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_1005396343602097771419764 | 10053963436020977714197647984554579964916340165529126313482691968160112341698677348594556515712271110455456972579616148606433788804672137385851945024777224 | 2025-04-16T16:52:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.571027 | [] | [] | null | null | null | null | null | -1.779523 | null | null | null | CO_1871626124010238026943721 | 1871626124010238026943721275113960271543424333417138408607919892712828452005662456650852226544237311621193176398564554532274825005623035605767033708551436 | 600217327059861408274149323150713630058207075057242268235516519693516720037075881530875969513445556258040420665848914743689198663967989346318489836219743 | [
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0,
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0,
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[
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true,
true,
true
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"Al",
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] | [
0.625,
0.375
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13,
13,
13,
13,
13,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-1087"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005334096253052918047323 | 10053340962530529180473239048411279761527619851764348327215958059601039418154912477950013848805116945504723780400709086786669938334188399651254732460528345 | 2025-04-16T17:43:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -66.010286 | [] | [] | null | null | null | null | null | 0.462759 | null | null | null | CO_4226566529274910138380346 | 4226566529274910138380346842211022200521873271423315368651242540580232101782394307458023727625463421376780623554859598923431219079276104139418451067106156 | 1933400053404453605120059504910515822114943473050101491835708870892431020466048324860638777782704112441410966851798469162263819505927968062763722126124742 | [
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[
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[
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[
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0
],
[
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true,
true,
true
] | Nb5Ni3 | Nb5Ni3 | A5B3 | [
"Nb",
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] | [
0.625,
0.375
] | [
41,
41,
41,
41,
41,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1099"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005329999765731668546419 | 10053299997657316685464194975623502796746980418609416620297595434501731446629561173086702476215216491026863964090671948455153511608197051615695664535091812 | 2025-04-16T16:31:58 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.32295 | [] | [] | null | null | null | null | null | -0.371909 | null | null | null | CO_9831462635856756791399645 | 9831462635856756791399645544730070416613678646928477462977695663222226477674546455645656414804947521040073191450136779580043435898764452552334223033131185 | 6103058478688577908949109031982194690897602450834354499603594661592375221832655817002398157336654254311325724802180983780636937443922200596956897264633938 | [
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0
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[
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1.78
],
[
3.56,
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5.34
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[
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[
0,
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3.56
],
[
3.56,
0,
3.56
],
[
1.78,
0,
5.34
]
] | [
true,
true,
true
] | NbNi5 | NbNi5 | A5B | [
"Nb",
"Ni"
] | [
0.16666666666666666,
0.8333333333333334
] | [
41,
28,
28,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005312210783055996752413 | 10053122107830559967524130176948731969361268813149801070611224082986523737458072870036974256857463855094068896001438966263397590031266697632301084393673458 | 2025-04-16T18:28:43 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -41.139106 | [] | [] | null | null | null | null | null | 1.858966 | null | null | null | CO_1249709415576412007577289 | 12497094155764120075772893505312307586297505715888286350148676755986010905105375525647939927540400872131006053624617896040731893334340308970300068390827636 | 10721505012966297863245098204597439233473317820569707065805501081886806005614500025658742947192388026576022008151803328624721266731731124457371581618881143 | [
[
1.755,
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0
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[
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0
],
[
0,
0,
7.02
]
] | [
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0,
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0,
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],
[
0,
1.755,
5.265
],
[
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0
]
] | [
true,
true,
true
] | Cu5Fe3 | Cu5Fe3 | A5B3 | [
"Cu",
"Fe"
] | [
0.625,
0.375
] | [
29,
29,
29,
29,
29,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-560"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005436710487240811086841 | 10054367104872408110868410934286935238033302251111848901044997122066708506802320432265480775024840916203742700112402409492105760001422226890306745218652469 | 2025-04-16T18:55:10 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -63.767346 | [] | [] | null | null | null | null | null | 2.705699 | null | null | null | CO_2112447451990872472498453 | 2112447451990872472498453377755805015770624291519516674136438994911978422003609834117844330628006620830192685323953455571079754837787986264926307510543084 | 13185254187216737149602833995742276016644331138619361093149776636810458639354080916541094408685580758136936237772723645732588180544171412883249817991769712 | [
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0
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[
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4.507061
],
[
1.38,
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]
] | [
[
0,
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0
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[
0,
0,
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[
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[
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2.253531
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[
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2.253531
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[
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4.507061
],
[
0,
-1.593487,
6.760592
],
[
1.38,
-3.983... | [
true,
true,
true
] | Nb5Ni3 | Nb5Ni3 | A5B3 | [
"Nb",
"Ni"
] | [
0.625,
0.375
] | [
41,
41,
41,
41,
41,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1384"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005493157708751886646301 | 10054931577087518866463010546979885872084834497973434942729157309266029511040092665933551901782554527885673564512027613985991553483594576977156518160025608 | 2025-04-16T20:30:11 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.704384 | [] | [] | null | null | null | null | null | 0.58749 | null | null | null | CO_1288606507976060703623638 | 12886065079760607036236384433617860052758621602371253718102419794980871022551681837195901000744299100171089949884694683552047093571075301292258049562065494 | 4763137369586649941020967913977004276283035848393879485465146234319091484945299683778822027620745681106048221131567471146296709494566692484072014579675247 | [
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[
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0
],
[
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0
]
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0,
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0
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[
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0
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[
0,
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0
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[
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[
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[
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2.065736
],
[
0,
2.921392,
2.065736
],
[
1.265,
5.112437,
2.0... | [
true,
true,
true
] | Fe4V4 | FeV | AB | [
"Fe",
"V"
] | [
0.5,
0.5
] | [
26,
26,
26,
26,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1524"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005472561097681382596725 | 1005472561097681382596725934347623796091082712177289725441405927543314076137162826967919766181049755317896101280246163232261331449087448689055066280650218 | 2025-04-17T17:35:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.543491 | [] | [] | null | null | null | null | null | 0.176631 | null | null | null | CO_8649348225612000434458325 | 8649348225612000434458325327789898745883439962471451997102766606224174713630447801190925471653459847845790568504386751201475164815472181537918688995584111 | 9978263621909168817145450903761885748066915094332154369526766960299417772151036442823619103248989545046038331213068994854938210165759951671097869516723625 | [
[
1.61,
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],
[
3.22,
0,
3.22
],
[
3.22,
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]
] | [
[
0,
0,
0
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3.22,
0,
0
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[
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[
3.22,
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0
],
[
3.22,
-3.22,
-3.22
],
[
4.83,
-4.83,
-1.61
]
] | [
true,
true,
true
] | Nb5Ni | Nb5Ni | A5B | [
"Nb",
"Ni"
] | [
0.8333333333333334,
0.16666666666666666
] | [
41,
41,
41,
41,
41,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-690"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005534504311808245727057 | 10055345043118082457270576230261298626935306435864740593046746142099987453240331292850896741184232523042078827501427589991161369805840795288824659016802492 | 2025-04-16T21:13:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -24.877868 | [] | [] | null | null | null | null | null | 0.326082 | null | null | null | CO_1096904256269467625728537 | 10969042562694676257285371447510797949988254513345272020793256619607502305974969883879760811211336972312641409653575068719340660664143292811448651861117006 | 606474430451246117620661442457427531093860921429672420092979989046007330082342310848860275776786219518622615348451464903502285945800096152003544199114872 | [
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0,
2.75
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[
0,
-2.75,
-2.75
],
[
1.375,
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1.375
]
] | [
[
0,
0,
0
],
[
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1.375
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[
-1.375,
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1.375
],
[
0,
-5.5,
0
],
[
0,
-2.75,
0
]
] | [
true,
true,
true
] | CuNi4 | CuNi4 | A4B | [
"Cu",
"Ni"
] | [
0.2,
0.8
] | [
29,
28,
28,
28,
28
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-684"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005521764769615827414989 | 10055217647696158274149891486708252971850443711568344828427346361862184921394905301489578432875230315360449354114448315636604742953106781849531125488337547 | 2025-04-16T16:08:11 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -17.415171 | [] | [] | null | null | null | null | null | 0.458185 | null | null | null | CO_8277243717578622571505098 | 8277243717578622571505098947712807402243373833363117436453482423156773819795361075614701582369346942520487598968363274388319521494867939670236648867177542 | 5106926793864758404209601750606418992071563236965988245002669656946293057208517573814834631197757982727242048077874510168559482321219383272317757783016044 | [
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0,
3.3
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[
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0,
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[
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]
] | [
[
0,
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0
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[
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1.65
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[
-3.3,
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3.3
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[
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1.65
],
[
-3.3,
0,
0
],
[
-3.3,
-3.3,
0
]
] | [
true,
true,
true
] | Al4Mg2 | Al2Mg | A2B | [
"Al",
"Mg"
] | [
0.6666666666666666,
0.3333333333333333
] | [
13,
13,
13,
13,
12,
12
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-717"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005505171431284578910370 | 10055051714312845789103709358890454592797669096942145716162826285757119258969210737211735768785875021356134686803292909863138575925515494471183767583783472 | 2025-04-16T17:10:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -33.413284 | [] | [] | null | null | null | null | null | -2.354204 | null | null | null | CO_1254313851619335567417639 | 12543138516193355674176399854446991204665123254234554322529715442628570249682363380014984978950569215247153731196219654725607277986143268234840140734855369 | 2970637245760116172560390094968385350406369057405014867308625224332586685900826338953599922972524221707716098822269825071958418497812597875459111125107150 | [
[
-3,
0,
3
],
[
-1.5,
-4.5,
-1.5
],
[
4.5,
-1.5,
1.5
]
] | [
[
0,
0,
0
],
[
1.5,
-1.5,
1.5
],
[
-1.5,
-1.5,
1.5
],
[
0,
-3,
3
],
[
0,
-3,
0
],
[
1.5,
-4.5,
1.5
],
[
-1.5,
-4.5,
1.5
]
] | [
true,
true,
true
] | Al4Ni3 | Al4Ni3 | A4B3 | [
"Al",
"Ni"
] | [
0.5714285714285714,
0.42857142857142855
] | [
13,
13,
13,
13,
28,
28,
28
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-791"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005603675028141533093495 | 10056036750281415330934956452283356635267893907932564853486499520122863834726838874939621934312022930608455797283833277021385349975079399971467007779548294 | 2025-04-16T16:06:55 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.404682 | [] | [] | null | null | null | null | null | -1.229623 | null | null | null | CO_7337849574927725342615341 | 7337849574927725342615341678577491409336617565251448563536816970210162129853649906058882541522564983995104935084655383793856483891735479582647863949910097 | 1441322893777699156322282240384706487429519441354617946750144198480801663412110652110196173551216685121828233814814282940856622421198092054733702912727518 | [
