JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001600077093872639553055 | 10016000770938726395530554749980855685204611101002553951839909272304906768401338128310145022390819089762581678175435333700864033593745033224463816628248064 | 2025-04-17T18:06:06 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.871146 | [
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_2016411381484630899394022 | 20164113814846308993940226191041658666698456863170710286386341386029862940424645327314801977228469374471781044076377966054527640088143631464850305055849 | 8926056485453877225537369063719497513801461641034513107492777801632829466014869878671244840546337604760179213777476170589719422654566930356268945518252200 | [
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[
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... | [
true,
true,
true
] | Ga4Sc8Tc4 | GaSc2Tc | A2BC | [
"Ga",
"Sc",
"Tc"
] | [
0.25,
0.5,
0.25
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21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
43,
43,
43,
43
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_25197"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6389/MD_1051452242880517980966389.json | null | {"jid": "JVASP-41857_elast-0", "hash": "10514522428805179809663893474364750412709310405684946984820936392850362930914963350382966253080490171470867561904096745572511725056646528949239980846440261", "id": "MD_1051452242880517980966389"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001646675266660450010766 | 10016466752666604500107660563816996627481682483922421460238779722653625758459344504894175060436228651126337053356007965712568739994186385486707162117164440 | 2025-04-16T18:18:40 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.395786 | [
[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.004178 | 0.001942 | null | CO_4715099518899956008291236 | 4715099518899956008291236965819944996806535394401626601622232875727764838598772153232585622759411169709112690405551274267105339712501059906884240036075813 | 748776431640872993031549915973558678245089630255938594054695714826089563950385996879737802752752200754162088763436845432069001824555903724868322799926532 | [
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[
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... | [
true,
true,
true
] | O16Te4Tl4U2 | O8Te2Tl2U | A8B2C2D | [
"O",
"Te",
"Tl",
"U"
] | [
0.6153846153846154,
0.15384615384615385,
0.15384615384615385,
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92,
81,
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81,
81,
52,
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52,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"id_prop_13003"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8236/MD_6141593357601804752938236.json | null | {"jid": "JVASP-29423_main-35", "hash": "614159335760180475293823634491588121184288137762509396222604476286668617895893442082013409164328225464383227722391648584314860184405117558145454350928096", "id": "MD_6141593357601804752938236"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001645813045613329823094 | 10016458130456133298230945210359563987145781371569045495655886390629264161070386054034333741690528940330249443755587119069667076933162892973485211348773634 | 2025-04-16T15:23:12 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.857636 | [
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0,
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[
0,
0,
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[
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0,
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0
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[
0,
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0
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[
0,
0,
44.3915502
]
] | false | null | null | null | null | null | 2.616615 | 1.74441 | null | CO_7824211631007142706899745 | 782421163100714270689974549616405946348971032602988584817115777813771152866303632211941085112807275648820524916242292733899935632946106221312240956578779 | 3998411976550400972731620717105980299277888386280545238589418405549067586016259354211763189774482517420444101400153494066186159298910103210098239115802621 | [
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[
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] | [
true,
true,
true
] | BrMnSe | BrMnSe | ABC | [
"Br",
"Mn",
"Se"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
34,
35
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0,
0
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"id_prop_229458"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9684/MD_1657438593171919044929684.json | null | {"jid": "JVASP-138319_main-0", "hash": "1657438593171919044929684536234108733237513903583453192733707818437564354940757262881763139287613733897643399249644676009401427214868981769955935005390186", "id": "MD_1657438593171919044929684"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001626142344880143261241 | 10016261423448801432612412617252317639131277414058161826686699732071067150369976839364554390725121893880885781394271957493899223839650835810893332184219988 | 2025-04-16T20:43:06 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.945751 | [
[
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[
-0.00021127,
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[
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[
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[
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-0.000... | [
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[
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[
-0.00857472,
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8.223442
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] | false | null | null | null | null | null | 0.166327 | 0.114066 | null | CO_7573833940660776278751711 | 7573833940660776278751711869789550576870446352769033608952501536331658709886569276162839383715580921208153628305820909075061157107540342116734526183812242 | 3957661759318868296027976049873152609660801559281108339050107675326224182755059850094885422348583155464674690812186567657545373851733840422995881483909526 | [
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[
... | [
true,
true,
true
] | H2Si6 | HSi3 | A3B | [
"H",
"Si"
] | [
0.25,
0.75
] | [
14,
14,
14,
14,
14,
14,
1,
1
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"id_prop_7815"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7335/MD_5691041378809490628037335.json | null | {"jid": "JVASP-12058_main-0", "hash": "5691041378809490628037335523249667361425172696541838294508660870875377456316473351179364826994626159962853830086595447953127060624171006344671471096702683", "id": "MD_5691041378809490628037335"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001674501178635801710122 | 10016745011786358017101227160590655858907798305920417218821897738820659998802147748852092590322983650226222864811482848955336251252787648782049149253449473 | 2025-04-16T16:54:00 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.526537 | [
[
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0
],
[
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0,
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[
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0,
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] | [
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0
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[
0,
0.03726639,
0
],
[
0,
0,
0.77089051
]
] | false | null | null | null | null | null | 0.00813 | 0.005492 | null | CO_3592378332806272662983407 | 3592378332806272662983407267822699153547373498066276523155062458455037960194836183431023389658673667710457055667635179012402034975794331979016794753525387 | 5598201410470805857038793048991063928863575311814542127324408069228334166508121566223672829225497135997508936101948336355571240391174527246997390304111269 | [
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[
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0
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[
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0,
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] | [
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[
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0,
5.399146147536
],
[
1.853115,
0,
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] | [
true,
true,
true
] | Br2Se | Br2Se | A2B | [
"Br",
"Se"
] | [
0.6666666666666666,
0.3333333333333333
] | [
34,
35,
35
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"id_prop_229705"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0537/MD_6867619864681813365740537.json | null | {"jid": "JVASP-138371_elast-13", "hash": "6867619864681813365740537309528212305945497272438390437196800801895211955905508700758790463179249475619985076549716827816146739706281607041508228293263222", "id": "MD_6867619864681813365740537"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001602157028557172948898 | 10016021570285571729488980226601254507061184569007633958979558716277662621562270995479181482932252107719551719447435322065544768488960428872080682512017408 | 2025-04-16T17:06:11 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.929998 | [
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[
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[
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0.002... | [
[
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[
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],
[
0.62878916,
0.02271493,
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]
] | false | null | null | null | null | null | 0.054946 | 0.030724 | null | CO_9552075779473012476441263 | 9552075779473012476441263142737289024013910759262048419530629788610383859535827180266439568706856925417127921539269332752183916454267443851502206927727286 | 12845396631031658757185432521619127069550533168275656308533349132593737791427452942298417274913321981636550962283499456654833024651572249435570012005205345 | [
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],
[
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]
] | [
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[
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[
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],
[
1.488763837... | [
true,
true,
true
] | Cd2Co4O8 | CdCo2O4 | A4B2C | [
"Cd",
"Co",
"O"
] | [
0.14285714285714285,
0.2857142857142857,
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48,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_260416"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5066/MD_6017239440420388417135066.json | null | {"jid": "JVASP-141242_main-11", "hash": "6017239440420388417135066825327892265901876781375105493254690915998783118952101103303206856720813374159971493136054553569295828888998000462087758879858171", "id": "MD_6017239440420388417135066"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001681062562802385164415 | 10016810625628023851644158647555171073629218100614317565453715035280146350725269249578570751783328662996635109087785545175592056336402243745214119792450812 | 2025-04-16T22:03:29 | DS_720rbshv96l1_0 | 1 | VASP | null | 1.925754 | [
[
0,
0,
0
],
[
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0,
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],
[
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0,
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[
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0
]
] | [
[
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[
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25.79097911,
0.74877784
],
[
1.08220617,
0.74877784,
27.02716534
]
