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 string | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types string | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1002446662750574048787786 | 10024466627505740487877868060605140433235022488221240630461795266602266493053943391141152939460322501237130327468009220196421315289560111395060635240171313 | 2025-04-16T20:03:41 | DS_pv1f3dlo5dsc_0 | 1 | VASP | SCAN Structure Optimization | -367.707601 | [
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PO_1002479012145067759191579 | 10024790121450677591915795709772471749137373693661326270086407986382633629669161904197334928306932145243400456172359158659425586125783735679819385457323148 | 2025-04-16T21:17:28 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -287.355763 | [
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13.514801... | [
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true
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PO_1002415225459514601838587 | 10024152254595146018385875191221096681799657718252628608881222327561538736919087800799328113988664095976700880630693523711175120969794817641600678226120755 | 2025-04-16T21:13:40 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -519.089687 | [
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1.2... | [
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true
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PO_1002471203027242966018603 | 10024712030272429660186032037273043349098962157153958948307621880445421781130434047229793396585661503099207546278888841514040137790722370658105375830551196 | 2025-04-16T21:12:08 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -76.742842 | [
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[
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[
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... | [
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true,
true
] | As2K2Ni2O8 | AsKNiO4 | A4BCD | [
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0.14285714285714285,
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] | [19, 19, 28, 28, 33, 33, 8, 8, 8, 8, 8, 8, 8, 8] | 14 | 4 | 3 | [1, 1, 1] | [
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] | null | data/MD/3341/MD_1016688837582163007193341.json | data/MD/0486/MD_2298140905800096762570486.json | null |
PO_1002413484157987726708113 | 10024134841579877267081138410069731661252984495356374169025133865576498615526578163761554117892472162132298194711421852629507826654986140630035352827021372 | 2025-04-16T21:21:56 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -104.465144 | [
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[
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[
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2.7205... | [
true,
true,
true
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"O"
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] | [12, 27, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9] | 19 | 4 | 3 | [1, 1, 1] | [
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PO_1002472753464229465185501 | 10024727534642294651855016870614377937546572545335466423323490261663481125707410758935571170083464028084455738157909697237652757270062822552116018525451846 | 2025-04-16T19:56:50 | DS_pv1f3dlo5dsc_0 | 1 | VASP | SCAN Structure Optimization | -54.106927 | [
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[
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[
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3.... | [
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true,
true
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[
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true,
true
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0.5555555555555556,
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PO_1002428445065814566915189 | 10024284450658145669151897386006169373919808387288713641149494070361068750272871337223237127645267763663548624497315475931192177802781996831250327591046985 | 2025-04-16T21:52:07 | DS_pv1f3dlo5dsc_0 | 1 | VASP | R2SCAN Structure Optimization | -859.408924 | [
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[
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true,
true
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PO_1002451262308114679773470 | 10024512623081146797734702356670802405169272120238186550948909600140952106812608759383900354027733126442973242146295522269756054094616595271975385609813290 | 2025-04-16T21:14:40 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -165.054786 | [
[
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[
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[
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true,
true
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PO_1002475402471631759594037 | 10024754024716317595940376066106448529442111473726480099088649789824651643263858426178922167475430422270877455463866653319664570020560455379327006295624079 | 2025-04-16T21:51:00 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -43.971499 | [
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[
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[
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1... | [
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true,
true
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PO_1002499630085304408227307 | 10024996300853044082273074248695230393718003627842978166245722692536869975561121271992716109961765654423019622944112717994757171362769137952326424647281618 | 2025-04-16T22:03:29 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -418.177188 | [
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[
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] | null | 5.507 | unknown | null | null | null | 26.076194 | 6.297717 | null | CO_9408347512524797062907286 | 9408347512524797062907286687531915025777643764360456836525909250417974681616040256082204135556309468259442106951068825541297707705315362110702504132019452 | 7089805981428961295595112754950315049048916642144499976937292833157265515098091392049589314798473673876414388022954469149069530672801747464137826828766437 | [
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[
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true,
true
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PO_1002412723008437302351086 | 10024127230084373023510865290409321015583973641013191647212197166883918810972424897296592568617335848722051911166414698425988737227467534130386971358167935 | 2025-04-16T20:04:51 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -160.92195 | [
[
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[
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[
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[
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[
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[
