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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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14
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PO_3532291981393811566616196 | 3532291981393811566616196769860914113018979223532477116624654229646035593173985734287790320224069328610486651488934988304874280696748329199084304318192113 | 2025-04-16T15:18:43 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.741047 | [
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[
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... | [
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true,
true
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3,
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3,
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3
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PO_3544351437628449393979572 | 3544351437628449393979572637395783934560044626082263862806825356275571884776844547281584912962448478115076068694686483298058266888217749987334576969814146 | 2025-04-16T20:21:52 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -112.592379 | [
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[
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[
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... | [
true,
true,
true
] | Ag8Al8Au8V8 | AgAlAuV | ABCD | [
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"V"
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13,
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13,
13,
13,
13
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1,
1
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PO_3546895454153198692805461 | 3546895454153198692805461679104977267139142850834543314006826592441785296295886724398331624834720321878474578410823421826627161291243659345802490496076086 | 2025-04-16T15:43:59 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -138.936973 | [
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[
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[
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[
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3.0... | [
true,
true,
true
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"P",
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0.09375,
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0.0625,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
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49,
15,
15,
23,
78,
78,
30,
22,
22,
13,
17,
17,
3,
29,
24
] | 32 | 20 | 3 | [
1,
1,
1
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[
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... | [] | null | null | null | null | null | null | 1.580876 | 0.936847 | null | CO_1090146910135517044291104 | 10901469101355170442911041476261530685901341761842713390904315536654377874717399004750524048291874803223660929451390178649216915586256965014031435700511723 | 12292505472270721687847305034444216806790171051342037622946911898767288944011952478816733053479228846795522756047394724877169959202701901171216339451729198 | [
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[
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true,
true,
true
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"Na",
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0.125,
0.125,
0.25,
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0.125,
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11,
26,
26,
24,
25,
56,
16
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_val_2240"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_3558622745665187328049099 | 355862274566518732804909924191532542023827082164981424725940810879426298527807124312453807165258485959095668760572722592954020829337521177275191952060571 | 2025-04-16T16:07:30 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -171.982532 | [
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[
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[
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2.464... | [
true,
true,
true
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0.25
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45,
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50,
50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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-0.206... | [] | null | null | null | null | null | null | 2.327521 | 1.052808 | null | CO_8605529975481517657313635 | 8605529975481517657313635377821200973076720649186311097542922499366067782811169859807276410439104781757452939474165832487756593461637103528105891146974957 | 6885562081224995451531655478125729156817815921726874935892418483157579919240744016041525621829261244597888795043991245003068218301894041885545984801499 | [
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[
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5... | [
true,
true,
true
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"In",
"K",
"Ni",
"P",
"Rh",
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0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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49,
79,
56,
50,
45,
28,
15,
19
] | 8 | 8 | 3 | [
1,
1,
1
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[
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1
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PO_4053079198126783372159572 | 405307919812678337215957258919730948300373742351779523969420834907579351002271020871170993516125627711013606118393919232596357952398801692250016637469951 | 2025-04-16T17:45:47 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -129.07652 | [
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[
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true,
true
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78,
14
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[
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0.5441... | [] | null | null | null | null | null | null | 10.009437 | 2.509202 | null | CO_5650388633122898427411927 | 5650388633122898427411927721692790277780504657105195930934112763091594487981714125798229663816837854402141842050591149287731654339445163326319265430282286 | 7222441938477990732668526912904305833573726307066110335726053481621427983860743659466892281194466442746154366965275845817951881137716643477297571277401882 | [
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[
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true,
true
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0.25,
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77,
77,
77,
77,
77,
77,
77
] | 32 | 4 | 3 | [
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1
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PO_4081411935800105829118145 | 4081411935800105829118145733679393539508625360638633363535640956850085649270433842385881229568192805628980385175852882116916614818435816993116000082912953 | 2025-04-17T17:35:57 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -133.157946 | [
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[
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[
0.82984558,
0.06876... | [] | null | null | null | null | null | null | 3.778312 | 0.935976 | null | CO_1156518240908372032101637 | 11565182409083720321016370806258479943270351880994715731582301618460535872514613826434095330708314607347749225676173578182641506896912222718671240111223627 | 4424089420124461397104117540951356464665409958281911283305738876659305907822928268738436909938373653547848690297488319638801750540652461338968197492381352 | [
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[
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true,
true
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77,
82,
27,
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17,
21,
21,
47,
79
] | 32 | 22 | 3 | [
1,
1,
1
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[
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[
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0.94... | [] | null | null | null | null | null | null | 11.906476 | 6.411595 | null | CO_9465004510147851045629603 | 9465004510147851045629603770126087119233374396728365373632610868653299799340571224780361939830851083248446335157045698588063374332981688566089051556486344 | 786669073885249981289893415691716384839047907103008577611243400521521638834875343862745501368161048411271208409007975818475504317454960508114941193994988 | [
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[
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1.1... | [
true,
true,
true
] | CClCo3CrFInMgNi2PPbPd2Pt | CClCo3CrFInMgNi2PPbPd2Pt | A3B2C2DEFGHIJKL | [
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49,
46,
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82,
15,
17,
24,
78
] | 16 | 12 | 3 | [
1,
1,
1
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[
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0.6240463... | [] | null | null | null | null | null | null | 3.20418 | 1.493202 | null | CO_1223149213120684017866514 | 1223149213120684017866514021919555936327455774091514593673097441391703660811152955086596272707286002751566954471324294447648646907373991340480042685153774 | 9188280395849586239743682890947020503826722454045903669629909100713390073505911500972824296821556858015789686971289172547760031011113667603519109105687300 | [
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[
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... | [
true,
true,
true
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0.5
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | 3 | [
1,
1,
1
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[
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[
1.32291794,
-1.46500... | [] | null | null | null | null | null | null | 11.478517 | 3.132825 | null | CO_5159616635516258513608151 | 5159616635516258513608151222856603172860260814031906536303045013914548611509982139740465772054080848157902138426600061913083854807121595021726107923888837 | 5994757147395340859212714526047996682550277766195993112397711632485719745653632347446925617695564461095250200909927213389245192236862402523943120662923339 | [
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[
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true,
true
] | C6Al4Cl2Co2F2In2Ni2O2Pb2Pt2Ru2S2V2 | Al2C3ClCoFInNiOPbPtRuSV | A3B2CDEFGHIJKLM | [
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"F",
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"Ni",
"O",
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49,
49,
78,
78,
28,
28,
9,
9,
44,
44,
82,
82,
16,
16
] | 32 | 13 | 3 | [
1,
1,
1
] | [
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[
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[
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PO_4123254846668892705847461 | 4123254846668892705847461575539341594154164979553801264676528052311392421226678573362023612925510484346433641136787448073476377809330261522437520110752325 | 2025-04-16T20:34:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -67.808209 | [
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[