[
2.88,
0,
0
],
[
0,
9.976613,
0
],
[
0,
0,
4.70302
]
] | [
[
0,
0,
0
],
[
1.44,
7.482459,
0
],
[
1.44,
0.831384,
2.35151
],
[
1.44,
2.494153,
0
],
[
0,
4.988306,
0
],
[
0,
3.325538,
2.35151
],
[
1.44,
5.819691,
2.35151
],
[
0,
8.313844,
2.35151
]
] | [
true,
true,
true
] | Al3Ti5 | Al3Ti5 | A5B3 | [
"Al",
"Ti"
] | [
0.375,
0.625
] | [
13,
13,
13,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1417"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005634145920842268438528 | 10056341459208422684385288606990432457124032397732248029762796650178380216659760357426898669575358206633853573109523447905063344259388834650425332419900414 | 2025-04-16T20:42:26 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.158692 | [] | [] | null | null | null | null | null | 1.929813 | null | null | null | CO_8461925559941146478452704 | 8461925559941146478452704019471540024033676398693939945358500385333724587031558438266944394160520531621288242140420584049291014620911133976815906524015598 | 623975977737388802073599938281695983533666689794696851788461118084521858254469443022695107445352999452712660216389823692947206400804269908827209178645160 | [
[
2.63,
0,
0
],
[
0,
4.555294,
0
],
[
0,
0,
8.589544
]
] | [
[
0,
0,
0
],
[
1.315,
2.277647,
0
],
[
1.315,
0.759216,
2.147386
],
[
0,
0,
4.294772
],
[
1.315,
2.277647,
4.294772
],
[
1.315,
0.759216,
6.442158
],
[
0,
3.036862,
2.147386
],
[
0,
3.036862,
... | [
true,
true,
true
] | Nb3Ni5 | Nb3Ni5 | A5B3 | [
"Nb",
"Ni"
] | [
0.375,
0.625
] | [
41,
41,
41,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1558"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005671570245686008909882 | 1005671570245686008909882894757309172109541338403214550840490088530572957232041531643719127785898526545604206763847891702353185816162335606538961595385520 | 2025-04-16T21:09:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -18.284106 | [] | [] | null | null | null | null | null | 0.272319 | null | null | null | CO_1200961757439182149416946 | 12009617574391821494169468298463162152055632636867817214802084228865793038952300932586339569322073538174124985808737084156192234682585740685963381504106998 | 13305329083291119851792320475260995753372207307615806856053621211695152642090853592013660426172635285879181674475586309835054214608413361410604359282082728 | [
[
3,
0,
0
],
[
1.5,
-2.598076,
9.797959
],
[
0,
-5.196152,
0
]
] | [
[
0,
0,
0
],
[
3,
-5.196152,
4.89898
],
[
1.5,
-4.330127,
2.44949
],
[
1.5,
-2.598076,
0
],
[
1.5,
-2.598076,
4.89898
],
[
1.5,
-4.330127,
7.348469
],
[
3,
-1.732051,
2.44949
],
[
3,
-6.928203,
... | [
true,
true,
true
] | Al3Mg5 | Al3Mg5 | A5B3 | [
"Al",
"Mg"
] | [
0.375,
0.625
] | [
13,
13,
13,
12,
12,
12,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-1355"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005657155501100847588816 | 10056571555011008475888162408071114003489552997345173214057253964340043475741713303391639009070309502770781086234663063574727231096840295379413702235626749 | 2025-04-16T16:23:37 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.631392 | [] | [] | null | null | null | null | null | 1.566623 | null | null | null | CO_7328699885666067678177172 | 7328699885666067678177172964411510039577261175384388575399886787116979787825699150968225619779549205206791124405512383497048179477454345092108017209757801 | 3181716092373736434726526628983609866636865226735767620803401108001110523007419154032976481579552046778335594140982995143154577491710268563345077629245614 | [
[
3.04,
0,
0
],
[
0,
3.04,
3.04
],
[
0,
-6.08,
6.08
]
] | [
[
0,
0,
0
],
[
1.52,
-1.52,
1.52
],
[
0,
-3.04,
3.04
],
[
1.52,
1.52,
1.52
],
[
0,
0,
3.04
],
[
1.52,
-4.56,
4.56
],
[
1.52,
-1.52,
4.56
],
[
0,
-3.04,
6.08
]
] | [
true,
true,
true
] | Ag5Cu3 | Ag5Cu3 | A5B3 | [
"Ag",
"Cu"
] | [
0.625,
0.375
] | [
47,
47,
47,
47,
47,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1207"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005670605656319926535392 | 10056706056563199265353923766306619265341586170088284770761778021125026252105055067699216232554826443950529821885802007151917773056286579729818836464550479 | 2025-04-16T16:01:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.487689 | [] | [] | null | null | null | null | null | -3.052147 | null | null | null | CO_8402209150019573992807572 | 8402209150019573992807572969658416308603568455532817488073338789386974495977301219876987248722937543241881700651759628019631058105378906970226502524956533 | 6504302171290319562053951810591058345601524407929891010944227957621824265743547248854971624945670316298244195219753260389001588667545596969250656126112601 | [
[
2.97,
0,
0
],
[
-1.485,
-1.485,
4.455
],
[
1.485,
-7.425,
-1.485
]
] | [
[
0,
0,
0
],
[
1.485,
-1.485,
1.485
],
[
2.97,
-2.97,
0
],
[
2.97,
-5.94,
0
],
[
0,
-2.97,
2.97
],
[
1.485,
-4.455,
1.485
],
[
0,
-5.94,
2.97
],
[
1.485,
-7.425,
1.485
]
] | [
true,
true,
true
] | Al4Ni4 | AlNi | AB | [
"Al",
"Ni"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-996"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005850656456747510652935 | 10058506564567475106529357067999712362311936425556388068845367423929048343043896752609352555522755659905793946711955432446979499826716051677583736228613304 | 2025-04-16T17:43:54 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.174777 | [] | [] | null | null | null | null | null | 1.807399 | null | null | null | CO_8923268260590298466020492 | 8923268260590298466020492564262623563571796653574535070760900154761356913734093812521229152270651187689033489431550238665303130370737831324179820612320669 | 671875094617678351045510188219822558963036342907065373286423593110753776977959735202538427355316541430200810032268845279728268913037182690838814586825999 | [
[
1.355,
1.355,
-1.355
],
[
-1.355,
4.065,
1.355
],
[
5.42,
0,
5.42
]
] | [
[
0,
0,
0
],
[
1.355,
4.065,
1.355
],
[
2.71,
2.71,
2.71
],
[
4.065,
1.355,
4.065
],
[
0,
2.71,
0
],
[
1.355,
1.355,
1.355
],
[
2.71,
0,
2.71
],
[
4.065,
4.065,
4.065
]
] | [
true,
true,
true
] | Co7Ni | Co7Ni | A7B | [
"Co",
"Ni"
] | [
0.875,
0.125
] | [
27,
27,
27,
27,
27,
27,
27,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1155"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005818588316751114031218 | 10058185883167511140312186158425968668151232581806757776663335975560858162379027640817847579075363106022811492895512810053598426704756369171269600997631395 | 2025-04-16T18:16:00 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.176271 | [] | [] | null | null | null | null | null | -0.56983 | null | null | null | CO_1041824129698316820220821 | 1041824129698316820220821875433757661509510954614423004960460818150841645407166607658955648674839126980476331610347763270980722227077491813507893584465417 | 8608234858547333960953542962796367851072097842898836036243074320069422466583301269679274144864482189045248175743494375967470389307218042252245691894845698 | [
[
2.97,
0,
0
],
[
-1.485,
-1.485,
4.455
],
[
1.485,
-7.425,
-1.485
]
] | [
[
0,
0,
0
],
[
1.485,
-1.485,
1.485
],
[
2.97,
-2.97,
0
],
[
0,
-5.94,
2.97
],
[
0,
-2.97,
2.97
],
[
1.485,
-4.455,
1.485
],
[
2.97,
-5.94,
0
],
[
1.485,
-7.425,
1.485
]
] | [
true,
true,
true
] | Al4Fe4 | AlFe | AB | [
"Al",
"Fe"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-988"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005838411244203876714995 | 10058384112442038767149959970447817502142411391973904811741546179667018402527388476955097526218993528886806175129574391183543918343164855160230946566039605 | 2025-04-16T20:03:00 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.483911 | [] | [] | null | null | null | null | null | 0.492705 | null | null | null | CO_8407092454806003655050862 | 84070924548060036550508624097638258059310910906497550852728880429982697728280359900047463158205230248957335634330276362436227423907809337467937801182739 | 4292526177441017259030344642976951293850889721974343287122628898585341917866254413033770011690039724136234413034776195281527145838103531091002103407555445 | [
[
4.14,
-1.38,
1.38
],
[
-1.38,
-1.38,
4.14
],
[
1.38,
-4.14,
-1.38
]
] | [
[
0,
0,
0
],
[
1.38,
-1.38,
1.38
],
[
2.76,
-2.76,
2.76
],
[
0,
-2.76,
2.76
],
[
2.76,
-2.76,
0
],
[
4.14,
-4.14,
1.38
],
[
1.38,
-4.14,
1.38
],
[
2.76,
-5.52,
2.76
]
] | [
true,
true,
true
] | Cu3Ni5 | Cu3Ni5 | A5B3 | [
"Cu",
"Ni"
] | [
0.375,
0.625
] | [
29,
29,
29,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1118"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1005937399336459508893222 | 10059373993364595088932220715411141254502060310798104082977376896317706540686847337954428295285744837939966019591948273372812503589476941543703936426789647 | 2025-04-16T18:30:26 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -34.281834 | [] | [] | null | null | null | null | null | -1.134368 | null | null | null | CO_1683715810721398831591566 | 1683715810721398831591566371245302851666595330670678707883131893721859114462167964418167426958848890900598421250963151582643127602398168518155732836421231 | 8182704758425459989875632668038917486141436590658222700679352996671266529583970503116853205752821012121038352304597233464158982925445625204742310771410900 | [
[
2.75,
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0
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[
-1.375,
2.38157,
4.490731
],
[
1.375,
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4.490731
]
] | [
[
0,
0,
0
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[
0,
0,
4.490731
],
[
1.375,
-2.38157,
4.490731
],
[
1.375,
0.793857,
2.245366
],
[
2.75,
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2.245366
],
[
1.375,
-3.969283,
6.736097
],
[
2.75,
-4.76314,
4.490731
],
[
0,
-1.... | [
true,
true,
true
] | Al6Ni2 | Al3Ni | A3B | [
"Al",
"Ni"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-1382"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005975349506717188373959 | 10059753495067171883739595676172609387176219991973728059940703129453355460221084556444296906817793290457569418295781811364059537312205391675869615686559225 | 2025-04-16T20:19:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -57.546902 | [] | [] | null | null | null | null | null | -0.458397 | null | null | null | CO_1272929526932252680332188 | 12729295269322526803321885443188873310411447712999387305171147597010469129872562187905882114662516617341525973337105774870430998705644923464555743449453479 | 12961653236375541546080282542895049534454637164236926569485915954026699864035866111181232236302950121545120321235035480565874885688263740458815325790905852 | [
[
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0
],
[
-2.63,
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0
],
[
-1.315,
2.277647,
4.294772
]
] | [
[
0,
0,
0
],
[
-1.315,
-2.277647,
0
],
[
-5.26,
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2.147386
],
[
-2.63,
0,
0
],
[
-3.945,
-2.277647,
0
],
[
-1.315,
0.759216,
2.147386
],
[
-3.945,
0.759216,
2.147386
],
[
-2.63,
-1.518431... | [
true,
true,
true
] | Nb3Ni5 | Nb3Ni5 | A5B3 | [
"Nb",
"Ni"
] | [
0.375,
0.625
] | [
41,
41,
41,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1466"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006083044484487900267264 | 10060830444844879002672642002355861543161588455994628539487566849655630795353123134840235382258688924101968666225122900743391377087298217359717343798414961 | 2025-04-16T21:13:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.799866 | [] | [] | null | null | null | null | null | 0.533469 | null | null | null | CO_1021025196016304573610821 | 10210251960163045736108213762893510131692462828646165911419075484980806483974149414527029637135417842551848744098381496662672992226898100886515735185030683 | 2851295016134834724339559976501025294759711165603506360815402008555551696437079432757063824294872313561575845937707532521114609332669415407071001415987324 | [
[
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0,
2.74
],
[
0,
-2.74,
-2.74
],
[
2.74,
-5.48,
2.74
]
] | [
[
0,
0,
0
],
[
-1.37,
-4.11,
1.37
],
[
0,
-5.48,
2.74
],
[
-1.37,
-1.37,
1.37
],
[
0,
-2.74,
2.74
],
[
1.37,
-6.85,
1.37
],
[
0,
-2.74,
0
],
[
1.37,
-4.11,
1.37
]
] | [
true,
true,
true
] | CuNi7 | CuNi7 | A7B | [
"Cu",
"Ni"
] | [
0.125,
0.875
] | [
29,
28,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1063"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006088868810128147964904 | 10060888688101281479649045303650372537272850977428786579877687153275260601219664480355085511531099767921730149589900168449089572153356347217448609946961045 | 2025-04-16T20:24:25 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.223646 | [] | [] | null | null | null | null | null | 1.53742 | null | null | null | CO_1285900317944823206544027 | 12859003179448232065440279957732295468751438693097003061841050005059208843498781081284208946745194358948258673990207450858934282054946530234688823809902066 | 7697611041007935241334584418566481100131378233295326687524300930656408464687826311525166712239729753997757322339107148397107061797560868219417032509910647 | [
[
1.82,
1.82,
0
],
[
-3.64,
5.46,
-1.82
],
[
-1.82,
0,
5.46
]
] | [
[
0,
0,
0
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[
-1.82,
1.82,
3.64
],
[
0,
1.82,
1.82
],
[
0,
3.64,
0
],
[
-1.82,
3.64,
1.82
],
[
-3.64,
3.64,
3.64
],
[
-1.82,
5.46,
0
],
[
-3.64,
5.46,
1.82
]
] | [
true,
true,
true
] | Fe2V6 | FeV3 | A3B | [
"Fe",
"V"
] | [
0.25,
0.75
] | [
26,
26,
23,
23,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-412"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006066003442296436199703 | 10060660034422964361997033912611468360742556727003782079771541243311006866849917507753556240434220580847095711803645803286793217008981988574445126248592077 | 2025-04-16T17:32:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.839796 | [] | [] | null | null | null | null | null | 1.358219 | null | null | null | CO_1201377385923040011800152 | 12013773859230400118001521892039543339225950104190933753201351260113100187806635782709767283910206373386653403621972466427922362937524547275555710423843894 | 11667958251146148279521619568889339658409160676678299856109929265835379370338181353510740558862433740452022016637744282148774732974523564028065550468559755 | [
[
3.04,
0,
0
],
[
0,
0,
6.08
],
[
0,
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0
]
] | [
[
0,
0,
0
],
[
1.52,
-1.52,
1.52
],
[
0,
-3.04,
3.04
],
[
1.52,
-4.56,
4.56
],
[
0,
0,
3.04
],
[
1.52,
-1.52,
4.56
],
[
0,
-3.04,
0
],
[
1.52,
-4.56,
1.52
]
] | [
true,
true,
true
] | Ag5Cu3 | Ag5Cu3 | A5B3 | [