] | false | null | null | null | null | null | 2.483334 | 1.241667 | null | CO_1327125871012377811993994 | 13271258710123778119939941192376383341403152391810110006417981500504706709029423766717707308283665376341540460177458929039464941464531527678651394957530859 | 9850457447676099450148494135626877359045885919584374547758789295642142232564085618230179581839884215995428385130398572401698232111684260351414026987602581 | [
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],
[
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]
] | [
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],
[
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0,
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]
] | [
true,
true,
true
] | CuLiZn2 | CuLiZn2 | A2BC | [
"Cu",
"Li",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
3,
30,
30,
29
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_131713"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4015/MD_4986347928686577279904015.json | null | {"jid": "JVASP-81285_main-1", "hash": "4986347928686577279904015228110542259192131655836965786167416987039941742799842514193063120201363612968889687061985321023269264370206911499956430974103437", "id": "MD_4986347928686577279904015"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001687113536916748269900 | 10016871135369167482699003058051830333806887187303004244843925427063899526416045105480707031507324264777834661116718310824796948183854501679557323361973369 | 2025-04-16T19:49:49 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.320069 | [
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0
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[
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[
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[
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24.68195644,
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[
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0,
24.68195644
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] | false | null | null | null | null | null | 0.016082 | 0.010721 | null | CO_7958224356301705707669876 | 7958224356301705707669876803217996112432003996680504617221237489519956691909941289165456036711465352028944738197262591290193005579023922636969568067315914 | 2446080141764843608221928608089522409372718983370526566673486575842377556678979277376963151257484776036424219241845109040212546514189537013411552854512499 | [
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[
2.8279145125940004,
2.827914512594000... | [
true,
true,
true
] | BeNb4Zn | BeNb4Zn | A4BC | [
"Be",
"Nb",
"Zn"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
4,
41,
41,
41,
41,
30
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_280390"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5953/MD_3242537029323669478025953.json | null | {"jid": "JVASP-65053_main-0", "hash": "3242537029323669478025953859319454732678103233063325845648613434904655312638299767426395824869141420879106451573275229553682670561136828783820793522650469", "id": "MD_3242537029323669478025953"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001649304195017496763054 | 10016493041950174967630547529734998119793547605331797516429449958989822341632149515162600294823727406920178151696382652660751625421287994589580841881170200 | 2025-04-16T21:37:17 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.831224 | [
[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.064739 | 0.03526 | null | CO_8594912925108762939095032 | 8594912925108762939095032213837019387809023726609263154844383955617976476876010213720655162381057427527941248894787229723903043403660439356447620108635019 | 9409840400914338055207431742655752872731436914873189535080826829680904079516278694362984371316765430157815320943245381921148005872586723455042771352374034 | [
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[
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[
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[
... | [
true,
true,
true
] | Cr2Li4O10V3 | Cr2Li4O10V3 | A10B4C3D2 | [
"Cr",
"Li",
"O",
"V"
] | [
0.10526315789473684,
0.21052631578947367,
0.5263157894736842,
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3,
3,
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23,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"id_prop_263338"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8703/MD_8944915377772338502238703.json | null | {"jid": "JVASP-144086_main-29", "hash": "8944915377772338502238703856271707310355137756095232911062761838353991684429994650627591502931387372148924159420873957534674453631015349008124775446277292", "id": "MD_8944915377772338502238703"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001651410923508635696681 | 10016514109235086356966814656868893355794294618466754667154879394196153019420971003997440661074650507344122433607981469125182245393368725763642151841755852 | 2025-04-16T16:56:41 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.283215 | [
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[
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[
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.000755 | 0.000319 | null | CO_4739133384544086140110037 | 4739133384544086140110037976935886320865092588915081109907724239706235945105349935229462689252800157928102399825586769919617356989445007608911784280154703 | 1697522732267928757035760725250521117603126613223445524226882511807559016009151623896406017935880828378087190920971463356416554650859341130614644800537842 | [
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[
0,
0,
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[
0,
0,
9.4497931... | [
true,
true,
true
] | Be3K12P6 | BeK4P2 | A4B2C | [
"Be",
"K",
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] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
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19,
19,
19,
19,
19,
19,
4,
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4,
15,
15,
15,
15,
15,
15
] | 21 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1528/MD_4432593576491516256341528.json | null | {"jid": "JVASP-3060_elast-0", "hash": "443259357649151625634152870353474522835723785195622337275990590705628043879144279269870830491200652660857290692814026410153377541700189091262747417270178", "id": "MD_4432593576491516256341528"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001667547735022352683804 | 10016675477350223526838041708925520675329274653516138046471381613186535146839965909322813815330573957789431384318282787589163044670328743393299522106117951 | 2025-04-16T15:44:44 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.654234 | [
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[
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[
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0
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[
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.000532 | 0.000285 | null | CO_1080660101853165398565182 | 10806601018531653985651824362251892352697071208435788375151617231442116000592893837359138167367623002660497414746802243446138899766402679542859971774266024 | 243602616225602018782812850912471744277339721123182966693855745439288528761547598988649616267953449871197006903417309374632758227587053729331107981370133 | [
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[
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[
0,
0,
0
],
[
0,
... | [
true,
true,
true
] | Ag2Bi2Ca2 | AgBiCa | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
47,
47,
83,
83,
20,
20
] | 6 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6114/MD_7333098661269614426446114.json | null | {"jid": "JVASP-148981_main-0", "hash": "7333098661269614426446114431173404065099551033769513776041437605261675423773765473798916074819061709216240278992847960752615749527823431429606748661573729", "id": "MD_7333098661269614426446114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001691941727450651448411 | 10016919417274506514484118143926330344545726794762508834539375855093461131035206047922613768174069052248422468392720268914609909944884208990768711731304151 | 2025-04-16T21:13:40 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.301607 | [
[
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[
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[
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[
0.09799945,
-0.02... | [
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0
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[
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0
],
[
0,
0,
-2.68831895
]
] | false | null | null | null | null | null | 0.204993 | 0.138851 | null | CO_1067131764465100516432674 | 10671317644651005164326747204558972148795150761869054261505244028038744451937804431292984335049457559246119854889235958400263218796551233024547902784435224 | 56604664133431068007628968843037629156403957818661633581272236903896454025667687216082949293523995802534872776085743588284075296968273581727216843901519 | [
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[
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[
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17.461303
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] | [
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[
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[
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... | [
true,
true,
true
] | I6S4Sb2Sn4 | I3S2SbSn2 | A3B2C2D | [
"I",
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"Sb",
"Sn"
] | [
0.375,
0.25,
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50,
50,
50,
51,
51,
16,
16,
16,
16,
53,
53,
53,
53,
53,
53
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"id_prop_264725"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7255/MD_3131512084104254707307255.json | null | {"jid": "JVASP-144651_main-0", "hash": "3131512084104254707307255945476478206253653221914304399831413090204188875801906781124452882468128488238123656749077376782513828876264027505011791908174395", "id": "MD_3131512084104254707307255"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001657354201091240230626 | 10016573542010912402306265441516122557332665939923517398999787220222280509388768324498714382485376322315291548821063503977815219443551750919360262087396678 | 2025-04-16T16:09:11 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.018993 | [
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[
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0,
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[
0,
0,
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[
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] | [
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0
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[
0,
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0
],
[
0,
0,
-4.14754944
]
] | false | null | null | null | null | null | 0.060242 | 0.030121 | null | CO_7186770482121772101904314 | 7186770482121772101904314751595011702395068512124549340875537542795936252013106473861854219205744379596062445308675536277408459192358436399514884020788977 | 9621289252718886655077909804121122789673535529886659158366791267009019949864842830303185318324056344164680889466413896145574718804040043253620379500951170 | [
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0
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[
0,
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0
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[
0,
0,
8.7773
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] | [
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[
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[
0,
0,
5.248167102500001
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[
1.667157,
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] | [
true,
true,
true
] | BeOsSr2 | BeOsSr2 | A2BC | [
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"Sr"
] | [
0.25,
0.25,
0.5
] | [
38,
38,
4,
76