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] | null | null | null | null | null | null | 0.085837 | 0.020482 | null | CO_3246590532976985058739751 | 3246590532976985058739751157202744805139238282378293665469202361649245846286921783904139986076350686889862296094339811724217216759396358884141981668877051 | 11430506464733995907705401031103771572012308595355680792540234825261412717612333904953886811045878198587733040395800146247655623462851076754783004727641592 | [
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[
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[
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[
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[
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[
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[
6.91199385,
2.13263662,
1.30363012
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[
10.44625571,
6.31586497,... | [
true,
true,
true
] | Cr2Li6Mn4O12 | CrLi3Mn2O6 | A6B3C2D | [
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0.08333333333333333,
0.25,
0.16666666666666666,
0.5
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PO_1002473796936163620968054 | 10024737969361636209680544047222168087455583111156164492888579045173764437729688793862245801221297580426610612905893827327763686201385642956390114527827322 | 2025-04-16T21:13:01 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -380.078652 | [
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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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] | null | 3.2042 | unknown | null | null | null | 0.412114 | 0.152182 | null | CO_5784979588309730874834455 | 5784979588309730874834455894817727663479538678125120411542285913541926795408190730794029678208798390370511361259965648110179759080369471178152762915748693 | 5365329261717743671733676247055113398196888703436945563035949920292339579758853538537158078564734923201756904231453011963196671270505157377219487510216443 | [
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[
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[
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... | [
true,
true,
true
] | As8K12Nb4O36 | As2K3NbO9 | A9B3C2D | [
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0.2,
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PO_1002470797071722501293615 | 10024707970717225012936156511608031161902310909680808178341718832078812306850957068923288540694906717159655343342942424831458707589391792009002953679028368 | 2025-04-16T21:13:01 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -15.322627 | [
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[
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[
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[
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] | null | 0 | unknown | null | null | null | 0.080907 | 0.05282 | null | CO_1873979241907358029264876 | 1873979241907358029264876402560817334086079951144736519251305398666720664475699698084863088502650223019700870506906348347529374429090169860208060957474089 | 4702226976199562762293465869054302519641997388720456567044892989804498304975527706342599397249707541533887035677205703249415764034895603187894830216472068 | [
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true,
true
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0.125,
0.75
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true
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[
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2.333718... | [
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true,
true
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[
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1.... | [
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PO_1002422782203153050142760 | 10024227822031530501427609500868344319759455623214405063626841489667391679557272206487030186363665341843394708963531717217603322846714861605753248675685266 | 2025-04-16T17:17:43 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -182.166034 | [
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[
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true
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... | [
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true,
true
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] | null | 4.4446 | unknown | null | null | null | 0.028693 | 0.013257 | null | CO_9824515494312932738492480 | 9824515494312932738492480374643204372565852805411952392989634675957474853614665074425030404180527721948987875767137639345304182472745154167506863997457439 | 12629379840516318016853577209420542394160767561293553721010328723610202017608800084911364988415882038532958871787828051406968470981388961399339690553730706 | [
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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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[
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[
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[
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... | [
true,
true,
true
] | Cs4F4O8S4 | CsFO2S | A2BCD | [
"Cs",
"F",
"O",
"S"
] | [
0.2,
0.2,
0.4,
0.2
] | [8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 16, 16, 16, 16, 55, 55, 55, 55] | 20 | 4 | 3 | [1, 1, 1] | [
"mp-6368-0-23"
] | null | data/MD/1753/MD_3282392201513746441591753.json | data/MD/0250/MD_1113100878696331801290250.json | null |
PO_1002454943833664780965989 | 10024549438336647809659896658938016877037604214376389858661965455721886847067092818951439213898040101505908698167685873412298543904903160709786737251113798 | 2025-04-16T18:57:04 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -183.483047 | [
[
0.14249027,
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[
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[
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[
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[
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[
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] | null | null | null | null | null | null | 4.191545 | 1.119071 | null | CO_9999509589985971202126104 | 9999509589985971202126104753789507041255254739588080126515311622402151678288482452105504225688731230638054597527834487389821418544763846860647961372000766 | 1826027291043093768713625254622549524234245253923580235137826733459255544738774191085701040263117876082367412304546057500222377380299501205035906491342787 | [
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[
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] | [
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[
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[
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[
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[
2.34781169,
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[
1.7364118,
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... | [
true,
true,
true
] | Ca2Co2O16P4Sr2 | CaCoO8P2Sr | A8B2CDE | [
"Ca",
"Co",
"O",
"P",
"Sr"
] | [
0.07692307692307693,
0.07692307692307693,
0.6153846153846154,
0.15384615384615385,
0.07692307692307693
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"mvc-3004-1-3"