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[
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[
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[
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true
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[
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[
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true,
true
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1,
1
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[
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true,
true
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26
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1,
1
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[
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[
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true,
true
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77
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0.65720... | [] | null | null | null | null | null | null | 7.850274 | 3.372394 | null | CO_9838121702074615578728089 | 9838121702074615578728089160747381679503318909502003776835707582552657913657272372179831245105352224531384964250165713240332136995562000794309872168575179 | 257431749170048527917177295709791747365981040215893784760307026353838132781774374947291387629906189495796191652043336073910398372812727317148104925540533 | [
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[
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8.... | [
true,
true,
true
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11,
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82,
46,
50
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1,
1,
1
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PO_4195757326337862945800347 | 4195757326337862945800347036168582331657296891116638943963227261510061782568182988840690974568041713602374805065114175818621792800072101907445266608010032 | 2025-04-16T18:29:13 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -146.151123 | [
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[
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[
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8.0219397... | [] | null | null | null | null | null | null | 16.214367 | 5.072411 | null | CO_5949043762645866133695453 | 5949043762645866133695453365187403584677439314063342976648577324865676254890929107119103217870545978939714612336316146163356229864141581195995277665660003 | 10450656784611818670135148474534486313865295242280971415610084500257721280624897870002340896078952527405655946650964792143652082167502031519627089083196076 | [
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[
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4.15179072
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[
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... | [
true,
true,
true
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"N",
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0.5,
0.5
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7,
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16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_4200623003743666909581928 | 4200623003743666909581928410716040832961094872244694937100696386096790061333973945987680572390980158824744808629400890067892699057987029339331326968507009 | 2025-04-16T16:07:26 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -41.405901 | [
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[
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[
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[
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0.318... | [] | null | null | null | null | null | null | 5.83306 | 1.947704 | null | CO_3482418925099856818579743 | 3482418925099856818579743032227279494995618495806748803425799680032418723097522834993707609338220139469817947936882630782544736540989980718663979935744168 | 10487132525308281415035920855142908990081718873820636039163525550253111461637342462568321518784076432966668857762528478968461664346539821742554590374513421 | [
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[
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... | [
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9,
9,
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9,
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9,
9,
9
] | 32 | 1 | 3 | [
1,
1,
1
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PO_4206217607933488511600254 | 4206217607933488511600254765705575079463620865559421572742399510009103198333139828096754051081313290702282162942666919284744570653414170352847341620339863 | 2025-04-16T18:01:58 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -159.611532 | [
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[
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-3.231152... | [] | null | null | null | null | null | null | 8.356004 | 2.730301 | null | CO_7376509645003887746166003 | 7376509645003887746166003271784497268690698268475543986833757514466426085457691079597197531256131402737901918023071037597930470741998334661131374124395782 | 2128666168446172258534071823319406477176674176125774984766725083534671130993609494372840961919901374693614652515760485669770295273413203169806192416115077 | [
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[
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2.... | [
true,
true,
true
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0.5,
0.5
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79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 3 | [
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1,
1
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PO_4210872340379566312377761 | 421087234037956631237776113342233449322628152396135622475553853696366363193604832853032849676910239470540917292341180110763295297711201447164400970249705 | 2025-04-16T21:51:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -87.176609 | [
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[
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[
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0.30569126,
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[
2.00217632,
3.93571... | [] | null | null | null | null | null | null | 5.01413 | 1.986776 | null | CO_1088798943228128685451659 | 1088798943228128685451659614726321010079995264021148849495057815305335555362136849998807535718317129816051641272207277337529980530803431226375499219556478 | 13154071019645390429863150976981342534253266602821679203283252100839828555648289796807307980635238972627875853947855956198158091121940200928188670550911129 | [
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[
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7,
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[
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7
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[
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[
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[
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0.87312421,
4.07932749
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[
2.46285648,
6.73629677,
... | [
true,
true,
true
] | AlAuCoFe2IrMn2MoORhRuSc3Zn | AlAuCoFe2IrMn2MoORhRuSc3Zn | A3B2C2DEFGHIJKL | [
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"Au",
"Co",
"Fe",
"Ir",
"Mn",
"Mo",
"O",
"Rh",
"Ru",
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] | [
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0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.1875,
0.0625
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44,
21,
21,
21,
25,
25,
26,
26,
45,
13,
42,
77,
8,
30,
27
] | 16 | 12 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4209114566179678294070669 | 4209114566179678294070669030525353112978222531280745681238260048807045542181112783965714120189765946960953572499524578574251292409911285652908994647060521 | 2025-04-16T18:16:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -152.773604 | [
[
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0.18365055,
0.40973656
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[
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1.56878106
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[
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[
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[
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[
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1.0094... | [] | null | null | null | null | null | null | 6.331743 | 1.965905 | null | CO_1139953065240490684409313 | 11399530652404906844093137671629184338247398831125394076600667374236652667718678804020428107350265800738650166038981570978743991243020180339422767438107102 | 2513507022056931294007556873104033355797769140312511217099002268501817790382854412340802303869610700414694339987211051123742115779661826068051169043314212 | [
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[
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[
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] | [
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[
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[
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[
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[
4.98671254,
4.61511345,
4.39001895
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[
4.98864775,
7.36232323,
... | [
true,
true,
true
] | HAgAlCaCl4CrCu2IrMo2NNaNiO4P4PbPd2Sc2SiTi | AgAlCaCl4CrCu2HIrMo2NNaNiO4P4PbPd2Sc2SiTi | A4B4C4D2E2F2G2HIJKLMNOPQRS | [
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"Cu",
"H",
"Ir",
"Mo",
"N",
"Na",
"Ni",
"O",
"P",
"Pb",
"Pd",
"Sc",
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0.0625,
0.03125,
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0.0625,
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0.03125,
0.03125,
0.125,
0.125,
0.03125,
0.0625,
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15,
15,
15,
22,
28,
42,
42,
7,
20,
77,
14,
82,
24,
13,
11
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_459"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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0.52320871
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[
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[
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[
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0.186... | [] | null | null | null | null | null | null | 6.287668 | 1.694132 | null | CO_6966896858277546568675752 | 6966896858277546568675752599212220095757799609452944150946113738916592124464388873265604282330937843615574607641876699458164886640443999544727495940256849 | 13213367980530053526663774610267642066019849364372057847220108844371291533391564981217365178939216376411349913573280617694498953246890107956997584253323726 | [
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[
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[
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[
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[
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0.104621,
2.80043306
],
[
3.69638588,
2.84231332,
2.7... | [