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_300634"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9397/MD_4530737184906801034039397.json | null | {"jid": "JVASP-71291_main-0", "hash": "4530737184906801034039397208026622972751257075901446343068303520819810634162662970062657739147054240877245920294776534807093578305403167499900048570882075", "id": "MD_4530737184906801034039397"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001665047507220827489291 | 10016650475072208274892911289566876375971918837370423985117358604007234682302060557655981567452610130617727342091843546578263503213002863151814828123755924 | 2025-04-16T16:49:28 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.500075 | [
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0
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[
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0
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[
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[
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[
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[
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] | [
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.084031 | 0.031372 | null | CO_7324065570286504608351893 | 7324065570286504608351893170026986704527451956779582961015065560918135503406685456249339604171158060635005425640416011292261316325181434274563190139052852 | 12033665887001343214092106831077010874549096368178750176116066271457045800224427953822583499858422402732332416189230184148231918810776701382151034803968335 | [
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[
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2.0... | [
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true,
true
] | Ga2O5U2 | Ga2O5U2 | A5B2C2 | [
"Ga",
"O",
"U"
] | [
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] | [
92,
92,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_31874"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2260/MD_1481193375907570900212260.json | null | {"jid": "JVASP-39582_main-2", "hash": "148119337590757090021226088573650930515244827964156450264043552400035980182904457833790225322838770384037159086964063555876582076239944295957050631612052", "id": "MD_1481193375907570900212260"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001674848260244603724384 | 10016748482602446037243843473984842090558486838627093758480708368584747969445611595229988689612523267603148572889529291587812881086777315344925975592384450 | 2025-04-16T21:38:17 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.936309 | [
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0
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.001875 | 0.001125 | null | CO_5841743161260968319474719 | 5841743161260968319474719873156367458172629132179439664759060019446843137532443427550913984348874779271804650698919829603866160463380888563393021334241485 | 3709209370372035876235170826396399841214079679880459133526445134919886553987716171176687474189061479791502441106703232136684746170469720097511424586431217 | [
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[
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[
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... | [
true,
true,
true
] | F6GaLi3 | F6GaLi3 | A6B3C | [
"F",
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] | [
0.6,
0.1,
0.3
] | [
3,
3,
3,
31,
9,
9,
9,
9,
9,
9
] | 10 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3216/MD_3797774794586454300103216.json | null | {"jid": "JVASP-101480_main-5", "hash": "3797774794586454300103216841129012275417107375928668711658244454498738661925710776248218409719378835465113227149631491026070468701545933937955110602785425", "id": "MD_3797774794586454300103216"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001601553927156057562862 | 10016015539271560575628621332120152650895223540808887810257414032227427283919036948844705849024405662857484795009409854873650586245928563461619094569080938 | 2025-04-16T18:44:03 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.674932 | [
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0,
0
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[
0,
0,
0
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[
0,
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0
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[
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[
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[
0,
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7.16563331
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1317759226636062828721150 | 13177592266360628287211505808308205833978442293186206381725018026744811521630702049532977409642134639629997698107614707179944607345333441465860486078956913 | 6504600777611403187430068357381729292136273954110474750775190560527206212403503060816332131301974846229606961106961197866075132420558532751880792303933998 | [
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[
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[
2.96009296,
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[
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[
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2.96009198490505
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[
0,
0,
0
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] | [
true,
true,
true
] | Co2NbZn | Co2NbZn | A2BC | [
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"Nb",
"Zn"
] | [
0.5,
0.25,
0.25
] | [
41,
30,
27,
27
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_130494"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3882/MD_5461395016294297578483882.json | null | {"jid": "JVASP-79916_main-2", "hash": "5461395016294297578483882429790273528462603862319338190598045035101249537026052834983531816310710705383868575985630074262501678299256909429402521949501238", "id": "MD_5461395016294297578483882"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001874815851151180505103 | 10018748158511511805051035153264024850224532202695710185216530594673582318978067125537602584762367235706797557238889827039722035159869229708065775555646129 | 2025-04-16T16:10:20 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.410621 | [
[
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[
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[
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[
0,
1.54961557,
0
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[
0,
0,
1.54961557
]
] | false | null | null | null | null | null | 0.018224 | 0.018224 | null | CO_9666058123718626533999157 | 9666058123718626533999157269261075987930895528502771236996617430862109829373084946402981928251645555692524228177726005266328885624299186646291527465055736 | 11332341954529135093478174849098567442420513254319610168008735942502815046810622562843613993345578225565714967983705997708691698877212772421715609708151811 | [
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[
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[
0.3262776642136731,
0.3262776642136731,
0.3262776642136731
... | [
true,
true,
true
] | N4 | N | A | [
"N"
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1
] | [
7,
7,
7,
7
] | 4 | 1 | 0 | [
0,
0,
0
] | [
"id_prop_74170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8977/MD_1054997516213955980278977.json | null | {"jid": "JVASP-25416_main-3", "hash": "10549975162139559802789770475294560893809407123376251977299822965406628806216552935112527294813716814510147956242806901189790886146156410525749940394420256", "id": "MD_1054997516213955980278977"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001878070869854765690019 | 10018780708698547656900199022535746440770903680570253392375361349798665446182870226146553812196961434489309306937672779450667410427867516853148518353170245 | 2025-04-16T19:00:55 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.375265 | [
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[
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[
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[
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[
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.010647 | 0.006184 | null | CO_8796764231965643764481521 | 8796764231965643764481521073088950260320575310093115501633646471546957345169557079541530031488003143607550476536825057207486754243359713567112125445389361 | 1966302614184724975000320348974866592883571569192073041611564034292237296494072303784840779127888463999846154635156109272617733114213680473532927434536054 | [
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[
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[
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] | [
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[
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0
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[
1.88399824,
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0... | [
true,
true,
true
] | Pt4Se6Tl2 | Pt2Se3Tl | A3B2C | [
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"Tl"
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0.3333333333333333,
0.5,
0.16666666666666666
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81,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_12607"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0291/MD_3769469502661052524960291.json | null | {"jid": "JVASP-29338_main-18", "hash": "3769469502661052524960291344807466210712367504925585814733582571260946534565101091416394904544636687052536851043611820667009022682703159141704050881148618", "id": "MD_3769469502661052524960291"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001815132767346894611150 | 10018151327673468946111502830931045999671329332559696893176078271732496653118564596148198754455976318093964655819012476427000146705952632919597770107893623 | 2025-04-16T16:25:53 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.59362 | [
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0
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[
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[
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[
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[
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[
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[
0,
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0
],
[
0,
0,
-8.54574275
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1069768249046755888540106 | 10697682490467558885401062358899987491397470964551015438306460174064613758322914797833539202752891217179501213430094496107248540915716871544342387053423009 | 11045387691970118654510152746460716933359821164269118860872989313234215276855682416327909233386367428546474233042040320213521963344109609839945801238350296 | [
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[
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[
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0,
5.342342
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] | [
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[
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[
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[
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[
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4.0067565
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[
2.3133015,
0,
4.0067565
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] | [
true,
true,
true
] | Er2Ir4 | ErIr2 | A2B | [
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0.3333333333333333,
0.6666666666666666
] | [
68,
68,
77,
77,
77,
77
] | 6 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7296/MD_7350481205491770138127296.json | null | {"jid": "JVASP-19731_main-0", "hash": "7350481205491770138127296623907086698879128510959951532059361853214153344366845023699868005199858805466377933420014470028850369961349568276181010988957534", "id": "MD_7350481205491770138127296"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001849448298715321487457 | 10018494482987153214874573507206755385679032629944395909431608972845873783662682622578311532501407662663412659248370468197590465501095860266275720465024172 | 2025-04-16T21:38:17 | DS_720rbshv96l1_0 | 1 | VASP | null | 0.165964 | [