] | null | data/MD/2227/MD_6505184317751754356432227.json | data/MD/8359/MD_1331173801242539965078359.json | null |
PO_1002487799739496386180362 | 10024877997394963861803624411806753806045756863260702268023916076681315496055736692791387215055754779792972751098066968463677128499899527856222684317205686 | 2025-04-16T20:26:41 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -156.955491 | [
[
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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
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[
0,
0,
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] | null | null | null | null | null | null | 0.067472 | 0.029491 | null | CO_6752233148748808541588325 | 6752233148748808541588325151087415959105902122569613645844683125824746312471935568415977993854276056985756233296818692118037523479300855907366766647906412 | 2846428782798413839791219124974052636714131117309330992579499093659898592118508971634891998508861644402011013958574880334735991453544226235810155307353168 | [
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[
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10.11571199,
0
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[
0,
0,
13.59716352
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] | [
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[
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[
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[
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12.59902335
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[
3.37107448,
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... | [
true,
true,
true
] | Nd6Pd12Sb10 | Nd3Pd6Sb5 | A6B5C3 | [
"Nd",
"Pd",
"Sb"
] | [
0.21428571428571427,
0.42857142857142855,
0.35714285714285715
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"mp-542565-0-3"
] | null | data/MD/4402/MD_1206587023490510571154402.json | data/MD/5877/MD_3941014979286707846595877.json | null |
PO_1002410854882799205598369 | 10024108548827992055983690257896438465751498145068696577987594170948012908923669261672168829838502487464240002707836753292489381049590333853403432758837809 | 2025-04-17T18:16:17 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -162.719987 | [
[
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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
],
[
0.006194545140125914,
0,
0.017712014662796906
]
] | null | null | null | null | null | null | 0.090975 | 0.036155 | null | CO_9647739195987752242915581 | 9647739195987752242915581973299083105504120418477760492088168019957447923440643748989622918019624828929321226268135200610473609336054025920571883675798765 | 4912989605337583239972237950384625854677341340212167900139061601688710852228941928711603156479669288260080873665720701997278485798675727631681015351842111 | [
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[
0,
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0
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[
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10.21816244
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] | [
[
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[
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[
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[
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[
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2.17762751,
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],
[
1.93136565,
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... | [
true,
true,
true
] | In2Na2O16W4 | InNaO8W2 | A8B2CD | [
"In",
"Na",
"O",
"W"
] | [
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] | [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 11, 11, 49, 49, 74, 74, 74, 74] | 24 | 4 | 3 | [1, 1, 1] | [
"mp-25649-0-0",
"mp-25649-1-21"
] | null | data/MD/8807/MD_6867377351360621462468807.json | data/MD/9378/MD_5367756402577765242779378.json | null |
PO_1002421412105356741780378 | 10024214121053567417803784842614863236919711216730764279644868626209316407572416079991648822575686725416446605188227542961416596607797863103985522535638222 | 2025-04-16T21:30:02 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -16.125497 | [
[
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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
],
[
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-0.2411... | [
[
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[
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0
],
[
0,
0,
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]
] | null | 0 | unknown | null | null | null | 0.623437 | 0.50681 | null | CO_3289290780228450952823754 | 3289290780228450952823754837825912417789182371660671255928096174634054529584295234586943795690500002669448127691139960133581701341010531761878449718715114 | 9954022665121710423866384807180965133413321561025092603541266650890577745224774803361988987222473328670900674478961760841251925373290348072554929151686523 | [
[
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0
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[
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0
],
[
0,
0,
3.47111527
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] | [
[
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[
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[
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[
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[
-0.75539119,
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2.60333645
],
[
5.80280025,
0.7145017,
... | [
true,
true,
true
] | CCsMg6 | CCsMg6 | A6BC | [
"C",
"Cs",
"Mg"
] | [
0.125,
0.125,
0.75
] | [55, 12, 12, 12, 12, 12, 12, 6] | 8 | 3 | 3 | [1, 1, 1] | [
"mp-1100172-1-33"
] | null | data/MD/6326/MD_3141858145564916960776326.json | data/MD/7888/MD_3053135854796714858527888.json | null |
PO_1002432394805480538020034 | 10024323948054805380200348068004643491644580255889212273464040816885004613141259455022860449074441080550229073939162030688799107112315900560173978392466853 | 2025-04-16T20:29:44 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -168.967172 | [
[
-0.02439226,
0.03455374,
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],
[
-0.00683801,
0.06991285,
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[
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[
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[
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],
[
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0.02497... | [
[
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[
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],
[
0.012778553708877087,
0.011126969878700654,
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]
] | null | null | null | null | null | null | 0.087017 | 0.048484 | null | CO_1703388587246372733822314 | 1703388587246372733822314092355371235002618278900524937878704116817816661299470367718503237841921164299025853746866537442436111863713023207181722420568079 | 4428847607636952998693948434081502225238341987745669428854478168662927276745288453436715508991673074520338551091051632985964339555998528899603211399614862 | [