true,
true,
true
] | Mn16Zn16 | MnZn | AB | [
"Mn",
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] | [
0.5,
0.5
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30,
30,
30,
30,
30,
30,
30,
30,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2283"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4229155713742772473978381 | 4229155713742772473978381350857616049515921858851046533328640936640016556869686458879530504897618734177782379714807066937409646120082472496307033561636023 | 2025-04-17T18:37:27 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -18.634772 | [
[
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[
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[
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[
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true,
true
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56,
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77
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1,
1
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[
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77
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1
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1
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[
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[
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true,
true
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13,
30
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1,
1,
1
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[
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[
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true
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[
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"Au",
"Cl",
"Co",
"N",
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"Pb",
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79,
16,
47,
28,
13
] | 16 | 13 | 3 | [
1,
1,
1
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[
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true,
true
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20,
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21,
21,
21,
21,
13,
27
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1,
1,
1
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[
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true,
true
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3,
3,
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3,
3,
3
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1
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PO_4294858247163025073601762 | 4294858247163025073601762658024778054140475457025237580075215238359677485516167425675092528821370502144513118876446388566990080368040775738108186211764137 | 2025-04-16T18:41:35 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -22.482259 | [
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[
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2.8991... | [] | null | null | null | null | null | null | 9.026507 | 3.042951 | null | CO_4263745816506706760837471 | 4263745816506706760837471437010568086253474129479840107364016843789773403596699389098852165149122895596115851971098815449925654585139625719848114803804446 | 1180627050711050524007633323751124112570731573105167038015614953273824765863901099013793395994173376311011452994627780546027645133163506474723200707922087 | [
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3.... | [
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true,
true
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47,
14,
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23,
30,
26,
44
] | 8 | 8 | 3 | [
1,
1,
1
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PO_4296385996103065066116363 | 4296385996103065066116363281841830591430616524523940508733781771034998354502622136106103378666737845128150622299458179106464971319474781777026019674189591 | 2025-04-16T18:48:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -108.749799 | [
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[
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[
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true,
true
] | Cl2Co2Cu2In4K4Mg4Mn2Na2Pt4Rh2Ti2V2 | ClCoCuIn2K2Mg2MnNaPt2RhTiV | A2B2C2D2EFGHIJKL | [
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"Mg",
"Mn",
"Na",
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23,
23
] | 32 | 12 | 3 | [
1,
1,
1
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PO_4300703502026538481532143 | 4300703502026538481532143076259322953448161594584992436953860991832633616843746677886487708649311289049667983620211984323529145792536118425407959200371757 | 2025-04-16T21:52:07 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -78.154866 | [
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[
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2.31279... | [] | null | null | null | null | null | null | 3.796442 | 1.945901 | null | CO_1100772709621994204305388 | 11007727096219942043053884349713422393180943587866144900381138249704490645232451558676123106478438656063952049083628867950147584890657620852008319523163881 | 6176265814602091698498769753991239820182659432499912987634338189221834394263975784095223290920969420458119256483937095534177021588354894902441392936859880 | [
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[
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2... | [
true,
true,
true
] | Al16Ca16 | AlCa | AB | [
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13,
13,
13
] | 32 | 2 | 3 | [
1,
1,
1
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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[
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1.5763245... | [] | null | null | null | null | null | null | 5.191744 | 2.16339 | null | CO_7031058911235757737708936 | 7031058911235757737708936726378314808094008892441905857576460322643293627113607365775308940959250145458190077461006846915572506342623362327640095386548427 | 4172387433438276436332685773043727422718884150063201097251349216609327783079344146795183722149869659577189254284615760513041250924948411378651242265104655 | [
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[
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7.... | [
true,
true,
true
] | Co16Fe8In8 | Co2FeIn | A2BC | [
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49,
49,
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49,
49
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"hme21_val_1099"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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true
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[
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[
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true,
true
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44,
77,
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78,
56,
26,
17,
82
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1,
1
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[
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[
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true
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6
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[
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[
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5.... | [
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true,
true
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82,
82
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1
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PO_4327182696320829014263425 | 4327182696320829014263425270319023419902630778302720123308892784619730218076812686722952472784839519311095954773870888870727515047663189498477434596139138 | 2025-04-16T18:44:03 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -109.714771 | [
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[
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[
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1.45450655,... | [] | null | null | null | null | null | null | 6.491203 | 2.348472 | null | CO_7117428056897956206363400 | 7117428056897956206363400223129336347871701789932967090760939483000498099302872104875005971136995000023696703735261404464910716022340541219586812349818464 | 3756224845833153140527174949056529019397875944836528795558923340274238337920897893613648412000498759518664857816688786576404937589390289546642826677589261 | [
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[
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3.... | [
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true,
true
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49,
49
] | 32 | 12 | 3 | [
1,
1,
1
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PO_4333171409104911003592943 | 433317140910491100359294338711136159923177495494062365353561131130347962186002703983312731156350802128429194228085237756735180994435154500394876506293369 | 2025-04-16T18:26:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -138.115179 | [
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[
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[
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3.69779773,... | [] | null | null | null | null | null | null | 10.280762 | 3.034634 | null | CO_1042560264229901160192323 | 10425602642299011601923238154950643379785024409355445174636961022090375783216970236205762935366340768376708894239574012317776756031880910697716723055508045 | 10163503485495235801805493788375797218913959519249134739801351175581964461035474363639374740531089103315818282454186036012204417651344384019996900714432172 | [
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[
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[
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true,
true
] | C2H2AgAlAuCa3ClFLiMn4NaO2P2Pb2PdRhSScSi2TiV | AgAlAuC2Ca3ClFH2LiMn4NaO2P2Pb2PdRhSScSi2TiV | A4B3C2D2E2F2G2H2IJKLMNOPQRSTU | [
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46,
8,
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47,
3,
17,
79,
16
] | 32 | 21 | 3 | [
1,
1,
1
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[
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[
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[
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[
3.3820695,
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... | [
true,
true,
true
] | Co8Mg8Ni8S8 | CoMgNiS | ABCD | [
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0.25,
0.25,
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28
] | 32 | 4 | 3 | [
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1
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PO_4339448576433752425910979 | 4339448576433752425910979741428056185472794437942971902139597209910854811527659528695430524801161507756967959778892754817361113557943700807613693064338019 | 2025-04-16T15:43:48 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.593983 | [
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[
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[
