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_4918864399038541600029151 | 4918864399038541600029151836535313608111589811907063223721191520438203696318568459463746817961885691560272093586939418737015185789459971015103870217811142 | 2025-04-16T17:48:31 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -65.667182 | [] | [] | null | null | null | null | null | 1.155501 | null | null | null | CO_8438476886934004924816923 | 8438476886934004924816923365533743587459707333643145730172057480327708112996659549993089993858217284177980439086051239967038835286588032020514916457910858 | 2401312189545391197454114030477502508782053231368012083094911405137056711017652821011133553499258725046938968203897118765448275205013334633424738324484891 | [
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[
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true,
true,
true
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0.75,
0.25
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26,
26,
26,
26,
26,
26,
23,
23
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1,
1,
1
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PO_4923657261910813841039534 | 4923657261910813841039534608143215504336218614435133815431021384289972239943278066240124789167159309154642712364557922048444025750821777143568636329109577 | 2025-04-16T18:09:37 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -10.068732 | [] | [] | null | null | null | null | null | 0 | null | null | null | CO_4863290910249539772421992 | 4863290910249539772421992917614313422568849970339203996713137072843340587399664154200409593103617055773804505338202710256464597514879121580680856942248156 | 12046362526546477756574555837798491422495622610976051445183802303889500527701244617046155291116702109349029103890205716132163687874935527177601318654521183 | [
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[
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[
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]
] | [
[
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0
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] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"NbNi-632"
] | 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_4923311448527532273198879 | 4923311448527532273198879818838045799595375230089661117926249090989330638128124978082974423559459397601257634886491291064200416449405041853538954751296517 | 2025-04-16T19:03:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -45.160917 | [] | [] | null | null | null | null | null | 2.308239 | null | null | null | CO_1185075722725857094076283 | 11850757227258570940762831805048324509663041564767090270933951939853575262250826429029769889578520586674721061088985703986595670857772378111186093784422215 | 7267695421329828741717564661257921411553450967949904937667521169715475467074952681462478436736439108845092823613852199452964351836731205028556418472953031 | [
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0
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[
0,
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[
0,
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[
0,
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[
0,
-1.4260... | [
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-1478"
] | 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_4923636925538217901280306 | 4923636925538217901280306476281798047354383270828390198000434640265280790383599444043204726117512880472597605851280017007357556437235956316897186441308311 | 2025-04-16T16:08:14 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.312316 | [] | [] | null | null | null | null | null | -1.665239 | null | null | null | CO_1299814110107274468638354 | 12998141101072744686383547459651334591159210761748645696445755963352091374040669117316803325747779025978722132735340249069325968989258656402522515647078849 | 12417127599870090105638801646635895367985181959566805992497260980474360251716914795835921658118436260840860795689322848620076799891411282017875103061280491 | [
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[
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[
0,
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[
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],
[
1.44,
5.819691,
2.35151
]
] | [
true,
true,
true
] | Al2Ti4 | AlTi2 | A2B | [
"Al",
"Ti"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
13,
22,
22,
22,
22
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1309"
] | 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_4910670461264825490671754 | 4910670461264825490671754494825277075684705731366826746725083332645505204476521898978222180134040364092042744397880513894982260618339436272982296442705267 | 2025-04-16T16:32:54 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -34.255968 | [] | [] | null | null | null | null | null | 0.36393 | null | null | null | CO_6865671866177156471547902 | 6865671866177156471547902159083119992072774706452402621776336380032478464405657103878534759475666962311889615424127295982275797967191590991546007789156186 | 1096426265908516875953630839698445592781417884078966296612427886155693718675621812066450260948822489167532375634081914105372103869748551875480881432271867 | [
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[
2.78,
0,
2.78
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[
4.17,
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]
] | [
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0,
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0
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[
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0
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[
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[
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[
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[
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[
4.17,
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-4.17
],
[
5.56,
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-2.78
]
] | [
true,
true,
true
] | Cu5Ni3 | Cu5Ni3 | A5B3 | [
"Cu",
"Ni"
] | [
0.625,
0.375
] | [
29,
29,
29,
29,
29,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-930"
] | 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_4910501864461354409782654 | 4910501864461354409782654898252087461808566319975626063015701944550685853975124262175181256019502493222510088681925310776209244627361768554206751973600708 | 2025-04-16T15:45:10 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -69.916692 | [] | [] | null | null | null | null | null | 1.248624 | null | null | null | CO_1040025414872780068020172 | 10400254148727800680201728079113522710909248154199225657607596568271303076658192388500177357581270475694828608549274834449971636658874576790451391871114124 | 1430789752800962404792197945460203383669437730721257718822363188603966465699634867716546454141206398686940994817884627625024723968266388058860641403902711 | [
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[
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[
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[
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... | [
true,
true,
true
] | Nb6Ni2 | Nb3Ni | A3B | [
"Nb",
"Ni"
] | [
0.75,
0.25
] | [
41,
41,
41,
41,
41,
41,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-1521"
] | 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_4902126500326293996363823 | 490212650032629399636382349540707705175515905708993859437919845552709493675566698267699057454089256122684263181030837041607103361742976287451885568676046 | 2025-04-16T21:23:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.080383 | [] | [] | null | null | null | null | null | -2.000803 | null | null | null | CO_9613103121976799047317798 | 9613103121976799047317798867200353108225202161959886020143153034829300187715285544434443618502772999884650610542123530942889662631636782855746155642612749 | 10973542537031347821471082603621911629304328345865373034520761034456934242062935890997145836006061239271485638882112882785285106002793517921363656911013243 | [
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],
[
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1.455
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[
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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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[
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[
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0,
5.82
],
[
8.73,
0,
8.73
],
[
10.185,
1.455,
10.185
]
] | [
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-1033"
] | 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_4902678869590765975481829 | 4902678869590765975481829166356479934744699190368809101974099874475071984590514726225167664373288137240905092937194375836253711962189776439052183529238999 | 2025-04-17T18:16:17 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -26.835656 | [] | [] | null | null | null | null | null | -0.37798 | null | null | null | CO_1324444644175122708126217 | 13244446441751227081262178044747130540948207492038930341540273698667624524354415552862942354969850354342386377308718630370988516289447501914310766842360620 | 12359036978469688174455832660383377830842228651890897975318916056324268269337155822230273798083587404786090008599412743796902673700692739758687177582660627 | [
[
3.21,
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0
],
[
-3.21,
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3.21
],
[
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0,
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]
] | [
[
0,
0,
0
],
[
-1.605,
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-1.605
],
[
0,
-3.21,
0
],
[
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1.605
],
[
-3.21,
-3.21,
0
],
[
-1.605,
-4.815,
1.605
]
] | [
true,
true,
true
] | Al5Ti | Al5Ti | A5B | [
"Al",
"Ti"
] | [
0.8333333333333334,
0.16666666666666666
] | [
13,
13,
13,
13,
13,
22
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-696"
] | 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_4902446882355385794288037 | 4902446882355385794288037824090401990103538235535728945700756857819762787851771566237622133186159021592549063951636472969816605770746339286219666307828162 | 2025-04-16T20:52:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -33.310373 | [] | [] | null | null | null | null | null | 0.745531 | null | null | null | CO_2729812857077398682372520 | 272981285707739868237252021026410639912408003009707235964430301198190574280615978889826794811227288264944784602870662483779490582029884005507971905230126 | 1047951558210174240538370436205712571325359157956466803944836617994790492302435604413501884015910868189124731835703088761113302781759875586460953608797972 | [
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[
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[
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16.329932
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] | [
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[
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[
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[
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],
[
1.25,
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10.206207
],
[
1.25,
0.721688,
14.28869
... | [
true,
true,
true
] | Cu7Fe | Cu7Fe | A7B | [
"Cu",
"Fe"
] | [
0.875,
0.125
] | [
29,
29,
29,
29,
29,
29,
29,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-1326"
] | 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_4902880704420668206248861 | 4902880704420668206248861763465339609559368366017685563954162743235701680487087821481841931169536353966392570481018933468216672867530258017383743018709200 | 2025-04-16T18:46:05 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -23.693905 | [] | [] | null | null | null | null | null | 1.581471 | null | null | null | CO_2405676733002199711071988 | 2405676733002199711071988381758636757828909241871587916935806926358253637746487682675819604731028057486118656448023097071948627708128433524244744847314585 | 3656665956810912759468260794777955794255344265628359315398738789829215066520421969163505542622379402935563164143313124178158620732165774493110856567412774 | [
[
1.5,
1.5,
-1.5
],
[
3,
0,
3
],
[
4.5,
-7.5,
-4.5
]
] | [
[
0,
0,
0
],
[
3,
0,
0
],
[
1.5,
-1.5,
-1.5
],
[
4.5,
-4.5,
-1.5
],
[
4.5,
-1.5,
-1.5
],
[
3,
-3,
-3
],
[
4.5,
-4.5,
-4.5
],
[
6,
-6,
-3
]
] | [
true,
true,
true
] | Ag4Cu4 | AgCu | AB | [
"Ag",
"Cu"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
29,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-954"
] | 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_4904561726356232900997452 | 4904561726356232900997452468449015343964281217003369508803895192784618434175991010783965392838002608752084893391066306544058639660377902833827977805786048 | 2025-04-16T21:30:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.544136 | [] | [] | null | null | null | null | null | 0.43248 | null | null | null | CO_7663835469296129404540731 | 7663835469296129404540731023055631626068753806762409014804581129255728891043905000561644001541625954763665815937693722283255971647201982866464609011486472 | 7648046233318978743457701452699386205971468203668813880774537146530932811782594314787998169099155051741455231594850688950195902753527782373146927499854849 | [
[
2.76,
0,
0
],
[
1.38,
-6.9,
4.14
],
[
0,
-2.76,
-2.76
]
] | [
[
0,
0,
0
],
[
1.38,
-4.14,
-1.38
],
[
2.76,
-5.52,
0
],
[
1.38,
-6.9,
1.38
],
[
1.38,
-1.38,
-1.38
],
[
2.76,
-2.76,
0
],
[
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-965"
] | 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_4906749707484992382910062 | 4906749707484992382910062271003324054882486802284730822881639954512945262791647322641417849607373303442589042844255788146676464974565316137072676863285190 | 2025-04-17T18:16:17 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -34.666985 | [] | [] | null | null | null | null | null | -0.047087 | null | null | null | CO_5897973253795319257435230 | 5897973253795319257435230494327094882175797535466198786462235930835950452995137298641594529315573107461181582107559264127431239613210623645738994390240670 | 1225116836604213981183005643711663442665663357344349731324312840334878982026522419010187968323926792612692265452829302742648557660888744888556308294758704 | [