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0
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[
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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]
] | false | null | null | null | null | null | 0.008454 | 0.005636 | null | CO_2111928155325106487100656 | 2111928155325106487100656791969141798440937194675159560795433215624344253013742378072613830326611924387655996776040534622976564005569010536814085114240847 | 713891742935611494230709245033215178137577278847599046109267988957427454545502271792632232564755348020827362617732194855422677769579666668466883907642166 | [
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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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[
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4.437139487644839
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[
2.53135631,
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true,
true,
true
] | In4Sr2 | In2Sr | A2B | [
"In",
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] | [
0.6666666666666666,
0.3333333333333333
] | [
38,
38,
49,
49,
49,
49
] | 6 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1382/MD_1335475961698558512901382.json | null | {"jid": "JVASP-17594_main-6", "hash": "13354759616985585129013821954135336653393317624738725611637203382784455820225998050624610252542047025300422940635832706742335915382454186603106190077380577", "id": "MD_1335475961698558512901382"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001880401242390607451038 | 10018804012423906074510388795598578778147311089701888909120894824906177285444394517346199357106298795160640553117768311255566322011432635632483735932403331 | 2025-04-16T21:57:13 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.321718 | [
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0
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[
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0
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[
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[
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[
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[
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[
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0,
0
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[
0,
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0
],
[
0,
0,
-29.08733769
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1196022065779480503266501 | 11960220657794805032665013898126861818751807443973123011288242643634343195695923914568674087421178222371624451245127546068992325557157469746335249646298030 | 7919853056807849470517468147974076584593358217907737835901111131849092490657807573692020052399830299121449656949896822052702122898502163248566918975558092 | [
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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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0,
0
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[
0,
3.2061335,
3.254... | [
true,
true,
true
] | Mn4Rh8Tm4 | MnRh2Tm | A2BC | [
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"Rh",
"Tm"
] | [
0.25,
0.5,
0.25
] | [
69,
69,
69,
69,
25,
25,
25,
25,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1508/MD_1137446372196187236061508.json | null | {"jid": "JVASP-37363_elast-5", "hash": "11374463721961872360615082790696635752465313011711717121392953560295713614262550082362015339567968605493483505314606497319235086870127585967347220981325662", "id": "MD_1137446372196187236061508"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001843550803791790276642 | 10018435508037917902766420032174252763372414290477591859812812724347033524084485531487730317362724221271394526366544849775979564515402370781675500922185524 | 2025-04-16T17:08:48 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.814364 | [
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[
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... | [
true,
true,
true
] | Ge7Tb | Ge7Tb | A7B | [
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0.875,
0.125
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65,
32,
32,
32,
32,
32,
32,
32
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0
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PO_1001854235558536034586368 | 10018542355585360345863689668547833868571034617662338486913532517762509810617449507619091340108266532649875028272741116337685583721201486406790594987315307 | 2025-04-16T16:20:57 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.853111 | [
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[
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[
0.15668977,
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[
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[
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25.44837365
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] | false | null | null | null | null | null | 1.500913 | 0.727783 | null | CO_9334900728707436263098589 | 9334900728707436263098589483051766068829214416704081365445112761915867671179611595651612431263963612150616440679598439522875224247423985554654236334036702 | 2092006617741539642207667222586650727500894546146636131330217644244710318463480961552089732029886799623342453804100102518447149465475336444903547734874155 | [
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[
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true,
true,
true
] | C16H8O4S2 | C8H4O2S | A8B4C2D | [
"C",
"H",
"O",
"S"
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0.5333333333333333,
0.26666666666666666,
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6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
8,
8,
8,
8
] | 30 | 4 | 0 | [
0,
0,
0
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PO_1001806395163524582865478 | 10018063951635245828654782729213175321412449165571505938882290667925880784880076835195590952154454094842514338164787503566061762242129327048250197207713533 | 2025-04-16T16:26:45 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.534877 | [
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[
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[
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[
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[
2.1e-7,
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0
],
[
0,
0,
-82.57799572
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] | false | null | null | null | null | null | 0.98669 | 0.563823 | null | CO_1059652540013811159231780 | 10596525400138111592317801601450729644307747521311248369482839674341175432263568685162149134557436557179746902228015573692026822256077662206973626760684538 | 4004618255007785537914863337242784600207421661731850838311682542712549225462188983234686972184624075420565147954149129977723822627919816134332438677697523 | [
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[
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3.0438025,
3.094558875
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[
1.52190125,
0,
7.220637375000001... | [
true,
true,
true
] | Mn8O16Zn4 | Mn2O4Zn | A4B2C | [
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"O",
"Zn"
] | [
0.2857142857142857,
0.5714285714285714,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4053/MD_1312334167165316838384053.json | null | {"jid": "JVASP-9919_elast-0", "hash": "13123341671653168383840530598955713361711953790757739184678090910446877495012219131342071862004106727151696232181825126943660483288706473041592874797661838", "id": "MD_1312334167165316838384053"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001832070022518936979760 | 10018320700225189369797608713699424362852779086162872636793874520399548451083847289278323062627995338707553263174498370447770280634369059173623080358822181 | 2025-04-16T20:15:40 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.998022 | [
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[
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[
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[
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0,
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[
0,
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0
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[
0,
370.61002032,
0
],
[
0,
0,
303.2644768
]
] | false | null | null | null | null | null | 2.893181 | 1.61294 | null | CO_1180280769014622730093908 | 11802807690146227300939080482843834823959400177722819276923671506216782299581261310675155064804897913710469331874567065988638396627327662183746274226758113 | 1191613399574094263014431140056475427222168811799167538646671160237641046419886091250276320961044095049535860461041972838518723325610485896844824143259576 | [
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[
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[
0,
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0,
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[
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[
0,
1.7057949105350184e-17,
6.5895750049762745
],
[
1.34898969223... | [
true,
true,
true
] | N3PZn | N3PZn | A3BC | [
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"P",
"Zn"
] | [
0.6,
0.2,
0.2
] | [
30,
15,
7,
7,
7
] | 5 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8403/MD_1100405726284490526618403.json | null | {"jid": "JVASP-137033_main-0", "hash": "11004057262844905266184037107762773308904803960442549020819832346201199436246607580649827842328959013367370745688761904078174370151876215616423311904454599", "id": "MD_1100405726284490526618403"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001825438501829124894113 | 10018254385018291248941139020841758945333407936965836137815655604195995642183478542388608954109387820246657090619011513979615739445588992960286595078138441 | 2025-04-16T21:40:11 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.205569 | [
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0
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[
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[
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[
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[
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[
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[
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0
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[
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0
],
[
0,
0,
0.00280677
]
] | false | null | null | null | null | null | 0.001574 | 0.00082 | null | CO_3682686327290296620655563 | 3682686327290296620655563705959709379893750380200790477793031498055313266657961263213587165517698162775623080118424358438442876159732754169297452512571984 | 4408168460075610274330512691210374618839132395776681604831853761875499921300642393275764894504721699333670705294594440025049755451621721062944980405337248 | [
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[
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[
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] | [
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[
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6.0225835396977905
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[
2... | [
true,
true,
true
] | H12AlO12SbZn2 | AlH12O12SbZn2 | A12B12C2DE | [
"Al",
"H",
"O",
"Sb",
"Zn"
] | [
0.03571428571428571,
0.42857142857142855,
0.42857142857142855,