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2.57... | [] | null | null | null | null | null | null | 5.831224 | 2.202036 | null | CO_8288893844997520801738679 | 8288893844997520801738679022552470972914745563084697142305345856222187844407705886058483578553053983884424341084727398632604176924081933697101750089879409 | 6899274062358610448743649307956136084666526348759235296433887712536830582568190613059521758202089004724209258963802649154172868086941849668925818982153135 | [
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[
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true,
true
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PO_4349542267834664231295759 | 4349542267834664231295759609616230539212414837586440711670283844174708097010400033582221325913635318320041299940681367205603377459275703461234758735964127 | 2025-04-16T21:51:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -147.438019 | [
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[
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[
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true,
true
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79,
17,
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44,
42,
14,
24,
21
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1
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PO_4362443532555238422885070 | 4362443532555238422885070379842426247673096488670122154019995000420285571887883093001126253149910733005704078561569745984119288153895485355532535856630428 | 2025-04-16T21:28:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -160.646096 | [
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[
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true
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8
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PO_4390098397661862868431496 | 4390098397661862868431496158598271697703890709171236707552094743981701262776859819649443218326135314780277527967922123333188376024788915969843004861404705 | 2025-04-16T20:03:29 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -155.194213 | [
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[
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[
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[
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... | [
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true,
true
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22,
22,
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22,
22
] | 32 | 4 | 3 | [
1,
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1
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PO_4400569371006225864904469 | 4400569371006225864904469578021497862417343025399665986503056381613775840618296596162096112846061796353492061222348414774603954520937736676008222663596824 | 2025-04-16T21:38:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -117.846036 | [
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[
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[
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0.6182... | [] | null | null | null | null | null | null | 5.831412 | 2.906125 | null | CO_1323594743005527792068632 | 1323594743005527792068632437899506405558891854575230062376264491306657648574471131131623507048960119271723329638372726117278589195267911660539164232247975 | 11645483267682863456041068090767571739725298887857288176701124248920379581308779989916048965875758223225328366708367875982735769675477586509421896130355017 | [
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[
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7... | [
true,
true,
true
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56,
77,
78,
42,
15,
23,
23,
27,
16,
11
] | 32 | 24 | 3 | [
1,
1,
1
] | [
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PO_4406248070859770680229429 | 4406248070859770680229429705099652311253645073273011067635321775368759946675232657260445005638922261023401753587873647913883248534655252698698370379023059 | 2025-04-16T20:04:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -76.762506 | [
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[
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[
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[
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[
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7.07781712,
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[
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3.5927731,
... | [
true,
true,
true
] | H28Pb4 | H7Pb | A7B | [
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0.875,
0.125
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1,
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82,
82,
82,
82
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_4393343085464039916070921 | 4393343085464039916070921666665975320635730681418953209592289884256150426149846987466094205797952959490212385598627613542441338857146199131536446355255771 | 2025-04-16T18:46:47 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -181.221893 | [
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[
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[
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1.0128841
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[
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-1.351295... | [] | null | null | null | null | null | null | 5.35867 | 1.922352 | null | CO_8936319241693130675845883 | 8936319241693130675845883375434488393809915976037189217190007898158680162025496512841407382143124643835800624192252861975784676167977812573681474195173099 | 681136698794154085944626921310483892273142482568641514197185240086420410160032352456806018195155044567997578699535242343050011821087314003215883831386935 | [
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[
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[
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[
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3.61577656,
4.85992672
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[
1.17900605,
0.29445768,
... | [
true,
true,
true
] | H2Al2Co2Ir4N2Ni2O2P2Pb2Ru6Sn2Ti4 | AlCoHIr2NNiOPPbRu3SnTi2 | A3B2C2DEFGHIJKL | [
"Al",
"Co",
"H",
"Ir",
"N",
"Ni",
"O",
"P",
"Pb",
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0.0625,
0.0625,
0.1875,
0.0625,
0.125
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77,
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22,
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22,
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50,
50,
13,
13,
8,
8,
28,
28,
7,
7,
82,
82,
27,
27,
15,
15,
1,
1
] | 32 | 12 | 3 | [
1,
1,
1
] | [
"hme21_val_350"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4395523379321785143813623 | 4395523379321785143813623672736227213241541187621706732054126932673662903821701912234656890411031389206974214722060287703080405923226140051759614907742012 | 2025-04-16T21:29:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -96.819608 | [
[
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0.35254685
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[
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0.69800064,
0.12757865
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[
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[
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[
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0.30428997,
-3.29655639
],
[
-0.95328172,
-0.45583... | [] | null | null | null | null | null | null | 5.397027 | 1.679039 | null | CO_5597124011211550850426419 | 5597124011211550850426419690117236679226855550396906781930502429550966082186158422442777463792486393223189737109542226527763179179686988325827315034456205 | 4110152944204458355863804421268452521165336036958421901057909344941017360036957557287954612101136162366244373147826921609782206425615796126248913794976192 | [
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[
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[
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[
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[
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[
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[
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3.57799895
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[
3.37189908,
8.32041769,
... | [
true,
true,
true
] | H4Co4Mg4Mn4Ni4Pb4Rh4Zn4 | CoHMgMnNiPbRhZn | ABCDEFGH | [
"Co",
"H",
"Mg",
"Mn",
"Ni",
"Pb",
"Rh",
"Zn"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
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0.125
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45,
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30,
30,
1,
1,
1,
1,
27,
27,
27,
27,
12,
12,
12,
12,
82,
82,
82,
82
] | 32 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_1945"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4399444075184883340768183 | 4399444075184883340768183238626519868803024000867937193155216279896653862746091983280622880951780671770568938392683806127157692938356747526631499933369733 | 2025-04-16T16:08:23 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -25.50258 | [
[
-0.61115582,
1.25691536,
-0.05189586
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[
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[
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[
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],
[
1.21848716,
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-2.10190671
],
[
-0.08993781,
0.652... | [] | null | null | null | null | null | null | 4.045003 | 1.933902 | null | CO_1158974293775570645901515 | 11589742937755706459015159612843951863388457347456413330500289966016146418701458878844907785362046531463612044319616561529882858465059161278632607651570266 | 2729907519048308815851911617750155612276830136440880075296885199947499607075303302541151249338341754852674998966188756745543095945871070376582502976615049 | [
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[
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[
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8.8
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] | [
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[
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[
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[
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[
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0.68529798
],
[
5.3313385,
1.81864038,
... | [
true,
true,
true
] | Ba4Ni28 | BaNi7 | A7B | [
"Ba",
"Ni"
] | [
0.125,
0.875
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
56,
56,
56,
56
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2373"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4418213947840478958144243 | 4418213947840478958144243602943819124806125818091320770305898458683608245635663070684710650940993551004618138892697697027258424307284433703835735472522091 | 2025-04-16T17:26:50 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -24.066345 | [
[
0.26376485,
0.13777917,
0.70383124
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[
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[