[
1.75,
1.75,
0
],
[
-3.5,
1.75,
1.75
],
[
3.5,
-3.5,
7
]
] | [
[
0,
0,
0
],
[
0,
1.75,
1.75
],
[
1.75,
0,
1.75
],
[
0,
0,
3.5
],
[
1.75,
-1.75,
3.5
],
[
1.75,
0,
5.25
],
[
3.5,
-1.75,
5.25
],
[
1.75,
-1.75,
7
]
] | [
true,
true,
true
] | Cu5Ni3 | Cu5Ni3 | A5B3 | [
"Cu",
"Ni"
] | [
0.625,
0.375
] | [
29,
29,
29,
29,
29,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-270"
] | 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_4908533495805400684824566 | 490853349580540068482456605424510000890892904278381037549606141828113728276891554991687983623294605039081157679682458447895863941993231969605754610842395 | 2025-04-16T17:20:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -48.278956 | [] | [] | null | null | null | null | null | -2.167031 | null | null | null | CO_3351560102138137351942342 | 3351560102138137351942342908107082183781782182699146738011563948954223364528014224158194172066497983770199690022108965616482593602455751571821748331716472 | 5435843744635950288579639607816544549590730425874595531459590937118940249751308163443808827921806874151263452976215714232407875620220797402579840786355833 | [
[
4.845,
-1.615,
1.615
],
[
1.615,
1.615,
4.845
],
[
-3.23,
-3.23,
3.23
]
] | [
[
0,
0,
0
],
[
1.615,
-1.615,
1.615
],
[
3.23,
0,
3.23
],
[
-1.615,
-1.615,
4.845
],
[
-1.615,
-1.615,
1.615
],
[
0,
-3.23,
3.23
],
[
0,
0,
3.23
],
[
1.615,
-1.615,
4.845
]
] | [
true,
true,
true
] | Al4Ti4 | AlTi | AB | [
"Al",
"Ti"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-1186"
] | 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_4909474450842276480601433 | 4909474450842276480601433383262919733532868818057455418569123692350776349559634763094461287948900696751348446791239508644263955509185120902090741002486894 | 2025-04-16T17:16:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -35.925864 | [] | [] | null | null | null | null | null | -1.13436 | null | null | null | CO_9339969996892045237848261 | 933996999689204523784826129676311024817415881316674986094276471025736829148753086372898478633610356184994878381606685136090572581013079240293040396630567 | 3078532188515872754093696664159626167250572476517257134211521149952372525058534350014315019642463186462941915415409185359698094523487461866282789318476935 | [
[
1.515,
1.515,
-1.515
],
[
4.545,
-1.515,
4.545
],
[
1.515,
-4.545,
-4.545
]
] | [
[
0,
0,
0
],
[
3.03,
0,
0
],
[
4.545,
-1.515,
1.515
],
[
1.515,
-1.515,
-1.515
],
[
3.03,
-3.03,
0
],
[
6.06,
-3.03,
0
],
[
3.03,
-3.03,
-3.03
],
[
4.545,
-4.545,
-1.515
]
] | [
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-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_4909623681427211739347371 | 4909623681427211739347371340938198994710218858151792712836497866351933196044531414550781121083766940787008201300378370321428592712591683206641549392835705 | 2025-04-16T17:20:25 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -71.14972 | [] | [] | null | null | null | null | null | -1.388654 | null | null | null | CO_8799043360572420911272096 | 8799043360572420911272096687059728154410310794989656514111253275789902985569286595359941747619673156730823561653718470233870821764321149864736509500035776 | 4988012896444462745024191768536459956275183919495547272197034187676745714388931090959861299026866014799384615401364329205284796139904940565746388149899980 | [
[
-2.89,
0,
-2.89
],
[
1.445,
-4.335,
-1.445
],
[
-2.89,
-2.89,
2.89
]
] | [
[
0,
0,
0
],
[
0,
-2.89,
0
],
[
-1.445,
-1.445,
-1.445
],
[
-1.445,
-4.335,
-1.445
],
[
-1.445,
-1.445,
1.445
],
[
-2.89,
-2.89,
0
],
[
-1.445,
-4.335,
1.445
],
[
-2.89,
-5.78,
0
]
] | [
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-1048"
] | 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_4909920625101074063020217 | 4909920625101074063020217120582941447022852662009204179530285531919098707726259391670830102366999030833612494694020994233719320347481055910849975881357216 | 2025-04-16T18:26:42 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -68.77992 | [] | [] | null | null | null | null | null | -0.488046 | null | null | null | CO_2872805812352030280450362 | 2872805812352030280450362982519263193490152829204703530872711211551576788720218784385020555202912347551056959225189973182413743737922709769600253150358933 | 6432150975498553046403302491157072313961878375759117661281140793767867254256778560861781547030073772711623300351636380579678579223708205167115905334720367 | [
[
-2.84,
0,
2.84
],
[
0,
-5.68,
0
],
[
4.26,
-1.42,
1.42
]
] | [
[
0,
0,
0
],
[
1.42,
-1.42,
1.42
],
[
-1.42,
-1.42,
1.42
],
[
0,
-2.84,
0
],
[
0,
-2.84,
2.84
],
[
1.42,
-4.26,
1.42
],
[
-1.42,
-4.26,
1.42
],
[
0,
-5.68,
2.84
]
] | [
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-950"
] | 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_4909800426341888106978672 | 4909800426341888106978672419736297667188751539126091346657688114655450375511352771143464430223270040447621983843564807341336610001094867544427274785867982 | 2025-04-16T17:20:39 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -33.73168 | [] | [] | null | null | null | null | null | 0.414257 | null | null | null | CO_1187229023078180313287455 | 1187229023078180313287455481740614451784799463834311082039711587352140992436642890687654952133935198276749100951251250404340149829231499465686708600735868 | 12255305127114289048754646581297303872638416098554527274336239047033219762161957697272849843924167460634453295527834622177156281709249204832317414283011171 | [
[
1.79,
1.79,
0
],
[
-3.58,
3.58,
0
],
[
0,
0,
3.58
]
] | [
[
0,
0,
0
],
[
0,
1.79,
1.79
],
[
-1.79,
1.79,
0
],
[
-1.79,
3.58,
1.79
]
] | [
true,
true,
true
] | Fe2V2 | FeV | AB | [
"Fe",
"V"
] | [
0.5,
0.5
] | [
26,
26,
23,
23
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"FeV-17"
] | 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_4912888723507094105895885 | 4912888723507094105895885598965194184238224958978760279651726532951928782365941341031503023338578667128328281898675382816153953306102963292139203086540308 | 2025-04-16T21:09:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -53.600528 | [] | [] | null | null | null | null | null | 3.487977 | null | null | null | CO_2902775763994650470858626 | 2902775763994650470858626548919470169566167022631163416971663828231982520291058061414403921173073286359921882495339613962841552239668655402407081314581646 | 5544223467858262441285397777330965984576886096767095209775286685155279457698724581973065873092346625009738069113575338812427346576199133924175275701880947 | [
[
1.86,
1.86,
0
],
[
-9.3,
9.3,
11.16
],
[
0,
-1.86,
1.86
]
] | [
[
0,
0,
0
],
[
0,
1.86,
1.86
],
[
-1.86,
3.72,
5.58
],
[
-1.86,
1.86,
3.72
],
[
-3.72,
5.58,
5.58
],
[
-5.58,
5.58,
7.44
],
[
-5.58,
7.44,
9.3
],
[
-7.44,
7.44,
11.16
]
] | [
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-370"
] | 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_4912856900071636618168507 | 4912856900071636618168507822055673724085682351872582516493551357035898353347574506893392012713955296116545144435324054674055885826845956077515292421869550 | 2025-04-16T18:11:35 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.660491 | [] | [] | null | null | null | null | null | -2.580911 | null | null | null | CO_5121748698944731189633043 | 5121748698944731189633043122305504107902233890867751250761761540545913563490624038614756991197404081560000347297463818736121582585606403813742423799844297 | 5150986832518336285105434374336492346991576877037400937202560349804436458994309033803482177335234356968731466015744155051625859692240009437258714492262243 | [
[
1.83,
1.83,
0
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[
-3.66,
3.66,
3.66
],
[
3.66,
-3.66,
3.66
]
] | [
[
0,
0,
0
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[
0,
1.83,
1.83
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[
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1.83,
3.66
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[
1.83,
0,
1.83
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[
0,
0,
3.66
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[
0,
1.83,
5.49
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[
1.83,
-1.83,
3.66
],
[
1.83,
0,
5.49
]
] | [
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-485"
] | 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_4912984523317331559528965 | 4912984523317331559528965960917772135092898860796411254579564665263905159093550802947902678082256328815913633263113891184263335705080483187256181540083571 | 2025-04-16T21:21:56 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.758236 | [] | [] | null | null | null | null | null | 0.677813 | null | null | null | CO_8793990332866386286300995 | 8793990332866386286300995513396449347885105823332662344524740554751388149254471323781452853892181133566435651281618471089967113347605283335708367298603776 | 13015439484938818746323831096191551766316777650929117631939395327135834876737144004189942325380042587616915113443880974815284044251795568218558305022835027 | [
[
1.365,
1.365,
-1.365
],
[
-1.365,
1.365,
1.365
],
[
10.92,
0,
10.92
]
] | [
[
0,
0,
0
],
[
1.365,
1.365,
1.365
],
[
2.73,
0,
2.73
],
[
4.095,
1.365,
4.095
],
[
5.46,
0,
5.46
],
[
6.825,
1.365,
6.825
],
[
8.19,
0,
8.19
],
[
9.555,
1.365,
9.555
]
] | [
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-1057"
] | 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_4912022720558641465761920 | 4912022720558641465761920374241053207696444764602192458003687601865029506105216868150795764512015017584389329940223174926444059291439848273720373870193357 | 2025-04-16T15:14:05 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -71.427899 | [] | [] | null | null | null | null | null | -0.932238 | null | null | null | CO_1245124016253057023466500 | 12451240162530570234665002233438877674881009252119808527970274351482769894830437956832714802774095005104346347278964132202918793459382712050955596548953836 | 8875727430660437969282341977537733083763829899913725326432716501694383405393449770651474399718449927865767934890595409697452833859859583817007328044724536 | [
[
2.92,
0,
0
],
[
0,
2.92,
2.92
],
[
0,
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5.84
]
] | [
[
0,
0,
0
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[
1.46,
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1.46
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[
0,
-2.92,
2.92
],
[
1.46,
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4.38
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[
1.46,
1.46,
1.46
],
[
0,
0,
2.92
],
[
1.46,
-1.46,
4.38
],
[
0,
-2.92,
5.84
]
] | [
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-1223"
] | 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_4913737661803675425871415 | 4913737661803675425871415582321056092858674569702452006070564164221390653686777968803245420128627908963688964219019954794299008296866565783431892572982600 | 2025-04-16T15:44:09 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -49.75488 | [] | [] | null | null | null | null | null | 0.378587 | null | null | null | CO_1239865280247276716025945 | 12398652802472767160259451343970993879359046691054564349136224117534819465213235424871020230089249783693761251355027969055027800547738462303146896412946530 | 8897069563564046258816678030010334133527221136654066561054686966417459068430871499228060344942607290244604843308825782994470701660453817573964362753443124 | [
[
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0
],
[
-2.42,
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0
],
[
-1.21,
2.095781,
3.951844
]
] | [
[
0,
0,
0
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[
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0,
0
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[
-1.21,
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0
],
[
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1.975922
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[
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1.975922
],
[
-3.63,
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0
],
[
-3.63,
0.698594,
1.975922
],
[
-2.42,
-1.397188,
... | [
true,
true,
true
] | Co5Ni3 | Co5Ni3 | A5B3 | [
"Co",
"Ni"
] | [
0.625,
0.375
] | [
27,
27,
27,
27,
27,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-1451"
] | 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_4913419856243192965397030 | 4913419856243192965397030301434767815172819786474897740397362088716603142471945735234851430469767841716418861305552424126237343888859196042280702005425393 | 2025-04-17T17:56:16 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -30.543339 | [] | [] | null | null | null | null | null | -0.353239 | null | null | null | CO_3073113971986503677051576 | 3073113971986503677051576107128223974357151048497704399944965621596300623394809504359523114692295989927832726089670972231211522601370560988770106286419305 | 2053627698767289799953708289934159975985799122899013627487586706895595314269061101060757210432104141515389015277370896868577864326021444329178586697831384 | [
[
1.605,
1.605,
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],
[
4.815,
-1.605,
4.815
],
[
4.815,
-4.815,
-1.605
]
] | [
[
0,
0,
0
],
[
3.21,
0,
0
],
[
4.815,
-1.605,
1.605
],
[
6.42,
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3.21
],
[
4.815,
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-1.605
],
[
6.42,
-3.21,
0
],
[
8.025,
-4.815,
1.605
]
] | [
true,
true,
true
] | Al6Ti | Al6Ti | A6B | [
"Al",
"Ti"
] | [
0.8571428571428571,
0.14285714285714285
] | [
13,
13,
13,
13,
13,
13,
22
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-865"
] | 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_1002457050088341836903795 | 10024570500883418369037959879831507550542396567402068700766470043180654140280937827051048244607181187495894191215948158034917710241562931935518396262227761 | 2025-04-16T19:57:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.508084 | [] | [] | null | null | null | null | null | 2.489988 | null | null | null | CO_9666542358195802362603240 | 9666542358195802362603240545473929478474853820092686053135786154936279205527705635019430176779487811221405683000338286137094941399049198412699578859226638 | 6797788217893275381471579550827427084029522872610615730944432170986385774985801299150434702604494180424663679031186189134660676853357177742205787702919360 | [