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1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 5 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4819/MD_6705561441708317390974819.json | null | {"jid": "JVASP-145726_main-62", "hash": "670556144170831739097481919975415498817504134436392700644812500268761383991512142606859714513714132037853103881040384062415826963086196221325542647400721", "id": "MD_6705561441708317390974819"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001895421113077475509388 | 10018954211130774755093889061420138675175578838932013844581222988095231228132912022888639594273326495509746923224526005961539402351286903993120361365024312 | 2025-04-16T16:55:04 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.258013 | [
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[
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[
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[
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[
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0
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[
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0
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[
0,
0,
0.56388515
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] | false | null | null | null | null | null | 0.008844 | 0.006633 | null | CO_2101850778328676472659687 | 2101850778328676472659687850790431931776978019301785290760573521463957240517821381233597951248093022352680497467618120521576776228218772553279997038710794 | 2162192208391515624796531061240289845632066311423692015023046936897856888275349309768903392318422609932357160134436787019293062238890662548977616590671375 | [
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[
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] | [
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[
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[
2.7197414711562073,
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1.0864476075
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[
3.132468114422451... | [
true,
true,
true
] | Br6U2 | Br3U | A3B | [
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] | [
0.75,
0.25
] | [
92,
92,
35,
35,
35,
35,
35,
35
] | 8 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5779/MD_8838145318466214829625779.json | null | {"jid": "JVASP-18356_main-7", "hash": "8838145318466214829625779595180870736131800124235896072532363149746198331495111325937981954426638831011856234257399869972808485132074208488038565814438516", "id": "MD_8838145318466214829625779"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001881109230605167783874 | 10018811092306051677838743837922056466929586553650963856588781769921036468808029226182082791183232447446995755527336533991398133843592956177248375505484738 | 2025-04-16T16:30:02 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.997157 | [
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0.17144824
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[
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[
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0.2179... | [
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[
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[
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[
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[... | [
true,
true,
true
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6,
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8
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PO_1001859905754190681540337 | 10018599057541906815403377481206111898735307685016752518627882717697025360358960664235305775280510410771535894035124196742708808455490835997867693590802588 | 2025-04-16T20:14:25 | DS_720rbshv96l1_0 | 1 | VASP | null | -6.980542 | [
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[
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[
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[
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true,
true
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PO_1001849631143794039600300 | 1001849631143794039600300975284267987238441634767990978702670571437150231135568298271865093901161210525810832889531083088174375246526120088439194250575541 | 2025-04-16T20:11:06 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.521473 | [
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[
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] | false | null | null | null | null | null | 0.000922 | 0.000614 | null | CO_2204293631663005301947918 | 2204293631663005301947918657025008370561350927787850020645411614382296813407901718501117476014431659727348864031372500714616698250044527547565328039495679 | 10279542869207006419139892867316598552640140751969322442005029023494765916937144634357259528927643337969370655447380579309205015994720404467133744792106790 | [
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[
2... | [
true,
true,
true
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37,
50,
9,
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9
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PO_1001824606583243560913472 | 10018246065832435609134729288878881230262118177120702778297004520051123526292973284922293413305461482402737991693270960508163334051882745284192474277190872 | 2025-04-16T18:14:17 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.040241 | [
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[
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] | false | null | null | null | null | null | 0.013027 | 0.009973 | null | CO_6961894424200498377926745 | 696189442420049837792674514999148277390910929100893007941373627183754002696277554847960688580115310667137767409220052452231949545583836733778252043073624 | 10780681789786732105386375716368557984774719076230050725807373662080740352550886907115115111432173922582676280441482906303646104475584923987739286901830398 | [
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[... | [
true,
true,
true
] | Br3PbRb | Br3PbRb | A3BC | [
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"Pb",
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0.6,
0.2,
0.2
] | [
37,
82,
35,
35,
35
] | 5 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5152/MD_7490485797755621540985152.json | null | {"jid": "JVASP-117853_main-62", "hash": "7490485797755621540985152483439080590978518796417671258651548043483019021441531350028388492543383232486629356733217370201899835649729200855036325460884343", "id": "MD_7490485797755621540985152"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001867718526056936374188 | 10018677185260569363741884130992918585822709287536536975011260042377498242457381091790708042416234514723919715909596552817699584476723710580387453469987069 | 2025-04-16T19:06:05 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.50012 | [
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0
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[
0,
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[
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[
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.086601 | 0.057734 | null | CO_3605338025593387358247216 | 3605338025593387358247216562737069198420073759641213906212668352039844386003325869286430707501938778129386239660958369339228721440238579378067221087703107 | 12097467251857449861645395747960459956208076436165111362900584683834520673353176034151735547797593910127545556713714899670533966610354271570238297807035681 | [
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[
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] | [
true,
true,
true
] | MgScSe | MgScSe | ABC | [
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0.3333333333333333,
0.3333333333333333
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12,
21,
34
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0,
0
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PO_1001778403036742859240531 | 10017784030367428592405315431809290646890137739555770021650394192599243674735376508010983281410979480963035207185909249930639083439402564268584344345723444 | 2025-04-16T17:47:41 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.520479 | [
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[
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[
0.00003634,
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[
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[
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] | false | null | null | null | null | null | 0.000695 | 0.000416 | null | CO_1087366044000895846889206 | 10873660440008958468892069795934631410305634814653676017636438426841800035667979184695577207494284498648037811933038093358565636055523600239811261203223749 | 8439107657523202776473954640333280725653201532399097525448850027075641804000154772734026652322797146493584172211103787699748404296337607131359296639546365 | [
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[
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[
... | [
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true,
true
] | Li4Mn4O16P4 | LiMnO4P | A4BCD | [
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0.14285714285714285,
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8,
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8,
8,
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0
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PO_1001744784255649975161494 | 10017447842556499751614942616111853920283158377928514522597366045119095625943807111877892801478130516502320633010303563755616578640569666641202760843866439 | 2025-04-16T17:30:41 | DS_720rbshv96l1_0 | 1 | VASP | null | 0.475128 | [
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[
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[
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[
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0
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[
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0.17466516
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] | false | null | null | null | null | null | 0.024505 | 0.006877 | null | CO_1282159526558509264828331 | 12821595265585092648283319776660890584891609974811667929765788426474386192053981078469455474652442058171590386130906867504501675905341474849834242162079007 | 11844860842430982229920092088898852911595454989462262571752381423032183788631092563022916420712502816698429510792279505165815159857415214224813550621700221 | [
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[
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1.730674... | [
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true,
true
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80,
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53,
53,
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] | 14 | 3 | 0 | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5776/MD_1131610601178454689965776.json | null | {"jid": "JVASP-3681_elast-16", "hash": "11316106011784546899657767617717356264054882818581888209863687004382689031049041329961853707422263215283594769845646337203955150822634309041863583261126501", "id": "MD_1131610601178454689965776"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001700452706249343806410 | 10017004527062493438064100198186525210318835129050846932321390082012793111889471736208514683053993571785943859657116352642781067063019504162274299568021946 | 2025-04-16T17:30:41 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.388156 | [
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[
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] | false | null | null | null | null | null | 0.005808 | 0.004777 | null | CO_1562067978859688378049170 | 1562067978859688378049170335963880152717190585784339347899623772011312631887862358235928369628236091656864713470465434438815855692573035166806960193741547 | 6514330289136336408894015710850958894485004832388901689680584244356061649451840328840061216924055364256549193413694788975173725986509173389331677282282814 | [