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[
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0.0018578,
10.12560384
],
[
5.7300656,
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2.04143664
]
] | [
[
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6.08292301
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[
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[
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[
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2.04038874
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[
2.85982001,
0.00084256,
4.0480338
],
[
0.72328436,
2.77942751,
... | [
true,
true,
true
] | H12Cl4Cu6Ni2O12 | Cl2Cu3H6NiO6 | A6B6C3D2E | [
"Cl",
"Cu",
"H",
"Ni",
"O"
] | [
0.1111111111111111,
0.16666666666666666,
0.3333333333333333,
0.05555555555555555,
0.3333333333333333
] | [29, 29, 29, 29, 29, 29, 28, 28, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17, 17, 17, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 36 | 5 | 3 | [1, 1, 1] | [
"mp-1317152-1-11"
] | null | data/MD/4743/MD_5013447533854184279494743.json | data/MD/3734/MD_5701870287619458068933734.json | null |
PO_1002437698786427455391406 | 10024376987864274553914061035168052095841059448974440037296532258774967161961532077639476856855439322835590980505555652216662690444981760632882174147422996 | 2025-04-16T21:27:46 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -242.424516 | [
[
-0.0156833,
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-0.02025013
],
[
0.0156833,
0.0226612,
0.02025013
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[
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[
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0.06319228,
0.00860824
],
[
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-0.04616162
],
[
0.03876105,
0.0366491... | [
[
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[
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0.001719802526280878
],
[
-0.00436158786071334,
0.0017198024014506955,
0.004571861744145605
]
] | null | null | null | null | null | null | 0.215971 | 0.099828 | null | CO_1051691059308798291656017 | 10516910593087982916560178042842856639176597599198186466049307120326112415848675314141496202674285926748317205377228599906139927165552991453276928109962390 | 4221756683596309714191527746392285951525684910652555342932444893117425345366445201503546088220170422300397334559873750092413206612461669732828448706945112 | [
[
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3.32079833
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[
0.21904968,
2.09512487,
-10.68279254
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[
-1.03802879,
-16.38013868,
2.61973213
]
] | [
[
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[
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1.36916654
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[
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[
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-15.03016819,
-3.33013233
],
[
-6.03618344,
-5.92911545,
-6.12684964
],
[
-4.09028852,
... | [
true,
true,
true
] | C16Br8O8Pt4S8 | Br2C4O2PtS2 | A4B2C2D2E | [
"Br",
"C",
"O",
"Pt",
"S"
] | [
0.18181818181818182,
0.36363636363636365,
0.18181818181818182,
0.09090909090909091,
0.18181818181818182
] | [78, 78, 78, 78, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 35, 35, 35, 35, 35, 35, 35, 35, 8, 8, 8, 8, 8, 8, 8, 8] | 44 | 5 | 3 | [1, 1, 1] | [
"mp-1199674-0-41"
] | null | data/MD/4667/MD_6492270842154483602094667.json | data/MD/6950/MD_9923255799011248939036950.json | null |
PO_1002465636660288509052665 | 10024656366602885090526657439271179442100936833739462259334984136659816137771262608863433564323259762765392366051360907094540730684078189398255933623251681 | 2025-04-17T17:45:49 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -62.911228 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0,
0
],
[
0,
0.015506531538073983,
0
],
[
0,
0,
0.015506531538073983
]
] | null | 0.0012 | unknown | null | null | null | 0 | 0 | null | CO_8876026760620118739315579 | 8876026760620118739315579397554848429271188770122868266910412867361580098845495440335822624837419390401722661218874698437806014016827081978864940538922355 | 11704410207252751229664236765704272018740298653353835398456560613202321672186998534577745649014422541041062385991642585431562226762434391589321306762104343 | [
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2.43253552
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[
1.40442504,
3.97231387,
2.43253552
],
[
0,
0,
4.86507104
]
] | [
[
2.80885008,
1.98615693,
4.86507104
],
[
2.80885008,
1.98615693,
2.43253552
],
[
0.70221252,
1.98615693,
3.64880328
],
[
2.10663756,
0,
3.64880328
],
[
4.91548764,
3.47577464,
8.51387432
],
[
0.70221252,
0.49653923,
1.21626... | [
true,
true,
true
] | Mn4Pu2 | Mn2Pu | A2B | [
"Mn",
"Pu"
] | [
0.6666666666666666,
0.3333333333333333
] | [25, 25, 25, 25, 94, 94] | 6 | 2 | 3 | [1, 1, 1] | [
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] | null | data/MD/0271/MD_4158916867053680850840271.json | data/MD/4951/MD_1038834340715327799794951.json | null |
PO_1002408194209843743948129 | 10024081942098437439481299551404459716253898483231126992910646230462998465644601612100478826933309808932775891621046436678147018731604263544589358928286339 | 2025-04-16T15:42:40 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -81.888865 | [
[
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[
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] | null | null | null | null | null | null | 0.03488 | 0.023776 | null | CO_1000077114054439213593205 | 10000771140544392135932052502054858491554824083415760902468704777175501377184229049032205257863417451048067754511013892799516692341651198287488682500743779 | 6979999747502405832351337494983391488104547794648739044842172344695077432334373279717715208559501749384696878853847174870911292939179599105629708331938444 | [
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[
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... | [
true,
true,
true
] | Al4Cl16Pd2 | Al2Cl8Pd | A8B2C | [
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"Cl",
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] | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
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] | null | data/MD/4694/MD_3820704324184120317914694.json | data/MD/0687/MD_1152142882206625149680687.json | null |
PO_1002461023515035358853975 | 10024610235150353588539754692258175574820204916169547912561918106705327784970199539165701888299097759687755364927688751334346506473484456049923049888017900 | 2025-04-16T16:45:25 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -133.912235 | [
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[
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[
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] | null | 0 | unknown | null | null | null | 0.172483 | 0.093725 | null | CO_8633529758401698047017998 | 8633529758401698047017998802630421278129423374958880339019444525648805241189702639468681856450241238555728068666825104613556199861455519421675211065114450 | 8715778620456584606628423942497970428412518797780541488768776516074908634725156575178566923921176708065471405595541690492773057948878442769329709623692491 | [