[
1.755,
3.51,
1.755
],
[
-3.51,
3.51,
0
],
[
-1.755,
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3.51
]
] | [
[
0,
0,
0
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[
0,
1.755,
1.755
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[
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0,
1.755
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[
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1.755,
0
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[
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3.51,
1.755
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[
-1.755,
1.755,
3.51
],
[
-3.51,
1.755,
1.755
],
[
-3.51,
3.51,
3.51
]
] | [
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-305"
] | 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_1002553820407285543605990 | 10025538204072855436059903509556376210000493426539168933989982623403908722524221500874589789745169692021225455479235327315755524286001229183146223448549165 | 2025-04-16T18:07:46 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.342347 | [] | [] | null | null | null | null | null | 0.214932 | null | null | null | CO_3659769949530632959272038 | 3659769949530632959272038641589045393013316434519226041017225283941401101888395650069696672276771274731471098813505188314135537013172519104783511569368690 | 778868402405192219214747283015945821514840669873700166833714657493025039262186883788204752316734353371218691369499454057034195922501990734974532706340400 | [
[
2.51,
0,
0
],
[
1.255,
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8.197626
],
[
0,
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0
]
] | [
[
0,
0,
0
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[
2.51,
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4.098813
],
[
1.255,
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0
],
[
1.255,
-3.622873,
2.049406
],
[
2.51,
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6.148219
],
[
1.255,
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4.098813
],
[
1.255,
-3.622873,
6.148219
],
[
2.... | [
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-1341"
] | 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_1002573879180150112719500 | 10025738791801501127195007941958209112944405300593636942132984896375510097863919591655462348765803592737117513847842737225397254022207197066662703564735381 | 2025-04-16T18:03:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -19.6256 | [] | [] | null | null | null | null | null | 0.874313 | null | null | null | CO_1163512099167804549314523 | 11635120991678045493145234955382812513687058027071172729210797732145925351905164159550752443381022939922163584546483545833783747179999611386477182056355960 | 3401912208232282482557240874435236528610607063739701864862779309464409631322457944373436625476502367805843221036134074411405288263611175752686934155893287 | [
[
3.08,
0,
0
],
[
0,
0,
3.08
],
[
1.54,
-10.78,
1.54
]
] | [
[
0,
0,
0
],
[
1.54,
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1.54
],
[
3.08,
-3.08,
3.08
],
[
3.08,
-6.16,
3.08
],
[
1.54,
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1.54
],
[
1.54,
-4.62,
1.54
],
[
3.08,
-9.24,
3.08
]
] | [
true,
true,
true
] | Ag5Cu2 | Ag5Cu2 | A5B2 | [
"Ag",
"Cu"
] | [
0.7142857142857143,
0.2857142857142857
] | [
47,
47,
47,
47,
47,
29,
29
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-795"
] | 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_1002658235672069983052181 | 10026582356720699830521812302706944892455065577188291972022687450433338362057431813632263144673837033117095409884674825110444003858834685644261217678956468 | 2025-04-16T16:04:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -42.389592 | [] | [] | null | null | null | null | null | -4.310012 | null | null | null | CO_1168309927984980987616856 | 11683099279849809876168563755045540968250738160370061304466009121836984290313201374364543178124889244679081625376978379479615495997524407769132501653997365 | 12904697347173918218859174024622634846877258903806440483331152118858112388156392771315130065766258164181615313533528895188018089020702501367567239827944530 | [
[
0,
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0
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[
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0,
3.66
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[
3.66,
0,
3.66
]
] | [
[
0,
0,
0
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[
0,
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[
0,
0,
3.66
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[
0,
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[
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[
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[
-1.83,
1.83,
3.66
]
] | [
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-618"
] | 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_1002688347722401508685771 | 10026883477224015086857712841168460381449409897430096740995096015982518041273214165299918581762689334243735712246205688741267253285018584637929632507648602 | 2025-04-16T16:45:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.329166 | [] | [] | null | null | null | null | null | -1.249586 | null | null | null | CO_2478664503325596470178435 | 2478664503325596470178435219931979964390736022098087343644479959177744493703484460787825849269805788063727907600597625678867395742882216994196713174494965 | 12290605841689645440788468289906011340608589662539527646273491511716160672174127456904730456626292260482191825951692559562987929367401038889362797937459022 | [
[
1.455,
1.455,
-1.455
],
[
7.275,
-1.455,
4.365
],
[
1.455,
-4.365,
-1.455
]
] | [
[
0,
0,
0
],
[
2.91,
0,
0
],
[
1.455,
-1.455,
-1.455
],
[
4.365,
-1.455,
1.455
],
[
7.275,
-1.455,
1.455
],
[
2.91,
-2.91,
0
],
[
5.82,
-2.91,
0
],
[
7.275,
-4.365,
1.455
]
] | [
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-1131"
] | 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_1002612516936468516003791 | 10026125169364685160037918687743127233866076374950182925112372318417520381230301974517228888277215931870477276382498478702564008500010362598283385242365496 | 2025-04-17T18:48:22 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -17.266652 | [] | [] | null | null | null | null | null | 0.612519 | null | null | null | CO_1177301134750421689466135 | 11773011347504216894661351839519344110970055023540631854412504239064564024242224168091594841049077796517376735376310287627557656847015553156224558416548227 | 967110179664749321537482923001064626712219033940482246751678386430860568791706045931045957553019961540720498988791875553948494199163385484587695406222571 | [
[
1.93,
1.93,
0
],
[
-5.79,
5.79,
0
],
[
0,
0,
3.86
]
] | [
[
0,
0,
0
],
[
0,
1.93,
1.93
],
[
-1.93,
1.93,
0
],
[
-3.86,
3.86,
0
],
[
-1.93,
3.86,
1.93
],
[
-3.86,
5.79,
1.93
]
] | [
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-79"
] | 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_1002649972377213663876508 | 10026499723772136638765083571062419488055709741519733230215205732944752306872603551398093242393387977781946502352732558216137115163586659208917594430511579 | 2025-04-16T17:54:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.281161 | [] | [] | null | null | null | null | null | -0.458478 | null | null | null | CO_1049081369656657948787083 | 1049081369656657948787083584232936882734997930685633511375357010245144308107699077825112249833341499116021434616030110580479830366940864384170839930581153 | 2228854197946283823047914016756357694449087964793294748320642022507290145722071478669078888485359307143729888053920702563835330374391132698697881434619755 | [
[
0,
0,
3.51
],
[
-1.755,
7.02,
1.755
],
[
-3.51,
0,
0
]
] | [
[
0,
0,
0
],
[
-3.51,
1.755,
1.755
],
[
-3.51,
3.51,
3.51
],
[
-3.51,
5.265,
1.755
],
[
-1.755,
0,
1.755
],
[
-1.755,
3.51,
1.755
],
[
-1.755,
1.755,
3.51
],
[
-1.755,
5.265,
3.51
]
] | [
true,
true,
true
] | Fe6V2 | Fe3V | A3B | [
"Fe",
"V"
] | [
0.75,
0.25
] | [
26,
26,
26,
26,
26,
26,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-448"
] | 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_1002680446291794633230230 | 10026804462917946332302305385433444482690400358136572404705192826803605856826959192170766396267146857261796491159010410046304854911211274777815901867783382 | 2025-04-16T15:18:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -47.092928 | [] | [] | null | null | null | null | null | 0.513513 | null | null | null | CO_5644337945160396613660151 | 5644337945160396613660151498723124866977323675388565631629897773822217429774421918491736497103249987051659171705186613149129673305723641854476650352318436 | 1642184249735924205370416033520941872003443985984163392875913048835783795266012076093149531556384657201975399683705501816694590321289010571720155994082788 | [
[
-2.97,
0,
2.97
],
[
-2.97,
0,
-2.97
],
[
-2.97,
-5.94,
0
]
] | [
[
0,
0,
0
],
[
-4.455,
-1.485,
1.485
],
[
-5.94,
-2.97,
0
],
[
-4.455,
-1.485,
-1.485
],
[
-4.455,
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1.485
],
[
-2.97,
0,
0
],
[
-2.97,
-2.97,
0
],
[
-4.455,
-4.455,
-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-1114"
] | 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_1002619038318612248762292 | 10026190383186122487622924929434962108414994951199756085582440389696398628240511097353267590838897976483520991287251069269922478028304784417350976513241374 | 2025-04-16T15:45:48 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -52.311343 | [] | [] | null | null | null | null | null | -0.268139 | null | null | null | CO_5434146790050091834726750 | 5434146790050091834726750821639305046610439732267316856350719340183785908752794113256183883641525693233418979021798246846960228635484715986555008371956162 | 10522971787318135467100020440187416175140944751394658396216448776268044685942901192452665151343361812340516461140703865061057390239202013776987556212926886 | [
[
1.835,
3.67,
1.835
],
[
-1.835,
3.67,
-1.835
],
[
-5.505,
0,
1.835
]
] | [
[
0,
0,
0
],
[
-1.835,
5.505,
0
],
[
-3.67,
5.505,
1.835
],
[
-3.67,
3.67,
0
],
[
0,
3.67,
0
],
[
-1.835,
1.835,
0
],
[
-1.835,
3.67,
1.835
],
[
-3.67,
1.835,
1.835
]
] | [
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-496"
] | 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_1002762966931175024469005 | 10027629669311750244690053809448444430789304398325192332965200994438933784889020046995808151155256043536506095388041342344163594951972618357947756270299216 | 2025-04-16T16:08:56 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.09389 | [] | [] | null | null | null | null | null | -0.855698 | null | null | null | CO_6345191275209140900810899 | 6345191275209140900810899786731681935595537272176550813834146649067425170937751557594468963516210979115417200101717763729096704061767471980842577604784795 | 12042190633118290722514392881673141829556284406406714060137131663900879892973283954364197782980192697266081911036236372034334945742699267588700943879975611 | [
[
0,
-3.24,
3.24
],
[
6.48,
0,
0
],
[
0,
3.24,
3.24
]
] | [
[
0,
0,
0
],
[
1.62,
-1.62,
1.62
],
[
3.24,
0,
0
],
[
4.86,
-1.62,
1.62
],
[
0,
0,
3.24
],
[
1.62,
1.62,
1.62
],
[
3.24,
0,
3.24
],
[
4.86,
1.62,
1.62
]
] | [
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-1196"
] | 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_1002740303855136841194022 | 10027403038551368411940221297746187179693527318018417217681865361232273381084141378190874773335693550197437216689681976697870718694275951057353408353327515 | 2025-04-16T16:25:16 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.482266 | [] | [] | null | null | null | null | null | 0.494351 | null | null | null | CO_8759410881495917099212089 | 8759410881495917099212089431087726433206587995615302619130564681105529112040476036455116671502370984670652478382522997341585802942202059426757197998787269 | 6950955128157599514360559685442333917204640948740209643754902884223339594719802454714543969867295520629831944991354485533379486714529738734946028297436233 | [
[
0,
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2.76
],
[
5.52,
0,
0
],
[
0,
2.76,
2.76
]
] | [
[
0,
0,
0
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[
1.38,
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1.38
],
[
0,
0,
2.76
],
[
2.76,
0,
0
],
[
4.14,
-1.38,
1.38
],
[
1.38,
1.38,
1.38
],
[
2.76,
0,
2.76
],
[
4.14,
1.38,
1.38
]
] | [
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-1190"
] | 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_1002889331179191967925106 | 1002889331179191967925106302944229612399565891135226105651259007676572921699782821683754876330568505285152324118054797966077238516605518769494061630046458 | 2025-04-16T20:09:21 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.659772 | [] | [] | null | null | null | null | null | -0.490094 | null | null | null | CO_1323463799612266399347588 | 13234637996122663993475885780901430332663829975155282927162960563029335205267173391843598919954000557284340814982425929587556482313935580256864561472774876 | 4690966237325047932120371883034802662130116542561465239907560189184406716682413874326221066589053056465986139103520556612321678077605397021999522880035478 | [
[
1.91,
1.91,
0
],
[
-1.91,
1.91,
-3.82
],
[
-3.82,
5.73,
5.73
]
] | [
[
0,
0,
0
],
[
-1.91,
3.82,
-1.91
],
[
-3.82,
5.73,
1.91
],
[
0,
1.91,
-1.91
],
[
-1.91,
3.82,
1.91
],
[
-1.91,
5.73,
0
],
[
0,
3.82,
0
],
[
-1.91,
5.73,
3.82
]
] | [
true,
true,
true
] | Al5Fe3 | Al5Fe3 | A5B3 | [
"Al",
"Fe"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-341"
] | 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_1002861147586865301161766 | 10028611475868653011617665421804529975163734346263775739580439762521881882707613890426037779319602288260294529967669120691905641848763358362449592338580042 | 2025-04-16T18:29:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -28.49438 | [] | [] | null | null | null | null | null | 0.407672 | null | null | null | CO_3183253016339188138430138 | 3183253016339188138430138896620231309416117341626086711062867305879400275627323303146129570779440606310062391112955080191514550376305422213929373056310023 | 7954372316785250670331687410838696577542528459883350416687141521670634450304931764201832600762244052083010266485724975766181090978514301186944358330161852 | [