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[
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true,
true
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16
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0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7661/MD_2335488083893673648567661.json | null | {"jid": "JVASP-11157_main-10", "hash": "2335488083893673648567661743893015939982868700264367867965741901851972089464042409843668066657360622429135329957172493180468779579972350804504215316782975", "id": "MD_2335488083893673648567661"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001739876936642233215707 | 10017398769366422332157077582000065006990334190615036968591180631863702950521853728477740110594487926767271234991115164678085230001100806216724019532334431 | 2025-04-16T18:36:30 | DS_720rbshv96l1_0 | 1 | VASP | null | 0.991969 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1263788914598255609422603 | 12637889145982556094226031048700681703641128660834823122772010634413103826613070650146582466816240883804415417505873155725461389295124646777661069013306699 | 10622404226973485649201495711054507040619009315437425773587673140603733343922861643845824642897158198376184155562983526758035157533116416257608270427983145 | [
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[
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] | [
true,
true,
true
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0.25,
0.75
] | [
67,
19,
19,
19
] | 4 | 2 | 0 | [
0,
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0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9901/MD_9934784890381683118519901.json | null | {"jid": "JVASP-125850_main-5", "hash": "9934784890381683118519901237118466420740262894103892570651695788344779786187317925457102174702706410846556440928115087452992378948471173496185142482743097", "id": "MD_9934784890381683118519901"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001710671354819441917476 | 10017106713548194419174769714788499706548053814158813533155810537355645728912645393252697282300615280451394186470591954869989207927797569223812175020945892 | 2025-04-16T21:37:17 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.568881 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.062695 | 0.042444 | null | CO_1010071734479911360079254 | 10100717344799113600792542253927687195748272258150933891526238386264825101581556746988761287546836299568385077800997596566034938215100856820004981595562130 | 7726685588817914323632087103891911391208510551089340171810194741034036640078738398021537605545062319595535015989338709152921046841629536417347753355728246 | [
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[
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... | [
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true,
true
] | As4Mn4 | AsMn | AB | [
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0.5,
0.5
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25,
25,
25,
25,
33,
33,
33,
33
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0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5441/MD_5130676297465343175575441.json | null | {"jid": "JVASP-91857_main-2", "hash": "5130676297465343175575441783138562493090654315787845091292881985616362228849689452290431556951478830251145300627306364249584448119271175999138566584474783", "id": "MD_5130676297465343175575441"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001772068638477362157926 | 10017720686384773621579267591404712383342326970905335266828056535790978625093779924258497163286984936349613761995594859242797299967891500999598142551400752 | 2025-04-16T20:15:15 | DS_720rbshv96l1_0 | 1 | VASP | null | -1.969742 | [
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[
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[
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[
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0.... | [
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[
0,
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0
],
[
0,
0,
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] | false | null | null | null | null | null | 0.000932 | 0.000694 | null | CO_1171289347342364719185475 | 1171289347342364719185475388424026761973100224254242441524089593053826333875262505130487141390053498116185870291322455537068136204442256693967241390346486 | 4809382918646522277284554789794132215321756544735605324723944199364918127993359975817599770832261093988698366368044039109296805471206882323093407134500005 | [
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[
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[
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... | [
true,
true,
true
] | Bi8Se12 | Bi2Se3 | A3B2 | [
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0.4,
0.6
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83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"id_prop_2790"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3981/MD_1102457561521851557353981.json | null | {"jid": "JVASP-5215_main-63", "hash": "11024575615218515573539813843586495499714903660239571208303328257006927704788996113752157377021558908245988299674541245990674083616867836059572315022460833", "id": "MD_1102457561521851557353981"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001708275367097635546859 | 10017082753670976355468590941500778714156414289507464519128757521735596909947755321573647356351672601958680641486723731741662523737412328774721042232914382 | 2025-04-16T18:52:56 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.029179 | [
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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] | [
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0
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[
0,
6.09464184,
0
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[
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0,
6.23750035
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1272714371391744122803842 | 12727143713917441228038429476473061698266123390257259928981833275270943739105173658218206989114700741378514704819175452078293642071974840220808005122281243 | 12357255504851822272805501579756274843352935425167277934840581496621591013196263589228046208319455288755760001292981052350730443681778032821533471285202318 | [
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[
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[
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] | [
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0
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[
0,
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1.786222945
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[
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0,
1.786222945
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] | [
true,
true,
true
] | Fe2Ni2 | FeNi | AB | [
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"Ni"
] | [
0.5,
0.5
] | [
26,
26,
28,
28
] | 4 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2419/MD_1089934353666463425642419.json | null | {"jid": "JVASP-20628_main-1", "hash": "10899343536664634256424190165160141035348699332076515923626201576521040307064382765418536678830011190224179038805297964958153466926309173465969543175600402", "id": "MD_1089934353666463425642419"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001719256364939671582518 | 10017192563649396715825186751855918141724016197839785275807981622315458631405839284946610712023960905539333264860929754214603960530797853222430397632651415 | 2025-04-16T16:28:49 | DS_720rbshv96l1_0 | 1 | VASP | null | -6.062308 | [
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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
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[
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] | false | null | null | null | null | null | 0.042092 | 0.031569 | null | CO_9433989769371156132488748 | 9433989769371156132488748369207709898287227828731966087733576817079964532554343418069940885998959897982022214295046420303513989658965506865782029896802352 | 11517083179076264118296613356117817084764463913146446686019906069919765123842655385963272058263278574423985509603425783284663522222492023425219348799343998 | [
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[
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] | [
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1.0632792425
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[
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true,
true,
true
] | Ru6V2 | Ru3V | A3B | [
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] | [
0.75,
0.25
] | [
23,
23,
44,
44,
44,
44,
44,
44
] | 8 | 2 | 0 | [
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0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5147/MD_8365930532057747304145147.json | null | {"jid": "JVASP-39559_main-2", "hash": "8365930532057747304145147253187940786304123723943233278057879853540254658617319597407391309734168370178266707829595809373448924067549038640230421960098983", "id": "MD_8365930532057747304145147"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001735282931198211058336 | 10017352829311982110583361441137129906273458865234084029219370211612908553109320300112615609618160837515155172148462832141202878045080029190932471847955851 | 2025-04-17T18:48:22 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.970486 | [
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[
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[
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[
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-0... | [
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[
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0.11554608,
0
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[
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0,
0.07197122
]
] | false | null | null | null | null | null | 0.010448 | 0.007232 | null | CO_3599322141421293131217388 | 3599322141421293131217388561731193400367953327675658429715424232331062482019405164196342453362131308675272015864995940264658121151975305607290600622470136 | 4868597813518715853423035518458263845126179208350259113968690107588974431723339662579198656200061096055720937067588495576523339737362674494894817314496766 | [
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[
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8.1654... | [
true,
true,
true
] | Fe4I12K4 | FeI3K | A3BC | [
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0.6,
0.2
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19,
19,
26,
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26,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 3 | 0 | [
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0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6580/MD_9964253144934197181866580.json | null | {"jid": "JVASP-144849_main-23", "hash": "9964253144934197181866580088567650373957144772380182111906697224656568971904507952508441144725641961607200215590561196034485696824493256417041804942091994", "id": "MD_9964253144934197181866580"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001725103857083599461649 | 10017251038570835994616496654174734703822878689018103914903708698536322314422321567723011857531211753191691741382935987389012009427896484970708702399221655 | 2025-04-16T21:27:46 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.219153 | [
[
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[
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[
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[
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] | false | null | null | null | null | null | 0.103346 | 0.033729 | null | CO_1333397138434782472406990 | 13333971384347824724069901835821600029329284278283077214906087064633694413296005455511458219019864596402688361901388096184157095474956569812619776710536550 | 78001806238041649606666446183944350575333036938950616179028641717950265233347411897496710652578049104429690445744029560496683969215210006872730816745540 | [