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[
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[
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-1.18615083,
2.35848362
],
[
-0.49960537,
0.768588... | [] | null | null | null | null | null | null | 3.954932 | 1.248447 | null | CO_1077160086765126569913907 | 10771600867651265699139071514389735273547914684563780224488737503708951742077255255816961740042703458581687136732409860574035179983948357062440636808515420 | 8782423560665569447179983804588505061973919506448811210007046642300623392372498473344297738354227330878697852352796131606749321773831213455119279262035709 | [
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[
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7,
0
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[
0,
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7
]
] | [
[
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[
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[
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[
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[
2.69817282,
0.91729533,
6.94548512
],
[
4.99230452,
1.42951872,
... | [
true,
true,
true
] | H8Zn8 | HZn | AB | [
"H",
"Zn"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1879"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4424309880062460474343291 | 4424309880062460474343291069099636705493980953242972317153051133595552213821140542966339861660107495484415290872264269052055103646448197824582606676887309 | 2025-04-16T22:04:30 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.1536 | [
[
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-1.76605207
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[
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0.35921893
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[
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[
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],
[
0.64420845,
0.95995324,
0.04569135
],
[
1.03124489,
0.9902... | [] | null | null | null | null | null | null | 2.942223 | 1.487653 | null | CO_1282155156842668045311817 | 12821551568426680453118176140703074080664967373283941269197212201836469735465123876334587427655984177765606539146063201470077056885835899069145242220236541 | 5717788771505942256320083739925004555451964716200582449525605608557270997165723826565564014843453441344808902921326513106484358226849852951245648126389098 | [
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0
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[
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0
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[
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17.6
]
] | [
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[
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[
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[
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[
8.79433034,
5.19350586,
1.30327261
],
[
6.87703394,
1.71585286,
... | [
true,
true,
true
] | Cr8Ni8Pd8Rh8 | CrNiPdRh | ABCD | [
"Cr",
"Ni",
"Pd",
"Rh"
] | [
0.25,
0.25,
0.25,
0.25
] | [
45,
45,
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45,
45,
45,
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24,
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24,
24,
28,
28,
28,
28,
28,
28,
28,
28,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_589"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4422798643671868210342002 | 4422798643671868210342002337505695614705412803510499726596947566158255853658906186205041689137692347730868350247629163745600820282553108060269373305699210 | 2025-04-16T20:04:32 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -112.432904 | [
[
2.13560378,
-0.06720094,
1.94897015
],
[
-0.39832259,
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[
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[
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],
[
0.31640219,
0.16861736,
-1.38789569
],
[
-1.97338275,
-1.3561... | [] | null | null | null | null | null | null | 13.102445 | 3.501875 | null | CO_4367278075286041663570144 | 4367278075286041663570144808995006035980848748996899932846991046749915655342339918406687916815247270258674383150951662973352883583594817338613805687970712 | 12902887123809892759571328423165850551781400094747057536145236401436208586851474787906275770335354655091212050833860328974466251550930955741040468751949008 | [
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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],
[
0.93622311,
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1.38116678
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[
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[
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6.56095114
],
[
5.76553956,
3.48157832,
0.85570874
],
[
3.17485018,
1.96355597,
... | [
true,
true,
true
] | Ba16F16 | BaF | AB | [
"Ba",
"F"
] | [
0.5,
0.5
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1867"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4423044622150023765456133 | 442304462215002376545613301007920629190947316568554871922840126298724001078212417739614468929532065592590428260064821629672240281688872888685502727467794 | 2025-04-16T18:08:49 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -97.083991 | [
[
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-0.07851435,
0.10021709
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[
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0.77341638,
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[
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[
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],
[
1.13735246,
1.05700699,
0.18379342
],
[
-1.9760932,
0.50888... | [] | null | null | null | null | null | null | 7.932111 | 2.122535 | null | CO_5757750401119444263966124 | 5757750401119444263966124060512659230002797385104571240348106824529969087676856412343045896723726166743169940702417153535860865147496698209693221502906727 | 1229333648633205774276386081661722284916100519538065777015988417999685460042856698904193212074609364670884924933366151965397585393422311099307986106027177 | [
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
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6.67475134
],
[
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7.43846726
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[
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[
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7.29578291
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[
1.93072836,
2.16519486,
0.10631623
],
[
8.37751297,
1.89810474,
... | [
true,
true,
true
] | H4Co4Mg4Mn4Ni4Pb4Rh4Zn4 | CoHMgMnNiPbRhZn | ABCDEFGH | [
"Co",
"H",
"Mg",
"Mn",
"Ni",
"Pb",
"Rh",
"Zn"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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30,
30,
30,
30,
1,
1,
1,
1,
27,
27,
27,
27,
12,
12,
12,
12,
82,
82,
82,
82
] | 32 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_1943"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4426484699458035033331263 | 4426484699458035033331263669733836162789170701049340036736417930913289192796771075672650428453392936936425943593177998531858262358260369711879515198880120 | 2025-04-16T21:43:16 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -91.996199 | [
[
0.5026334,
-0.27416315,
0.17336295
],
[
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0.92790917
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[
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[
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-1.43371521
],
[
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-0.3720611,
-0.5785884
],
[
1.29033455,
0.2573106,... | [] | null | null | null | null | null | null | 7.540195 | 2.637391 | null | CO_7949339015325394906647532 | 7949339015325394906647532149316176264746119619768841573170621100994492470731811663409773458123502506304381298856971499020099702741955057766355868699634985 | 12727602469160713944340828786882304843226907845204570201375979602172599036309718136219802721652441178724308012271089721281333449777526216030835046145802405 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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2.39190406
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[
4.71742779,
0.113091,
2.59218476
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[
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5.50542379,
7.34853337
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[
5.22858767,
4.17798436,
3.99642874
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[
8.68789337,
6.24630354,
5.12365058
],
[
4.75189202,
7.74568925,
... | [
true,
true,
true
] | F8Mg8Ni8S8 | FMgNiS | ABCD | [
"F",
"Mg",
"Ni",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_964"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4414139929313129333317167 | 4414139929313129333317167633177708419704918353616563989741247842480585905462056482253609375226112620956314120620155970950602642626803883393955865759455210 | 2025-04-16T21:29:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -204.391507 | [
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[
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[
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[
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... | [
true,
true,
true
] | Cr8Ir8Sc8Si8 | CrIrScSi | ABCD | [
"Cr",
"Ir",
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"Si"
] | [
0.25,
0.25,
0.25,
0.25
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21,
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24,
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77,
77,
77,
77,
77,
77,
77,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_4414101478933289582307944 | 4414101478933289582307944735327831151707238117979714040868677597192380241193803538908602380450005444872917677421084259224109062369489571522510531232915410 | 2025-04-16T21:29:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -179.694384 | [
[
-0.4465817,
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1.05368432
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[
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[
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[
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0.42205002
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[
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0.37891432,
0.1926284
],
[
0.62339288,
-1.2849323... | [] | null | null | null | null | null | null | 5.007012 | 2.170779 | null | CO_9795399858645116714298627 | 9795399858645116714298627751121082254999614010571176526586357082358210009385355236029301722326340802690070325851718184378152506826663712557765240069549783 | 11402321322724226135502515677757436832321290207802850484886115262271049457445805598510764209698762732787786021662777024528693860098713316524756083567878641 | [
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[
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[
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[
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[