[
-2.76,
0,
2.76
],
[
-2.76,
0,
-2.76
],
[
-1.38,
-4.14,
1.38
]
] | [
[
0,
0,
0
],
[
-4.14,
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1.38
],
[
-2.76,
-2.76,
2.76
],
[
-2.76,
0,
0
],
[
-1.38,
-1.38,
1.38
],
[
-2.76,
-2.76,
0
]
] | [
true,
true,
true
] | Cu2Ni4 | CuNi2 | A2B | [
"Cu",
"Ni"
] | [
0.3333333333333333,
0.6666666666666666
] | [
29,
29,
28,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-747"
] | 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_1002933784944659733364588 | 10029337849446597333645885257879733338110415543220079622381783010799183487405858399918358872556902399786466040455890664348752788864730896039011630541617487 | 2025-04-16T21:28:46 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -13.73273 | [] | [] | null | null | null | null | null | 0.408203 | null | null | null | CO_1127725480693649903462772 | 1127725480693649903462772017673861252381800968617430078705474342375449412293661443399018150858225995220089462891734069151971841439550987656227726578981073 | 10855558908561178228617139349246770388933825243902779599975610362082832471824071319687388072579096951356537462211429369220676181570602171631810628175820360 | [
[
3.31,
0,
0
],
[
0,
0,
3.31
],
[
1.655,
-8.275,
1.655
]
] | [
[
0,
0,
0
],
[
1.655,
-1.655,
1.655
],
[
1.655,
-4.965,
1.655
],
[
3.31,
-3.31,
3.31
],
[
3.31,
-6.62,
3.31
]
] | [
true,
true,
true
] | Al3Mg2 | Al3Mg2 | A3B2 | [
"Al",
"Mg"
] | [
0.6,
0.4
] | [
13,
13,
13,
12,
12
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-671"
] | 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_1003191187217280081409812 | 1003191187217280081409812666479098940853593851352115211641530749076668019349336612776947716709294383987922939771110464519799998200471209317046079948995287 | 2025-04-16T20:42:07 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -66.456919 | [] | [] | null | null | null | null | null | 1.10036 | null | null | null | CO_2725757152579363333421673 | 2725757152579363333421673873645531034462200526688825622849291211826510318687653008067556451291966937279183272098534867769005651209983997163894030711522828 | 8193967952837060737097958973682116264411521374803664304455145133425492399786100669703792197896656513443063800403820085807743376779719321060442603240328178 | [
[
1.405,
1.405,
-1.405
],
[
-1.405,
1.405,
1.405
],
[
11.24,
0,
11.24
]
] | [
[
0,
0,
0
],
[
1.405,
1.405,
1.405
],
[
2.81,
0,
2.81
],
[
4.215,
1.405,
4.215
],
[
7.025,
1.405,
7.025
],
[
5.62,
0,
5.62
],
[
8.43,
0,
8.43
],
[
9.835,
1.405,
9.835
]
] | [
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-913"
] | 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_1003151053531544585088378 | 10031510535315445850883780119919141412657614499716158567101252830715710490428533099551049596617987429475448683899753295685729412470083006184102209208991124 | 2025-04-16T16:23:41 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -16.191474 | [] | [] | null | null | null | null | null | 0.104358 | null | null | null | CO_2896626443910697457044101 | 2896626443910697457044101210771238228051707852663080790536988535048464758100208978985354127586223630572625936779881886562591854360923122022994566456404036 | 873232145043438661944608719936655616911697230067709009936064590601818926068309930286626784108043644634553131579677548356121441077304949481850317472353872 | [
[
2.145,
4.29,
2.145
],
[
-2.145,
4.29,
-2.145
],
[
-6.435,
0,
2.145
]
] | [
[
0,
0,
0
],
[
-4.29,
4.29,
0
],
[
-2.145,
6.435,
0
],
[
-4.29,
6.435,
2.145
],
[
0,
4.29,
0
],
[
-2.145,
2.145,
0
],
[
-2.145,
4.29,
2.145
],
[
-4.29,
2.145,
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-516"
] | 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_1003297618200679305656187 | 10032976182006793056561871798477417548531931627028284092163986569742243988835595203423400317898325920486839987133057239842189780403705942842816419367417726 | 2025-04-16T21:14:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.629253 | [] | [] | null | null | null | null | null | -0.459575 | null | null | null | CO_9928218484152894957722073 | 9928218484152894957722073764758554256155711905417634043218804510724901246956435944689748717504251598140370580967197020652287448307101875157436214631395920 | 3202204600073440281158208512752198871648548745245307927413096467686177965033767529771439855691164240405156135839114267499332317065685219510579400971420471 | [
[
0,
0,
4.409082
],
[
4.05,
2.338269,
0
],
[
-2.7,
4.676537,
0
]
] | [
[
0,
0,
0
],
[
-1.35,
2.338269,
0
],
[
0,
4.676537,
0
],
[
2.7,
3.117691,
2.204541
],
[
1.35,
5.45596,
2.204541
],
[
1.35,
2.338269,
0
],
[
1.35,
0.779423,
2.204541
],
[
0,
3.117691,
2.204541
... | [
true,
true,
true
] | Al5Fe3 | Al5Fe3 | A5B3 | [
"Al",
"Fe"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-1525"
] | 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_1003269383252966499370443 | 10032693832529664993704436684061658543639072636325638968980813360623163893450855849123798568510221185013124976623433033259384318899816586306575551408224263 | 2025-04-16T17:17:12 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -60.635595 | [] | [] | null | null | null | null | null | 1.14518 | null | null | null | CO_1242199392218787053374665 | 12421993922187870533746656641989137031006884530691377864981541324364994562674987590811264434675276915803892711447586438347962241055438552307712176399763775 | 6958553293002690493810886003248057381326099058261349007488033042972017229100189421983023811605438772175173748067870595290009354185044602909081678184828174 | [
[
0,
0,
4.392752
],
[
4.035,
2.329608,
0
],
[
-2.69,
4.659217,
0
]
] | [
[
0,
0,
0
],
[
-1.345,
2.329608,
0
],
[
0,
4.659217,
0
],
[
1.345,
5.435753,
2.196376
],
[
1.345,
2.329608,
0
],
[
1.345,
0.776536,
2.196376
],
[
2.69,
3.106144,
2.196376
],
[
0,
3.106144,
2.1... | [
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-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_1003265220446607689363899 | 10032652204466076893638990568013515637722949626448267305163874996634977365755796589832983393000178617932959259894580819420435251990522517268672860167940397 | 2025-04-16T21:23:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -55.513784 | [] | [] | null | null | null | null | null | -1.275592 | null | null | null | CO_8917058533381290275336587 | 8917058533381290275336587951145632168655221667561854522153429972623394754866245742547395344657892773864825780390177050292153788387206390477625218390324571 | 12830124000999231448008428425707146815297151980630791342865424183655033548643135958205869379113839054083718396084278113818416379991741579234409053296306457 | [
[
3.24,
0,
0
],
[
1.62,
-8.1,
4.86
],
[
0,
-3.24,
-3.24
]
] | [
[
0,
0,
0
],
[
1.62,
-8.1,
1.62
],
[
1.62,
-4.86,
-1.62
],
[
3.24,
-6.48,
0
],
[
1.62,
-1.62,
-1.62
],
[
3.24,
-3.24,
0
],
[
1.62,
-4.86,
1.62
],
[
3.24,
-6.48,
3.24
]
] | [
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-1053"
] | 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_4933969278505482354527012 | 4933969278505482354527012139946083440610390452352256008943523800611700736632400612118108262644236544844938348798927642030102227851950132888595974949835438 | 2025-04-16T20:35:09 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -25.312361 | [] | [] | null | null | null | null | null | 1.040376 | null | null | null | CO_2744607498433629529381932 | 2744607498433629529381932608204389461379467639059455139690987599163882878506016033685293546185003781122993606849243185273757592984456694356486197419897072 | 5098095583552327811591723749743807718194003663114665389734275215157274286544964004326035584857982621050378790268497724007754345626360878559729067774558757 | [
[
0,
0,
4.294772
],
[
3.945,
2.277647,
0
],
[
-2.63,
4.555294,
0
]
] | [
[
0,
0,
0
],
[
0,
4.555294,
0
],
[
0,
3.036862,
2.147386
],
[
1.315,
2.277647,
0
],
[
-1.315,
2.277647,
0
],
[
1.315,
0.759216,
2.147386
],
[
2.63,
3.036862,
2.147386
],
[
1.315,
5.314509,
2.1... | [
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-1534"
] | 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_4935621245599283626176074 | 4935621245599283626176074856683141435994036676392231603119242514582636199631955956519799153995351534911985617162653218203843551308258725458620301028173305 | 2025-04-16T17:24:18 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -33.310373 | [] | [] | null | null | null | null | null | 0.745531 | null | null | null | CO_2729812857077398682372520 | 272981285707739868237252021026410639912408003009707235964430301198190574280615978889826794811227288264944784602870662483779490582029884005507971905230126 | 1047951558210174240538370436205712571325359157956466803944836617994790492302435604413501884015910868189124731835703088761113302781759875586460953608797972 | [
[
2.5,
0,
0
],
[
-1.25,
2.165064,
0
],
[
0,
0,
16.329932
]
] | [
[
0,
0,
0
],
[
0,
0,
4.082483
],
[
0,
0,
8.164966
],
[
0,
0,
12.247449
],
[
1.25,
0.721688,
2.041241
],
[
1.25,
0.721688,
6.123724
],
[
1.25,
0.721688,
10.206207
],
[
1.25,
0.721688,
14.28869
... | [
true,
true,
true
] | Cu7Fe | Cu7Fe | A7B | [
"Cu",
"Fe"
] | [
0.875,
0.125
] | [
29,
29,
29,
29,
29,
29,
29,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-1326"
] | 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_4935055181496925935673148 | 4935055181496925935673148780954924745290430348872075411335678274796915484496190830701169872239379323739184340441880329725815856110879330393354126931188463 | 2025-04-16T17:08:25 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -15.977655 | [] | [] | null | null | null | null | null | -1.492308 | null | null | null | CO_3495166602925346462412354 | 3495166602925346462412354504823827702824235363338322800533697055679579950466608445096445186246357221603521025416182535399234057384758765430252393038632116 | 1832894758815598509622968964917428961512973475041786147214537010031507987918120629392293265659712124731820204341450798400130621102739087490156203381423342 | [
[
2.89,
0,
0
],
[
0,
0,
2.89
],
[
1.445,
-4.335,
1.445
]
] | [
[
0,
0,
0
],
[
1.445,
-1.445,
1.445
],
[
2.89,
-2.89,
2.89
]
] | [
true,
true,
true
] | AlNi2 | AlNi2 | A2B | [
"Al",
"Ni"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
28,
28
] | 3 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-641"
] | 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_4934227075623618036815043 | 4934227075623618036815043540119366270793862848812820251059166750206864309956873087038089809769927300758983755446191952362208060705008402199605621457287079 | 2025-04-16T16:09:58 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -50.647781 | [] | [] | null | null | null | null | null | 1.30572 | null | null | null | CO_3959261746194275676160825 | 3959261746194275676160825613665752798084609862130235170407747199999856885524958454650549493243402674196430103564753981074090417642432187089564810742058140 | 4430550723395026811531235279361544142146974233656521072356814743707411594541871239879173178250056054212340039169379848938336880686860691180998517009043941 | [
[
2.56,
0,
0
],
[
1.28,
6.651075,
0
],
[
0,
0,
4.180463
]
] | [
[
0,
0,
0
],
[
1.28,
0.739008,
2.090231
],
[
1.28,
2.217025,
0
],
[
2.56,
4.43405,
0
],
[
2.56,
2.956033,
2.090231
],
[
1.28,
5.173058,
2.090231
]
] | [
true,
true,
true
] | Fe2V4 | FeV2 | A2B | [
"Fe",
"V"
] | [
0.3333333333333333,
0.6666666666666666
] | [
26,
26,
23,
23,
23,
23
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"FeV-1305"
] | 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_4934883636894350052199734 | 493488363689435005219973484671978011105601808133687104586015850816128114264762493068668489065082885758953512917452926935470515746692591026313646648494942 | 2025-04-16T21:13:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -19.106344 | [] | [] | null | null | null | null | null | 0.238843 | null | null | null | CO_3028327766047363191352996 | 3028327766047363191352996104137546013508042560586459330267003068798192529649727968688253242426254025483222037436951450526403277462261057685605562732865066 | 1408648841533006002653999739868737299929851924828499905504847663788526166718435273185805666265670650460371983532928066547585747769048571218669728920553419 | [
[
2.09,
2.09,
0
],
[
-2.09,
2.09,
0
],
[
0,
2.09,
14.63
]
] | [
[
0,
0,
0
],
[
0,
2.09,
2.09
],
[
0,
2.09,
6.27
],
[
0,
4.18,
8.36
],
[
0,
4.18,
4.18
],
[
0,
2.09,
10.45
],
[
0,
4.18,
12.54
]
] | [
true,
true,
true
] | Al4Mg3 | Al4Mg3 | A4B3 | [
"Al",
"Mg"
] | [
0.5714285714285714,
0.42857142857142855
] | [
13,
13,
13,
13,
12,
12,
12
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-184"
] | 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_4934388850317298728937625 | 4934388850317298728937625084313134574361856754805607655784841072280916490720470089274720262172387692603189813055799934691492603544510927922903800138822117 | 2025-04-16T16:09:44 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -51.517913 | [] | [] | null | null | null | null | null | 0.039908 | null | null | null | CO_9429356783322950092883393 | 9429356783322950092883393430987852211859726721427951081877948405721698312334305701207207603244445115275653172562738881661827641521475647307885040863317401 | 13211368868413865511120048844843115467465035722686682898971570349173206527752241599807620203543378994858946812045546462484860864271446467802227211728611551 | [
[
1.71,
1.71,
0
],
[
-3.42,
3.42,
3.42
],
[
3.42,
-3.42,
3.42
]
] | [
[
0,
0,
0
],
[
0,
1.71,
1.71
],
[
-1.71,
1.71,
3.42
],
[
1.71,
0,
1.71
],
[
0,
0,
3.42
],
[
0,
1.71,
5.13
],
[
1.71,
-1.71,
3.42
],
[
1.71,
0,
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-440"
] | 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_4931286325796135219462675 | 4931286325796135219462675439637211604418608913396525196825362397229735315639144230124084314074714095217160994584338178846485347110524932122513264475489029 | 2025-04-16T20:56:38 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.270379 | [] | [] | null | null | null | null | null | -0.100701 | null | null | null | CO_5329835837284112545694151 | 5329835837284112545694151109351306581637031002300179794046775345505366994857517542551070107155548854712221714834333395297316290119803234235622138178464350 | 3784795149316464204651678880921343265474104282405792160875892697177731790453133358774780762997578599934537403254848813502680745315266744211433793726266902 | [