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[
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[
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[
0,
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... | [
true,
true,
true
] | Cu10Fe2S13Sb4 | Cu10Fe2S13Sb4 | A13B10C4D2 | [
"Cu",
"Fe",
"S",
"Sb"
] | [
0.3448275862068966,
0.06896551724137931,
0.4482758620689655,
0.13793103448275862
] | [26, 26, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 51, 51, 51, 51, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16] | 29 | 4 | 3 | [1, 1, 1] | [
"mp-1224745-1-5"
] | null | data/MD/6543/MD_1209094624952220285476543.json | data/MD/9379/MD_5743922810847770696909379.json | null |
PO_1002440594369113445432425 | 10024405943691134454324251538688159445334962527053765910093373104964930193298846531211091012434252842854055971456752753971702788079979805264719161196941805 | 2025-04-16T16:30:40 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -60.924711 | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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] | null | 0 | unknown | null | null | null | 1.634711 | 0.927705 | null | CO_7818846399338833443942796 | 7818846399338833443942796389653292455710776817301730618416133234877908248982483722503624624220940315060687616852394876643430692777883040648615555150324049 | 7142153116770466359351272359061315911810302878467947504513238636563784767751915023337789007137319568990639628925976984858690446426160437720580293243423029 | [
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[
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[
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2.87279633
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] | [
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[
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4.04286307
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[
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[
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[
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3.61855162
],
[
0.16165661,
1.4835515... | [
true,
true,
true
] | HMgO9P | HMgO9P | A9BCD | [
"H",
"Mg",
"O",
"P"
] | [
0.08333333333333333,
0.08333333333333333,
0.75,
0.08333333333333333
] | [12, 15, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 12 | 4 | 3 | [1, 1, 1] | [
"mp-632723-1-33"
] | null | data/MD/4189/MD_9160176730354060189164189.json | data/MD/5628/MD_1216267112199389803935628.json | null |
PO_1002440982645249808150775 | 10024409826452498081507757870280922047607629563160225158988420179053934217971854257124954776254689803098343761840288354052548202941370496633617773837956852 | 2025-04-16T16:50:03 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -109.253131 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | null | null | null | null | null | null | 0.008727 | 0.00613 | null | CO_3637854179089192985762351 | 3637854179089192985762351434987567201406652071696992006932858622525369441003194551180727254776661798533006601597806275118621967906099037038000621007964990 | 8852596716722053573062927127884266446825855237772089752424209682849723120202636488291149968220884632395843270227912026812848691086719726473026505841861261 | [
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[
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[
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] | [
[
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[
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2.84501314
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[
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3.22816936
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[
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[
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2.64088274,
-0.04007303
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[
1.48079637,
0.19645101,... | [
true,
true,
true
] | Mn2O8U2 | MnO4U | A4BC | [
"Mn",
"O",
"U"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [8, 8, 8, 8, 8, 8, 8, 8, 25, 25, 92, 92] | 12 | 3 | 3 | [1, 1, 1] | [
"mp-639978-1-92"
] | null | data/MD/6267/MD_9583155773413944868626267.json | data/MD/2430/MD_1335487445832648419242430.json | null |
PO_1002432563459977861492378 | 10024325634599778614923786811405986004471749178128204266156252676179258784142811565949901592748890430665341192915578345440327095033761555314620653484156711 | 2025-04-16T16:45:11 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -173.246743 | [
[
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[
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0.00397501,
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[
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[
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[
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[
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0.0002... | [
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[
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[
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] | null | 3.3761 | unknown | null | null | null | 0.091503 | 0.043779 | null | CO_6326697655308962288931761 | 6326697655308962288931761035129641891238878651055206887403041398836126291765975306895181913111470907736314189281410302986186374949165233353183248931202232 | 3115812423467450189683762131544827947674440195151006148369922785714213915187350977877797302762345631685128255981129148984871164992565408118129212967930446 | [
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[
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[
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] | [
[
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1.43267364
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[
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[
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3.64405838,
4.0239578
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[
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4.02366755
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[
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5.29134793,
1.7350176
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[
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1.76358884,... | [
true,
true,
true
] | C2K4Li2Mn2O14P2 | CK2LiMnO7P | A7B2CDEF | [
"C",
"K",
"Li",
"Mn",
"O",
"P"
] | [
0.07692307692307693,
0.15384615384615385,
0.07692307692307693,
0.07692307692307693,
0.5384615384615384,
0.07692307692307693
] | [19, 19, 19, 19, 3, 3, 25, 25, 15, 15, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 26 | 6 | 3 | [1, 1, 1] | [
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] | null | data/MD/3716/MD_9638459242031034850613716.json | data/MD/3146/MD_9780580779690249375833146.json | null |