"Ag",
"Cu"
] | [
0.625,
0.375
] | [
47,
47,
47,
47,
47,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1226"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1006122582380080634501048 | 10061225823800806345010485661408310343267659156425658495297896406451395876806702261717307972003356188243822159457264454202517021759064688670770228321963973 | 2025-04-16T20:04:30 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -24.657839 | [] | [] | null | null | null | null | null | 0.680365 | null | null | null | CO_6335280631351963699190180 | 6335280631351963699190180797193031609233071355032707369466270959727674457969196026559471094210139100415254732314660248474746248883690208939237827734933180 | 7362266800346783664352691406816893399855042361892265343830596240505163724146456824373177714692118206456134169893190041332653911392188761886624203161675526 | [
[
-3.27,
0,
3.27
],
[
0,
-3.27,
-3.27
],
[
3.27,
-6.54,
3.27
]
] | [
[
0,
0,
0
],
[
-1.635,
-4.905,
1.635
],
[
0,
-6.54,
3.27
],
[
-1.635,
-1.635,
1.635
],
[
0,
-3.27,
3.27
],
[
1.635,
-8.175,
1.635
],
[
0,
-3.27,
0
],
[
1.635,
-4.905,
1.635
]
] | [
true,
true,
true
] | Al6Mg2 | Al3Mg | A3B | [
"Al",
"Mg"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-887"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006214301539307412735079 | 10062143015393074127350797151520894646557731715699191046202740512059460536379934198497612523603050510535429418778560925783223857417110112983136274496147051 | 2025-04-16T15:44:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.710085 | [] | [] | null | null | null | null | null | -0.152806 | null | null | null | CO_4698624202755322123534647 | 4698624202755322123534647230306822179697414691908146923783582683949710885303435792873884837828104912171612566119055643408953102807844547597958953785439961 | 12886909742578157625811139579164674877611267707577861245204415570038452428852972478934715561029326483414905869623550268326244555149837045253371366934037593 | [
[
2.81,
0,
0
],
[
0,
0,
5.62
],
[
0,
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0
]
] | [
[
0,
0,
0
],
[
1.405,
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1.405
],
[
0,
-2.81,
2.81
],
[
0,
0,
2.81
],
[
0,
-2.81,
0
],
[
1.405,
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4.215
],
[
1.405,
-1.405,
4.215
],
[
1.405,
-4.215,
1.405
]
] | [
true,
true,
true
] | Fe5V3 | Fe5V3 | A5B3 | [
"Fe",
"V"
] | [
0.625,
0.375
] | [
26,
26,
26,
26,
26,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1228"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1006202366205010607234452 | 10062023662050106072344521397504869222784521666234354832154240227684047767485700494819927574749026924587539700921136628214649209830013598500866126480608483 | 2025-04-16T15:23:08 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -24.884745 | [] | [] | null | null | null | null | null | 1.467992 | null | null | null | CO_5946475721986730058051356 | 594647572198673005805135666923590810803705364271536493127446931050651948456513378370684987387567962727990209877648034608860479692673731010066532494386881 | 2534979668212004154170782289577015980821204934486812443002980316843148597431009967164023123709347765384788887983540405138578250428451094985777388805053214 | [
[
0,
-2.95,
2.95
],
[
2.95,
2.95,
2.95
],
[
-2.95,
2.95,
2.95
]
] | [
[
0,
0,
0
],
[
-1.475,
1.475,
4.425
],
[
-1.475,
1.475,
1.475
],
[
0,
2.95,
2.95
],
[
1.475,
1.475,
4.425
],
[
0,
0,
2.95
],
[
1.475,
1.475,
1.475
],
[
0,
2.95,
5.9
]
] | [
true,
true,
true
] | Ag3Cu5 | Ag3Cu5 | A5B3 | [
"Ag",
"Cu"
] | [
0.375,
0.625
] | [
47,
47,
47,
29,
29,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1249"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006219935762748906354829 | 1006219935762748906354829265772871311757797992144710908524974230204111357856363823183456062378334843994463712687934085771713186837885891680018363134888785 | 2025-04-16T15:42:56 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -29.682752 | [] | [] | null | null | null | null | null | 1.448031 | null | null | null | CO_1291004355375389104950883 | 12910043553753891049508838250455554170887805660931930216947107808543939387701689518196365891120102024044935116308738924748619658783148564188466242454025939 | 5887488735110261883336700770073809244524944937473744210285701742281628369455143212107929830868206081837198037438930409719141926219098993021179837854705130 | [
[
2.48,
0,
0
],
[
-1.24,
2.147743,
0
],
[
0,
0,
12.149469
]
] | [
[
0,
0,
0
],
[
0,
0,
4.049823
],
[
0,
0,
8.099646
],
[
1.24,
0.715914,
2.024911
],
[
1.24,
0.715914,
6.074735
],
[
1.24,
0.715914,
10.124558
]
] | [
true,
true,
true
] | Cu4Fe2 | Cu2Fe | A2B | [
"Cu",
"Fe"
] | [
0.6666666666666666,
0.3333333333333333
] | [
29,
29,
29,
29,
26,
26
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-1277"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006405668168679813253414 | 10064056681686798132534149546424975883564337371140181895206041359994776514474124092924176992978825036465982283129822569213694802930898647080470136208403803 | 2025-04-16T21:14:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -35.095439 | [] | [] | null | null | null | null | null | -1.947973 | null | null | null | CO_5258397194883278947172976 | 5258397194883278947172976286460595277963362131342251353394423655615611898288099727043196493865586528942275061385089695668487061998522044010137164651942090 | 3817385799443870242911713881594461304585623496396742252245945670337979501085814491506544225858550089802686624974375834231093063819923256661523813254735136 | [
[
1.945,
3.89,
1.945
],
[
-1.945,
3.89,
-1.945
],
[
-5.835,
0,
1.945
]
] | [
[
0,
0,
0
],
[
-1.945,
5.835,
0
],
[
-3.89,
3.89,
0
],
[
-3.89,
5.835,
1.945
],
[
0,
3.89,
0
],
[
-1.945,
3.89,
1.945
],
[
-1.945,
1.945,
0
],
[
-3.89,
1.945,
1.945
]
] | [
true,
true,
true
] | Al6Ni2 | Al3Ni | A3B | [
"Al",
"Ni"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-446"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1006416117121319962358691 | 10064161171213199623586912201591264001431859836353422802641863471021364951588762969608980439853508502196260017333729068691505480928114209218703499469215597 | 2025-04-16T17:41:26 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -29.34753 | [] | [] | null | null | null | null | null | -0.104094 | null | null | null | CO_3498413348127002146633561 | 3498413348127002146633561923996566018213719871830886274917497875673230344705747702927239864209665471429217899702984214411145353144698291179249306052037825 | 1022365013169979285787774517055663760349011403218484920897399767948860367887007630257538186700313644717879379929142057151456410313681356096850158567051066 | [
[
1.755,
1.755,
0
],
[
-7.02,
8.775,
8.775
],
[
0,
-1.755,
1.755
]
] | [
[
0,
0,
0
],
[
0,
1.755,
1.755
],
[
-1.755,
1.755,
3.51
],
[
-3.51,
5.265,
5.265
],
[
-3.51,
7.02,
7.02
],
[
-1.755,
3.51,
5.265
],
[
-5.265,
7.02,
8.775
]
] | [
true,
true,
true
] | Cu5Ni2 | Cu5Ni2 | A5B2 | [
"Cu",
"Ni"
] | [
0.7142857142857143,
0.2857142857142857
] | [
29,
29,
29,
29,
29,
28,
28
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-162"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006546326085638599100623 | 10065463260856385991006237257769638736853319280383878243155472153490885688757875107594710841030511223963854116419673439477787735183935009141586726353598492 | 2025-04-16T18:43:26 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.034809 | [] | [] | null | null | null | null | null | 1.445157 | null | null | null | CO_6949379583634863664665348 | 6949379583634863664665348247162075460024604352298226376029042031115593398508445668063369570736908983435987459320741975605936923761390018314798104838844613 | 8295074921799124219697220029414747522198900546446670169601600522200475843432867132668953274831310390803513757131946275234172295708254505650539591220689236 | [
[
1.425,
1.425,
-1.425
],
[
2.85,
0,
2.85
],
[
4.275,
-7.125,
-4.275
]
] | [
[
0,
0,
0
],
[
1.425,
-1.425,
-1.425
],
[
2.85,
0,
0
],
[
4.275,
-1.425,
-1.425
],
[
2.85,
-2.85,
-2.85
],
[
4.275,
-4.275,
-1.425
],
[
4.275,
-4.275,
-4.275
],
[
5.7,
-5.7,
-2.85
]
] | [
true,
true,
true
] | Al2Fe6 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
26,
26,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1042"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1006518961237699173335037 | 10065189612376991733350370102444831379751582433605328700839672516128117623318714593094736826805971048665222082784808724703663869705485609820705194029821687 | 2025-04-16T21:43:25 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.422399 | [] | [] | null | null | null | null | null | 1.327316 | null | null | null | CO_9514243960487197496275853 | 9514243960487197496275853225780075349458171872019853739722310373261373344447265320180517349950045379448172918578185980894143027853490637718631060999423930 | 2047701609474156902528024518913291653740932275488427296537821930609697008098695517913053613658959713512826583285496958234429306500704414166104397488696955 | [
[
2.77,
0,
0
],
[
0,
0,
2.77
],
[
0,
-8.31,
0
]
] | [
[
0,
0,
0
],
[
1.385,
-1.385,
1.385
],
[
0,
-2.77,
0
],
[
1.385,
-4.155,
1.385
],
[
0,
-5.54,
0
],
[
1.385,
-6.925,
1.385
]
] | [
true,
true,
true
] | Fe5V | Fe5V | A5B | [
"Fe",
"V"
] | [
0.8333333333333334,
0.16666666666666666
] | [
26,
26,
26,
26,
26,
23
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"FeV-692"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006527421737717619758270 | 10065274217377176197582707851953427038299983692993491247160800493657718915762128064892310645642575982060309401951531291716025696699578538567842828613513488 | 2025-04-16T16:06:34 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -45.942885 | [] | [] | null | null | null | null | null | 0.392696 | null | null | null | CO_6809636437174478775791784 | 6809636437174478775791784213369304356650805110536732829733275178162025425267267854407540129051410679066747387076103404487239426166866430125070733747315815 | 2930480900159839015653784781237231617086016650193949495172133774871558631761624223182566038471291184499606408252462280844400083444996963505394357710633148 | [
[
3.02,
0,
0
],
[
-1.51,
-1.51,
4.53
],
[
0,
-6.04,
0
]
] | [
[
0,
0,
0
],
[
1.51,
-1.51,
1.51
],
[
0,
-3.02,
3.02
],
[
0,
-3.02,
0
],
[
1.51,
-4.53,
1.51
],
[
0,
-6.04,
3.02
]
] | [
true,
true,
true
] | Nb3Ni3 | NbNi | AB | [
"Nb",
"Ni"
] | [
0.5,
0.5
] | [
41,
41,
41,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-723"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003231721562921806324131 | 10032317215629218063241311024684214608762214950297233172686874125657636431265619670195115091043597514923630862451142941789701380664853254628230424545951658 | 2025-04-16T21:57:13 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -17.082316 | [] | [] | null | null | null | null | null | 0.796855 | null | null | null | CO_3063426971944783633940718 | 3063426971944783633940718914863128810840997514989243760014800728132292688522610438086217287402094374931273927133982219028512253629663123280377719292818381 | 11925834583461678940594013990221182337104857194898456250556923854552782867649879024579460006419731722972152319199131489150189082350166777212153889095907949 | [
[
3.06,
0,
0
],
[
0,
-6.12,
3.06
],
[
0,
-3.06,
-3.06
]
] | [
[
0,
0,
0
],
[
1.53,
-4.59,
-1.53
],
[
0,
-6.12,
0
],
[
0,
-3.06,
0
],
[
1.53,
-1.53,
-1.53
],
[
1.53,
-4.59,
1.53
]
] | [
true,
true,
true
] | Ag4Cu2 | Ag2Cu | A2B | [
"Ag",
"Cu"
] | [
0.6666666666666666,
0.3333333333333333
] | [
47,
47,
47,
47,
29,
29
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-714"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003307234285844605408818 | 10033072342858446054088185491798586192991399752213149274278995722556917148372087801601265204963643290536560989722165786329880038928907666166669243417229479 | 2025-04-16T18:26:36 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -59.405265 | [] | [] | null | null | null | null | null | 1.511464 | null | null | null | CO_5689002786471507076120306 | 5689002786471507076120306469116372010413149753417238815832294655412475717161376459129505456585681245155534134574789912572021712048757071561120604869655984 | 8602584449681163128229169108861707396212355683161262619411058628039353883205986086636809106957636418600838206305434620678865641510469735665201136832782089 | [
[
2.8,
0,
0
],
[
-1.4,
-1.4,
4.2
],
[
1.4,
-7,
-1.4
]
] | [
[
0,
0,
0
],
[
1.4,
-1.4,
1.4
],
[
0,
-2.8,
2.8
],
[
2.8,
-2.8,
0
],
[
1.4,
-4.2,
1.4
],
[
0,
-5.6,
2.8
],
[
2.8,
-5.6,
0
],
[
1.4,
-7,
1.4
]
] | [
true,
true,
true
] | AlFe7 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
26,
26,
26,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1060"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003312878836584194352055 | 10033128788365841943520555946291802571361323298828669946813107824283993990664394290948834323808413603025322718969044141043261957644436589756593838715019325 | 2025-04-17T18:48:22 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.402968 | [] | [] | null | null | null | null | null | -2.967426 | null | null | null | CO_6483062044044000934607513 | 648306204404400093460751380374430520656873000623853105125365967488018465500251007200840082344713391238113007706890228766150365559410520484014304781027979 | 4655229584660676717013143437189624231869931412164041931875965573796854968778967148951693857014382228924838927440247285345142416583472222178418461898780729 | [
[
2.97,
0,
0
],
[
-1.485,
-1.485,
4.455
],
[
1.485,
-7.425,
-1.485
]
] | [
[
0,
0,
0
],
[
1.485,
-1.485,
1.485
],
[
2.97,
-2.97,
0
],
[
1.485,
-4.455,
1.485
],
[
0,
-2.97,
2.97
],
[
0,
-5.94,
2.97
],
[
2.97,
-5.94,
0
],
[
1.485,
-7.425,
1.485
]
] | [
true,
true,
true
] | Al4Ni4 | AlNi | AB | [
"Al",
"Ni"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-980"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003373171889977919884440 | 10033731718899779198844401121947421953230548155229103930668517938849954814535416754646968674362136421523195428173245313867241418476883637951373795026397721 | 2025-04-16T20:58:52 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -47.138732 | [] | [] | null | null | null | null | null | 0.146026 | null | null | null | CO_1124149297055779769898399 | 11241492970557797698983997843778178785791624409400757263140431571351028386283606167942999339585537117877497845307623877970145649596988940115516060192052558 | 12556180551239511995532414406706845937688866843879092247916014885352042794683959157152783308634970840235970880103124415491664308477505207722820065234127806 | [
[
1.715,
1.715,
0
],
[
-1.715,
1.715,
-3.43
],
[
-3.43,
5.145,
5.145
]
] | [
[
0,
0,
0
],
[
-1.715,
3.43,
-1.715
],
[
0,
1.715,
-1.715
],
[
-1.715,