[
0,
0,
3.82
],
[
1.91,
3.82,
-1.91
],
[
-5.73,
3.82,
1.91
]
] | [
[
0,
0,
0
],
[
0,
1.91,
1.91
],
[
0,
3.82,
0
],
[
-1.91,
1.91,
3.82
],
[
-1.91,
5.73,
0
],
[
-1.91,
3.82,
1.91
],
[
-3.82,
3.82,
3.82
],
[
-3.82,
5.73,
1.91
]
] | [
true,
true,
true
] | Al5Fe3 | Al5Fe3 | A5B3 | [
"Al",
"Fe"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-288"
] | 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_4931665067842566556841827 | 4931665067842566556841827306765145197865912889404082222128306503359345481660938615595355620048335257538650532183352855634232005706406702535442462154689206 | 2025-04-16T17:13:47 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.56511 | [] | [] | null | null | null | null | null | 0.089866 | null | null | null | CO_3964127261096432554464836 | 3964127261096432554464836860669582649454147622934222109923328803323508342706088322568383101487651117816159512577590470009801510590773557054646110430338839 | 12577753945454812173669704215930084305847183297243143041411199148785954641799220839238694655464529405009003323064630965725070130036804403036220739224002374 | [
[
1.73,
3.46,
1.73
],
[
-3.46,
3.46,
0
],
[
-1.73,
-1.73,
3.46
]
] | [
[
0,
0,
0
],
[
0,
1.73,
1.73
],
[
-1.73,
0,
1.73
],
[
-1.73,
1.73,
3.46
],
[
-1.73,
1.73,
0
],
[
-1.73,
3.46,
1.73
],
[
-3.46,
1.73,
1.73
],
[
-3.46,
3.46,
3.46
]
] | [
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-393"
] | 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_4936367486248043778047677 | 4936367486248043778047677445984621814449015586491042202729865142253719501922026623853029811314767781467018613888172668822490093689253400208985404622901377 | 2025-04-16T17:19:38 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -59.941475 | [] | [] | null | null | null | null | null | 0.915809 | null | null | null | CO_7455181015512509873121320 | 7455181015512509873121320530365758792348711132647691522022702391851826260720880360838461468915985644168821117333742701684179698389298222038281297731324926 | 5682889885993450570782049832286911659333294957750492042433707163176205088454719513542839747863581436377012208903735380546027650765765535476114140466166505 | [
[
1.82,
3.64,
1.82
],
[
-3.64,
1.82,
-1.82
],
[
-1.82,
-1.82,
3.64
]
] | [
[
0,
0,
0
],
[
0,
1.82,
1.82
],
[
-1.82,
0,
1.82
],
[
-1.82,
1.82,
3.64
],
[
-1.82,
1.82,
0
],
[
-1.82,
3.64,
1.82
],
[
-3.64,
1.82,
1.82
]
] | [
true,
true,
true
] | Fe2V5 | Fe2V5 | A5B2 | [
"Fe",
"V"
] | [
0.2857142857142857,
0.7142857142857143
] | [
26,
26,
23,
23,
23,
23,
23
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"FeV-240"
] | 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_4936818355358756836608575 | 4936818355358756836608575278332789356728005124774133339939188868366475196004493078035896639656399304815009643689374140739993779367492321840944334459430804 | 2025-04-16T17:11:15 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.454322 | [] | [] | null | null | null | null | null | -1.468665 | null | null | null | CO_1310203102667432745814795 | 13102031026674327458147955962814590136165017811494487007170909781691369874914339421259585961617748188718754795355381075245759387873839294531892915346432931 | 6330257972047687410306025070671555880185902433333675834490155586914372929008178981157314337985703995230489022874432039362063227219888741357535309108946312 | [
[
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
],
[
2.87,
-1.656995,
2.343345
],
[
0,
-1.656995,
7.030036
],
[
1.435,
-4.142488,
7.030036
],
[
2.87,
-4.970986,
4.68669
],
[
1.435,
0.8... | [
true,
true,
true
] | Al6Ti2 | Al3Ti | A3B | [
"Al",
"Ti"
] | [
0.75,
0.25
] | [
13,
13,
13,
13,
13,
13,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-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_4936585720243966357396214 | 493658572024396635739621455150121625895262588041514759145283963314514300720017467087344402038254454292593650861912718277210944133781620821145296090817217 | 2025-04-16T21:43:25 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -30.148883 | [] | [] | null | null | null | null | null | 0.431528 | null | null | null | CO_3564172555255150760491529 | 3564172555255150760491529079102051009696175887111271480956046108582183674383947008897746456031962166767285272914914661212365451066360912112111109839653255 | 8374401819822341571064927117388002481120746116594167650181557832387780356991292702765211477032310863430794948173597744873565734013009015053109010139781571 | [
[
-2.74,
0,
2.74
],
[
-1.37,
-4.11,
1.37
],
[
4.11,
-1.37,
1.37
]
] | [
[
0,
0,
0
],
[
1.37,
-1.37,
1.37
],
[
-1.37,
-1.37,
1.37
],
[
0,
-2.74,
2.74
],
[
-2.74,
-2.74,
2.74
],
[
-1.37,
-4.11,
4.11
]
] | [
true,
true,
true
] | CuNi5 | CuNi5 | A5B | [
"Cu",
"Ni"
] | [
0.16666666666666666,
0.8333333333333334
] | [
29,
28,
28,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-765"
] | 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_4936544633155443753921311 | 4936544633155443753921311477296427027244631856514467350133792533979952799322515549224249787394203523362088769381703223550806354270953970303137080469164746 | 2025-04-16T18:02:06 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -44.166874 | [] | [] | null | null | null | null | null | 3.302282 | null | null | null | CO_3406504047977854472758139 | 3406504047977854472758139809833000771147844354328180165309749306889147934831459347295234497339603473546523529842740744141027336239608567747108871811736307 | 7074617793769674926830122095477495493192539670496539939224124847832419096972574028995848836135332445922781973518698870687310559994050388940216437137699971 | [
[
1.385,
1.385,
-1.385
],
[
2.77,
0,
2.77
],
[
4.155,
-6.925,
-4.155
]
] | [
[
0,
0,
0
],
[
2.77,
0,
0
],
[
4.155,
-1.385,
-1.385
],
[
4.155,
-4.155,
-1.385
],
[
1.385,
-1.385,
-1.385
],
[
2.77,
-2.77,
-2.77
],
[
4.155,
-4.155,
-4.155
],
[
5.54,
-5.54,
-2.77
]
] | [
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-986"
] | 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_4936493490869554534903566 | 4936493490869554534903566656368284515335609259746624163718991333067488458030715244677352904495082159873980555996638765140261898774288322959239846351663516 | 2025-04-16T16:50:24 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.255101 | [] | [] | null | null | null | null | null | 0.043156 | null | null | null | CO_1229763433989020585338208 | 1229763433989020585338208255487880818894105641436995097414049978108627238137757128108992712406739365681418020539477889591615160506826849078311025031687609 | 8629858030372492561945630239889681920726434377234410991540952224061414601859143729874269271015386715916289064527218384727288508618027930966588406480044748 | [
[
2.47,
0,
0
],
[
-1.235,
2.139083,
4.033493
],
[
1.235,
-6.417248,
4.033493
]
] | [
[
0,
0,
0
],
[
0,
0,
4.033493
],
[
1.235,
-2.139083,
4.033493
],
[
2.47,
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2.016747
],
[
2.47,
-4.278165,
4.033493
],
[
1.235,
0.713028,
2.016747
],
[
0,
-1.426055,
6.05024
],
[
1.235,
-3... | [
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-1400"
] | 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_4936192693071741618810483 | 493619269307174161881048337132326087199168750633966532550205337689233000981401351437597905774272321167259608838145980682851725678982040073686944101015999 | 2025-04-16T20:27:55 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -56.295418 | [] | [] | null | null | null | null | null | 0.184548 | null | null | null | CO_6431013846069086367331526 | 6431013846069086367331526048575445300644174286943353383044447786773254915339235240320930613383764070859985032801084903830067340934662458467204901965735004 | 8587621736511650970483966954212138805464494207371481218868438275851464421562662487801156322216024125821118215788891566485159965088317706260528225233492371 | [
[
1.8,
1.8,
0
],
[
-7.2,
7.2,
0
],
[
0,
0,
3.6
]
] | [
[
0,
0,
0
],
[
-1.8,
1.8,
0
],
[
0,
1.8,
1.8
],
[
-1.8,
3.6,
1.8
],
[
-3.6,
3.6,
0
],
[
-3.6,
5.4,
1.8
],
[
-5.4,
5.4,
0
],
[
-5.4,
7.2,
1.8
]
] | [
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-411"
] | 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_4937860024147180649242891 | 4937860024147180649242891288197886459999152983332775484649441144057512929149121984611371623745144828030172155109810036739226775734802390582347032054805227 | 2025-04-16T17:29:28 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.673963 | [] | [] | null | null | null | null | null | -2.594383 | null | null | null | CO_8490640513357211543624417 | 8490640513357211543624417145355677652710326205868328970772717194623525527350602452054494865391645856635831003039659406143393868069988567146128924647499110 | 8744524191923255154128442885921825011893524682485481236629442426573810209431427556165808586230720424155438430944034601091754468806799321449313829290056553 | [
[
2.91,
0,
0
],
[
0,
-2.91,
5.82
],
[
0,
-5.82,
0
]
] | [
[
0,
0,
0
],
[
1.455,
-1.455,
1.455
],
[
0,
-2.91,
0
],
[
0,
-2.91,
2.91
],
[
1.455,
-4.365,
4.365
],
[
1.455,
-4.365,
1.455
],
[
0,
-5.82,
2.91
],
[
1.455,
-7.275,
4.365
]
] | [
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-1132"
] | 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_4937635906930316092341587 | 4937635906930316092341587268678898127243899243149944861342303535983064745865833585657433949604956897460724422815675387661067036794382390329225613753224061 | 2025-04-16T21:56:50 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.701401 | [] | [] | null | null | null | null | null | -1.385034 | null | null | null | CO_7709640248131819204747745 | 7709640248131819204747745221934351821839532736202507879611510900282250666362293013165862723194632191783045325279866402072919447185311187586065333474591945 | 11365878067336187173627625877734554668621760820396571640703221638670579413805671427340982107960463324437418591838957832145972293274696282381591533030017253 | [
[
3.23,
0,
0
],
[
0,
0,
3.23
],
[
1.615,
-11.305,
1.615
]
] | [
[
0,
0,
0
],
[
1.615,
-1.615,
1.615
],
[
3.23,
-3.23,
3.23
],
[
3.23,
-6.46,
3.23
],
[
1.615,
-4.845,
1.615
],
[
1.615,
-8.075,
1.615
],
[
3.23,
-9.69,
3.23
]
] | [
true,
true,
true
] | Al4Ti3 | Al4Ti3 | A4B3 | [
"Al",
"Ti"
] | [
0.5714285714285714,
0.42857142857142855
] | [
13,
13,
13,
13,
22,
22,
22
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-801"
] | 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_4937915665612904145202834 | 4937915665612904145202834984026087959634504007725667084061114048163746547165187257400146807046362712326992852922112291894163820685339095517689883091087455 | 2025-04-16T21:13:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.063194 | [] | [] | null | null | null | null | null | 2.934878 | null | null | null | CO_8335041007009747838148357 | 8335041007009747838148357992429551762766454214327850127197306413794533936138096712672906814014032777351021033822908387405341137716952188684240145345031285 | 12469044252668453737644369643769432011596546700262184362675381449904758033950512897966679888111261592492642933407716722728951261278412469036155352657467909 | [
[
1.39,
1.39,
-1.39
],
[
4.17,
-1.39,
4.17
],
[
1.39,
-4.17,
-4.17
]
] | [
[
0,
0,
0
],
[
2.78,
0,
0
],
[
4.17,
-1.39,
1.39
],
[
2.78,
-2.78,
0
],
[
2.78,
-2.78,
-2.78
],
[
1.39,
-1.39,
-1.39
],
[
5.56,
-2.78,
0
],
[
4.17,
-4.17,
-1.39
]
] | [
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-1100"
] | 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_4939843024976583193198778 | 4939843024976583193198778279729519826986319541319763135107400887656077615064471082233599923893963845979148952207429756496378404831467815736815672856607665 | 2025-04-16T21:56:50 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -34.606119 | [] | [] | null | null | null | null | null | 0.013779 | null | null | null | CO_7600912486007622125548182 | 7600912486007622125548182637566985351720509162274779485432247506693096129797451237176037077986816293389005263288401906829235221669920565130284552052678936 | 19018182990703177014302715574447768434776082761038391714106269955754565704202938602129084067710865851878007555924881418395321552351855483541174644023059 | [
[
2.48,
0,
0
],
[
0,
4.295486,
0
],
[
0,
0,
8.099646
]
] | [
[
0,
0,
0
],
[
0,
0,
4.049823
],
[
1.24,
2.147743,
0
],
[
1.24,
0.715914,
2.024911
],
[
1.24,
0.715914,
6.074735
],
[
1.24,
2.147743,
4.049823
],
[
0,
2.863657,
2.024911
],
[
0,
2.863657,
6.07... | [
true,
true,
true
] | Cu5Ni3 | Cu5Ni3 | A5B3 | [
"Cu",
"Ni"
] | [
0.625,
0.375
] | [
29,
29,
29,
29,
29,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1545"
] | 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_4939995190977269492438950 | 4939995190977269492438950771351617563131473746943717684074649777960652385245056991754606267792540328901670899417819180784487057161521787766031230348952929 | 2025-04-16T16:06:55 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -49.331396 | [] | [] | null | null | null | null | null | 2.608844 | null | null | null | CO_7387220081866231744562282 | 7387220081866231744562282740777734319237659795905250697871761250827029821027440734591345286645910529921336728871799978963549730404298572700930344170127229 | 1736697715133744418277876801798653864692162224280980136978782010380971429575319583105498865850997144355623891780573269155573413170045700631810144653667492 | [
[
1.74,
3.48,
1.74
],
[
-1.74,
3.48,
-1.74
],
[
-5.22,
0,
1.74
]
] | [
[
0,
0,
0
],
[
-1.74,
5.22,
0
],
[
-3.48,
5.22,
1.74
],
[
-3.48,
3.48,
0
],
[
0,
3.48,
0
],
[
-1.74,
1.74,
0
],
[
-1.74,
3.48,
1.74
],
[
-3.48,
1.74,
1.74
]
] | [
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-496"