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[
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[... | [
true,
true,
true
] | C11H20O4Ti | C11H20O4Ti | A20B11C4D | [
"C",
"H",
"O",
"Ti"
] | [
0.3055555555555556,
0.5555555555555556,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 36 | 4 | 0 | [
0,
0,
0
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"id_prop_171040"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5387/MD_3041437153535335255685387.json | null | {"jid": "JVASP-112026_main-250", "hash": "3041437153535335255685387445782281752683900193007537152867446182114415527545965321760865582546879108000989917630678022512116581897961247376346276589709574", "id": "MD_3041437153535335255685387"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001782096831726637107999 | 10017820968317266371079991344652754000943207931996214620852603837134839711745702185027088566897799077807024650690783455150693744670920136817725009993993425 | 2025-04-16T17:31:19 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.042124 | [
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0
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[
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[
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[
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0
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[
0,
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] | false | null | null | null | null | null | 0.026505 | 0.017481 | null | CO_1255730996977754316771508 | 12557309969777543167715083601859400932419436292041671528830789799874820189823201120293975841678102043326225016960811638220092820151842311177558807801456514 | 11753036915977888595870287333180549768025473695407992667466931152944866459223594503540505874437624438350817828182209161281841552272276796869870936579936332 | [
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[
3.8028427544332413,
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0
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[... | [
true,
true,
true
] | Cd3Cu3Pr3 | CdCuPr | ABC | [
"Cd",
"Cu",
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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48,
48,
48,
29,
29,
29,
59,
59,
59
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0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5613/MD_1487263981434709355545613.json | null | {"jid": "JVASP-150432_main-9", "hash": "1487263981434709355545613092800522344074261750889894286403317824292086671827787384689153951824702348603712303465337438523369768380627957687677944375009158", "id": "MD_1487263981434709355545613"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001709585089124766749300 | 10017095850891247667493004012494077970492304929018179878911754995252531430237223096793155183004620676429735635836986814098789633904432357122760278566670728 | 2025-04-16T16:10:07 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.662354 | [
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[
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[
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[
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[
0,
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.001164 | 0.000639 | null | CO_8746552489149595433933209 | 8746552489149595433933209510287040875853575362075210033470404537908550817808751799922211067734203246156605456847531547434366951765747705351018524796404472 | 9933571168810439636154184050753957018585160229584753889267076476260581800079655830237107190135455608912732759016222877914707023518399435495228877116274839 | [
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[
2.20850842,
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10.213712196... | [
true,
true,
true
] | Sb5Th | Sb5Th | A5B | [
"Sb",
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] | [
0.8333333333333334,
0.16666666666666666
] | [
90,
51,
51,
51,
51,
51
] | 6 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0223/MD_1287497619753656417080223.json | null | {"jid": "JVASP-124706_main-28", "hash": "12874976197536564170802232563661406089368219481166337776444885866701589697547346729891134257142732039771030726185552129570624404750230665364015679172448931", "id": "MD_1287497619753656417080223"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001758510141811504689168 | 10017585101418115046891680226125905421521294335467133900003260941369146945697287314363749700602250185596273571679221206003304609532628872906830118013548133 | 2025-04-16T21:13:01 | DS_720rbshv96l1_0 | 1 | VASP | null | -0.528829 | [
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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[
0,
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0
],
[
0,
0,
-7.34517228
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1288631456654261770218830 | 12886314566542617702188309284383291559976649492789690975645212240866331802373813446847125972987624802449692106745120978094838996115499470602056893237248255 | 1315689153484338751929091037469839747171904789764282513913327857492617416042878470399133343162812753432303642094838428095688165737818629887267921939491353 | [
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[
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[
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2.7678645,
0
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[
0,
0,
0
]
] | [
true,
true,
true
] | CrSr3 | CrSr3 | A3B | [
"Cr",
"Sr"
] | [
0.25,
0.75
] | [
38,
38,
38,
24
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"id_prop_37265"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5108/MD_1229764539503363148315108.json | null | {"jid": "JVASP-37600_main-0", "hash": "12297645395033631483151089228031197746442575389701125799984974789305176299851497874947095034219725195469965425964246138532532561473714212454863575784790028", "id": "MD_1229764539503363148315108"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001725050568899913862857 | 10017250505688999138628578647691701343495682635601528332137628213069845638168270668611095450401477420654677917890010773628043324555265291532572282942224839 | 2025-04-16T22:03:29 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.857859 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] | [
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0
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[
0,
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0
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[
0,
0,
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]
] | false | null | null | null | null | null | 0 | 0 | null | CO_8472691723078432634035117 | 8472691723078432634035117906230986203180274289432014387545429115156684935074312983991266256464436568260983438839600732592993420651823068600561700393232129 | 3186864795478099441547915718835714628620389391589449337538177122215385982033953598671902712475700512999608691046435591141775683754729079318114198074103195 | [
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0
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[
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0,
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[
0,
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[
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[
-2.81533794,
-2.81533794,
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]
] | [
true,
true,
true
] | MnNiP | MnNiP | ABC | [
"Mn",
"Ni",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
28,
15
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1908/MD_2555470379095529258721908.json | null | {"jid": "JVASP-78826_main-1", "hash": "2555470379095529258721908876540528923115757494280166707165490494839394636553479282843610478783455153770388136919300470874946511426783672234726962644228018", "id": "MD_2555470379095529258721908"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001749918600054265361528 | 10017499186000542653615280305470917638652440954627083725375657052505776974556389498907064964919816844298192857239234018727347604360416252690291628476787810 | 2025-04-16T18:08:14 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.179492 | [
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[
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[
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[
0.16526774,
0.2250... | [
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[
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0
],
[
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0,
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] | false | null | null | null | null | null | 1.094934 | 0.296271 | null | CO_6412531225593966877178419 | 6412531225593966877178419688041356980538515389957191263548747983256982550919688523367564521262976449590763049490319045136550985626743458588686322655013808 | 3469991723788849413780233403013223371073925935150652009640293539324354953146451295706228034997637924153378793113338532785437992653012260331277818021400908 | [
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[
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[
6.5502065465,
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2.071148912144
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[
8.573807840526... | [
true,
true,
true
] | O20Si4Yb8 | O5SiYb2 | A5B2C | [
"O",
"Si",
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0.625,
0.125,
0.25
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70,
70,
70,
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70,
70,
70,
70,
14,
14,
14,
14,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_65777"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8365/MD_2067932243073677109768365.json | null | {"jid": "JVASP-22959_main-0", "hash": "2067932243073677109768365594310375988978941751427950337219061746544649462634446891176490466033992975078416300284591205925922351703137347066223964708694355", "id": "MD_2067932243073677109768365"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001743892544420560546646 | 10017438925444205605466469777284120632151351998328940227801188891117516311528168944905628276312409571442073661890749637022035623299954254865047932482053180 | 2025-04-16T21:51:00 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.050207 | [
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[
0,
0,
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[
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0,
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[
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.13686 | 0.09124 | null | CO_1192965944076553091493976 | 1192965944076553091493976315579674359663312965085596807562462106434462201167147591053986447352262596605438851004095018276600315550546786507898182981965802 | 10075143590649894528507752001858509699406487347060091670157312318169556022688972161494230929848486524104068872907377967006141729581210110192279559837167858 | [
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[
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6.216236
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] | [
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[
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[
1.88025,
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4.646766950956001
]
] | [
true,
true,
true
] | HfSe2 | HfSe2 | A2B | [
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] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
34,
34