5.145,
0
],
[
-3.43,
5.145,
1.715
],
[
0,
3.43,
0
],
[
-1.715,
3.43,
1.715
],
[
-1.715,
5.145,
3.43
]
] | [
true,
true,
true
] | Co3Ni5 | Co3Ni5 | A5B3 | [
"Co",
"Ni"
] | [
0.375,
0.625
] | [
27,
27,
27,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-381"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003540553531771603937222 | 1003540553531771603937222203406277365435170297470063854828538516159924596378363908106128762626472528634379387780670931920877794866352264744732715261717035 | 2025-04-16T17:47:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -52.985742 | [] | [] | null | null | null | null | null | -0.003566 | null | null | null | CO_1230135443112240160935459 | 12301354431122401609354592849339255909877450901781080549894361602726360715569567546719860612255168127709896206935966722693141529721681604485061351165878284 | 284034015978939352166485520778305505717752380102543911926525817906822956460289748551460948239585978056685791914661339086290591403238586531390966826748500 | [
[
1.705,
1.705,
0
],
[
-6.82,
6.82,
0
],
[
0,
0,
3.41
]
] | [
[
0,
0,
0
],
[
0,
1.705,
1.705
],
[
-1.705,
1.705,
0
],
[
-1.705,
3.41,
1.705
],
[
-3.41,
3.41,
0
],
[
-3.41,
5.115,
1.705
],
[
-5.115,
5.115,
0
],
[
-5.115,
6.82,
1.705
]
] | [
true,
true,
true
] | Co7Ni | Co7Ni | A7B | [
"Co",
"Ni"
] | [
0.875,
0.125
] | [
27,
27,
27,
27,
27,
27,
27,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-243"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003555731753678373785160 | 10035557317536783737851606921131294785306111298733727474705416875315766237426567169933549194983328817049356770121174046449729429729061820522180049292374605 | 2025-04-16T20:36:09 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.320211 | [] | [] | null | null | null | null | null | -1.27142 | null | null | null | CO_7033349672562807075512114 | 7033349672562807075512114843002576010513695081405771843369153219174291282604031824648232983148190527470095108818184822861114595816454374628941091470697726 | 11489866822619726991107872361096573378235797142678315529837722931037127369366014207805843628723603346009752231915230900194321725150796398745285312746104744 | [
[
2.87,
0,
0
],
[
-1.435,
2.485493,
4.68669
],
[
1.435,
-7.456479,
4.68669
]
] | [
[
0,
0,
0
],
[
0,
0,
4.68669
],
[
1.435,
-2.485493,
4.68669
],
[
1.435,
0.828498,
2.343345
],
[
2.87,
-1.656995,
2.343345
],
[
2.87,
-4.970986,
4.68669
],
[
0,
-1.656995,
7.030036
],
[
1.435,
-4.1... | [
true,
true,
true
] | Al5Ti3 | Al5Ti3 | A5B3 | [
"Al",
"Ti"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1384"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003561069642538143484214 | 10035610696425381434842145112554434148425283121095567619215119053154168031572594063853574125501494829729007603976932425104732844050078956226120487405356331 | 2025-04-16T20:07:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.344278 | [] | [] | null | null | null | null | null | 0.213001 | null | null | null | CO_8867065275334606457428929 | 886706527533460645742892981693801039968700203175002041796339781392278473544507410406550285207667053843969283285706109918227836493475050219945793195488529 | 6217446139322984047155117019826424644116651135506500234686392909362238799792459331263054562002850952301499445867759197929569048673722986695463126435695196 | [
[
1.775,
3.55,
1.775
],
[
-3.55,
0,
3.55
],
[
0,
-3.55,
3.55
]
] | [
[
0,
0,
0
],
[
0,
1.775,
1.775
],
[
-1.775,
0,
1.775
],
[
0,
-1.775,
1.775
],
[
-1.775,
-1.775,
3.55
],
[
-1.775,
1.775,
3.55
],
[
0,
0,
3.55
],
[
-1.775,
0,
5.325
]
] | [
true,
true,
true
] | Fe5V3 | Fe5V3 | A5B3 | [
"Fe",
"V"
] | [
0.625,
0.375
] | [
26,
26,
26,
26,
26,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-598"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003533775799019706042181 | 10035337757990197060421815872780779517092183224890595419521465542434425439993449287143819450517225037701728620875482406146243827209804854697162996661480508 | 2025-04-16T17:38:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.163692 | [] | [] | null | null | null | null | null | 0.977901 | null | null | null | CO_2837298603820840233944690 | 2837298603820840233944690534030566722982249530002108653703064089125285637593453094623004532068576000776325510429317512786179256497131303301922752917690633 | 2804582132127858788175846326602286403362833676014935364383559136838955164774804063866283055252820660351841243959779614873766126625104202262562279861415910 | [
[
1.445,
1.445,
-1.445
],
[
-1.445,
1.445,
1.445
],
[
8.67,
0,
8.67
]
] | [
[
0,
0,
0
],
[
2.89,
0,
2.89
],
[
1.445,
1.445,
1.445
],
[
4.335,
1.445,
4.335
],
[
5.78,
0,
5.78
],
[
7.225,
1.445,
7.225
]
] | [
true,
true,
true
] | Al2Fe4 | AlFe2 | A2B | [
"Al",
"Fe"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
13,
26,
26,
26,
26
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-749"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003414497794555186035316 | 100341449779455518603531655405510622653051903801648100654238598344727924572741386495919783772667055939378114413507070030456129853598954936054307300084126 | 2025-04-16T20:16:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -20.468313 | [] | [] | null | null | null | null | null | 0.642941 | null | null | null | CO_1044199956542827204758877 | 1044199956542827204758877637858940305036211895544035951728803783487780376313783418496740331595596628090374710998338214480700020640347255832194115700458866 | 10690130119659372608510269703459269203391610440987193489072310747212640770087482345688494904903686754726616102719149250316180188934145280908467558084321369 | [
[
2.56,
0,
0
],
[
1.28,
6.651075,
0
],
[
0,
0,
4.180463
]
] | [
[
0,
0,
0
],
[
1.28,
2.217025,
0
],
[
2.56,
4.43405,
0
],
[
1.28,
0.739008,
2.090231
],
[
2.56,
2.956033,
2.090231
],
[
1.28,
5.173058,
2.090231
]
] | [
true,
true,
true
] | AgCu5 | AgCu5 | A5B | [
"Ag",
"Cu"
] | [
0.16666666666666666,
0.8333333333333334
] | [
47,
29,
29,
29,
29,
29
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1311"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003458019201402945173180 | 10034580192014029451731803953132500727881900813359674595088906181806167864713976795862794911906978062869774843594297600521990212566039310601156535609941455 | 2025-04-16T22:03:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -41.009635 | [] | [] | null | null | null | null | null | -2.930055 | null | null | null | CO_6916745793257972626282540 | 691674579325797262628254096895057550135108138861460551032336492570196424633942528745830216837910424579983249051884728651035647022771647321944460000178114 | 2850109330000881459177504761422655590599941193814772370993665504895959886683432038685167451541399942445473140319871931154674224010204702454019609540820436 | [
[
2.59,
0,
0
],
[
0,
4.486012,
4.229452
],
[
0,
-4.486012,
4.229452
]
] | [
[
0,
0,
0
],
[
0,
0,
4.229452
],
[
1.295,
0.747669,
2.114726
],
[
1.295,
-2.243006,
4.229452
],
[
1.295,
2.243006,
4.229452
],
[
1.295,
0.747669,
6.344179
],
[
0,
-1.495337,
6.344179
],
[
0,
-1.49... | [
true,
true,
true
] | Al3Ni5 | Al3Ni5 | A5B3 | [
"Al",
"Ni"
] | [
0.375,
0.625
] | [
13,
13,
13,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-1489"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003408792604375820740831 | 10034087926043758207408312612590374768298393249920916180691625664628974188844786603362490818129072508698053196218408493923752954432298251361525206780454410 | 2025-04-16T20:49:43 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -42.880674 | [] | [] | null | null | null | null | null | -3.157056 | null | null | null | CO_9707111445846749168052755 | 9707111445846749168052755390727362324841209761598322256701717275250829225818805118846025416626742255598623384107951238338847913548901587454167175552026239 | 994290769386700693541441198468196529738951782059512771768411587699576412174897248233194443105231512187009865810688479141760155021620197408582145842982478 | [
[
1.795,
3.59,
1.795
],
[
-1.795,
3.59,
-1.795
],
[
-5.385,
0,
1.795
]
] | [
[
0,
0,
0
],
[
-1.795,
5.385,
0
],
[
-3.59,
3.59,
0
],
[
-3.59,
5.385,
1.795
],
[
0,
3.59,
0
],
[
-1.795,
1.795,
0
],
[
-1.795,
3.59,
1.795
],
[
-3.59,
1.795,
1.795
]
] | [
true,
true,
true
] | Al2Ni6 | AlNi3 | A3B | [
"Al",
"Ni"
] | [
0.25,
0.75
] | [
13,
13,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-506"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003669001231648790499072 | 10036690012316487904990727353854857445103867765837177049490967911903834684583755893680515713908831601982134786927468733388818943321335310350483189870165116 | 2025-04-16T16:07:34 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.827045 | [] | [] | null | null | null | null | null | 0.90587 | null | null | null | CO_8146461780882806389907382 | 8146461780882806389907382502406035607442988673306631753993884858662949148766902201180979489973178737874903511431180174095244651194421244994873342344153158 | 9076506846525774643320156566390905713186814554795344869922539927923387849397076064952868831120459784078568425889712393385228047123201403287905218235471629 | [
[
2.75,
0,
0
],
[
-1.375,
2.38157,
0
],
[
0,
0,
17.962925
]
] | [
[
0,
0,
0
],
[
0,
0,
4.490731
],
[
0,
0,
8.981463
],
[
0,
0,
13.472194
],
[
1.375,
0.793857,
2.245366
],
[
1.375,
0.793857,
6.736097
],
[
1.375,
0.793857,
11.226828
],
[
1.375,
0.793857,
15.71... | [
true,
true,
true
] | Al6Fe2 | Al3Fe | A3B | [
"Al",
"Fe"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1328"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003640798159318123574689 | 1003640798159318123574689068816187409348970713363790590930419464935640389479247355616658097806167293180087689246730270288062476498392061106528477764710075 | 2025-04-16T20:20:36 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.20125 | [] | [] | null | null | null | null | null | 0.507862 | null | null | null | CO_3568025272291388688949271 | 356802527229138868894927186447930266685770071300024774912121626190035469660267008425407799487388422805766738107323409949148635989416793604429528822628796 | 9974033974337890139805367009960860444921124566399174645149049344027950703329467863293782106357802565327282027814798303435390487275317038705829871367471192 | [
[
0,
0,
3.951844
],
[
3.63,
2.095781,
0
],
[
-2.42,
4.191563,
0
]
] | [
[
0,
0,
0
],
[
-1.21,
2.095781,
0
],
[
0,
4.191563,
0
],
[
1.21,
0.698594,
1.975922
],
[
1.21,
2.095781,
0
],
[
2.42,
2.794375,
1.975922
],
[
0,
2.794375,
1.975922
],
[
1.21,
4.890157,
1.97592... | [
true,
true,
true
] | Co4Ni4 | CoNi | AB | [
"Co",
"Ni"
] | [
0.5,
0.5
] | [
27,
27,
27,
27,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1524"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003612893387306725272436 | 10036128933873067252724362193329078685519760583467999999273307738131091136385981115871874109787827638122582707916613420583289789139515059989529355884721224 | 2025-04-16T20:58:52 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -47.853345 | [] | [] | null | null | null | null | null | -0.246904 | null | null | null | CO_5997957817297491498770892 | 5997957817297491498770892081126122574314392047856953540716654094294888189209516430864513685867520889050706568321362298981853865563713499482749555333360886 | 5291339911112643514543470401464961032694973745155804920952148163116186127518450990169387883992597408960882977722293430213921854893227394612175901300898646 | [
[
1.875,
1.875,
0
],
[
-3.75,
1.875,
1.875
],
[
3.75,
-3.75,
7.5
]
] | [
[
0,
0,
0
],
[
0,
1.875,
1.875
],
[
0,
0,
3.75
],
[
1.875,
0,
5.625
],
[
1.875,
0,
1.875
],
[
1.875,
-1.875,
3.75
],
[
3.75,
-1.875,
5.625
],
[
1.875,
-1.875,
7.5
]
] | [
true,
true,
true
] | Al4Fe4 | AlFe | AB | [
"Al",
"Fe"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-358"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003735706368305788318131 | 10037357063683057883181316281303481507820156480655048318785909017860327823152401731071977894145895175553750434578737208797307111983294960090490235968022701 | 2025-04-16T16:54:22 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -50.465994 | [] | [] | null | null | null | null | null | 0.018316 | null | null | null | CO_6869686549719612793379455 | 6869686549719612793379455541614919210376206313377617794933210028072594802830071820552643215303263447432180919413516756273378730488500934886131785419241109 | 12478320746550022346730970998125747972991341674677878845135904152173211246290177670594722021808850314415692673957931720992834875746707404184762638130567936 | [
[
1.77,
3.54,
1.77
],
[
-3.54,
1.77,
1.77
],
[
-1.77,
-1.77,
3.54
]
] | [
[
0,
0,
0
],
[
0,
1.77,
1.77
],
[
-1.77,
0,
1.77
],
[
-3.54,
0,
3.54
],
[
-1.77,
1.77,
3.54
],
[
-3.54,
1.77,
5.31
]
] | [
true,
true,
true
] | Fe4V2 | Fe2V | A2B | [
"Fe",
"V"
] | [
0.6666666666666666,
0.3333333333333333
] | [
26,
26,
26,
26,
23,
23
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"FeV-85"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003728395099364276565534 | 10037283950993642765655349353270587467969426518156845901807562649231975399725605200085397151739211117303657700541750382741692570907621018174099474709424193 | 2025-04-16T21:09:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -56.35409 | [] | [] | null | null | null | null | null | 0.125876 | null | null | null | CO_1278339792462979850175196 | 12783397924629798501751969083462620485358415592320054758308292730965681854501102138189019584998343627214094368529936164626482152202013154199269229075307127 | 5060274719865020310130231296591106066799687404684229081343899528246586122148634172063891495430156010188897080478887748627715638276356776507818925469761746 | [
[
1.8,
1.8,
0
],
[
-5.4,
5.4,
3.6
],
[
1.8,
-1.8,
3.6
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6
],
[
0,
1.8,
1.8
],
[
-1.8,
1.8,
3.6
],
[
-1.8,
3.6,
5.4
],
[
1.8,
0,
1.8
],
[
-1.8,
3.6,
1.8
],
[
-3.6,
3.6,
3.6
]
] | [
true,
true,
true
] | Al2Fe6 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
26,
26,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-543"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003875113661131140781431 | 10038751136611311407814319671036909733644597199964116774034050857754362704678037373158930589636478834746934695627654042490804729872897548388653561070521248 | 2025-04-16T21:37:22 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.770307 | [] | [] | null | null | null | null | null | 1.725354 | null | null | null | CO_4227292054151607927389236 | 4227292054151607927389236641757170954200140177371873624488417108760990667951764545951739001283617113229825603194192313150195096072935354516025645274143042 | 2025549739969922789436450723505910028168495158969116875666188615513232259097086275320172745001753071924605970319299099733846864545119321630152715260546400 | [