PO_1002494375288476216263881 | 10024943752884762162638812611344886349645209096377729181446517792322466687681158075537610389075726825381236277742752163980104966046264884078122129128288729 | 2025-04-16T20:43:06 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -18.472977 | [
[
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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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] | [
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[
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0
],
[
0,
0,
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]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4554722367034966436398584 | 4554722367034966436398584411734593325478289346965386366450349923555831301713047667007481453690474723899330389783475543597107558538604370384207063015798383 | 4173181153059821659486446903031423833374783752881326576204035853770581232374081331331490473130320316873541977020750385418427198197377345682462578033927466 | [
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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,
2.55547094
],
[
0,
2.55547094,
2.55547094
]
] | [
true,
true,
true
] | Dy3Pm | Dy3Pm | A3B | [
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"Pm"
] | [
0.75,
0.25
] | [61, 66, 66, 66] | 4 | 2 | 3 | [1, 1, 1] | [
"mp-1186552-1-1"
] | null | data/MD/6899/MD_1220185560778854575366899.json | data/MD/9579/MD_1144572326301420046909579.json | null |
PO_1002410566107869066062546 | 10024105661078690660625466719457829991894227257213389275671050159273128552730956007667200364593898457106183372043711543436828154692393230153646304408266753 | 2025-04-16T21:43:16 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -355.932312 | [
[
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[
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[
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[
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0.053... | [
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[
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[
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] | null | null | null | null | null | null | 0.183067 | 0.098422 | null | CO_1582525602729892903388156 | 1582525602729892903388156089646202926177579414079783869186629156656994079765787025193664104826091419396809555429582747600591100954460070055658193448400296 | 5396172045480116942054701249505309076780930393719490955868973420117004581564147007725918258358756423956175509769949143834811608889987798686855207560461809 | [
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[
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[
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] | [
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6.57191356
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[
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[
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[
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5.289181
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[
-5.59026322,
-2.23071652,... | [
true,
true,
true
] | Fe10Li4O28Si8 | Fe5Li2O14Si4 | A14B5C4D2 | [
"Fe",
"Li",
"O",
"Si"
] | [
0.2,
0.08,
0.56,
0.16
] | [3, 3, 3, 3, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 50 | 4 | 3 | [1, 1, 1] | [
"mp-1643215-0-0",
"mp-1645994-1-0",
"mp-1654126-1-0"
] | null | data/MD/5186/MD_8438200683359766315195186.json | data/MD/1401/MD_9322306486202485268251401.json | null |
PO_1002479488328527686756566 | 10024794883285276867565662214529654302852175931290865700189745597268940890915820194405955062536548839547377978780007825442271966526175166445051356667597240 | 2025-04-16T21:51:46 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -219.362533 | [
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[
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[
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[
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[
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[
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[
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[
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[
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0.005248850713974917
]
] | null | null | null | null | null | null | 0.024423 | 0.011586 | null | CO_1163548473174006538644917 | 11635484731740065386449178870946306528264943006251765784291770544756425540390628318967390281257888264963473782835020057328060452451079041877159701229316854 | 8488461784286614229182566808026494906857265717088293026304822659684828343148987817518215107898624053893608059443680384577416531249016012027866448714682113 | [
[
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0,
0
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[
0,
6.21454859,
0
],
[
0,
0,
7.20311521
]
] | [
[
0.35164375,
4.66091144,
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[
1.0031522,
0.31808688,
1.73322957
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[
1.0031522,
2.78918741,
1.73322957
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[
1.06496541,
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[
1.71949511,
4.66091144,
3.47931382
],
[
2.20329036,
1.55363715,
... | [
true,
true,
true
] | O20P4V4 | O5PV | A5BC | [
"O",
"P",
"V"
] | [
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] | [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 15, 15, 15, 15, 23, 23, 23, 23] | 28 | 3 | 3 | [1, 1, 1] | [
"mp-26964-0-60"
] | null | data/MD/8277/MD_4445999077200244476298277.json | data/MD/3494/MD_1131978905513912786223494.json | null |
PO_1002442561297637796754916 | 1002442561297637796754916382684968622073385817978905585950722195060483876635323343003525990980595278558128312431321862040733809477858770269057998665304105 | 2025-04-16T21:44:51 | DS_pv1f3dlo5dsc_0 | 1 | VASP | SCAN Structure Optimization | -232.311194 | [
[
0,
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0
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[
0,
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0
],
[
0,
0.02289637,
0
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[
0,
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0
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] | [
[
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0
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[
1.872452737764977e-10,
0.0019186515145034877,
0
],
[
0,
0,
0.0015653518266592345
]
] | null | 0 | unknown | null | null | null | 0.049032 | 0.035964 | null | CO_4682476148793382609257126 | 4682476148793382609257126909690783823251383004306498076912166759124438154881101566859593141897080178878861408643118817472024771025924708750075386743135923 | 5591214027165879525562425110681744400929236556072463429980917587752276138323011184583401135388680625638602735388295233666712810153095024712242289218210634 | [
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0
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[
0,
0,
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[
-1.9986721,
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]
] | [
[
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[