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5.78785152
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[
6.74403514,
3.22415271,
6... | [
true,
true,
true
] | H8Cr8O8Ti8 | CrHOTi | ABCD | [
"Cr",
"H",
"O",
"Ti"
] | [
0.25,
0.25,
0.25,
0.25
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8,
8,
8,
8,
8,
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8,
1,
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1,
1,
1,
1,
1,
1,
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4421268275199420922291420 | 4421268275199420922291420340618816082325158546116243438753568477625610468705479756378604044668962157300713191043634084653453031580070828156720407366186291 | 2025-04-16T21:09:01 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -179.701309 | [
[
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[
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[
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[
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1.03494507
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[
0.0415695,
2.21754549,
1.26296253
],
[
-0.37101072,
0.30565961... | [] | null | null | null | null | null | null | 5.423661 | 1.97597 | null | CO_7603389915513860920124376 | 7603389915513860920124376151552610110884456240041461728374672427928830905750593270432365229524293576473515338673322677024703105846423952133105257946077450 | 7386369512343039033299020040327604004218491928895321225197634404327247465940574681082818065064376444303063908580212324275840737195611622022477428368999410 | [
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[
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[
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[
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3.6103643
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[
0.80254698,
6.33250966,
... | [
true,
true,
true
] | Cr16P16 | CrP | AB | [
"Cr",
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0.5,
0.5
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24,
24,
24,
24,
24,
24,
24,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4426457171325376245088884 | 4426457171325376245088884402965148922353015949893957574429150263995832725355381197102620879526665586237638989233925474813390337421193882279367499069727909 | 2025-04-16T16:28:45 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -115.105263 | [
[
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0.43602871
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[
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[
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[
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[
0.4071782,
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-0.33449746
],
[
-1.60251462,
-0.14... | [] | null | null | null | null | null | null | 4.386723 | 2.043241 | null | CO_5057605514383913801443399 | 5057605514383913801443399205125615494185339900404221517990485702942179976068371159552645723173294920621294173116054787539726110371191812656188890252562660 | 2085654971851383345698606712850658825563579980936963147002624673709073010215333666500771599078019454832879136371406589769381753822958274983325638670707200 | [
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[
0,
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[
0,
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8.4
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] | [
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[
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3.74907372
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[
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[
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[
6.84769596,
1.56575017,
6.955042
],
[
5.80254234,
2.5192398,
0.69... | [
true,
true,
true
] | H4Ag2Al2AuBaCa2Cl2Co3CrK2MoOPbPdRhRuSc2SiSnZn2 | Ag2Al2AuBaCa2Cl2Co3CrH4K2MoOPbPdRhRuSc2SiSnZn2 | A4B3C2D2E2F2G2H2I2JKLMNOPQRST | [
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"Ba",
"Ca",
"Cl",
"Co",
"Cr",
"H",
"K",
"Mo",
"O",
"Pb",
"Pd",
"Rh",
"Ru",
"Sc",
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0.0625,
0.0625,
0.09375,
0.03125,
0.125,
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0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.0625
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50,
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1,
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20,
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17,
17,
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21,
45,
56,
8,
19,
19,
42,
79,
44,
46,
82,
13,
13,
24,
47,
47,
30,
30
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_740"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4428720411801833923133359 | 4428720411801833923133359511486907817412260496251208017501665146035756690884444380403830379120370148536755290558489133974967859773227601843911438073963011 | 2025-04-16T21:43:16 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -157.181935 | [
[
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-1.26197635
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[
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4.34962147,
3.26008193
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[
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[
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[
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-2.5006912
],
[
-0.12677456,
-0.... | [] | null | null | null | null | null | null | 7.643891 | 2.716915 | null | CO_8696161258668195822181397 | 869616125866819582218139795241578315647940518214229479212024663756276181450142109992979936551115372351607729496981091122241619039078594700694679018694540 | 8081375155299734127520828015693311354541240603824750456062296329130415215758338695328074485058819403814166019343270566225666023793085132657047754945786289 | [
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[
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13.04
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] | [
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[
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[
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[
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[
1.60627085,
5.36648408,
8.98520796
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[
4.96186461,
3.58137145,
2... | [
true,
true,
true
] | Fe10O20 | FeO2 | A2B | [
"Fe",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2035"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4425396153247297455309317 | 4425396153247297455309317018235191064494297019200370516486744180912564468147737095843050996234150123710112256401938966105912040948715284601895714231047897 | 2025-04-16T21:38:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -130.061824 | [
[
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1.81453335
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[
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0.36255274,
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[
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[
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[
0.95288508,
0.8365336,
0.86910337
],
[
-1.10462654,
-1.3070... | [] | null | null | null | null | null | null | 6.943579 | 2.560275 | null | CO_4463744564372721356353565 | 4463744564372721356353565382920309715593712550746644539387893073334250376175712623152743313985205089908136787974067138341507601469699088500364141547724930 | 11265219028976929196934241708360719536350085945176702863849359341906421757375150389390196225251434044903959348450044208168644327299233500157898876752889604 | [
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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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[
3.72656302,
1.08567096,
8.03260454
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[
0.58220554,
7.53828574,
5... | [
true,
true,
true
] | AuCa2ClCoFe2In2Ir2KLi3Ni2O2PdPt2RhScSiSn2Ti2V2Zn | AuCa2ClCoFe2In2Ir2KLi3Ni2O2PdPt2RhScSiSn2Ti2V2Zn | A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST | [
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"Cl",
"Co",
"Fe",
"In",
"Ir",
"K",
"Li",
"Ni",
"O",
"Pd",
"Pt",
"Rh",
"Sc",
"Si",
"Sn",
"Ti",
"V",
"Zn"
] | [
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0.0625,
0.0625,
0.0625,
0.03125,
0.09375,
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0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
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49,
49,
79,
46,
8,
8,
50,
50,
19,
77,
77,
27,
78,
78,
17
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_1062"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4818628739655143998866563 | 4818628739655143998866563832816365514257385873821383039758419218376619124463180423373214904447847758449433321201831331710194530093054923184488963356388766 | 2025-04-16T21:52:07 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -154.023432 | [
[
1.61182997,
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0.16665192
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[
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0.25466723
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[
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[
1.60871753,
1.87670199,
2.6076895
],
[
-0.88400626,
0.54013467... | [] | null | null | null | null | null | null | 3.992733 | 1.412 | null | CO_9149235444109117135469900 | 9149235444109117135469900727639006777065656476378366252515178324217784825429624745644164626413342149281498853165031504692136943662946879139708846627203363 | 5128589061611648349196062665259614809512432165555301983071514477590514517259494395131500582994037889663632690109502443056198730675113624659701922831799352 | [
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[
0,
8.8,
0
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[
0,
0,
17.6
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] | [
[
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[
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6.28209199,
1.54910976
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[
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3.47150408
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[
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4.48533325
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[
5.8861821,
4.44774158,
8.17753376
],
[
4.30022903,
8.57556586,
... | [
true,
true,
true
] | C2AgAuClCo2F4InK2Mn2MoNiOPd3RhRuS2ScTi3VZn | AgAuC2ClCo2F4InK2Mn2MoNiOPd3RhRuS2ScTi3VZn | A4B3C3D2E2F2G2H2IJKLMNOPQRST | [
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"C",
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"Co",
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47
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PO_4816918966491223847516642 | 4816918966491223847516642313012156850478922862955009168822632605146022349853834572539708154369374642436689369810612546673305042020815777899169289963479514 | 2025-04-16T17:08:55 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.2905 | [
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[
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[