] | 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_4930636329987372307615049 | 4930636329987372307615049319466313324006616683340140539658356782853367974779993500555878405104983780391950784537586846900150341728825434421881374029995377 | 2025-04-16T20:43:06 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -23.697356 | [] | [] | null | null | null | null | null | 1.57802 | null | null | null | CO_3904205101238238301575203 | 3904205101238238301575203631189674806996029424374120548217346927492535584525383034327044622616147728107749956684832146877393837000247929366420654792592688 | 7714368073028687267126666619516027455087588401246701335098770371579495297687692523813844238620786768091954484575632858125271098892794300498479129339521272 | [
[
1.5,
1.5,
-1.5
],
[
4.5,
-1.5,
4.5
],
[
1.5,
-4.5,
-4.5
]
] | [
[
0,
0,
0
],
[
3,
0,
0
],
[
4.5,
-1.5,
1.5
],
[
6,
-3,
0
],
[
1.5,
-1.5,
-1.5
],
[
3,
-3,
0
],
[
3,
-3,
-3
],
[
4.5,
-4.5,
-1.5
]
] | [
true,
true,
true
] | Ag4Cu4 | AgCu | AB | [
"Ag",
"Cu"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
29,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1110"
] | 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_4930827069589080808213524 | 493082706958908080821352462946665041255016075791281866306904894093345931053230830793250765114715662788301031622565981715885872715840085099376544100089589 | 2025-04-16T15:14:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -28.183891 | [] | [] | null | null | null | null | null | -0.648247 | null | null | null | CO_9776655625033892228258956 | 9776655625033892228258956365578226568416958509838083191823565477658926805609858702272317149859824652566091751622982691290355660032076821508020086589963371 | 1666661199622086161894645911660620117599968845771028129361602732511747374616101098256014658092327185720224062930934975552755910460986588335802296170476660 | [
[
1.9,
1.9,
0
],
[
-3.8,
5.7,
1.9
],
[
0,
0,
3.8
]
] | [
[
0,
0,
0
],
[
0,
1.9,
1.9
],
[
-1.9,
3.8,
1.9
],
[
0,
3.8,
3.8
],
[
-1.9,
5.7,
3.8
]
] | [
true,
true,
true
] | Al3Fe2 | Al3Fe2 | A3B2 | [
"Al",
"Fe"
] | [
0.6,
0.4
] | [
13,
13,
13,
26,
26
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-39"
] | 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_4930783249986591546145501 | 4930783249986591546145501393506710707055325113887248832390619122577922858879850277511593591416547206102503293424071121785631069412318835356385612679112453 | 2025-04-16T20:04:53 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.787534 | [] | [] | null | null | null | null | null | 0.189082 | null | null | null | CO_1445094771031327299824849 | 1445094771031327299824849067015780880346807430706780805106952085723979221937489836040834910948661469136769107028806635290886986377268018783648849225382450 | 4257806586903216353866313739096732463832750948059284427349932494004380908001789061214013891191642415902933352349776862771953580381665099392343372256520324 | [
[
0,
4.260845,
0
],
[
-2.46,
0,
4.017163
],
[
2.46,
0,
4.017163
]
] | [
[
0,
0,
0
],
[
0,
0,
4.017163
],
[
0,
2.840563,
6.025745
],
[
-1.23,
2.130422,
4.017163
],
[
1.23,
2.130422,
4.017163
],
[
1.23,
0.710141,
2.008582
],
[
-1.23,
0.710141,
2.008582
],
[
0,
2.840563,... | [
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-1511"
] | 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_4930653323024717640896351 | 4930653323024717640896351769478040079397120601746343652097982708371653271010252088457358514026112104393662321322830346839627070921595183140594065490476168 | 2025-04-16T16:45:11 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.230195 | [] | [] | null | null | null | null | null | 2.296793 | null | null | null | CO_6837885851717921189593428 | 6837885851717921189593428154650438302417288709632527285513734841715176006712207942907917181772529913539742454169362894464781533189571765967391001791898270 | 3393582210379551252390696663064100900335256551649497744164677806503234020864133676471476202307088691778745339797390454552645970443883371688918334185628776 | [
[
-2.79,
0,
-2.79
],
[
1.395,
-4.185,
-1.395
],
[
-2.79,
-2.79,
2.79
]
] | [
[
0,
0,
0
],
[
-1.395,
-1.395,
-1.395
],
[
0,
-2.79,
0
],
[
-1.395,
-4.185,
-1.395
],
[
-1.395,
-1.395,
1.395
],
[
-2.79,
-2.79,
0
],
[
-1.395,
-4.185,
1.395
],
[
-2.79,
-5.58,
0
]
] | [
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-888"
] | 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_4930839065630904189178838 | 4930839065630904189178838275818202603112646884267422304616449267719260963796635685532227041914554715114301676413893079122702016484017686123329338636696334 | 2025-04-16T20:03:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.464515 | [] | [] | null | null | null | null | null | 1.7335 | null | null | null | CO_2956678389854655233348995 | 2956678389854655233348995061336180259916992254904206400573750597661860684651329456984720430772758360135037287612431873372766669897084016912201462404026238 | 9502213111340347963035493979648932944513485496357825778216852307779847519299655043042923670243229259934118793838203115558818211745589676270074725036073267 | [
[
1.52,
1.52,
-1.52
],
[
-1.52,
1.52,
1.52
],
[
12.16,
0,
12.16
]
] | [
[
0,
0,
0
],
[
1.52,
1.52,
1.52
],
[
3.04,
0,
3.04
],
[
4.56,
1.52,
4.56
],
[
7.6,
1.52,
7.6
],
[
6.08,
0,
6.08
],
[
9.12,
0,
9.12
],
[
10.64,
1.52,
10.64
]
] | [
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-913"
] | 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_4930729141262405866572624 | 4930729141262405866572624561641013324254686956247557876231141946463388330196107800851748341023459019036392588534171099165944487792804116607209014746616173 | 2025-04-16T16:49:48 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -24.040222 | [] | [] | null | null | null | null | null | -0.237002 | null | null | null | CO_6015873562894366845596454 | 6015873562894366845596454430324033638341934265975126560235150507827362650075545652523542066628272308703187110222537186165701044667881536948278321553549388 | 12195645573532784782466713537547364584659866716698399074636205259242464756657008012688709634946118200088312094954766252786567200892715092666543356993952954 | [
[
1.875,
1.875,
0
],
[
-3.75,
1.875,
1.875
],
[
1.875,
-1.875,
3.75
]
] | [
[
0,
0,
0
],
[
0,
1.875,
1.875
],
[
1.875,
0,
1.875
],
[
0,
0,
3.75
]
] | [
true,
true,
true
] | Al2Fe2 | AlFe | AB | [
"Al",
"Fe"
] | [
0.5,
0.5
] | [
13,
13,
26,
26
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-18"
] | 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_4932273612390606843641255 | 4932273612390606843641255917421005757893039437306211944954093747989557741758599155936069246121202681411760464971444968729726259327025932019965809833551765 | 2025-04-16T17:59:53 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -29.244609 | [] | [] | null | null | null | null | null | -0.001173 | null | null | null | CO_1088622507266389923187146 | 10886225072663899231871468577626102790293189869161018753116371309103168427210274552702060699525641427743968861821746242036934058117588915299918279266762785 | 10686046237698951819739878502120113874221352112842723988169901035303583556514556230003110732887166719046407351327799647494071520618401245503045916068809778 | [
[
1.755,
1.755,
0
],
[
-1.755,
1.755,
0
],
[
0,
1.755,
12.285
]
] | [
[
0,
0,
0
],
[
0,
1.755,
1.755
],
[
0,
3.51,
3.51
],
[
0,
1.755,
5.265
],
[
0,
3.51,
7.02
],
[
0,
1.755,
8.775
],
[
0,
3.51,
10.53
]
] | [
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-148"
] | 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_1004088772621592337908248 | 10040887726215923379082483403320486700707453585999856850373126296976967580054833649713706928253498333039393149617054804805840033085618623380032402012176948 | 2025-04-16T20:17:40 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -13.721216 | [] | [] | null | null | null | null | null | 0.314023 | null | null | null | CO_3173865202943471117416255 | 3173865202943471117416255728986948880823210253213026080975828693704847852983583762200716916971925063538651767395251953629350452858813148215445447852130844 | 12992828753149127183110170829409319163690892029702819220821061170310604980530072795351028356506370053409543771462556709025143511474216475313969721033231189 | [
[
5.16,
-1.72,
1.72
],
[
1.72,
1.72,
5.16
],
[
-3.44,
-3.44,
3.44
]
] | [
[
0,
0,
0
],
[
1.72,
-1.72,
1.72
],
[
-1.72,
-1.72,
1.72
],
[
0,
-3.44,
3.44
],
[
3.44,
0,
3.44
],
[
0,
0,
3.44
],
[
1.72,
-1.72,
5.16
],
[
-1.72,
-1.72,
5.16
]
] | [
true,
true,
true
] | AlMg7 | AlMg7 | A7B | [
"Al",
"Mg"
] | [
0.125,
0.875
] | [
13,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-1201"
] | 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_1004060202557373187705759 | 10040602025573731877057597563591693253100653998816923279931822452822865336532023537448199630557099632008944890983961899576064549645855360120066056567290614 | 2025-04-16T21:13:01 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -18.697409 | [] | [] | null | null | null | null | null | 1.336484 | null | null | null | CO_9812955713595352477013493 | 9812955713595352477013493333761309050241736475825601719052574109648084956667512744299625912756954939335059410207668928332652410364048427966310745230281636 | 8916214128237687316661607450893075470949099591030014233241742407821153377421386695706246190345801038454771672806804982917400107588873922317878492511407000 | [
[
2.62,
0,
0
],
[
-1.31,
2.268987,
0
],
[
0,
0,
12.835327
]
] | [
[
0,
0,
0
],
[
1.31,
0.756329,
2.139221
],
[
0,
0,
4.278442
],
[
0,
0,
8.556884
],
[
1.31,
0.756329,
6.417663
],
[
1.31,
0.756329,
10.696105
]
] | [
true,
true,
true
] | Ag2Cu4 | AgCu2 | A2B | [
"Ag",
"Cu"
] | [
0.3333333333333333,
0.6666666666666666
] | [
47,
47,
29,
29,
29,
29
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-1283"
] | 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_1004479643309331344944973 | 10044796433093313449449739632996764711523721332995719699494992768052018232520276972764452368359936386789692149378541312075530654763169617394557022500877483 | 2025-04-16T17:30:38 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -27.574302 | [] | [] | null | null | null | null | null | 0.024495 | null | null | null | CO_1311874902740973572471611 | 13118749027409735724716112528195740519017124769147671558133804679622922655068250148015445553561276390969199928036892737241510451393976388231145808985674262 | 429235544376545733916431484220980151073903800668095241826721132160063127514363319009595291819108172425467928990707173676758550097509829035365954694649138 | [
[
2.04,
2.04,
0
],
[
-4.08,
4.08,
0
],
[
-2.04,
2.04,
8.16
]
] | [
[
0,
0,
0
],
[
0,
2.04,
2.04
],
[
-2.04,
2.04,
4.08
],
[
-2.04,
4.08,
6.12
],
[
-2.04,
2.04,
0
],
[
-2.04,
4.08,
2.04
],
[
-4.08,
4.08,
4.08
],
[
-4.08,
6.12,
6.12
]
] | [
true,
true,
true
] | Al7Mg | Al7Mg | A7B | [
"Al",
"Mg"
] | [
0.875,
0.125
] | [
13,
13,
13,
13,
13,
13,
13,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-434"
] | 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_1004414687983518849337169 | 10044146879835188493371693700126205453222013542597408840136599527319360262930686927630010877469412695673471237385850651972523961435527510403025362172497302 | 2025-04-16T15:44:34 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -67.042574 | [] | [] | null | null | null | null | null | 0.514705 | null | null | null | CO_1224462125444527886419000 | 12244621254445278864190009231698881167673922643108600918951475181535031981574257256871672482908946716371764816383944599806041780970143247631089250009816382 | 8523110889337633252743869779484114611528396770109536580170174309978527940797875745125066361964178883586646902700799689903623464491633972976754217408522720 | [
[
1.775,
1.775,
0
],
[
-3.55,
3.55,
0
],
[
0,
0,
7.1
]
] | [
[
0,
0,
0
],
[
0,
1.775,
1.775
],
[
-1.775,
1.775,
3.55
],
[
0,
0,
3.55
],
[
0,
1.775,
5.325
],
[
-1.775,
3.55,
5.325
],
[
-1.775,
1.775,
0
],
[
-1.775,
3.55,
1.775
]
] | [
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-554"
] | 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_1004414386971075529098189 | 10044143869710755290981894347397253588223753466665830032026748776736584811501772598752063843677906753734826293919446912629522922777018124465588064400038147 | 2025-04-16T18:26:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -26.507501 | [] | [] | null | null | null | null | null | 0.922597 | null | null | null | CO_1266313821211146514710992 | 12663138212111465147109925817595181325591297992992987631786186233914151408600821881723864338647019512059652459107908452512975748978487728652304488216285726 | 5902521129480351569368399959601132277920709320648443193067756489073646799522406599334227980335457404370584002676751579542831486331903842617032755707593991 | [
[
0,
0,
3.66
],
[
1.83,
5.49,
0
],
[
-3.66,
3.66,
0
]
] | [
[
0,
0,
0
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[
0,
1.83,
1.83
],
[
0,
3.66,
0
],
[
0,
5.49,
1.83
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[
-1.83,
1.83,
0
],
[
-1.83,
3.66,
1.83
],
[
-1.83,
5.49,
0
],
[
-1.83,
7.32,
1.83
]
] | [
true,
true,
true
] | Ag2Cu6 | AgCu3 | A3B | [
"Ag",
"Cu"
] | [
0.25,
0.75
] | [
47,
47,
29,
29,
29,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-507"
] | 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_1004418969651898357270092 | 10044189696518983572700929644655277401058594298352951961380061409335499124486712315432673890099373990504014041713889477827751921129490920626330362071864176 | 2025-04-16T18:21:55 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -41.144491 | [] | [] | null | null | null | null | null | -3.064911 | null | null | null | CO_1008172708162140608305817 | 10081727081621406083058173603391009582795486239270255712190459421382697485689207274117374209433199360166324463127517029045313582615265273049441288333946986 | 9658939296026663333445835779025503195507598610036014009107529260375315017512934054876604061541860354721681904358441099557825704276665754309950219885933171 | [
[
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2.91,
2.91
],
[
2.91,
-2.91,
2.91
],
[
2.91,
2.91,
2.91
]
] | [
[
0,
0,
0
],
[
1.455,
-1.455,
1.455
],
[
-1.455,
1.455,
1.455
],
[
0,
0,
2.91
],
[
1.455,
1.455,
4.365
],
[
0,
2.91,
2.91
],
[
2.91,
0,
2.91
],
[
1.455,
1.455,
1.455
]
] | [
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-1260"