[
1.84,
1.84,
0
],
[
-5.52,
5.52,
3.68
],
[
1.84,
-1.84,
3.68
]
] | [
[
0,
0,
0
],
[
0,
1.84,
1.84
],
[
-1.84,
1.84,
3.68
],
[
-1.84,
3.68,
5.52
],
[
1.84,
0,
1.84
],
[
0,
0,
3.68
],
[
-1.84,
3.68,
1.84
],
[
-3.68,
3.68,
3.68
]
] | [
true,
true,
true
] | FeV7 | FeV7 | A7B | [
"Fe",
"V"
] | [
0.125,
0.875
] | [
26,
23,
23,
23,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-544"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003861005248382143701903 | 10038610052483821437019037597376893189719012255335147333590021176866151355175960113946731376138782841616792076736759371241527530643215291478229623797034962 | 2025-04-16T20:45:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -16.407634 | [] | [] | null | null | null | null | null | 0.67696 | null | null | null | CO_2116703643336066420861970 | 2116703643336066420861970475087622221277889047440259882310353418073640679257057958454485595040763598517414587855394765801206528363903043226096090030728259 | 12006001373571825156893872109685704598353920416013323529136747381541902293856487094010183728841811323517572754745067063775509417681822178570079713748585634 | [
[
3.36,
0,
0
],
[
0,
0,
3.36
],
[
1.68,
-11.76,
1.68
]
] | [
[
0,
0,
0
],
[
1.68,
-1.68,
1.68
],
[
3.36,
-3.36,
3.36
],
[
1.68,
-5.04,
1.68
],
[
3.36,
-6.72,
3.36
],
[
1.68,
-8.4,
1.68
],
[
3.36,
-10.08,
3.36
]
] | [
true,
true,
true
] | Al3Mg4 | Al3Mg4 | A4B3 | [
"Al",
"Mg"
] | [
0.42857142857142855,
0.5714285714285714
] | [
13,
13,
13,
12,
12,
12,
12
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-807"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003839089851723220195368 | 10038390898517232201953681524413873937144799938258764353224473622438371809230033700165980230153844260343745847380641749624858200485957565242256562192312409 | 2025-04-16T17:31:19 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.025553 | [] | [] | null | null | null | null | null | -0.419112 | null | null | null | CO_4690582955324192439050375 | 4690582955324192439050375318961103707852153089324973780426908418603282667083380472964340007552760669085872851399720056732594098187394393880178765076859594 | 11515895238155454813279225142883481578842935227293188784722540062359901994942626520825028175943305035420727656060258090784034534981590901248601991965606520 | [
[
0,
0,
3.75
],
[
1.875,
5.625,
0
],
[
-3.75,
3.75,
0
]
] | [
[
0,
0,
0
],
[
0,
1.875,
1.875
],
[
0,
3.75,
0
],
[
-1.875,
3.75,
1.875
],
[
0,
5.625,
1.875
],
[
-1.875,
1.875,
0
],
[
-1.875,
5.625,
0
],
[
-1.875,
7.5,
1.875
]
] | [
true,
true,
true
] | Al4Fe4 | AlFe | AB | [
"Al",
"Fe"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-482"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003874246303590292732223 | 10038742463035902927322239070515345973748610934100479159142754579403612288852536369075973096498517652123630861184544742336155320393961396260906758624781318 | 2025-04-17T18:26:41 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.207136 | [] | [] | null | null | null | null | null | 2.092834 | null | null | null | CO_5522893516552079628536696 | 5522893516552079628536696723772649561229923340858583738954446135346786921373389511635767959069001345701157291602891357586256974985111056490301683346587395 | 201835642761265576025942300362800393759447068239983397337115602037659305925533145210083200276162467936871514081657150773320412397702149381951232901060393 | [
[
1.75,
1.75,
0
],
[
-3.5,
3.5,
-3.5
],
[
-1.75,
0,
5.25
]
] | [
[
0,
0,
0
],
[
0,
1.75,
1.75
],
[
-1.75,
1.75,
3.5
],
[
-1.75,
3.5,
1.75
],
[
-1.75,
1.75,
0
],
[
-1.75,
3.5,
-1.75
],
[
-3.5,
3.5,
0
]
] | [
true,
true,
true
] | Cu4Fe3 | Cu4Fe3 | A4B3 | [
"Cu",
"Fe"
] | [
0.5714285714285714,
0.42857142857142855
] | [
29,
29,
29,
29,
26,
26,
26
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003938546070950755356358 | 10039385460709507553563581071636919113082946181155092347886962192748114191778768902765923829965816140617015854244429834919296330910003140604825478795153023 | 2025-04-16T17:29:14 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -46.087661 | [] | [] | null | null | null | null | null | 1.197097 | null | null | null | CO_6668986663158422055094432 | 6668986663158422055094432884043086368223109159645649987800412876850863872829435573757732892595131159797242713174426332869691591481745338038163652698582824 | 5382675703134022870558969809027996767424232346418400705698791670687864765979789984059725979368712913238922412745083753262087936091029954084422577326715918 | [
[
1.36,
1.36,
-1.36
],
[
4.08,
-1.36,
4.08
],
[
1.36,
-4.08,
-4.08
]
] | [
[
0,
0,
0
],
[
4.08,
-1.36,
1.36
],
[
2.72,
-2.72,
0
],
[
2.72,
0,
0
],
[
1.36,
-1.36,
-1.36
],
[
5.44,
-2.72,
0
],
[
2.72,
-2.72,
-2.72
],
[
4.08,
-4.08,
-1.36
]
] | [
true,
true,
true
] | Co3Ni5 | Co3Ni5 | A5B3 | [
"Co",
"Ni"
] | [
0.375,
0.625
] | [
27,
27,
27,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1140"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003901451007254563005055 | 10039014510072545630050551746679002258484436401216062310293214379184104154807978960236486046199239167772433969547701985371008013280548188737867371074808322 | 2025-04-16T21:57:13 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.498353 | [] | [] | null | null | null | null | null | 3.441887 | null | null | null | CO_3537315498309854042418888 | 353731549830985404241888854996162866225529123557943752243671575216386049957631837131182973977267094709307804593382227399337340531530741182076552234508423 | 5506688624235690215479277466624815741692629285019905384709370578135176321493659925924396807481498677805307121815054688572096584620554706501586207041470766 | [
[
1.385,
1.385,
-1.385
],
[
6.925,
-1.385,
4.155
],
[
1.385,
-4.155,
-1.385
]
] | [
[
0,
0,
0
],
[
4.155,
-1.385,
1.385
],
[
1.385,
-1.385,
-1.385
],
[
2.77,
0,
0
],
[
6.925,
-1.385,
1.385
],
[
2.77,
-2.77,
0
],
[
5.54,
-2.77,
0
],
[
6.925,
-4.155,
1.385
]
] | [
true,
true,
true
] | Cu3Fe5 | Cu3Fe5 | A5B3 | [
"Cu",
"Fe"
] | [
0.375,
0.625
] | [
29,
29,
29,
26,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-1141"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_1003977168213313326345032 | 10039771682133133263450328771208344869122590902610200410583295798400256698743145535520752007601759634491216114844293348300246506952256730611881491918675691 | 2025-04-16T18:04:50 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.261559 | [] | [] | null | null | null | null | null | -0.528644 | null | null | null | CO_6204360999313263119699318 | 6204360999313263119699318475163829200905412312241708991782169143974900658300764521750179178457758404321862417414336409629151437790809103688921736027169291 | 8733866410629628885184197930360832985204244334917434463564093087779624994977882633847779319690606556240160400137562009206811623586906112811727385330706829 | [
[
2.75,
0,
0
],
[
1.375,
-2.38157,
8.981463
],
[
0,
-4.76314,
0
]
] | [
[
0,
0,
0
],
[
2.75,
-4.76314,
4.490731
],
[
1.375,
-2.38157,
0
],
[
1.375,
-2.38157,
4.490731
],
[
1.375,
-3.969283,
2.245366
],
[
1.375,
-3.969283,
6.736097
],
[
2.75,
-1.587713,
2.245366
],
[
2.75,... | [
true,
true,
true
] | Al6Fe2 | Al3Fe | A3B | [
"Al",
"Fe"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1329"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004154805415117097142470 | 10041548054151170971424705343091223221163226550896215480343741470398471192377894802639488898310558672004871935156542914493594749157601287338282540899601109 | 2025-04-17T17:45:49 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -32.662266 | [] | [] | null | null | null | null | null | -2.047533 | null | null | null | CO_8754966379418165519273443 | 8754966379418165519273443670570132249538447873363452370247623064020249951388184289703657521891963438205819656406833061068650066287524007272602342091816333 | 1784273821480816812381186134500173396257178120873438332592951168790088512639325483684192312471441818712413767347286621959510948691001159142211438023002744 | [
[
1.77,
3.54,
1.77
],
[
-3.54,
1.77,
1.77
],
[
-1.77,
-1.77,
3.54
]
] | [
[
0,
0,
0
],
[
0,
1.77,
1.77
],
[
-1.77,
0,
1.77
],
[
-1.77,
1.77,
3.54
],
[
-3.54,
0,
3.54
],
[
-3.54,
1.77,
5.31
]
] | [
true,
true,
true
] | AlNi5 | AlNi5 | A5B | [
"Al",
"Ni"
] | [
0.16666666666666666,
0.8333333333333334
] | [
13,
28,
28,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-135"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004189063999723508551521 | 1004189063999723508551521261484361225759625737548237095905219899782923588038420101323131488774813320774462315870088644822512187687807476691728664649616171 | 2025-04-17T18:37:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.572406 | [] | [] | null | null | null | null | null | 0.08257 | null | null | null | CO_1267873491226341082841583 | 12678734912263410828415839911619505123665504673760471168687396775297247427648329596592990923148267683633386057953644338842371698493389768541799105287423092 | 8484475486077152995447863639673944999760163876864140158215350113960132371458411375344102978144542347382084927521634715462718611010146628945875511994761829 | [
[
0,
0,
3.46
],
[
1.73,
5.19,
0
],
[
-3.46,
3.46,
0
]
] | [
[
0,
0,
0
],
[
0,
3.46,
0
],
[
0,
1.73,
1.73
],
[
0,
5.19,
1.73
],
[
-1.73,
1.73,
0
],
[
-1.73,
3.46,
1.73
],
[
-1.73,
5.19,
0
],
[
-1.73,
6.92,
1.73
]
] | [
true,
true,
true
] | Cu2Ni6 | CuNi3 | A3B | [
"Cu",
"Ni"
] | [
0.25,
0.75
] | [
29,
29,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-517"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004131449599226558950295 | 10041314495992265589502959857068196911538887329378928392227648814231343969273380587895847418849899487650749215197894050254023133184561033151255856833365675 | 2025-04-16T21:04:14 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.710392 | [] | [] | null | null | null | null | null | -2.918888 | null | null | null | CO_3279414706328084733523054 | 3279414706328084733523054934164143518960359728975209215646709019870192967144049053377162752141441042788378709496908192822456988432728850234884706410661611 | 11880229629746739432097730174742091355627119069852652764372019024556734276289095188853445749717822581517509586721992160957443896200710830678951484041497284 | [
[
1.91,
1.91,
0
],
[
-3.82,
3.82,
3.82
],
[
3.82,
-3.82,
3.82
]
] | [
[
0,
0,
0
],
[
0,
1.91,
1.91
],
[
-1.91,
1.91,
3.82
],
[
0,
0,
3.82
],
[
1.91,
-1.91,
3.82
],
[
1.91,
0,
1.91
],
[
0,
1.91,
5.73
],
[
1.91,
0,
5.73
]
] | [
true,
true,
true
] | Al5Ni3 | Al5Ni3 | A5B3 | [
"Al",
"Ni"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-470"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4946688221875900698118104 | 494668822187590069811810466878176039362355199488086145164565862314122150453414234349480212709155723612692341379333922003754406281165013357833279357989202 | 2025-04-16T17:50:49 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -58.531177 | [] | [] | null | null | null | null | null | -0.229851 | null | null | null | CO_4695356669977714909508989 | 469535666997771490950898906408900459521110012003808620450857716475166822006063894312225794517653034813491097683959368879849913244607170873823506460334523 | 11478596016823264034779867846480160229193887881466097785774689759984391679882487334582995873929490776341411562110179674477351953225452631614196579043639225 | [
[
0,
-3.24,
3.24
],
[
3.24,
3.24,
3.24
],
[
-3.24,
3.24,
3.24
]
] | [
[
0,
0,
0
],
[
-1.62,
1.62,
4.86
],
[
0,
3.24,
3.24
],
[
1.62,
1.62,
4.86
],
[
-1.62,
1.62,
1.62
],
[
0,
0,
3.24
],
[
1.62,
1.62,
1.62
],
[
0,
3.24,
6.48
]
] | [
true,
true,
true
] | AlTi7 | AlTi7 | A7B | [
"Al",
"Ti"
] | [
0.125,
0.875
] | [
13,
22,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1254"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4946956753586907700319082 | 4946956753586907700319082833540017104816998564559795555296723076543755200571039829054192575379697634315085000093669767146929358378341380929922044847634561 | 2025-04-16T20:18:47 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -60.938971 | [] | [] | null | null | null | null | null | 0.841804 | null | null | null | CO_7233186441581628677776654 | 7233186441581628677776654196450074217427992270975377062630358992769045121261353904955331048569427826598295535545845626519086710484215730538428029210545822 | 4927704657756581115620081757211864678493234430545693572605261696755258991319477465093521184479857636460940848747998629077521670999339923757764772803212685 | [
[
2.69,
0,
0
],
[
0,
4.659217,
0
],
[
0,
0,
8.785503
]
] | [
[
0,
0,
0
],
[
0,
0,
4.392752
],
[
1.345,
2.329608,
0
],
[
0,
3.106144,
2.196376
],
[
1.345,
2.329608,
4.392752
],
[
1.345,
0.776536,
2.196376
],
[
1.345,
0.776536,
6.589127
],
[
0,
3.106144,
... | [
true,
true,
true
] | Nb4Ni4 | NbNi | AB | [
"Nb",
"Ni"
] | [
0.5,
0.5
] | [
41,
41,
41,
41,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1551"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4946423831538314280997451 | 4946423831538314280997451520975152927221828898985000936402443352748537133885102736449673827090100818802983642460413523242305225764569510065453706097248667 | 2025-04-16T20:51:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.601897 | [] | [] | null | null | null | null | null | -0.310023 | null | null | null | CO_1282408599999500091179206 | 12824085999995000911792065287483346537747954491954746724491731191845128015518101227648718918127210965208796534260199317281857997277944468090421362602319412 | 1258749521844947394597945201199894128156056019432135254857244671288703711347888009826409645271135081545937863799489431199780324462420173015108465234373664 | [
[
2.84,
0,
0
],
[
0,
2.84,
2.84
],
[
0,
-5.68,
5.68
]
] | [
[
0,
0,
0
],
[
1.42,
-1.42,
1.42
],
[
1.42,
1.42,
1.42
],
[
0,
-2.84,
5.68
],
[
0,
-2.84,
2.84
],
[
1.42,
-4.26,
4.26
],
[
0,
0,
2.84
],
[
1.42,
-1.42,
4.26
]
] | [
true,
true,
true
] | Fe4V4 | FeV | AB | [
"Fe",
"V"
] | [
0.5,
0.5
] | [
26,
26,
26,
26,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1216"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4948079797241354837383921 | 4948079797241354837383921566480090991897985043531307015485002618966060763297559039110164231869537572896900960459280083558741829713057059142423180865441758 | 2025-04-16T20:05:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.118186 | [] | [] | null | null | null | null | null | 0.439093 | null | null | null | CO_3088381464547570185657011 | 3088381464547570185657011237952731573046362180649233671973768596331273979461198901310909441087267895124879260807446887108357574473166717684529898634965319 | 1605555215568883505615454490341759175528255154055192903295970198345403771981561908178158701190635146045703820590225573227915661582099970011244696556965688 | [
[
1.405,
1.405,