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0.0378... | [] | null | null | null | null | null | null | 7.605421 | 3.213178 | null | CO_1224083937264489574676157 | 12240839372644895746761570705719352097688813919446186427909204741344528491791580046083080055743522352404377717389785652958387267004975068426200216779018826 | 7716484766205613080208005884297568593033742502669954286209325217085932290785677775148719294635609377406864986530176133369039833501424863068277350131177001 | [
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[
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[
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... | [
true,
true,
true
] | CHAl2Au3BaCl3CoIn2LiMg2MnNi2O2PPdRh3RuSc2TiZn | Al2Au3BaCCl3CoHIn2LiMg2MnNi2O2PPdRh3RuSc2TiZn | A3B3C3D2E2F2G2H2I2JKLMNOPQRST | [
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"In",
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79,
79,
79,
46,
56,
15,
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3
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PO_4832313822065574540508435 | 4832313822065574540508435418328867387722049883424623428195320082202570822003441414643593744036081155212103925945309474722125799258814970994178835572001113 | 2025-04-16T21:51:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.197548 | [
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[
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[
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0.6857... | [] | null | null | null | null | null | null | 9.778123 | 2.925656 | null | CO_9820825477457749720507066 | 9820825477457749720507066318293525951380973221835881834154999719539889696665959469662765557028808650082408085712923376065876621553037974274485945352656601 | 8614051101516351295654133229062622801908546602340273069571590017214750014263937449300740565469092221598545878846543444792084579011891565426382937131261995 | [
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[
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true,
true
] | CHAuBaCa2ClCo2CrInLi2MnNi2OPPb2PdRhSSiSnTiV5Zn | AuBaCCa2ClCo2CrHInLi2MnNi2OPPb2PdRhSSiSnTiV5Zn | A5B2C2D2E2F2GHIJKLMNOPQRSTUVW | [
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30
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PO_4836983080592354918330122 | 4836983080592354918330122880573070560922245855601788285648879478220781177071764504898448365863427516435796070861953082171836006117699267887023128918406851 | 2025-04-16T19:03:50 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -104.985356 | [
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[
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[
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[
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[
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[
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[
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... | [
true,
true,
true
] | C2Al2AuCaCu2F2In2IrKLiMoNi4PdPtSSn3Ti2Zn4 | Al2AuC2CaCu2F2In2IrKLiMoNi4PdPtSSn3Ti2Zn4 | A4B4C3D2E2F2G2H2I2JKLMNOPQR | [
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3,
42,
6,
6,
20,
9,
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49,
49,
19
] | 32 | 18 | 3 | [
1,
1,
1
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PO_4829447284280747069627034 | 4829447284280747069627034404563831135511511694096246501172605811624817068969596054344462041242878080636417014431758047390960382447191114387229507235929894 | 2025-04-16T16:08:27 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -111.041049 | [
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[
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[
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0.37... | [] | null | null | null | null | null | null | 3.940792 | 1.980816 | null | CO_6454041979555989995397525 | 6454041979555989995397525115823916810956064920319863813308395019972118185126609834346746282238845967244985610051250758308179190192557437104388783247228220 | 11431934157222186791727968560334307123169201290397533898408359923957703199489081522239861976382699490053547532144614774509625435739796455051488296798485366 | [
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[
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[
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[
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6.35641063
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[
3.18828726,
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... | [
true,
true,
true
] | K8Mg8Pt8Ti8 | KMgPtTi | ABCD | [
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0.25,
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0.25
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22,
22,
22,
22,
22,
22,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 4 | 3 | [
1,
1,
1
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"hme21_val_1501"
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PO_4814662376364013543705251 | 4814662376364013543705251106490192868693864151222987038435966901864353326611015783549863290684991577371685297234225900148495766446601394162560345917239693 | 2025-04-16T16:54:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -164.129294 | [
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[
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[
-0.07035564,
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] | [
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[
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[
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5.71670537,
... | [
true,
true,
true
] | Cl4F4Mg4Mo4Ru4Sc4Ti4V4 | ClFMgMoRuScTiV | ABCDEFGH | [
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"F",
"Mg",
"Mo",
"Ru",
"Sc",
"Ti",
"V"
] | [
0.125,
0.125,
0.125,
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17,
17,
12,
12,
12,
12,
23,
23,
23,
23,
9,
9,
9,
9
] | 32 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_773"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4847242401522879779526960 | 4847242401522879779526960868388734423045828537853260947860806014691613423529498086805641513991564861817272380296940436758538505170216207149907459488440012 | 2025-04-16T20:35:09 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -121.614274 | [
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3.19869577
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[
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1.52438416
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[
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[
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[
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[
-0.18694565,
-2.96959527,... | [] | null | null | null | null | null | null | 8.006057 | 2.903614 | null | CO_3235933178303235874390497 | 3235933178303235874390497612281781300012933001802137156285914585461746833658449538304864716563044719399146146373751949605007144598831963086397486839367288 | 12925637592071943525264835298642155000836303502940670362446876669316091837145212400036370998112350517471014336012534803529848478478635319512599119472335609 | [
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[
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[
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] | [
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[
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[
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[
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[
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2.58260974
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[
6.47906389,
1.40849359,
... | [
true,
true,
true
] | Al2Au2Ca4Co2In4K4Mo2O4Rh2Sc2Sn2Ti2 | AlAuCa2CoIn2K2MoO2RhScSnTi | A2B2C2D2EFGHIJKL | [
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"Au",
"Ca",
"Co",
"In",
"K",
"Mo",
"O",
"Rh",
"Sc",
"Sn",
"Ti"
] | [
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0.125,
0.0625,
0.125,
0.0625,
0.0625,
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49,
27,
27,
79,
79,
45,
45,
50,
50,
21,
21,
42,
42,
22,
22
] | 32 | 12 | 3 | [
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1,
1
] | [
"hme21_val_2037"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4853419961927338751878906 | 4853419961927338751878906844390125871834315056454657254814453893534920489438409540780028163379277883854661148636074537463958452007029643028795132084693540 | 2025-04-16T17:26:50 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -30.259617 | [
[
1.06584534,
-0.63178505,
-2.61227202
],
[
0.02077558,
-0.4221066,
0.12692029
],
[
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0.11455707,
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[
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],
[
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-2.83100291,
12.75059008
],
[
5.08710646,
3.1132052... | [] | null | null | null | null | null | null | 14.640876 | 4.049878 | null | CO_1078225535311646768188368 | 10782255353116467681883686237307922328084259027304354586017410714638358349548790287779556642052006678391663484617300463409682039956063357556459990334187903 | 11081468595345466068259695823511284257374968873384134718582297851480130532899284895462178166830742104011049702410234270405411774283785976949959419956169936 | [
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[
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[
0,
0,
8.8
]
] | [
[
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5.97430178
],
[
1.90951517,
0.84032608,
4.11682401
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[
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[
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[
4.91009534,
6.78836998,
0.12131381
],
[
5.57183466,
7.06122903,
... | [
true,
true,
true
] | CrFInLiNPPdRu | CrFInLiNPPdRu | ABCDEFGH | [
"Cr",
"F",
"In",
"Li",
"N",
"P",
"Pd",
"Ru"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
9,
49,
3,
46,
7,
44,
15,
24
] | 8 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_2092"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4842201586271439361224181 | 4842201586271439361224181351477368805754964160040592797686295678367797721036554252162191633797812662253827270951853099048789496882205730355670571027476501 | 2025-04-16T17:59:53 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -142.767616 | [
[
1.42607539,
-2.69381188,
4.14227266
],
[
2.39628629,
-0.91629291,
-0.85174906
],
[
-1.22232707,
1.84576157,
1.8394806
],
[
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1.05790648,
0.57449292
],
[
1.13637718,
5.35177063,
-0.1687341
],
[
1.57699473,
0.30169001... | [] | null | null | null | null | null | null | 5.819847 | 2.460548 | null | CO_6790997189159030669898475 | 679099718915903066989847597242838625099467708877328252549424854146520311542501170685638855478354346807814156350523353468839109038660372978422024918210886 | 8639676172555744845387250533297326607646290014419796172108345335354771448312030169004984737484392267485827202823077049827801868616422893005019146879147434 | [
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
6.25387576,
8.67458715,
5.32479974
],
[