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[
-1.9986697,
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-3.369981
],
[
-3.99734561,
-4.52143406,
-1.123327
]
] | [
true,
true,
true
] | La2Pt2 | LaPt | AB | [
"La",
"Pt"
] | [
0.5,
0.5
] | [57, 57, 78, 78] | 4 | 2 | 3 | [1, 1, 1] | [
"mp-1524350-0-4"
] | null | data/MD/9983/MD_1137017654959593949769983.json | data/MD/5115/MD_8320997360829116246005115.json | null |
PO_1002477846484368176019386 | 10024778464843681760193867836995869913953616164162912999851926103163081343230794327868774842322420337959604127539121977734538950453598889542857909021452323 | 2025-04-16T21:44:51 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -382.884481 | [
[
-0.04463286,
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0
],
[
-0.01174309,
0.02277221,
0
],
[
0.00169908,
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0
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[
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0
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[
0.0259659,
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0
],
[
0.01762862,
0.01337391,
0
],
[
-0.03464213,
-0.020... | [
[
0.12032727802739887,
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0
],
[
0.007245530142740178,
0.12402785237296604,
0
],
[
0,
0,
0.11458221285761507
]
] | null | null | null | null | null | null | 0.136804 | 0.04507 | null | CO_7662930250123483974456536 | 7662930250123483974456536121898025643041776997656370481940581479379825138793261330650119936148610572912906315137667975617396416986513348521808958606214630 | 3207891732811539487240030868586781040733803060604492102768177327180238348744435494853111492914532558738775454901180905639926486372706343307680725428653904 | [
[
0,
0,
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[
-16.53866221,
0.01122192,
0
],
[
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14.30470229,
0
]
] | [
[
-17.01846759,
11.80207669,
-2.93429243
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[
-14.35169428,
8.83154344,
-2.93429243
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[
-18.27223862,
8.00812563,
-2.93429243
],
[
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2.50555713,
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[
-10.47002335,
5.49642771,
-0.97809748
],
[
-6.5508642,
... | [
true,
true,
true
] | Nd12Ni28P20 | Nd3Ni7P5 | A7B5C3 | [
"Nd",
"Ni",
"P"
] | [
0.2,
0.4666666666666667,
0.3333333333333333
] | [60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15] | 60 | 3 | 3 | [1, 1, 1] | [
"mp-1220848-0-2"
] | null | data/MD/3523/MD_4854760326062469401253523.json | data/MD/1899/MD_2356057656243514452531899.json | null |
PO_1002441936493059002090573 | 10024419364930590020905739225773787857296229925648361416418031400400755441789803248865323624202525350073749851532799321911167605322343062265453134595177319 | 2025-04-16T16:57:33 | DS_pv1f3dlo5dsc_0 | 1 | VASP | R2SCAN Structure Optimization | -436.045397 | [
[
0,
-0.02666203,
0.01335619
],
[
0,
0.02666203,
-0.01335619
],
[
0,
0.02666203,
0.01335619
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[
0,
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[
0,
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[
0,
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0.02343033
],
[
0,
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... | [
[
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0,
0
],
[
0,
0.0006798627478761422,
0
],
[
0,
0,
0.0011765098650976396
]
] | null | 0 | unknown | null | null | null | 0.051391 | 0.024154 | null | CO_4036050176332481932118779 | 4036050176332481932118779551977973977609404985740649120563828191698728327140714587480704957831981532689680716134474976621675596565572397173116242336121100 | 6936069734035616080416298884833372772996136102651560507297074903259336568568745450686965286530027390773921297898853603017353959673739365331826580920223574 | [
[
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0,
0
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[
0,
7.84778318,
0
],
[
0,
0,
10.36063802
]
] | [
[
1.75426221,
1.13979272,
2.54580675
],
[
5.26278662,
6.70799046,
7.81483127
],
[
5.26278662,
2.78409887,
7.72612576
],
[
1.75426221,
5.06368431,
2.63451226
],
[
1.75426221,
2.3785631,
5.79137442
],
[
5.26278662,
5.46922008,
... | [
true,
true,
true
] | Ag4F28Ir4 | AgF7Ir | A7BC | [
"Ag",
"F",
"Ir"
] | [
0.1111111111111111,
0.7777777777777778,
0.1111111111111111
] | [47, 47, 47, 47, 77, 77, 77, 77, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9] | 36 | 3 | 3 | [1, 1, 1] | [
"mp-2747383-0-30"
] | null | data/MD/5670/MD_6772791728975163233165670.json | data/MD/6260/MD_7378556225010472116506260.json | null |
PO_1002459132080452136525479 | 10024591320804521365254791909976343434035103285543173010935624887429207795620479328120317079391377978730623096131925097511811770034404452656372496974685942 | 2025-04-16T17:58:24 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -93.793839 | [
[
0.01028903,
-0.00578906,
-0.17244724
],
[
-0.01125473,
0.00404295,
0.16900254
],
[
0.01607815,
0.01399971,
0.0164523
],
[
-0.00643525,
0.00100824,
0.03933921
],
[
-0.00144286,
0.03161339,
-0.01179394
],
[
-0.00164577,
-0.03349... | [
[
0.013969581948352445,
0.0006787339709507263,
0.00010603712336981319
],
[
0.0006784796918689379,
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0.002806440839059833
],
[
0.00010364793609151633,
0.0028063553927998998,
0.07769702302723802
]
] | null | 0.8584 | unknown | null | null | null | 0.227261 | 0.142544 | null | CO_1269602547582723321126319 | 1269602547582723321126319791463348206590663774808123543632758237787700404196769269809599178603659734970612800660832262014678860217749192008007169462454353 | 1119795167918477055626313471997974355566483950330626639491392018055578844829440657714638951076535217796625593134829753028190104088912621402259305861633201 | [
[
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5.93383626,
-0.00161791
],
[
3.06220182,
-2.96970577,
4.48963272
],
[
6.11979301,
-0.00312502,
0.00094815
]
] | [
[
-0.00192171,
0.00124847,
-0.01649187
],
[
6.12031445,
2.96209677,
2.25948927
],
[
4.59053059,
-0.00346682,
3.36674312
],
[
7.65009818,
-0.00458435,
3.36696478
],
[
3.0593414,
1.48115099,
1.12243857
],
[
3.05765517,
4.44846326,... | [
true,
true,
true
] | Mn4Na2O8 | Mn2NaO4 | A4B2C | [
"Mn",
"Na",
"O"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] | [11, 11, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8] | 14 | 3 | 3 | [1, 1, 1] | [
"mp-1317558-1-35"
] | null | data/MD/4498/MD_6730273777103366554544498.json | data/MD/0496/MD_6201132904857597416820496.json | null |
PO_1002409489993356644498826 | 10024094899933566444988263786246477569072888989259843698936410624130048386815427884111404494805533121040224439650220303919230390951421720975177198310808576 | 2025-04-16T16:50:24 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -50.727195 | [
[
0.00606025,
0.00246742,
-0.0214886
],
[
-0.00606025,
-0.00246742,
0.0214886
],
[
0.00383693,
0.00122087,
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],
[
-0.00383693,