-1.405
],
[
4.215,
-1.405,
4.215
],
[
1.405,
-4.215,
-4.215
]
] | [
[
0,
0,
0
],
[
2.81,
0,
0
],
[
4.215,
-1.405,
1.405
],
[
1.405,
-1.405,
-1.405
],
[
2.81,
-2.81,
0
],
[
5.62,
-2.81,
0
],
[
2.81,
-2.81,
-2.81
],
[
4.215,
-4.215,
-1.405
]
] | [
true,
true,
true
] | Fe5V3 | Fe5V3 | A5B3 | [
"Fe",
"V"
] | [
0.625,
0.375
] | [
26,
26,
26,
26,
26,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1080"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4948289292886991217260760 | 4948289292886991217260760080045079682586817554395709355601173510676555792596352028252268579359247852113475185610109932524945961351206885198203330051797843 | 2025-04-17T18:37:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -16.641241 | [] | [] | null | null | null | null | null | 0.443353 | null | null | null | CO_2824717824902648302875748 | 2824717824902648302875748255424029012498501076153964159666991051536030399651676584245809573924996954865621861525958808458418790771606870303763254776837513 | 6531733417153486938900736004771011271367684629961280408719695737790881045908412014436756909161516038135049260255841465983412998720101452225970840786148847 | [
[
-3.36,
0,
3.36
],
[
-1.68,
-5.04,
-1.68
],
[
5.04,
-1.68,
1.68
]
] | [
[
0,
0,
0
],
[
-1.68,
-1.68,
1.68
],
[
0,
-3.36,
0
],
[
1.68,
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1.68
],
[
0,
-3.36,
3.36
],
[
1.68,
-5.04,
1.68
],
[
-1.68,
-5.04,
1.68
]
] | [
true,
true,
true
] | Al3Mg4 | Al3Mg4 | A4B3 | [
"Al",
"Mg"
] | [
0.42857142857142855,
0.5714285714285714
] | [
13,
13,
13,
12,
12,
12,
12
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-845"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4948152696977240603753208 | 4948152696977240603753208581270621166992502041336055061856398522278529760278421909533544111729702886999761036512544121957614792120550670862706518189326890 | 2025-04-16T16:20:59 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -38.522976 | [] | [] | null | null | null | null | null | 0.209939 | null | null | null | CO_1110668219149983351905777 | 11106682191499833519057771515676064677988649854818752380016396824602818812647830281243051907393280880077592307594115960516833688409947904233409154673754130 | 2144018365053236128433355642331178649362774380491255750389706296842889390149174703993009990889304833140051918805790762742527868937626727556979181079013946 | [
[
2.75,
0,
0
],
[
-1.375,
2.38157,
4.490731
],
[
1.375,
-7.14471,
4.490731
]
] | [
[
0,
0,
0
],
[
0,
0,
4.490731
],
[
1.375,
-2.38157,
4.490731
],
[
2.75,
-1.587713,
2.245366
],
[
0,
-1.587713,
6.736097
],
[
1.375,
-3.969283,
6.736097
],
[
2.75,
-4.76314,
4.490731
],
[
1.375,
0.... | [
true,
true,
true
] | Al6Fe2 | Al3Fe | A3B | [
"Al",
"Fe"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1394"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4948474845078306451093886 | 4948474845078306451093886691640082894461102850255648285397873789200785086855405228765049095478169288552213160078481716901319016794168038746483325471707256 | 2025-04-16T17:43:54 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -34.570467 | [] | [] | null | null | null | null | null | -0.42453 | null | null | null | CO_2776333188538408240347517 | 2776333188538408240347517211924279202602760315502543311249265486179795791589278896896127715148631757286084650349678061537790728928472348590354692346994432 | 11371065087254825156692795825440426565531328773704052363630746014477381437687260282159843755902598941031616316134007055104309335653500986970809420436197411 | [
[
2.84,
0,
0
],
[
1.42,
-4.26,
1.42
],
[
0,
-2.84,
-2.84
]
] | [
[
0,
0,
0
],
[
1.42,
-4.26,
-1.42
],
[
1.42,
-1.42,
-1.42
],
[
2.84,
-2.84,
0
]
] | [
true,
true,
true
] | Fe2V2 | FeV | AB | [
"Fe",
"V"
] | [
0.5,
0.5
] | [
26,
26,
23,
23
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"FeV-650"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4948832120685672496060950 | 4948832120685672496060950122979005882665943154237246688126216851643210105511955498728636027929845232555535158444498710473965781793528984379008904067932471 | 2025-04-16T17:44:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.547438 | [] | [] | null | null | null | null | null | 0.848797 | null | null | null | CO_1167722719812474588573617 | 11677227198124745885736173316373356068966002930453564064250978992585049152586645317310032310184433250806114817162597409234457530426592980673525844057854712 | 5962704855830206427881264579152646337924425602512908989087372177812918738761562656670075581316291226276539674177335582981100417479601692085264808706839619 | [
[
1.81,
1.81,
0
],
[
-5.43,
5.43,
3.62
],
[
1.81,
-1.81,
3.62
]
] | [
[
0,
0,
0
],
[
0,
1.81,
1.81
],
[
-1.81,
1.81,
3.62
],
[
-1.81,
3.62,
5.43
],
[
1.81,
0,
1.81
],
[
0,
0,
3.62
],
[
-1.81,
3.62,
1.81
],
[
-3.62,
3.62,
3.62
]
] | [
true,
true,
true
] | Nb2Ni6 | NbNi3 | A3B | [
"Nb",
"Ni"
] | [
0.25,
0.75
] | [
41,
41,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-540"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4949734669406035940582200 | 4949734669406035940582200503437569402894607042251686051544197170075567806263038823784931703164685068910582943317759310212899274080487488204531933818023087 | 2025-04-16T21:09:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.648592 | [] | [] | null | null | null | null | null | -1.473533 | null | null | null | CO_6811136334346989825047394 | 6811136334346989825047394653444421813957441941404760330278331790721415297421763895336198922774725807584632697430328182405053213109872396889854303249445785 | 3197138977794109076349143533809379244318468904335033272533547350695796939164614504633002427493604062943649498947424158468597523005656137883188155999578458 | [
[
1.615,
1.615,
-1.615
],
[
3.23,
0,
3.23
],
[
4.845,
-8.075,
-4.845
]
] | [
[
0,
0,
0
],
[
1.615,
-1.615,
-1.615
],
[
3.23,
-3.23,
-3.23
],
[
3.23,
0,
0
],
[
4.845,
-1.615,
-1.615
],
[
4.845,
-4.845,
-1.615
],
[
4.845,
-4.845,
-4.845
],
[
6.46,
-6.46,
-3.23
]
] | [
true,
true,
true
] | Al3Ti5 | Al3Ti5 | A5B3 | [
"Al",
"Ti"
] | [
0.375,
0.625
] | [
13,
13,
13,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1026"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4949672992592238239170944 | 4949672992592238239170944362750736870499007239109419496678422242559693015636264615702491483794511599571481101634946318533320342521289291756813581310131101 | 2025-04-16T19:02:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.759803 | [] | [] | null | null | null | null | null | 0.170399 | null | null | null | CO_3211534384650542235829982 | 3211534384650542235829982571223784096121155997120874949325788393219090892698746109276692578809840584911861011388311202018383376497975268541942167460368438 | 8860325662287261889047992875756736306827711141054497909454204617328895567975593286218239438052919466568761894440859533498952405486384003646425777564653073 | [
[
2.43,
0,
0
],
[
-1.215,
2.104442,
0
],
[
0,
0,
7.936347
]
] | [
[
0,
0,
0
],
[
0,
0,
3.968173
],
[
1.215,
0.701481,
1.984087
],
[
1.215,
0.701481,
5.95226
]
] | [
true,
true,
true
] | CoNi3 | CoNi3 | A3B | [
"Co",
"Ni"
] | [
0.25,
0.75
] | [
27,
28,
28,
28
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1270"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4950622338741791444985285 | 4950622338741791444985285525078887388780237085548962403931265391464644668369378994968290863798142627801516400845809976282591273538539057484308185138711486 | 2025-04-16T16:25:16 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -45.390213 | [] | [] | null | null | null | null | null | 2.078943 | null | null | null | CO_6120439360819615130534455 | 612043936081961513053445565260724811614993675180914568902572591061795199053166495863908972900526903376022136995106552467849420728995807140868993665273687 | 463794615182527817605898756565624776316780645505573386504746343371581781189879506120309820064186355270693658285409977322049316337293244179153217305126380 | [
[
1.75,
1.75,
0
],
[
-1.75,
1.75,
-3.5
],
[
-3.5,
5.25,
5.25
]
] | [
[
0,
0,
0
],
[
-1.75,
3.5,
-1.75
],
[
-1.75,
5.25,
0
],
[
0,
3.5,
0
],
[
-3.5,
5.25,
1.75
],
[
0,
1.75,
-1.75
],
[
-1.75,
3.5,
1.75
],
[
-1.75,
5.25,
3.5
]
] | [
true,
true,
true
] | Cu4Fe4 | CuFe | AB | [
"Cu",
"Fe"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-325"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4950818672143496802975257 | 4950818672143496802975257060945592008867727687792646445900269242982858821744271199888565107153315227182567816440506136044577071225093201339834650377195084 | 2025-04-16T20:42:07 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.367798 | [] | [] | null | null | null | null | null | -2.932256 | null | null | null | CO_4580845401590120437436156 | 4580845401590120437436156614916832235915159682888101938628743093585835690311779810063772612486206350618463046564713559966515608201008410171158525990897007 | 3718978888937667183012249711152074072136042073109446044653178510641638827901382987426424955266300635613489991632990539147531812679308277962449471694742456 | [
[
0,
0,
4.311102
],
[
3.96,
2.286307,
0
],
[
-2.64,
4.572614,
0
]
] | [
[
0,
0,
0
],
[
-1.32,
2.286307,
0
],
[
0,
4.572614,
0
],
[
1.32,
5.334716,
2.155551
],
[
1.32,
2.286307,
0
],
[
1.32,
0.762102,
2.155551
],
[
2.64,
3.048409,
2.155551
],
[
0,
3.048409,
2.15555... | [
true,
true,
true
] | Al4Ni4 | AlNi | AB | [
"Al",
"Ni"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-1526"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4952890180314391050079864 | 4952890180314391050079864118926979990387639347547094727806469802358184834287932514252124084827558738534113967607694286068776188042442088655023560901837911 | 2025-04-16T20:29:44 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -46.992294 | [] | [] | null | null | null | null | null | 0.292464 | null | null | null | CO_7597258326765827932315858 | 7597258326765827932315858555855271909098645419405638535375367661707717372889993869739146720788671507782405391427392765047252707997758747871621707491513068 | 9731803471780047385567054494335802450761729705659407565572786578149775601530287664498562000260071653934537019044096836845125268563113639939938170321735445 | [
[
0,
3.43,
0
],
[
-3.43,
0,
3.43
],
[
3.43,
0,
3.43
]
] | [
[
0,
0,
0
],
[
0,
0,
3.43
],
[
1.715,
0,
1.715
],
[
0,
1.715,
1.715
],
[
0,
1.715,
5.145
],
[
1.715,
1.715,
3.43
],
[
-1.715,
0,
1.715
],
[
-1.715,
1.715,
3.43
]
] | [
true,
true,
true
] | Co3Ni5 | Co3Ni5 | A5B3 | [
"Co",
"Ni"
] | [
0.375,
0.625
] | [
27,
27,
27,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-622"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960524135729811728540461 | 4960524135729811728540461126992226713741178775522783731684252654510745470662545949840422113523219448477224472653509516365401780446258892546893260915923745 | 2025-04-16T16:05:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -35.849671 | [] | [] | null | null | null | null | null | 0.448586 | null | null | null | CO_1298766162824698299619033 | 12987661628246982996190337438252626698437179977795238517769735778650626874216352375803743505323040469064449348208907389864724314665916107115579214495197662 | 7152781537213613989465586272908053708012141408168525215415255945026861113102449301011549241207712523942516341399273505604755861162347306535492557623175214 | [
[
2.77,
0,
0
],
[
0,
0,
5.54
],
[
0,
-5.54,
0
]
] | [
[
0,
0,
0
],
[
1.385,
-1.385,
1.385
],
[
0,
0,
2.77
],
[
1.385,
-4.155,
1.385
],
[
0,
-2.77,
2.77
],
[
1.385,
-4.155,
4.155
],
[
1.385,
-1.385,
4.155
],
[
0,
-2.77,
0
]
] | [
true,
true,
true
] | Cu4Ni4 | CuNi | AB | [
"Cu",
"Ni"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1232"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960501734951513428799389 | 4960501734951513428799389138972915366139820216247219345556793441332010697732493980056906473408375256448404952767157118181065877723512435976859324308408081 | 2025-04-16T16:10:20 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.482066 | [] | [] | null | null | null | null | null | 0.075755 | null | null | null | CO_3101074633966787686806740 | 3101074633966787686806740795642668167468541541649177721336299827116458764443961074404167723850237297240524034819193508817598321455646452741938551273065763 | 13218102206634830519674822738082603017175022753053547310226494850130112942763362744761796665409054194224817181362584970215333513672785174795650068334307248 | [
[
1.71,
1.71,
0
],
[
-3.42,
3.42,
0
],
[
-1.71,
1.71,
6.84
]
] | [
[
0,
0,
0
],
[
0,
1.71,
1.71
],
[
-1.71,
1.71,
3.42
],
[
-1.71,
3.42,
5.13
],
[
-1.71,
1.71,
0
],
[
-1.71,
3.42,
1.71
],
[
-3.42,
3.42,
3.42
],
[
-3.42,
5.13,
5.13
]
] | [
true,
true,
true
] | Co6Ni2 | Co3Ni | A3B | [
"Co",
"Ni"
] | [
0.75,
0.25
] | [
27,
27,
27,
27,
27,
27,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-439"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4960698012242455207795789 | 4960698012242455207795789658875901134686263591748932670439992603691089471035977105080114123251752645357034728991358398730382354440004777209194331462455767 | 2025-04-16T18:14:48 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.385068 | [] | [] | null | null | null | null | null | 0.324044 | null | null | null | CO_1320549517041083093426806 | 13205495170410830934268065528305499659540163102141189223232894023395529539516917638618721445763950384918000494261402905094098949564869616976589850971463015 | 2313624686838144766060101892637429622112419780068490652419185316103908924899639817192765545645245164489262149779412535221421283437761968593861126076018927 | [
[
2.42,
0,
0
],
[
-1.21,
2.095781,
0
],
[
0,
0,
15.807374
]
] | [
[
0,
0,
0
],
[
0,
0,
3.951844
],
[
0,
0,
7.903687
],
[
1.21,
0.698594,
1.975922
],
[
0,
0,
11.855531
],
[
1.21,
0.698594,
5.927765
],
[
1.21,
0.698594,
9.879609
],
[
1.21,
0.698594,
13.831452
... | [
true,
true,
true
] | Co4Ni4 | CoNi | AB | [
"Co",
"Ni"
] | [
0.5,
0.5
] | [
27,
27,
27,
27,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1342"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960021947359278361422227 | 4960021947359278361422227829163704331505525812057495742028266347116968449289815398481781157665235190059506505011066104029167441063605153724172307852259321 | 2025-04-17T18:16:17 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -57.520077 | [] | [] | null | null | null | null | null | -0.431572 | null | null | null | CO_8619436601947160450694257 | 8619436601947160450694257073249623633592607963394872182823115309611138725768407273434369525875370653026964495927327369149746121211896881182564543537158524 | 5108890692241644103425419133193617683109451456075890700418979389091522264589729340935630363744864562622746432747216464119867153442006535511325985104790680 | [
[
2.63,
0,
0
],
[
1.315,
-2.277647,