8.60912114,
4.790984,
7.13730758
],
[
8.60982734,
3.0430378,
1.16381434
],
[
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0.14088316,
2.7233111
],
[
5.64335262,
2.29292246,
4.78875936
],
[
1.66974914,
0.43195082,
1.... | [
true,
true,
true
] | CH2Al3Au2Ba2CaCrFIn2Mn3Mo3NaOPtRhRu2SSi2SnTi | Al3Au2Ba2CCaCrFH2In2Mn3Mo3NaOPtRhRu2SSi2SnTi | A3B3C3D2E2F2G2H2I2JKLMNOPQRST | [
"Al",
"Au",
"Ba",
"C",
"Ca",
"Cr",
"F",
"H",
"In",
"Mn",
"Mo",
"Na",
"O",
"Pt",
"Rh",
"Ru",
"S",
"Si",
"Sn",
"Ti"
] | [
0.09375,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.09375,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125
] | [
78,
49,
49,
56,
56,
16,
42,
42,
42,
1,
1,
13,
13,
13,
45,
14,
14,
22,
50,
20,
8,
25,
25,
25,
9,
24,
6,
79,
79,
44,
44,
11
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_366"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4868527367149566249725316 | 4868527367149566249725316197357680391577404505696673724751754384700668205511673304208601130572081585262383854302667558235125790718243407098146634868745340 | 2025-04-16T18:09:08 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -105.957508 | [
[
3.38394163,
-1.72881459,
-0.71398102
],
[
0.27954039,
0.29533266,
-0.54089985
],
[
0.25047566,
-0.14677208,
-0.20605353
],
[
1.93540582,
0.0111269,
-0.90809171
],
[
0.16973047,
-0.29320125,
0.02581413
],
[
-0.09457725,
0.91706... | [] | null | null | null | null | null | null | 4.230544 | 1.775847 | null | CO_1233724084920581026754791 | 12337240849205810267547919555801490286644918414006126540918143739917438630136270739291900707137414805354420414409794453063241283464910567854409038440597334 | 12065350009280419650745716802236186183502109650536630233202355304657679686592217571208301896230195135634590024381709130031949668291415779487846333410152849 | [
[
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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5.18507933,
0.441562
],
[
1.23577898,
3.06512598,
2.54001282
],
[
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4.39477069
],
[
3.57149857,
1.17821009,
8.47188188
],
[
2.95479448,
7.87929639,
2.06389744
],
[
2.84827215,
7.00449068,
8... | [
true,
true,
true
] | Cr16Zn16 | CrZn | AB | [
"Cr",
"Zn"
] | [
0.5,
0.5
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1012"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4871718183348881277546570 | 4871718183348881277546570645846582197254035950256916908271785505453723026209796313160360168744666062988284686225188910432856180025063299342679073339192720 | 2025-04-16T17:18:25 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -109.088977 | [
[
-2.48906308,
1.43826183,
2.24249246
],
[
3.04232508,
0.05839773,
0.893154
],
[
-0.76243004,
-0.33506673,
-1.35861415
],
[
-0.26489044,
-1.18469757,
-0.21519724
],
[
2.42700749,
2.58613328,
1.02595463
],
[
-2.21186256,
3.844721... | [] | null | null | null | null | null | null | 4.482502 | 2.327568 | null | CO_1772637212973409080355719 | 1772637212973409080355719643017739732120513296033196977043178563476735954480007014024677940368420267695724149149112157701383684463211893904716430764780084 | 470671773683359750949598687093413052158825503457385917446131501295478332588440289450134930751522201309458877047587480909255566266349854711906204523862705 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
3.0448095,
0.46237743,
2.47315033
],
[
5.40222945,
8.57264989,
2.6857145
],
[
1.49394344,
5.90228426,
0.65638989
],
[
0.31358131,
2.5671037,
2.65360709
],
[
0.30648772,
0.67511646,
0.60420078
],
[
6.43811247,
5.7466464,
3.... | [
true,
true,
true
] | K8Mg8Pt8Ti8 | KMgPtTi | ABCD | [
"K",
"Mg",
"Pt",
"Ti"
] | [
0.25,
0.25,
0.25,
0.25
] | [
19,
19,
19,
19,
19,
19,
19,
19,
78,
78,
78,
78,
78,
78,
78,
78,
22,
22,
22,
22,
22,
22,
22,
22,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1502"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4859336375486005692155221 | 4859336375486005692155221583261085207044833921400792459642438063662615501459437176760015877467247172803909435453389005019644353379201383614631836327030723 | 2025-04-16T19:05:56 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -50.271957 | [
[
-0.06116762,
-0.93521016,
-2.57129452
],
[
1.4285347,
-1.6319305,
2.15740229
],
[
1.49579426,
-1.38520667,
-2.61377338
],
[
-0.84113298,
0.3868853,
-1.25447741
],
[
-0.80359578,
4.01142877,
0.05618235
],
[
0.38470406,
-0.94295... | [] | null | null | null | null | null | null | 4.091514 | 2.433005 | null | CO_8306735247913770832020873 | 830673524791377083202087395979664302408746685349473813842841124332509566509070681256259586246953068150594506266414987087823332303008862801397818918707928 | 6927803594662950436066192576034436064573117718074385947891198695770837735129701827093433086320276365132936348226169795882953418442440608922983169026379481 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.68034441,
7.14086534,
7.91118935
],
[
2.40448798,
7.89091494,
2.43759217
],
[
0.51786918,
1.57161268,
4.49512219
],
[
2.39127407,
0.79809391,
8.28255481
],
[
3.6293224,
4.0189035,
0.86094826
],
[
8.34103547,
6.55229502,
... | [
true,
true,
true
] | K16Sc16 | KSc | AB | [
"K",
"Sc"
] | [
0.5,
0.5
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_557"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4905239388972904862983577 | 4905239388972904862983577274473231328625098343308672332443864708956994377819214900547658994065423019044609523373206041974495428935663557640603644795317199 | 2025-04-16T16:08:30 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.116166 | [
[
-0.5497624,
-0.36532557,
-0.12026698
],
[
-0.07399012,
1.63539218,
-1.20558034
],
[
-0.79355438,
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1.51087394
],
[
-0.34719168,
0.53878517,
1.06473479
],
[
-0.26880089,
-0.41506889,
-1.74477364
],
[
0.13399128,
-0.3... | [] | null | null | null | null | null | null | 5.750736 | 1.914487 | null | CO_1303087689213972631891791 | 13030876892139726318917911998660711425116633038187261469523896948902809502623370642824337327106463765274364673047637480214040677972703537502019638371670443 | 13284362456097046706151763978516257810498751744100248018544456988835218430002682287763215018827422814270686031355047725919823069501995874132883982362928077 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
5.00033477,
7.31378138,
4.79935782
],
[
2.98384891,
8.15202115,
2.34455302
],
[
0.28517254,
8.10082742,
6.80876856
],
[
3.15278278,
5.74103464,
8.14505085
],
[
3.00480558,
1.83241265,
2.62154226
],
[
6.49990695,
8.72153586,
... | [
true,
true,
true
] | C8H8K8Pd8 | CHKPd | ABCD | [
"C",
"H",
"K",
"Pd"
] | [
0.25,
0.25,
0.25,
0.25
] | [
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46,
19,
19,
19,
19,
19,
19,
19,
19,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1298"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4880991944043065985055422 | 4880991944043065985055422089171274332103343765276321263776375392769022130240658817971572192267143317196401574226306103582853875993816923155997592872477605 | 2025-04-16T20:28:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -104.232747 | [
[
-0.97373991,
-0.11454467,
-0.23234686
],
[
-0.35970105,
1.32965183,
-0.54477472
],
[
-1.12248065,
2.04633838,
1.0189138
],
[
1.50238154,
0.15380617,
-1.63678099
],
[
-0.46632889,
2.69937763,
-1.45557315
],
[
0.96284085,
0.4271... | [] | null | null | null | null | null | null | 5.276344 | 1.997596 | null | CO_1110467024445080143401017 | 11104670244450801434010171135853956280406392048542650968815497288098303953100460821972856113765220414851837894626689300429802262050221588496162581559193888 | 5146007913238569477252393221394167174653267616366721930744123391344258494253475482149741104238265188781255773082719264967970920239999919519946821967843183 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
2.44535474,
6.44176905,
7.46742814
],
[
7.97881304,
6.10892066,
3.09892167
],
[
4.10174125,
4.52756691,
7.06002924
],
[
6.11968614,
2.19459812,
7.54809519
],
[
5.49242998,
5.56181586,
4.77351222
],
[
1.23618642,
1.1889607,
... | [
true,
true,
true
] | Cr16Zn16 | CrZn | AB | [
"Cr",
"Zn"
] | [
0.5,
0.5
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1011"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4890145693065938110974748 | 4890145693065938110974748104141609090337820631392244050400609365747432790071638958042489478851011181063144529937463464905624484303206014208149681901992105 | 2025-04-16T21:51:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -27.938989 | [
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[
0.14511053,
-0.1693298... | [] | null | null | null | null | null | null | 1.730846 | 0.966312 | null | CO_4493282781313139476450909 | 4493282781313139476450909013974357800861805808664806728123994967229768136728773654925059597816041669477989505814471067504864189517925810336417720332447917 | 5100045769134721390623658702137526736062797501302672388912356665830134251300143477783367294742509965128674645684901004200286237700387786801837188887982681 | [
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[
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7... | [
true,
true,
true
] | AlCaCr2LiPtSnV | AlCaCr2LiPtSnV | A2BCDEFG | [
"Al",
"Ca",
"Cr",
"Li",
"Pt",
"Sn",
"V"
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0.125,
0.125,
0.25,
0.125,
0.125,
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13,
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78,
24,
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20,
23
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1,
1,
1
] | [
"hme21_val_1077"
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PO_4894436375185010597275280 | 4894436375185010597275280939672099476271423201361672383039394759305166563172886416397076746469959360298613447563294912137491348554084567906379468321729864 | 2025-04-16T17:58:24 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -77.97065 | [
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[
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[
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[
-1.78794339,
0.0... | [] | null | null | null | null | null | null | 7.183512 | 2.372589 | null | CO_3906936462795197094189737 | 3906936462795197094189737150961191136598691787505022498706955262571909703433988751604203817064833222565584017258882685590524240318625032592821930196971162 | 3145302137126928657802769693579918861071993515463892770258679729128370034654312359348385523718473837312710555928645529355221685949465315520330311239268488 | [
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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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0.58500781
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[
0.43699383,
6.60921263,
4.55920538
],
[
6.60753201,
0.25237458,
... | [
true,
true,
true
] | Co8Mg8Ni8S8 | CoMgNiS | ABCD | [
"Co",
"Mg",
"Ni",
"S"
] | [
0.25,
0.25,
0.25,
0.25
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28,
28,
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28,
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28,
28
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_161"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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