] | 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_1004426897859762908313175 | 10044268978597629083131752059589381977067856017683841254295731666168380387833045327530345932108034693378201151025153982020975876779932520704701193031696373 | 2025-04-17T18:37:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -37.815337 | [] | [] | null | null | null | null | null | 0.140852 | null | null | null | CO_8017796343896727484164003 | 8017796343896727484164003814315218470336863718522972022136335400082825678136223685460476668821659601438765778309111508965521777978697184854130796831814873 | 4874274511770620317956538777590813815651111647504053321533350468789289615706677096009008369045974991508452216297402866782776164536358229209403976199889977 | [
[
1.71,
1.71,
0
],
[
-1.71,
1.71,
0
],
[
0,
0,
10.26
]
] | [
[
0,
0,
0
],
[
0,
1.71,
1.71
],
[
0,
0,
3.42
],
[
0,
0,
6.84
],
[
0,
1.71,
5.13
],
[
0,
1.71,
8.55
]
] | [
true,
true,
true
] | Co4Ni2 | Co2Ni | A2B | [
"Co",
"Ni"
] | [
0.6666666666666666,
0.3333333333333333
] | [
27,
27,
27,
27,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-83"
] | 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_1004397062101465100246145 | 10043970621014651002461452566164746274252807006980340653377572107071468088732250611619369498390264056528396078007117786992359382031664308497627891837730199 | 2025-04-16T15:43:19 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -52.455604 | [] | [] | null | null | null | null | null | -2.280545 | null | null | null | CO_2402946525590486882188596 | 2402946525590486882188596252664659221578265547585404187209074629757161452461728711853771244166737508463525219111288106719406274253115191429568198672505313 | 6813531731412518664827196521308841491021047696505741934225322302557130517358374016950580468952103189834730656852814895532760716692604508297536249522259023 | [
[
0,
-3.23,
3.23
],
[
3.23,
3.23,
3.23
],
[
-3.23,
3.23,
3.23
]
] | [
[
0,
0,
0
],
[
0,
3.23,
3.23
],
[
0,
0,
3.23
],
[
-1.615,
1.615,
4.845
],
[
1.615,
1.615,
4.845
],
[
-1.615,
1.615,
1.615
],
[
1.615,
1.615,
1.615
],
[
0,
3.23,
6.46
]
] | [
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-1252"
] | 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_1004324240288687755809734 | 10043242402886877558097342085415332919374225560491065897952223583725273718605334059979706451170668333397283347553493916995979984411170743145176582206740410 | 2025-04-16T16:55:24 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -21.764417 | [] | [] | null | null | null | null | null | 0.278876 | null | null | null | CO_7952029848932386464826298 | 7952029848932386464826298757306517519698160943742092696742119209197779193281069138385709417007910032777269649592415908584335472833286785851379225014702860 | 568218146126355079532173453760620346392265800808455930945184377196315352510325540552119473094858427698964981704853282941875822450895519144204027715467927 | [
[
1.975,
3.95,
1.975
],
[
-1.975,
3.95,
-1.975
],
[
-5.925,
0,
1.975
]
] | [
[
0,
0,
0
],
[
-1.975,
5.925,
0
],
[
-3.95,
3.95,
0
],
[
-3.95,
5.925,
1.975
],
[
0,
3.95,
0
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[
-1.975,
1.975,
0
],
[
-1.975,
3.95,
1.975
],
[
-3.95,
1.975,
1.975
]
] | [
true,
true,
true
] | Ag7Cu | Ag7Cu | A7B | [
"Ag",
"Cu"
] | [
0.875,
0.125
] | [
47,
47,
47,
47,
47,
47,
47,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AgCu-436"
] | 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_1004568511221073255946582 | 10045685112210732559465829994014903054921879362098395646089855464731311026466726955343665811217839579197506463372661993548506092736831816534042514976375536 | 2025-04-16T16:56:51 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -66.806824 | [] | [] | null | null | null | null | null | 0.015859 | null | null | null | CO_1210545640443942119480875 | 12105456404439421194808755097412853865254152453147615216444334307630597901685619878349515456280199610955342772486950045673794314963362578562624144726466780 | 5164816412175626219188567367913077475758558333372623305759111331787660294777283261094915220565948287151054188944357952262883052168854730414457058927652377 | [
[
1.755,
3.51,
1.755
],
[
-3.51,
0,
3.51
],
[
0,
-3.51,
3.51
]
] | [
[
0,
0,
0
],
[
0,
1.755,
1.755
],
[
-1.755,
0,
1.755
],
[
-1.755,
1.755,
3.51
],
[
0,
-1.755,
1.755
],
[
0,
0,
3.51
],
[
-1.755,
-1.755,
3.51
],
[
-1.755,
0,
5.265
]
] | [
true,
true,
true
] | Fe6V2 | Fe3V | A3B | [
"Fe",
"V"
] | [
0.75,
0.25
] | [
26,
26,
26,
26,
26,
26,
23,
23
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"FeV-594"
] | 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_1004512503755766193942295 | 10045125037557661939422955865174563434908309391313956478708887472295598493350943173599010296429658066156947831587952602214997640022242260394800485418143969 | 2025-04-16T18:56:45 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -19.366579 | [] | [] | null | null | null | null | null | 0.669897 | null | null | null | CO_9925980441489060249337659 | 9925980441489060249337659640278602299063383606548771959462204751154781057263089088612387334324791608041522483749587790857349742742517671464489393572488380 | 7193518375138551512447348826382192681459145865292604732371025001945895519822739036441846235559304275502095774483079226806562194763447543122610545552111410 | [
[
1.74,
1.74,
0
],
[
-3.48,
3.48,
3.48
],
[
0,
-1.74,
1.74
]
] | [
[
0,
0,
0
],
[
0,
1.74,
1.74
],
[
-1.74,
1.74,
3.48
]
] | [
true,
true,
true
] | CuFe2 | CuFe2 | A2B | [
"Cu",
"Fe"
] | [
0.3333333333333333,
0.6666666666666666
] | [
29,
26,
26
] | 3 | 2 | 3 | [
1,
1,
1
] | [
"CuFe-8"
] | 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_1004579110234685798706550 | 10045791102346857987065508607323809311655589459999148012812315856072692309887041708616531340297522239137111225747547415263382980653129677932628335913701871 | 2025-04-16T21:30:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.641776 | [] | [] | null | null | null | null | null | 1.885212 | null | null | null | CO_5193366859407159931849679 | 5193366859407159931849679739937654846823254766205734425039062255423088196820089968279035737677885719139650250250507519964668773510650374396897428368875971 | 2585702237330121964184069203880314638778963302646353948613635423429487166014021543650797425628348710361026371708554839714375701237073070572627045917244923 | [
[
1.395,
1.395,
-1.395
],
[
-1.395,
1.395,
1.395
],
[
11.16,
0,
11.16
]
] | [
[
0,
0,
0
],
[
1.395,
1.395,
1.395
],
[
2.79,
0,
2.79
],
[
4.185,
1.395,
4.185
],
[
6.975,
1.395,
6.975
],
[
8.37,
0,
8.37
],
[
5.58,
0,
5.58
],
[
9.765,
1.395,
9.765
]
] | [
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-905"
] | 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_1004504759740734710237712 | 10045047597407347102377125859210913785818554283175003304443352572893016844687555981649462103925165846983590872240607551337737800359361883477746021381941434 | 2025-04-16T21:37:17 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -8.668272 | [] | [] | null | null | null | null | null | 0.268406 | null | null | null | CO_7027593257956719983466558 | 7027593257956719983466558393228373311254924544026201291572747796396243155094177179370467067167782784788649090316096030158146789980889840114562332725746141 | 1295648466538199877610899252444084001122182440389918725685881547532505004438467154703373915581320653757208057493156447930156660528189953825176730939163296 | [
[
3.3,
0,
0
],
[
0,
0,
3.3
],
[
1.65,
-4.95,
1.65
]
] | [
[
0,
0,
0
],
[
1.65,
-1.65,
1.65
],
[
3.3,
-3.3,
3.3
]
] | [
true,
true,
true
] | Al2Mg | Al2Mg | A2B | [
"Al",
"Mg"
] | [
0.6666666666666666,
0.3333333333333333
] | [
13,
13,
12
] | 3 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-638"
] | 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_1004580809815367313648661 | 10045808098153673136486615636936877434137707674559061534433915076794382492535555585472102693006557227204603846574544666183302847395643887657734187975235010 | 2025-04-16T16:31:33 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -44.00319 | [] | [] | null | null | null | null | null | 3.465966 | null | null | null | CO_1055925588933678545086904 | 10559255889336785450869042657234188662235837322929720682753319401162896007180075554946418078270141608766118235409188767903465222127851050141976126138922181 | 7126389249803476470875835832273799908323209790349617633595262908569621282803102858184418410147147727881182004905179177875491625496627140409769297085990621 | [
[
-2.77,
0,
2.77
],
[
0,
-2.77,
-2.77
],
[
2.77,
-5.54,
2.77
]
] | [
[
0,
0,
0
],
[
-1.385,
-4.155,
1.385
],
[
0,
-5.54,
2.77
],
[
0,
-2.77,
2.77
],
[
-1.385,
-1.385,
1.385
],
[
1.385,
-6.925,
1.385
],
[
0,
-2.77,
0
],
[
1.385,
-4.155,
1.385
]
] | [
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-951"
] | 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_1004785495984564328256407 | 10047854959845643282564070422340015745450311516711996764030450000009966060403290947280379565406197445193225149100072626343346557852633196854817054810739330 | 2025-04-16T18:24:08 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -20.553846 | [] | [] | null | null | null | null | null | 0.263172 | null | null | null | CO_1124790032824635841704160 | 11247900328246358417041600979626010015552958549833817184408801758317312622141221681281670070484095538602446632975255706933642011443527974176723152600292336 | 12511412596411756345289681141501385183911310531746629681589730269859373744450823200450586452416120692972973010243473552290060358663923293027238284687365988 | [
[
2.105,
2.105,
0
],
[
-4.21,
2.105,
2.105
],
[
4.21,
-4.21,
8.42
]
] | [
[
0,
0,
0
],
[
0,
2.105,
2.105
],
[
2.105,
0,
2.105
],
[
2.105,
-2.105,
4.21
],
[
0,
0,
4.21
],
[
2.105,
0,
6.315
],
[
4.21,
-2.105,
6.315
],
[
2.105,
-2.105,
8.42
]
] | [
true,
true,
true
] | Al4Mg4 | AlMg | AB | [
"Al",
"Mg"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
12,
12,
12,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-318"
] | 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_1004768287634115950981447 | 10047682876341159509814473336669881299108017121648029434258059543916470257566280961597372495417666043901738147499710456146468674947728551355972942634450405 | 2025-04-16T16:09:52 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -46.143161 | [] | [] | null | null | null | null | null | 1.141597 | null | null | null | CO_9738136214206638472868305 | 9738136214206638472868305520565792386905423278671652885206172450739691934473400670561948302283253492141148313859821572618008382765053819384884371285834517 | 5752437185072340341528960682713211132881241137907450830728398203502478141749590022609772986697555186079170883966835627681220652138212860836794189706847239 | [
[
2.72,
0,
0
],
[
-1.36,
-1.36,
4.08
],
[
1.36,
-6.8,
-1.36
]
] | [
[
0,
0,
0
],
[
1.36,
-1.36,
1.36
],
[
1.36,
-4.08,
1.36
],
[
0,
-2.72,
2.72
],
[
2.72,
-2.72,
0
],
[
0,
-5.44,
2.72
],
[
2.72,
-5.44,
0
],
[
1.36,
-6.8,
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-1012"
] | 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_1004738282599632974771876 | 10047382825996329747718766187637172197032111893846349924497680097088233489274148194951150377524971644120073447121318968587110009273657083093615785175818519 | 2025-04-16T17:32:02 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -32.952405 | [] | [] | null | null | null | null | null | -0.010866 | null | null | null | CO_2942341546233310564882702 | 2942341546233310564882702461438596872013397541062305451223239514428599048002730003978407052682375281289310159966676982905585661605188380641734209232813750 | 5302705947326383499912624697407884185995084141531275450257303976118718444515468167206598203610763651967560729260835435934802705683181561230262192936710566 | [
[
0,
4.312806,
0
],
[
-2.49,
0,
4.066153
],
[
2.49,
0,
4.066153
]
] | [
[
0,
0,
0
],
[
0,
0,
4.066153
],
[
-1.245,
2.156403,
4.066153
],
[
1.245,
2.156403,
4.066153
],
[
1.245,
0.718801,
2.033076
],
[
0,
2.875204,
6.09923
],
[
-1.245,
0.718801,
2.033076
],
[
0,
2.8752... | [
true,
true,
true
] | Cu6Ni2 | Cu3Ni | A3B | [
"Cu",
"Ni"
] | [
0.75,
0.25
] | [
29,
29,
29,
29,
29,
29,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-1495"
] | 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_1004618740430459010397987 | 10046187404304590103979878938734572752845371650458372113881355654899648114085174431116836881797853676882778314707206011875038547289572001894062737760680362 | 2025-04-16T20:38:41 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -42.746709 | [] | [] | null | null | null | null | null | 0.422969 | null | null | null | CO_1222573151199924507833682 | 12225731511999245078336820780503910265523370421225806356709459168314896440299136215150924935645457551816931246641271011059035724821057917732896197331795359 | 7360951908696622765926438885730122449240056972979058137792089863027598404124383152704472992146385078450161642775742911719643519001214847470072113661669427 | [
[
1.515,
1.515,
-1.515
],
[
3.03,
0,
3.03
],
[
4.545,
-7.575,
-4.545
]
] | [
[
0,
0,
0
],
[
3.03,
0,
0
],
[
1.515,
-1.515,
-1.515
],
[
3.03,
-3.03,
-3.03
],
[
4.545,
-4.545,
-4.545
],
[
4.545,
-1.515,
-1.515
],
[
4.545,
-4.545,
-1.515
],
[
6.06,
-6.06,
-3.03
]
] | [
true,
true,
true
] | Al5Fe3 | Al5Fe3 | A5B3 | [
"Al",
"Fe"
] | [
0.625,
0.375
] | [
13,
13,
13,
13,
13,
26,
26,
26
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlFe-938"
] | 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_1004888364315114960380133 | 1004888364315114960380133078534480313130516499973379321093288241227447039057807552860539271153876373302539618383793017162448940341109756554354014923293195 | 2025-04-16T21:17:22 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -49.013581 | [] | [] | null | null | null | null | null | -1.309616 | null | null | null | CO_1221150228807314807390024 | 12211502288073148073900249396662776850247534761119185176754974694525741329681571781631656827146171524029059504210657565489501863440033897372153515348072792 | 339047125278333375485070211129679334709701719970310406751845722149671629895194866869683153599688298470469653044148571557368031714359795609814159080765324 | [
[
0,
0,
3.53
],
[
1.765,
5.295,
0
],
[
-3.53,
3.53,
0
]
] | [
[
0,
0,
0
],
[
0,
1.765,
1.765
],
[
0,
3.53,
0
],
[
0,
5.295,
1.765
],
[
-1.765,
1.765,
0
],
[
-1.765,
3.53,
1.765
],
[
-1.765,
5.295,
0
],
[
-1.765,
7.06,
1.765
]
] | [
true,
true,
true
] | NbNi7 | NbNi7 | A7B | [
"Nb",
"Ni"
] | [
0.125,
0.875
] | [
41,
28,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-522"