8.589544
],
[
0,
-4.555294,
0
]
] | [
[
0,
0,
0
],
[
2.63,
-4.555294,
4.294772
],
[
2.63,
-1.518431,
2.147386
],
[
1.315,
-2.277647,
0
],
[
1.315,
-2.277647,
4.294772
],
[
1.315,
-3.796078,
2.147386
],
[
1.315,
-3.796078,
6.442158
],
[
2.... | [
true,
true,
true
] | Nb3Ni5 | Nb3Ni5 | A5B3 | [
"Nb",
"Ni"
] | [
0.375,
0.625
] | [
41,
41,
41,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1363"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4951092413506629369289633 | 4951092413506629369289633669534828597962268438482611336916673752724762357893249329260712190028315442687659718969467476717823519815261226822752316036637137 | 2025-04-16T17:41:26 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -45.040199 | [] | [] | null | null | null | null | null | 2.428957 | null | null | null | CO_9470414220294817672094711 | 9470414220294817672094711798044821619003270752815571477628050232491089722162038625243850969184773049222086209401007862946144069772893922546219884966029562 | 12833486250400430289296123125285343952396127162844659795403266716727031355787197579380733568558160100688834138753324112331613891719978292636743298050436448 | [
[
1.75,
3.5,
1.75
],
[
-3.5,
0,
3.5
],
[
1.75,
-3.5,
1.75
]
] | [
[
0,
0,
0
],
[
0,
1.75,
1.75
],
[
-1.75,
0,
1.75
],
[
0,
-1.75,
1.75
],
[
-1.75,
1.75,
3.5
],
[
1.75,
0,
1.75
],
[
0,
0,
3.5
],
[
-1.75,
-1.75,
3.5
]
] | [
true,
true,
true
] | Cu4Fe4 | CuFe | AB | [
"Cu",
"Fe"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-567"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4951887481975082608069844 | 4951887481975082608069844482895064946649410564876925261052863406351352882986837500849706190561999043193282122619093897235118957996178665728438303310952571 | 2025-04-16T21:44:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -26.621176 | [] | [] | null | null | null | null | null | -0.938558 | null | null | null | CO_1825561793017870273091535 | 1825561793017870273091535181006424279957711807661496795960799323578184481822813935880503480451203505158175478082309780115300448453402067894603923043053415 | 1852510809165183634598595989331759512654372119586338031622940042944772839998899704854126606410416676666182785222017136803269406583409265280690129135048102 | [
[
1.525,
1.525,
-1.525
],
[
4.575,
-1.525,
4.575
],
[
1.525,
-4.575,
-1.525
]
] | [
[
0,
0,
0
],
[
3.05,
0,
0
],
[
4.575,
-1.525,
1.525
],
[
3.05,
-3.05,
0
],
[
1.525,
-1.525,
-1.525
],
[
4.575,
-4.575,
1.525
]
] | [
true,
true,
true
] | Al4Ni2 | Al2Ni | A2B | [
"Al",
"Ni"
] | [
0.6666666666666666,
0.3333333333333333
] | [
13,
13,
13,
13,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-711"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4951078175779851182682751 | 4951078175779851182682751867620496796211450627360622686700956468869012987084248018021045666342812944375872135802210365661453939462794707613483126643206421 | 2025-04-16T18:09:42 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.082637 | [] | [] | null | null | null | null | null | 0.228143 | null | null | null | CO_5663995219302413154324389 | 5663995219302413154324389159470631710093256023054733156275187553690646224952649122855849671936625328310995645871560903170542495525777850204278614978203414 | 7111247026470752576026905286120994291326390898371766893168525125170076901952798732756663142907161487572019890905801210641494740259532910992577388180945732 | [
[
1.81,
1.81,
0
],
[
-3.62,
3.62,
-3.62
],
[
-1.81,
0,
5.43
]
] | [
[
0,
0,
0
],
[
0,
1.81,
1.81
],
[
-1.81,
1.81,
3.62
],
[
-1.81,
1.81,
0
],
[
-1.81,
3.62,
1.81
],
[
-1.81,
3.62,
-1.81
],
[
-3.62,
3.62,
0
]
] | [
true,
true,
true
] | Al2Fe5 | Al2Fe5 | A5B2 | [
"Al",
"Fe"
] | [
0.2857142857142857,
0.7142857142857143
] | [
13,
13,
26,
26,
26,
26,
26
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-206"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4964403923233155203252420 | 496440392323315520325242046976569110382541975482336260860151364330263234809196477988853465745155985818514718465520604424837206325655670253141716418361539 | 2025-04-16T15:43:54 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -56.745546 | [] | [] | null | null | null | null | null | 0.342959 | null | null | null | CO_1242879596758589177606343 | 12428795967585891776063437264015913325694823631745402351025265896228329963352254518635796580606691717955819084951239794649939642112947073002926757026423523 | 1094339025562533854073609520163804636342593222442931765927824766754506784901479620112443135102166818665337732898128164369236103846409501427577878563111780 | [
[
2.95,
0,
0
],
[
1.475,
-7.375,
4.425
],
[
0,
-2.95,
-2.95
]
] | [
[
0,
0,
0
],
[
1.475,
-4.425,
-1.475
],
[
1.475,
-7.375,
1.475
],
[
2.95,
-5.9,
0
],
[
1.475,
-1.475,
-1.475
],
[
2.95,
-2.95,
0
],
[
1.475,
-4.425,
1.475
],
[
2.95,
-5.9,
2.95
]
] | [
true,
true,
true
] | Nb3Ni5 | Nb3Ni5 | A5B3 | [
"Nb",
"Ni"
] | [
0.375,
0.625
] | [
41,
41,
41,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1005"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4964860783434557075527060 | 496486078343455707552706083217897533272073257516918753379600284739099589897966480087342007400224639941895395214973641488679613368301994132456961215593741 | 2025-04-16T19:49:49 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -31.544159 | [] | [] | null | null | null | null | null | -0.040731 | null | null | null | CO_3886756399091272608598751 | 3886756399091272608598751450566394979949153055795625739634250490005694143568889358289731245190583602492933571443966904302882227277347263821092838884956902 | 402707107681749161163085582360721294565080272028781094838568989109298309086120530522795483991969937191067051272422125294595076472951255658301843858390348 | [
[
3.15,
0,
0
],
[
0,
0,
3.15
],
[
0,
-12.6,
0
]
] | [
[
0,
0,
0
],
[
1.575,
-1.575,
1.575
],
[
0,
-3.15,
0
],
[
1.575,
-4.725,
1.575
],
[
0,
-6.3,
0
],
[
1.575,
-7.875,
1.575
],
[
0,
-9.45,
0
],
[
1.575,
-11.025,
1.575
]
] | [
true,
true,
true
] | Al7Ni | Al7Ni | A7B | [
"Al",
"Ni"
] | [
0.875,
0.125
] | [
13,
13,
13,
13,
13,
13,
13,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-875"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4964611175589517562280935 | 4964611175589517562280935694880125307646147878194721890752088510259742737607202088087446006239841180708768197190138160924484324661945833297855497928601143 | 2025-04-16T20:19:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -61.466783 | [] | [] | null | null | null | null | null | 0.313992 | null | null | null | CO_9387611065578766257961595 | 9387611065578766257961595531009190733618160673900147352442379238275756499561992469746773853942613981829553713632319450948586551449990402247239797046346438 | 5531868802453880620633668296960429521788326991378568390015276357183055669931245846932638309329398861778476829756342965567387659022680499424927434151226836 | [
[
2.69,
0,
4.392752
],
[
-2.69,
4.659217,
0
],
[
-2.69,
0,
4.392752
]
] | [
[
0,
0,
0
],
[
0,
0,
4.392752
],
[
-1.345,
0.776536,
6.589128
],
[
-2.69,
3.106144,
2.196376
],
[
-1.345,
2.329608,
4.392752
],
[
-1.345,
2.329608,
0
],
[
-1.345,
0.776536,
2.196376
],
[
-2.69,
3.... | [
true,
true,
true
] | Nb4Ni4 | NbNi | AB | [
"Nb",
"Ni"
] | [
0.5,
0.5
] | [
41,
41,
41,
41,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1573"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4964475648795363509548200 | 4964475648795363509548200237924607267254958080967117043214395150808584428441493547500040140855484320888088983990898751224381599437803675221769717861061256 | 2025-04-16T17:30:41 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -44.083407 | [] | [] | null | null | null | null | null | 0.352642 | null | null | null | CO_1007540012435452296742068 | 10075400124354522967420684099228855032142309039255093199671962858436711349373197812698091267770564889505038726846264507587297464946160906945310638395688449 | 7977153352775110428460894562293891357190374606784147580955807206089171384517592100084230547768233654731323214903799614145976215767728427479697662113460870 | [
[
0,
0,
3.968173
],
[
3.645,
2.104442,
0
],
[
-2.43,
4.208883,
0
]
] | [
[
0,
0,
0
],
[
1.215,
2.104442,
0
],
[
-1.215,
2.104442,
0
],
[
0,
4.208883,
0
],
[
1.215,
0.701481,
1.984087
],
[
2.43,
2.805922,
1.984087
],
[
0,
2.805922,
1.984087
],
[
1.215,
4.910364,
1.9... | [
true,
true,
true
] | CoNi7 | CoNi7 | A7B | [
"Co",
"Ni"
] | [
0.125,
0.875
] | [
27,
28,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1541"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4966213934407361243834342 | 4966213934407361243834342560573855623676964121206614711189307368490639522903247620889757237240636092903561070545728663785560861810493777459096193125326064 | 2025-04-16T21:43:16 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.288263 | [] | [] | null | null | null | null | null | 0.832391 | null | null | null | CO_6686936837064161958613836 | 6686936837064161958613836733533449396659343986521920947053387987804316775392286384110754304572784558104578857088135005325902363710526055545875925352168913 | 536138946943040374875517775769207658213714644892692048057561976628085492304198671890320521174972341324375882085980146170436912599015644645811359875255600 | [
[
2.75,
0,
0
],
[
0,
4.76314,
0
],
[
0,
0,
8.981463
]
] | [
[
0,
0,
0
],
[
0,
0,
4.490731
],
[
1.375,
2.38157,
0
],
[
1.375,
0.793857,
2.245366
],
[
0,
3.175426,
2.245366
],
[
0,
3.175426,
6.736097
],
[
1.375,
2.38157,
4.490731
],
[
1.375,
0.793857,
6.... | [
true,
true,
true
] | Ag6Cu2 | Ag3Cu | A3B | [
"Ag",
"Cu"
] | [
0.75,
0.25
] | [
47,
47,
47,
47,
47,
47,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1546"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4967803286513518437907316 | 4967803286513518437907316719995776105346429876159204822956101336747036550861651015797794935686366576908923255262677425260478288744787004211088715379161488 | 2025-04-16T19:00:55 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.99684 | [] | [] | null | null | null | null | null | -0.020224 | null | null | null | CO_1066322030172688493589084 | 10663220301726884935890848724479597108099533641222631513081177870635535298030896492283168106390581044319484633690039255556542992242037372684658690566034618 | 11677139064122394374657924866215107349198322141591368161538498736905974679261191930548002275316800373183989422627615698000737888002835213841418784345301268 | [
[
1.74,
1.74,
0
],
[
-1.74,
1.74,
-3.48
],
[
-3.48,
5.22,
5.22
]
] | [
[
0,
0,
0
],
[
-1.74,
3.48,
-1.74
],
[
-3.48,
5.22,
1.74
],
[
-1.74,
5.22,
0
],
[
0,
1.74,
-1.74
],
[
0,
3.48,
0
],
[
-1.74,
3.48,
1.74
],
[
-1.74,
5.22,
3.48
]
] | [
true,
true,
true
] | Cu3Ni5 | Cu3Ni5 | A5B3 | [
"Cu",
"Ni"
] | [
0.375,
0.625
] | [
29,
29,
29,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-373"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4967742128081892214527751 | 4967742128081892214527751715287606918162993877552936485021443577546633031602988592048222160720748126583521707064295830364125109989121171331746497114566097 | 2025-04-16T17:32:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.217039 | [] | [] | null | null | null | null | null | 0.081218 | null | null | null | CO_1133416796147070389040682 | 11334167961470703890406821122654018191836058684647860388346519439565982123001484601535527565880952956228130689413470859735954026619820879897479612612778251 | 1696855779105302481002815165573498161067825648419059168302480264929731249718849491126360831751008596821605731380351543849345464586270963617961614872885686 | [
[
0,
0,
4.033493
],
[
3.705,
2.139083,
0
],
[
-2.47,
4.278165,
0
]
] | [
[
0,
0,
0
],
[
0,
4.278165,
0
],
[
1.235,
0.713028,
2.016747
],
[
1.235,
4.991193,
2.016747
],
[
1.235,
2.139083,
0
],
[
-1.235,
2.139083,
0
],
[
2.47,
2.85211,
2.016747
],
[
0,
2.85211,
2.016... | [
true,
true,
true
] | Cu4Ni4 | CuNi | AB | [
"Cu",
"Ni"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1529"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4961658707293733611751347 | 4961658707293733611751347549538700222415990327404218189518898684955502415209935918820425101061953346176770974901519545449873998487267612037081702925113943 | 2025-04-16T17:47:45 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.941497 | [] | [] | null | null | null | null | null | -2.861917 | null | null | null | CO_2906790249781594395082112 | 2906790249781594395082112824585311205650644437502837950058180778130567193415269192150777152633118486874019436959562519755968615076675321385172400167305232 | 8985318347886195660444780150413257851009223225945470708720462009459195854351374529845373441086382314613959805582375927303900000002276881417604300846060808 | [
[
1.83,
1.83,
0
],
[
-3.66,
1.83,
1.83
],
[
3.66,
-3.66,
7.32
]
] | [
[
0,
0,
0
],
[
1.83,
0,
1.83
],
[
1.83,
-1.83,
3.66
],
[
0,
1.83,
1.83
],
[
0,
0,
3.66
],
[
1.83,
0,
5.49
],
[
3.66,
-1.83,
5.49
],
[
1.83,
-1.83,
7.32
]
] | [
true,
true,
true
] | Al3Ni5 | Al3Ni5 | A5B3 | [
"Al",
"Ni"
] | [
0.375,
0.625
] | [
13,
13,
13,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-398"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4961396013269980577513509 | 4961396013269980577513509047258162157893807007646207269351542211600670862788913679346012947823251067805661925386082433133728464288985663718084762564726013 | 2025-04-16T21:23:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.522527 | [] | [] | null | null | null | null | null | 1.973134 | null | null | null | CO_5157233789139642726519749 | 5157233789139642726519749102669042987936481136579187630817397742794414125054271793970339288997405233625466598415688061980453762582846321942921426126471875 | 4877843358159830166610515398979234750538240279908590348513246524644124700606605178412944462927086667075887381793685680955290430143170196006896703591422239 | [
[
0,
4.503332,
0
],
[
-2.6,
0,
4.245782
],
[
2.6,
0,
4.245782
]
] | [
[
0,
0,
0
],
[
0,
0,
4.245782
],
[
-1.3,
2.251666,
4.245782
],
[
1.3,
2.251666,
4.245782
],
[
1.3,
0.750555,
2.122891
],
[
-1.3,
0.750555,
2.122891
],
[
0,
3.002221,
6.368673
],
[
0,
3.002221,
... | [
true,
true,
true
] | FeV7 | FeV7 | A7B | [
"Fe",
"V"
] | [
0.125,
0.875
] | [
26,
23,
23,
23,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1514"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4970812906779457942710452 | 4970812906779457942710452949080825103141274422241338833845274752931792136781030723305180704002832859910363956089162367641632520912941073937932902174130848 | 2025-04-16T15:42:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.930824 | [] | [] | null | null | null | null | null | 1.596164 | null | null | null | CO_8154085786954203754075509 | 8154085786954203754075509558376976570078988806242772931754279844541872913859780173266744113498671802902473105971684704703781103422311358228162468269657456 | 347044843376213173461633217140333945634103579528878474794102520363269093487151298372504746947393474230681066801295698290386204873634760743756355619244592 | [