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"id_prop_4487"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2139/MD_7262037183249458865222139.json | null | {"jid": "JVASP-216_elast-19", "hash": "7262037183249458865222139481541761031679405841729675935930245435173544273918948702235243501039602676609052778228895549044738025827526731194224624281565378", "id": "MD_7262037183249458865222139"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001749864123899289330146 | 10017498641238992893301464787661077597405247993258710231753713821795843717154877496615030507608853374499793483711673771676183259504743432027958276701120057 | 2025-04-16T17:50:00 | DS_720rbshv96l1_0 | 1 | VASP | null | -5.135734 | [
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[
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[
0... | [
true,
true,
true
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0.4,
0.4,
0.2
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14,
14,
45,
45,
90
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0,
0
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PO_1001723623892717326648580 | 10017236238927173266485802083192042380612922153112043928653927504489222540690642512128905297634610936919727019602483795685400044615200287956002580199750407 | 2025-04-17T18:16:17 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.64705 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_3392359185843331975087519 | 3392359185843331975087519128753714589938312519155631242594165984489156762264414696982785062549567244612408071323667900817546305792768227419575796793072560 | 1745152702367156557942011301750342260436143275777762027809857615324308699887087755241275083479039285295865227603329168347328833425000359538355755060257881 | [
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[
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... | [
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true,
true
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"Pt",
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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25,
25,
25,
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51,
51,
51,
51,
78,
78,
78,
78
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0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2131/MD_1266535861267495855902131.json | null | {"jid": "JVASP-56818_elast-0", "hash": "12665358612674958559021319253162313679044436474473770159191436814041293417429223673449438480989241683141203701748751781382945871148564719569349798329837390", "id": "MD_1266535861267495855902131"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001792588024712296753619 | 10017925880247122967536196683839068153294110244104207634476032409708227903644531608081706053525916899254974703633192398001657367186051458846495153085647026 | 2025-04-16T21:22:14 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.101893 | [
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[
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0
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[
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0
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[
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[
0,
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1106405108885801872740741 | 11064051088858018727407412212876934454502423055419710184306083801473189720656188008707381023442322706208283812646515508785527231162871230040702420798258160 | 7222087110660195095768302281946307387049270460909757608543779103228269947739749288354885510870104052267902894850923252981842129629930445202450037550087878 | [
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[
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[
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] | [
true,
true,
true
] | Rh3Se | Rh3Se | A3B | [
"Rh",
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] | [
0.75,
0.25
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34,
45,
45,
45
] | 4 | 2 | 0 | [
0,
0,
0
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PO_1001789785509258583429700 | 10017897855092585834297004328710268879422711055454037255032401330278949767756892061051897064981237663176604785312404759937824048943806611142768331408880271 | 2025-04-17T18:06:06 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.636044 | [
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[
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[
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[
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[
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-0.0215585
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] | false | null | null | null | null | null | 0.008836 | 0.003315 | null | CO_2018228349076959054233092 | 2018228349076959054233092401048993307552800265328333966700887465709869107728792730218186360715696648446374362665796582321499845213617489864661656501764963 | 9939216369707244044011012188018344086755101100696329392164969927359885218142756582830015392367587681055110595818731152375238136523396838643684526006704360 | [
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[
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[
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[
... | [
true,
true,
true
] | Co4O8Rb10 | Co2O4Rb5 | A5B4C2 | [
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"O",
"Rb"
] | [
0.18181818181818182,
0.36363636363636365,
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27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8514/MD_1223359453965680908108514.json | null | {"jid": "JVASP-88049_main-13", "hash": "12233594539656809081085146451546566050941366090847338205020675062402168883134193648857995257522959539915814539406699034121524425326718388389283401887988736", "id": "MD_1223359453965680908108514"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001767214716651715757638 | 10017672147166517157576386869387417613161608491728181842141665635404122420153837878019341892480319539501658178468171564613401438132057775797207980307461929 | 2025-04-16T20:58:52 | DS_720rbshv96l1_0 | 1 | VASP | null | -4.039011 | [
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[
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[
4.59976671,
0.652... | [
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[
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0
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[
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76.65048577
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] | false | null | null | null | null | null | 5.320227 | 2.421783 | null | CO_7991568541664224993861780 | 7991568541664224993861780354361091869946315828749905133124426209526136904505509017557505387485425911722306118740145598572653524559197098958791148044377929 | 10666709135916591725069113255242966730716847419925157314796062506466536007241859841496355463756021396754952789710511724303968140423667656807572965424024514 | [
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[
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[
1.6... | [
true,
true,
true
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0.2,
0.6,
0.2
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24,
24,
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9,
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9,
9,
9,
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9,
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9
] | 20 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1280/MD_3061776516455038892441280.json | null | {"jid": "JVASP-59181_main-1", "hash": "3061776516455038892441280525286017648062892690028617904502229922062098501882930984440551343948414241813113164249469295578102134311290105332335440471638910", "id": "MD_3061776516455038892441280"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001768842050984555421651 | 10017688420509845554216512706326401556138746441185485691587628089182548252716670581330567071288805109779861073909004728285171117915438963581097800044903376 | 2025-04-16T15:44:14 | DS_720rbshv96l1_0 | 1 | VASP | null | -3.02258 | [
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[
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[
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[
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[
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0
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[
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0,
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] | false | null | null | null | null | null | 0.102637 | 0.027211 | null | CO_7583261945318352618283861 | 7583261945318352618283861443425701135503950332039275477901767033714818802872507391163970425089991063745225908125841179484713415914387983589702350316728052 | 392130894161481133071473992686364367383077288298046995085430723851358732207638917364492537168569125086693195984293844608923418007527369891809249365259545 | [
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[
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[
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[
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... | [
true,
true,
true
] | Be2Bi2Y4 | BeBiY2 | A2BC | [
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"Bi",
"Y"
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0.25,
0.25,
0.5
] | [
39,
39,
39,
39,
4,
4,
83,
83
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"id_prop_293265"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9908/MD_5678171752447625977249908.json | null | {"jid": "JVASP-68766_elast-15", "hash": "5678171752447625977249908095108084649563478052060640567042920554694678355163906551702039744460734419629252574768686039828859276628659161572257464486766300", "id": "MD_5678171752447625977249908"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001784141612114882123155 | 10017841416121148821231552726872542165276160395903016649185264699985632258964686204556421408117716078192495221657586528903290495491476594865053050461648004 | 2025-04-16T17:27:48 | DS_720rbshv96l1_0 | 1 | VASP | null | -2.437992 | [
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[
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[
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[
0.00... | [
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[
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0.74190158
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[
0,
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2.08340879
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] | false | null | null | null | null | null | 0.877221 | 0.145898 | null | CO_1259680888913301024387743 | 12596808889133010243877433213001940035289630737612388442296976434154141413209458771122228661201060901741185535936641225363563424244716311088396903868992281 | 8536329485082563441120255091310477420703469377475889048849641681098833049269892822147871890886428728818701278889143577237198077688488503808627624145341740 | [
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[
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3.0664... | [
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true,
true
] | Hg4O8S2 | Hg2O4S | A4B2C | [
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0.5714285714285714,
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80,
80,
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Cite this dataset
Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8
Cite this dataset
Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_720rbshv96l1_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
JARVIS ALIGNN FF
Description
The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kamal Choudhary, Brian DeCost, Lily Major, Keith Butler, Jeyan Thiyagalingam, Francesca Tavazza
Publication
https://doi.org/10.1039/D2DD00096B
Original data link
https://ndownloader.figshare.com/files/38522315
License
CC-BY-4.0
Number of unique molecular configurations
304146
Number of atoms
3178329
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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