] | 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_1004968321309678496560249 | 10049683213096784965602491136195972418818319455900120509774947759892168859732537718743864613818287912916537448950959994393058165415607553796469632675252940 | 2025-04-16T21:52:07 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -40.520366 | [] | [] | null | null | null | null | null | 0.438754 | null | null | null | CO_9887451618564583815163022 | 9887451618564583815163022683122286439136915086391734903161736426698642092536386032243777771728278246002103108826453984533264729056379645414684705139401034 | 7779518551591046434911360022953828482848068398374342505609631028561830956159997000006254981855717969313499509889112231658652513805946987121381623821281410 | [
[
0,
0,
3.88
],
[
1.94,
3.88,
-1.94
],
[
-3.88,
1.94,
1.94
]
] | [
[
0,
0,
0
],
[
0,
1.94,
1.94
],
[
0,
3.88,
0
],
[
-1.94,
1.94,
3.88
],
[
-1.94,
3.88,
1.94
]
] | [
true,
true,
true
] | Nb3Ni2 | Nb3Ni2 | A3B2 | [
"Nb",
"Ni"
] | [
0.6,
0.4
] | [
41,
41,
41,
28,
28
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"NbNi-55"
] | 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_1004949604252255794963254 | 10049496042522557949632548479335727373561096896478061258149881740389686583826552725445303924531711272184973382700117808763942548695243962065694348638376230 | 2025-04-16T22:03:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -22.468121 | [] | [] | null | null | null | null | null | 0.60949 | null | null | null | CO_1093610530508497563996772 | 10936105305084975639967721129501625543633274553288888047325194838459740981621759191559346214862389047759931190977364734054720007793390222120990436739821884 | 3454289960095157475691177448697331075957282012794005855600818605601162260033461755064741840609946129797351444676407458676474323108035757176797842105903188 | [
[
-3.31,
0,
-3.31
],
[
1.655,
-4.965,
-1.655
],
[
-3.31,
-3.31,
3.31
]
] | [
[
0,
0,
0
],
[
-1.655,
-1.655,
-1.655
],
[
0,
-3.31,
0
],
[
-1.655,
-4.965,
-1.655
],
[
-1.655,
-1.655,
1.655
],
[
-3.31,
-3.31,
0
],
[
-1.655,
-4.965,
1.655
],
[
-3.31,
-6.62,
0
]
] | [
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-904"
] | 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_1004963552221906815816781 | 10049635522219068158167812131072743527306897830698869416294676960171259494699974098239425878762890560926931716129359777435979884635194432825323818846922771 | 2025-04-16T21:43:16 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -42.131238 | [] | [] | null | null | null | null | null | 1.201413 | null | null | null | CO_8566084700268872435996369 | 8566084700268872435996369615164054840532528996779947315000662762448347165693293037703069634926112984424764916536233389471638035570889393515729718614129990 | 950199580302663748483438219132264656042578406071535140432988900151087263622744152075172117620530085632333388687733141471263572610403552151234145073538195 | [
[
2.72,
0,
0
],
[
-1.36,
-1.36,
4.08
],
[
0,
-5.44,
-2.72
]
] | [
[
0,
0,
0
],
[
1.36,
-1.36,
1.36
],
[
0,
-2.72,
0
],
[
1.36,
-4.08,
1.36
],
[
0,
-2.72,
2.72
],
[
1.36,
-4.08,
-1.36
],
[
0,
-5.44,
0
]
] | [
true,
true,
true
] | Co4Ni3 | Co4Ni3 | A4B3 | [
"Co",
"Ni"
] | [
0.5714285714285714,
0.42857142857142855
] | [
27,
27,
27,
27,
28,
28,
28
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"CoNi-814"
] | 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_1005086528225638021572272 | 10050865282256380215722723252113123000398728901072810655313359125694637378688435601976322167384781521337767637903923135069886315261754845242210367696504361 | 2025-04-16T18:46:05 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -31.35627 | [] | [] | null | null | null | null | null | -0.83546 | null | null | null | CO_1226121720617926051369699 | 12261217206179260513696997994429014988178972745930627880688879659908471037624119131197374253039449346458594670582867156026585288169029534395836607167733828 | 4162174659232378184038349831540358706045861692133938566562565753240182678683515299794339003482877005954492723483407406852701661817121645863260985447135988 | [
[
2.03,
2.03,
0
],
[
-2.03,
2.03,
0
],
[
0,
0,
12.18
]
] | [
[
0,
0,
0
],
[
0,
2.03,
2.03
],
[
0,
0,
4.06
],
[
0,
2.03,
6.09
],
[
0,
0,
8.12
],
[
0,
2.03,
10.15
]
] | [
true,
true,
true
] | Al4Ti2 | Al2Ti | A2B | [
"Al",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
13,
13,
13,
13,
22,
22
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-73"
] | 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_1005089335709441752506059 | 10050893357094417525060594711477837055615520680979378806843086209856380659268241839567155747587225712753727776400174403011690824820369838121480157037024594 | 2025-04-17T17:45:49 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -43.731001 | [] | [] | null | null | null | null | null | 0.705048 | null | null | null | CO_7069248795729934475762941 | 7069248795729934475762941598723912719680412756507272137899361074105920159657965272926736725184604978683048805134004403107101655392179573314971843199600954 | 2081511642447616935856562677418055958136066977731507428281403989943542745670954011182794420835186761498905670081112295007336507210230362554543229615252335 | [
[
-2.73,
0,
2.73
],
[
0,
-5.46,
0
],
[
4.095,
-1.365,
1.365
]
] | [
[
0,
0,
0
],
[
1.365,
-1.365,
1.365
],
[
-1.365,
-1.365,
1.365
],
[
0,
-2.73,
2.73
],
[
0,
-2.73,
0
],
[
1.365,
-4.095,
1.365
],
[
-1.365,
-4.095,
1.365
],
[
0,
-5.46,
2.73
]
] | [
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-1062"
] | 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_1005075565536512902648974 | 10050755655365129026489742970500298317535617458720199404632752902707792130796463465941944536659809710373429541479245372807877420384280924117027315056154429 | 2025-04-16T16:26:57 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -21.426542 | [] | [] | null | null | null | null | null | -1.564733 | null | null | null | CO_4817188772793380938762005 | 4817188772793380938762005459059405890728129178208369986549412039441797706849678332712237569687049964481124245901416630334924682734653632364942083966157636 | 1335019461725357020525784550577696722651968584434439890415065238395219789807246860541523854720623244466657507022197134699467283449143195633628814352797628 | [
[
1.795,
1.795,
0
],
[
-3.59,
1.795,
1.795
],
[
1.795,
-1.795,
3.59
]
] | [
[
0,
0,
0
],
[
0,
1.795,
1.795
],
[
1.795,
0,
1.795
],
[
0,
0,
3.59
]
] | [
true,
true,
true
] | AlNi3 | AlNi3 | A3B | [
"Al",
"Ni"
] | [
0.25,
0.75
] | [
13,
28,
28,
28
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"AlNi-23"
] | 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_1005093864809106910608870 | 10050938648091069106088701590823837940807195072542308261330593770591286732421980310880024579793196326502011911887693617153382983008018523086408152231703423 | 2025-04-16T17:48:35 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -7.407655 | [] | [] | null | null | null | null | null | 0.057192 | null | null | null | CO_8509890279461931790214221 | 8509890279461931790214221605952110583359488589284135057965260304985303880391647579660860268006943585093529990236850987595536628113941234129104709324478263 | 7978196385327258970679028639446886600882639888898713504621421801684502110452903115606035641077156061141856262431588689214241842185897247207602647800485868 | [
[
2.86,
0,
0
],
[
-1.43,
2.476833,
0
],
[
0,
0,
4.670361
]
] | [
[
0,
0,
0
],
[
1.43,
0.825611,
2.33518
]
] | [
true,
true,
true
] | Al2 | Al | A | [
"Al"
] | [
1
] | [
13,
13
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"AlNi-1263",
"AlTi-1263",
"AlMg-1263",
"AlFe-1263"
] | 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_1005080864325811051999536 | 10050808643258110519995363469638955869106324440178405643506509345309659764687518438023113499835933537658389908851791597026058552527953352301773900704088476 | 2025-04-16T18:27:49 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -35.388769 | [] | [] | null | null | null | null | null | -1.135536 | null | null | null | CO_7480009424268406360285055 | 7480009424268406360285055544219686383061415473889611758983110595448818056218932265721827088851509051888399013532062365983616819323681779187028558608338097 | 5366658203204024748896524679341999914301204711390655050582958143187429208319973057279688219065238777713568472980644824134852402674918475115247816373346915 | [
[
2.03,
2.03,
0
],
[
-4.06,
2.03,
-2.03
],
[
-2.03,
2.03,
8.12
]
] | [
[
0,
0,
0
],
[
0,
2.03,
2.03
],
[
-2.03,
2.03,
4.06
],
[
-2.03,
4.06,
6.09
],
[
-2.03,
4.06,
2.03
],
[
-2.03,
2.03,
0
],
[
-4.06,
4.06,
4.06
]
] | [
true,
true,
true
] | Al5Ti2 | Al5Ti2 | A5B2 | [
"Al",
"Ti"
] | [
0.7142857142857143,
0.2857142857142857
] | [
13,
13,
13,
13,
13,
22,
22
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"AlTi-153"
] | 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_1005184351854095575335249 | 1005184351854095575335249502637080373450703635282268835502872053442755601184639395707920063037849469127539385977980751871282975016371292264467018846758887 | 2025-04-16T16:01:29 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.293717 | [] | [] | null | null | null | null | null | 0.00454 | null | null | null | CO_7298491201321867798562043 | 729849120132186779856204319741348979713949836167027521726523142104844488962421962688939300420261916770235063046405416850498527234917456001738030878575697 | 12610594877190914252967804977174407090773494340317920757361320583362584886893715445000378733037551046360736120058467292713996765724594550998344635470412289 | [
[
1.745,
3.49,
1.745
],
[
-3.49,
0,
3.49
],
[
0,
-3.49,
3.49
]
] | [
[
0,
0,
0
],
[
0,
1.745,
1.745
],
[
0,
-1.745,
1.745
],
[
-1.745,
-1.745,
3.49
],
[
-1.745,
0,
1.745
],
[
-1.745,
1.745,
3.49
],
[
0,
0,
3.49
],
[
-1.745,
0,
5.235
]
] | [
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-603"
] | 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_1005216179036236279328217 | 10052161790362362793282175127341802172896244644777854435499976462646932372208245639830781105217793083450508533406418972056195639968136131337600552024462040 | 2025-04-16T16:07:38 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -39.437009 | [] | [] | null | null | null | null | null | 3.561063 | null | null | null | CO_6745522779911660210516346 | 6745522779911660210516346713217713286736302488294318659771637023208158159738143871002052552595305962296777358885603089652275521783073318559163436922810104 | 1421986535852109241200912811936722465847419348214286715990156031656977517382984582702584636515240784088060386304821095974530271771090371498548137947131619 | [
[
2.78,
0,
0
],
[
0,
0,
2.78
],
[
0,
-11.12,
0
]
] | [
[
0,
0,
0
],
[
1.39,
-1.39,
1.39
],
[
1.39,
-4.17,
1.39
],
[
0,
-5.56,
0
],
[
0,
-8.34,
0
],
[
0,
-2.78,
0
],
[
1.39,
-6.95,
1.39
],
[
1.39,
-9.73,
1.39
]
] | [
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-971"
] | 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_1005272691050085734086305 | 10052726910500857340863054784048860407166665396272227294147568753470636142743305657444303299059942104525721559074378413878779849563044513490087784873257157 | 2025-04-16T17:54:52 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -26.903993 | [] | [] | null | null | null | null | null | 0.3197 | null | null | null | CO_9625874382348244928122132 | 9625874382348244928122132805838071787404811425234341546022012189430438031180145546487544326558776792708150478516207708291014647176459403345214397814548842 | 12506670523906520548588677568331241717304690728918068901552047357099691163349891844339985283205487480038504322668999338170665734878515731009581549629303258 | [
[
-2.77,
0,
2.77
],
[
-2.77,
0,
-2.77
],
[
-1.385,
-4.155,
1.385
]
] | [
[
0,
0,
0
],
[
-4.155,
-1.385,
1.385
],
[
-2.77,
-2.77,
2.77
],
[
-2.77,
0,
0
],
[
-1.385,
-1.385,
1.385
],
[
-2.77,
-2.77,
0
]
] | [
true,
true,
true
] | Cu3Ni3 | CuNi | AB | [
"Cu",
"Ni"
] | [
0.5,
0.5
] | [
29,
29,
29,
28,
28,
28
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"CuNi-727"
] | 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_1005335482674980615011627 | 10053354826749806150116275669524778710175438622791712301790368195990330617209067823831861146321043784126349058911570275173278250768240279552761732685778082 | 2025-04-17T18:37:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -26.91061 | [] | [] | null | null | null | null | null | 0.688187 | null | null | null | CO_1980747405509895930048058 | 1980747405509895930048058889169901485107499708915061944996135136103531385573756023166095138589584493797654161318937850063271005881467447082502057789433497 | 9239029587452104719586761152011519596121989110824791577250590266855977233580886069153905481867711711857136454459650985882306326352983662599474611736399512 | [
[
-3.24,
0,
3.24
],
[
0,
-6.48,
0
],
[
4.86,
-1.62,
1.62
]
] | [
[
0,
0,
0
],
[
1.62,
-1.62,
1.62
],
[
-1.62,
-1.62,
1.62
],
[
0,
-3.24,
3.24
],
[
0,
-3.24,
0
],
[
1.62,
-4.86,
1.62
],
[
-1.62,
-4.86,
1.62
],
[
0,
-6.48,
3.24
]
] | [
true,
true,
true
] | Al7Mg | Al7Mg | A7B | [
"Al",
"Mg"
] | [
0.875,
0.125
] | [
13,
13,
13,
13,
13,
13,
13,
12
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"AlMg-878"
] | 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_1005366965434941423842420 | 10053669654349414238424209564918163460398283175285346219910222971509463132606745639724355084137284160377204233465238360736293034167542916967545734889050265 | 2025-04-17T18:37:27 | DS_lifzo8zpa76m_0 | 1 | VASP | DFT-PBE | -36.586196 | [] | [] | null | null | null | null | null | -1.794692 | null | null | null | CO_5712452637932138085541702 | 5712452637932138085541702159103491901358864977545857836116797034918798035039642355648486609488434928411372689419940192520871704341777817654820013752998595 | 9798833436053382109332926900331913049034805731741022119831091118311195606068538512951283148090803541771154275340665858675983803852848913187898632900771409 | [
[
3.03,
0,
0
],
[
0,
3.03,
3.03
],
[
0,
-6.06,
6.06
]
] | [
[
0,
0,
0
],
[
1.515,
-1.515,
1.515
],
[
0,
-3.03,
3.03
],
[
1.515,
1.515,
1.515
],
[
1.515,
-1.515,
4.545
],
[
1.515,
-4.545,
4.545
],
[
0,
0,
3.03
],
[
0,
-3.03,
6.06
]
] | [
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-1208"
] | 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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