[
2.49,
0,
0
],
[
0,
8.625613,
0
],
[
0,
0,
4.066153
]
] | [
[
0,
0,
0
],
[
0,
4.312806,
0
],
[
1.245,
6.46921,
0
],
[
0,
2.875204,
2.033076
],
[
1.245,
5.031608,
2.033076
],
[
0,
7.188011,
2.033076
],
[
1.245,
2.156403,
0
],
[
1.245,
0.718801,
2.033076... | [
true,
true,
true
] | Cu6Fe2 | Cu3Fe | A3B | [
"Cu",
"Fe"
] | [
0.75,
0.25
] | [
29,
29,
29,
29,
29,
29,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-1395"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4972965853656264999861998 | 4972965853656264999861998053784354857610585368743619944539799784243314742299132321221856014094641388456122364009130593226282738680998726670817103129093240 | 2025-04-16T16:46:17 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.305335 | [] | [] | null | null | null | null | null | 0.737869 | null | null | null | CO_3704945944200840067552246 | 3704945944200840067552246374697958961925623551208697170993102620866497785937858551285510496127648654216278917852216473318595989487923848132398575876785662 | 6561409409375161135756537772500537530325117698653390063053883358988660627182979252821577487882184570477967116571640861912179342487091213278159479518364219 | [
[
2.6,
0,
0
],
[
0,
9.006664,
0
],
[
0,
0,
4.245782
]
] | [
[
0,
0,
0
],
[
1.3,
6.754998,
0
],
[
0,
7.505553,
2.122891
],
[
1.3,
2.251666,
0
],
[
0,
4.503332,
0
],
[
1.3,
0.750555,
2.122891
],
[
0,
3.002221,
2.122891
],
[
1.3,
5.253887,
2.122891
]
] | [
true,
true,
true
] | Al3Fe5 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
26,
26,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1423"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4972088106434856638430528 | 4972088106434856638430528747184373638105069083068749732270722405853821214557827854665949141920453586082941852387219812270670322262078918677305687430026895 | 2025-04-16T16:48:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.778255 | [] | [] | null | null | null | null | null | -1.540063 | null | null | null | CO_3881149629712380692437441 | 3881149629712380692437441185223507437097903203932291559921872093267975691804231408389803442667590001376162099032801774152413543939964359142806595381755572 | 6770548516384623276745395422354611233796042047281786164749936376380552872538502181676617687849819783913426270010197227718769688715843750898163252400901108 | [
[
0,
0,
4.08
],
[
2.04,
4.08,
-2.04
],
[
-6.12,
4.08,
2.04
]
] | [
[
0,
0,
0
],
[
0,
4.08,
0
],
[
0,
2.04,
2.04
],
[
-2.04,
2.04,
4.08
],
[
-2.04,
4.08,
2.04
],
[
-2.04,
6.12,
0
],
[
-4.08,
4.08,
4.08
],
[
-4.08,
6.12,
2.04
]
] | [
true,
true,
true
] | Al2Ti6 | AlTi3 | A3B | [
"Al",
"Ti"
] | [
0.25,
0.75
] | [
13,
13,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-416"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4972023574040729600143515 | 4972023574040729600143515356352256667543125028621874107426527898343371749776438026693413652438376044359893142974055921048583786107414764563916079049327637 | 2025-04-16T15:42:59 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.621783 | [] | [] | null | null | null | null | null | 0.455828 | null | null | null | CO_1467419932899800811861085 | 1467419932899800811861085253283917340396600075592072239033559295851059925043805168129809819416940237126048766236090666034649834747092643737457840092913371 | 10848674029298534664028807199019697898652802269675981006176209189977970953983039208837878244902123973928753348308279809827145661082917721710698534511068883 | [
[
2.95,
0,
0
],
[
-1.475,
2.554775,
0
],
[
0,
0,
19.26932
]
] | [
[
0,
0,
0
],
[
0,
0,
4.81733
],
[
0,
0,
9.63466
],
[
1.475,
0.851592,
2.408665
],
[
1.475,
0.851592,
16.860655
],
[
0,
0,
14.45199
],
[
1.475,
0.851592,
7.225995
],
[
1.475,
0.851592,
12.04332... | [
true,
true,
true
] | Al5Mg3 | Al5Mg3 | A5B3 | [
"Al",
"Mg"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
12,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-1340"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4972623880390304323050881 | 4972623880390304323050881834270777668946050634778170315613648923431628281873690947803146267399850566809258248867710072465047688103116977560237830575816329 | 2025-04-16T18:30:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.299815 | [] | [] | null | null | null | null | null | -0.158222 | null | null | null | CO_6052220281003133549083813 | 6052220281003133549083813866941307739023411272679824697365717526581301649729063314538816011242695655584462543633778456056145728173765874436172177860761200 | 8947094563137021973530931275000509101342993114996244330953578849157533835051342002779077580201950527496450082283765004852049840945232512718191261738212917 | [
[
2.58,
0,
0
],
[
-1.29,
2.234346,
4.213122
],
[
0,
-4.468691,
4.213122
]
] | [
[
0,
0,
0
],
[
1.29,
0.744782,
2.106561
],
[
0,
0,
4.213122
],
[
1.29,
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4.213122
],
[
0,
-1.489564,
2.106561
],
[
0,
-1.489564,
6.319684
]
] | [
true,
true,
true
] | Al2Fe4 | AlFe2 | A2B | [
"Al",
"Fe"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
13,
26,
26,
26,
26
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1304"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4975810172183202811328902 | 4975810172183202811328902706548876908048516310315959278774459838204563050688413278121911851780963208771261208218012131748834601640641472713499685955569789 | 2025-04-16T21:23:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -65.6199 | [] | [] | null | null | null | null | null | 0.853145 | null | null | null | CO_1169641837626623304288816 | 1169641837626623304288816274162670342026481385355450531545785456478578627141426673819685027735764700894876025649068588881960379846864088205206110661616381 | 779194400775222570296433645404221153546285100521520646184043605364525453621158182027229810521817373966890575132427913937155019431921573773079178304847542 | [
[
1.55,
1.55,
-1.55
],
[
-1.55,
4.65,
1.55
],
[
6.2,
0,
6.2
]
] | [
[
0,
0,
0
],
[
1.55,
4.65,
1.55
],
[
3.1,
3.1,
3.1
],
[
0,
3.1,
0
],
[
1.55,
1.55,
1.55
],
[
4.65,
1.55,
4.65
],
[
3.1,
0,
3.1
],
[
4.65,
4.65,
4.65
]
] | [
true,
true,
true
] | Nb5Ni3 | Nb5Ni3 | A5B3 | [
"Nb",
"Ni"
] | [
0.625,
0.375
] | [
41,
41,
41,
41,
41,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1164"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971781600283544241910264 | 4971781600283544241910264113143156603474126909172542748309050561782160567174563382613365496602799373885088148698888363301992527020229016603606214286954237 | 2025-04-16T19:49:39 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -16.057073 | [] | [] | null | null | null | null | null | 0.238759 | null | null | null | CO_2690384238009506009061736 | 2690384238009506009061736957539890484056007228746291875826021803330168640821777137311484340837005872448092965442252733802259228977539031157030554471435503 | 7350187394169479855139835217144894453800784043872819285434013465586520552464957677942057758079512908238016484483753179579874505294944563558631510315615706 | [
[
2.145,
2.145,
0
],
[
-4.29,
6.435,
-2.145
],
[
-2.145,
0,
6.435
]
] | [
[
0,
0,
0
],
[
-2.145,
2.145,
4.29
],
[
0,
2.145,
2.145
],
[
0,
4.29,
0
],
[
-2.145,
4.29,
2.145
],
[
-4.29,
4.29,
4.29
],
[
-2.145,
6.435,
0
],
[
-4.29,
6.435,
2.145
]
] | [
true,
true,
true
] | Al2Mg6 | AlMg3 | A3B | [
"Al",
"Mg"
] | [
0.25,
0.75
] | [
13,
13,
12,
12,
12,
12,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-412"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971181385638449145771627 | 4971181385638449145771627693601466481094431723869266032166373303758213169842304159167547866596877863169975935560567945847967784168120240372670523336167686 | 2025-04-16T18:31:36 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -28.967439 | [] | [] | null | null | null | null | null | 0.275997 | null | null | null | CO_7918270633593458461745861 | 7918270633593458461745861964191723645574213283830243489575839867719274823295214334161126668633964633271851526599708415999342570815990119722426759450899545 | 5198263726205444381281654067155223840213620466087204547817564025879425751643103657240489877673426087541474773607242132448434515181703728155598152426168874 | [
[
1.395,
1.395,
-1.395
],
[
-1.395,
1.395,
1.395
],
[
9.765,
1.395,
9.765
]
] | [
[
0,
0,
0
],
[
1.395,
1.395,
1.395
],
[
2.79,
2.79,
2.79
],
[
4.185,
1.395,
4.185
],
[
6.975,
1.395,
6.975
],
[
5.58,
2.79,
5.58
],
[
8.37,
2.79,
8.37
]
] | [
true,
true,
true
] | Cu5Ni2 | Cu5Ni2 | A5B2 | [
"Cu",
"Ni"
] | [
0.7142857142857143,
0.2857142857142857
] | [
29,
29,
29,
29,
29,
28,
28
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-781"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971089194374336628672655 | 4971089194374336628672655015934948352717144373350650219421291104976462329532974910913374534132692772246029624522551092724951204497154846197548915794294139 | 2025-04-16T21:51:46 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -20.439793 | [] | [] | null | null | null | null | null | 1.137481 | null | null | null | CO_5644968935252794133518216 | 5644968935252794133518216431752053776344732265595979802043941280857673816787022462143955565229265068308822012851145090130021669887142860515580038570402526 | 6594481278848040347797608911665340743927272332219835744914505699840279891775286537094605023612071055329073053670657841346150324043540358116036265541851056 | [
[
-3.03,
0,
-3.03
],
[
3.03,
-3.03,
0
],
[
-4.545,
-4.545,
1.515
]
] | [
[
0,
0,
0
],
[
-1.515,
-1.515,
-1.515
],
[
-1.515,
-4.545,
-1.515
],
[
-3.03,
-3.03,
0
],
[
0,
-3.03,
0
],
[
-4.545,
-4.545,
-1.515
],
[
-3.03,
-6.06,
0
]
] | [
true,
true,
true
] | Ag4Cu3 | Ag4Cu3 | A4B3 | [
"Ag",
"Cu"
] | [
0.5714285714285714,
0.42857142857142855
] | [
47,
47,
47,
47,
29,
29,
29
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-816"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4978110435596371450222547 | 4978110435596371450222547545216202361059356403805212517516835886226180044076633556494285650035697867222615756532666613373443789269495296778241448822775871 | 2025-04-16T17:32:52 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.327328 | [] | [] | null | null | null | null | null | 1.433738 | null | null | null | CO_9825668771347998468440435 | 9825668771347998468440435666610099851864684247937919346012738381928351166983197458217845142867912153205233116930084383060916944046183628261078017674188744 | 6123813386851929748054756452731137022578729918165664471634499981727428092305514976493277303309214327223491082012222037862203896038272137724541995108788841 | [
[
0,
0,
4.213122
],
[
3.87,
2.234346,
0
],
[
-2.58,
4.468691,
0
]
] | [
[
0,
0,
0
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[
0,
2.979127,
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[
1.29,
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0
],
[
-1.29,
2.234346,
0
],
[
0,
4.468691,
0
],
[
1.29,
0.744782,
2.106561
],
[
2.58,
2.979127,
2.106561
],
[
1.29,
5.213473,
2.10656... | [
true,
true,
true
] | Fe2V6 | FeV3 | A3B | [
"Fe",
"V"
] | [
0.25,
0.75
] | [
26,
26,
23,
23,
23,
23,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1540"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4978987988298296614531162 | 4978987988298296614531162166677161945473571361723053666742634089053714062174952072745326157394617337874454746022440193646486980555828616431763841347727355 | 2025-04-16T21:21:56 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -44.859451 | [] | [] | null | null | null | null | null | 1.000952 | null | null | null | CO_2636309327910714961592986 | 2636309327910714961592986258779636518294930109939959514432270582719213233567721207682419151507819539729827745555546378297228083334113098689344673505574908 | 5332126849564778632415358134326330708983064687178760550281889537796800975487552550127033258845243872895516358471110403182938135105012968585863961396630828 | [
[
0,
-2.72,
2.72
],
[
5.44,
0,
0
],
[
0,
2.72,
2.72
]
] | [
[
0,
0,
0
],
[
1.36,
-1.36,
1.36
],
[
2.72,
0,
0
],
[
4.08,
-1.36,
1.36
],
[
0,
0,
2.72
],
[
1.36,
1.36,
1.36
],
[
2.72,
0,
2.72
],
[
4.08,
1.36,
1.36
]
] | [
true,
true,
true
] | Co2Ni6 | CoNi3 | A3B | [
"Co",
"Ni"
] | [
0.25,
0.75
] | [
27,
27,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1196"
] | null | data/MD/3523/MD_2545057623369209832473523.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"} |
PO_4978148995137474377966379 | 4978148995137474377966379317839872259363468495777852222802713650907667469237584646515248932980666291629504507285971919338892313506132623185157849409699825 | 2025-04-16T16:32:30 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -31.831421 | [] | [] | null | null | null | null | null | -2.860726 | null | null | null | CO_1334254350128898615704483 | 13342543501288986157044833697661217205332042573840004044747931096744714642395084051737935721668756881276563797096353764224849979842955035602220244223729784 | 4730066050430631459989340626151264873917551098214327137564860087904229825839944557421762821905734997500679430996865930301049018353540774459924799342908952 | [
[
2.89,
0,
0
],
[
0,
0,
2.89
],
[
0,
-8.67,
0
]
] | [
[
0,
0,
0
],
[
0,
-2.89,
0
],
[
1.445,
-1.445,
1.445
],
[
1.445,
-4.335,
1.445
],
[
0,
-5.78,
0
],
[
1.445,
-7.225,
1.445
]
] | [
true,
true,
true
] | Al2Ni4 | AlNi2 | A2B | [
"Al",
"Ni"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
13,
28,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-752"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4978089210886123398248194 | 4978089210886123398248194643086557392332068651259002862024285540030350412800780017232592043776245606076507349936892237536574544667384594542902744078071191 | 2025-04-17T17:35:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -29.755198 | [] | [] | null | null | null | null | null | -2.428541 | null | null | null | CO_2328818834605640544058366 | 2328818834605640544058366277441952081576678204694539942674785739740084210253432647349198008794369080444848853829332935672455623972045525440207766943960601 | 6284952944345758588319286374535562857352041829861080475582530187282934969127573789477790996841819432128599793554774308050872754160714856533260557639408285 | [
[
2.97,
-2.97,
0
],
[
-2.97,
-2.97,
2.97
],
[
-2.97,
0,
-2.97
]
] | [
[
0,
0,
0
],
[
-1.485,
-1.485,
-1.485
],
[
-1.485,
-1.485,
1.485
],
[
0,
-2.97,
0
],
[
-2.97,
-2.97,
0
],
[
-1.485,
-4.455,
1.485
]
] | [
true,
true,
true
] | Al3Ni3 | AlNi | AB | [
"Al",
"Ni"
] | [
0.5,
0.5
] | [
13,
13,
13,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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