-0.00122087,
0.02679914
],
[
-0.00851262,
0.00317842,
-0.03066105
],
[
0.00851262,
-0.00317... | [
[
0.0062099857598920715,
0.000751914354734791,
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],
[
0.0007519361376016404,
0.002962698268328146,
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],
[
-0.0021155462862187833,
-0.0010390721462211466,
0.007965151303748197
]
] | null | 1.0021 | unknown | null | null | null | 0.031979 | 0.02402 | null | CO_3535327593621859664693926 | 3535327593621859664693926216877006723240210228509582549147819991560883418099588906947016161861821420328843505165494594621167546863064815522203924555928403 | 7615852757293759400616625099618105041393015133613486284429274410855180133358638581388054000691819620202982202518625780736647343412209193334284430858844518 | [
[
5.99797558,
-0.00678357,
2.37349381
],
[
2.41987986,
5.55509268,
2.65698969
],
[
-0.12687985,
-0.05837891,
7.7749841
]
] | [
[
6.31514299,
2.81884937,
4.96819325
],
[
1.9758326,
2.67108083,
7.83727435
],
[
3.41289113,
1.94705398,
3.55814511
],
[
4.87808446,
3.54287622,
9.24732249
],
[
7.67387218,
4.94685508,
7.00851615
],
[
0.61710341,
0.54307512,
... | [
true,
true,
true
] | Cl4Nb2Se4 | Cl2NbSe2 | A2B2C | [
"Cl",
"Nb",
"Se"
] | [
0.4,
0.2,
0.4
] | [17, 17, 17, 17, 34, 34, 34, 34, 41, 41] | 10 | 3 | 3 | [1, 1, 1] | [
"mp-27361-0-53"
] | null | data/MD/2358/MD_1147264751791526354192358.json | data/MD/0205/MD_7580122838468701336940205.json | null |
PO_1002499535030186655509574 | 10024995350301866555095749888105870480707295547883003759400829802498735286407905379377388577075750380589543100124228855530538308905918786673075427761630563 | 2025-04-16T17:08:59 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA+U Structure Optimization | -194.334702 | [
[
-0.02158723,
0.00094558,
0.01412491
],
[
0.02036487,
-0.00125223,
-0.01381745
],
[
0.0180239,
-0.01040172,
0.0130654
],
[
-0.01870875,
0.01031374,
-0.01286202
],
[
-0.03936859,
-0.06113092,
-0.00187222
],
[
-0.03874336,
-0.072... | [
[
-0.007793792792810175,
0.0034630213223493323,
0.0041976376466171935
],
[
0.0035371508524261698,
-0.0068736692678120995,
-0.0030404213472842107
],
[
0.004090212598863057,
-0.003084691435287732,
-0.007326354003429982
]
] | null | 2.7397 | unknown | null | null | null | 0.082212 | 0.029341 | null | CO_7014240598824217853869380 | 7014240598824217853869380184838923167208083160467188424509324577347906634863137354842518276215413618386982120566658505029811495946463528840719701650032606 | 13312906800955145533273422869719933273483655509761392266158872434978362909337683451935833171924800773406995224321847940912092917967251387631886309351949576 | [
[
-1.90875712,
-5.65795185,
-3.45045183
],
[
-8.20711177,
5.62060176,
-0.83914526
],
[
1.97876548,
5.70386285,
-4.28574296
]
] | [
[
-1.7479004,
3.61107468,
-6.59215994
],
[
-1.29601227,
2.09711251,
-3.706537
],
[
-6.84903733,
3.57275218,
-4.86699695
],
[
-6.38090207,
2.05214957,
-1.98505929
],
[
1.13494064,
4.16580488,
-4.85806345
],
[
-3.96034659,
4.12935... | [
true,
true,
true
] | As4Bi4Co4O20 | AsBiCoO5 | A5BCD | [
"As",
"Bi",
"Co",
"O"
] | [
0.125,
0.125,
0.125,
0.625
] | [27, 27, 27, 27, 83, 83, 83, 83, 33, 33, 33, 33, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 32 | 4 | 3 | [1, 1, 1] | [
"mp-1280117-1-13"
] | null | data/MD/5147/MD_1111326076676464549795147.json | data/MD/2760/MD_4035272454391656323002760.json | null |
PO_1002435940278542287460106 | 100243594027854228746010642871296137597446441328012040809426216222126295779410784972842970269307692997180458517469554103406400388024861663241819741112307 | 2025-04-16T16:54:00 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -14.522092 | [
[
-0.08876298,
-0.05124733,
0
],
[
0.19378406,
-0.17490037,
0
],
[
-0.05457615,
0.25527208,
0
],
[
-0.00122096,
-0.57006781,
0
],
[
-0.49430375,
0.28397651,
0
],
[
-0.06857099,
-0.03958947,
0
],
[
0.251571,
0.145... | [
[
0.07985144898451885,
0.06681687493763734,
0
],
[
0.06681687493763734,
0.002697959540716324,
0
],
[
0,
0,
0.1465325085587468
]
] | null | null | null | null | null | null | 0.570069 | 0.304626 | null | CO_7518424738862789572514771 | 7518424738862789572514771315531833651192453662230605956012793894845811828855365436494757570325771074229322783577851379303508314913258255787739308828101096 | 11784185453043448478929440117006638549197410269058227627951978245652910188867335870489805081751481478715576467101171248749293811819109698147691222740641859 | [
[
7.26807969,
0.43049014,
0
],
[
-3.26122449,
5.64860569,
0
],
[
0,
0,
4.87883209
]
] | [
[
-1.79336128,
4.61320447,
1.21970802
],
[
3.46290682,
2.06349594,
1.21970802
],
[
1.88788453,
4.79151417,
1.21970802
],
[
1.90875383,
1.37121961,
3.65912407
],
[
0.5112726,
3.79172776,
3.65912407
],
[
6.00734835,
1.58547902,
... | [
true,
true,
true
] | BaCuMg6 | BaCuMg6 | A6BC | [
"Ba",
"Cu",
"Mg"
] | [
0.125,
0.125,
0.75
] | [56, 12, 12, 12, 12, 12, 12, 29] | 8 | 3 | 3 | [1, 1, 1] | [
"mp-1022188-1-13"
] | null | data/MD/8022/MD_6412274413644121859398022.json | data/MD/4120/MD_1105861481221451363894120.json | null |
PO_1002400865711309450288043 | 10024008657113094502880430682590002336016762509390491633803307136958001477904792118935512196610499238353563774599860731238955385590682793982640252654056802 | 2025-04-16T18:12:42 | DS_pv1f3dlo5dsc_0 | 1 | VASP | PBESol Structure Optimization | -322.114084 | [
[
0.04384991,
0.11879994,
0.30900992
],
[
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true
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PO_1002465950375480253047519 | 10024659503754802530475190904405041979552975576751589519031374932898096550775919165156469267302606384907676333391641014628882257313634540323550634919993603 | 2025-04-16T16:25:26 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -117.373773 | [
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PO_1002404078057119400155303 | 10024040780571194001553038297227720918858491821334778578707596604603157854922564389177865412863665870856355883381342147737944752421335555650782446926407669 | 2025-04-16T21:29:37 | DS_pv1f3dlo5dsc_0 | 1 | VASP | GGA Structure Optimization | -28.428195 | [
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true,
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End of preview. Expand in Data Studio
Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. Materials Project. ColabFit, 2023. https://doi.org/10.60732/4bf2e346
Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. Materials Project. ColabFit, 2023. https://doi.org/10.60732/4bf2e346This 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_pv1f3dlo5dsc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Materials Project
Description
Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
Dataset authors
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson
Publication
https://doi.org/10.1063/1.4812323
Original data link
License
CC-BY-4.0
Number of unique molecular configurations
6125462
Number of atoms
194446050
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, electronic band gap, 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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