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_4963560343475384525764736 | 4963560343475384525764736252219666610588751999010765558264987380543574953065730754904555962033860252713609545282228683099907116069473055005080088461768671 | 2025-04-16T21:27:46 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.950498 | [
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[
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[
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true,
true
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"Mg",
"N",
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82,
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PO_4968497632783725608895251 | 4968497632783725608895251766179612299240801147852067474684002101983172175350412974639406095342231487079505020328364710853258899855710739500107684025152329 | 2025-04-16T15:42:34 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -150.42174 | [
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[
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0.277486... | [] | null | null | null | null | null | null | 5.986364 | 2.759907 | null | CO_6915894498699238643352977 | 6915894498699238643352977659797761286550041356750997280311033534903042844554743912414664968080340820635732615312989145387391221672279652716060369631170640 | 5826800378380457969855859527238680940542979615856077349721405382006832439726768580188084681155512475257219600466559245293894532879709342079995843875588217 | [
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[
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... | [
true,
true,
true
] | Ca8Fe8P8Ru8 | CaFePRu | ABCD | [
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"Fe",
"P",
"Ru"
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0.25,
0.25,
0.25,
0.25
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44,
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20,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4968455259345128959739238 | 4968455259345128959739238836616725642144877559475514531346942071355896682102177206477502864530408783437308644008590090086085178896676118206291432593955986 | 2025-04-16T20:29:58 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -101.930892 | [
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[
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[
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1.8659934
],
[
2.28625502,
4.20067... | [] | null | null | null | null | null | null | 5.149286 | 2.321609 | null | CO_1683722005017183477611646 | 1683722005017183477611646473969038342769813261574347448453797043906558667619503024351930046067334227382635357694421495783499258590265071000035063978914630 | 5148228728160846238090331450723109812528472780428648693084340590370319175822344869563517877679842727358814601431568550544497224929573438072388069186815283 | [
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[
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[
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7... | [
true,
true,
true
] | Ca8Pd8V8Zn8 | CaPdVZn | ABCD | [
"Ca",
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"V",
"Zn"
] | [
0.25,
0.25,
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0.25
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23,
23,
20,
20,
20,
20,
20,
20,
20,
20
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_2900"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4968778611300980626537399 | 4968778611300980626537399515626132591450099410467570257741847205171082646162091503088910692920649261678305125228070936834563163710352491489378402813554370 | 2025-04-16T21:56:50 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -79.607666 | [
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[
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[
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[
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[
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1.46797434
],
[
-1.43690175,
-2.8... | [] | null | null | null | null | null | null | 5.68393 | 2.505389 | null | CO_5900603001534475518153850 | 5900603001534475518153850493431190390965943548427567410878373136840345138308724882617493820597086226754964911787782553729282217312649687816687780449145009 | 7210052127860914569881571309764288832428931900596874753915210445497251699123090718524076192379954131161799023876187838035434673727889355129615503919152019 | [
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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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[
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3.24641777
],
[
7.98137578,
8.72035965,
... | [
true,
true,
true
] | Ag28V4 | Ag7V | A7B | [
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0.125
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47,
47,
47,
47,
47,
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47,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
23,
23,
23,
23
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_7040"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965068866194682437427500 | 4965068866194682437427500338663349404321733736449830641332283157589524010522735152655499656321325533490868917690835467792710966182068512913456045733520194 | 2025-04-16T15:44:54 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -88.560651 | [
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[
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],
[
-0.00006269,
0.376047... | [] | null | null | null | null | null | null | 11.851908 | 3.404696 | null | CO_4592624372731703833814432 | 4592624372731703833814432474928513694042791442010043217034709759882686069884255730350607811105290271671816424450842427353383844061333522626788368354758403 | 7809885386971407072967191805427081099385581807650067874755141207550262380425273757252676755791636190621443458784678220978385725759742068397929056588388383 | [
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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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6.00333932,
7.50117359
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[
0.98748786,
2.32213634,
2... | [
true,
true,
true
] | Ni16O16 | NiO | AB | [
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0.5,
0.5
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28,
28,
28,
28,
28,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_19397"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965806019084080054561213 | 496580601908408005456121331663480669214449760037807137574446180029446535108898965652071060651238764653083062878901382706433616661220613519989008315939904 | 2025-04-16T18:28:43 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.044772 | [
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[
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[
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[
-0.0481398,
-0.06820389,... | [] | null | null | null | null | null | null | 3.563779 | 1.294839 | null | CO_7578646951496999703705249 | 7578646951496999703705249845899352615913943072767608744390877954854253237720023857938008838332828524068920648648513402178445798664804472017743232395210288 | 13116295053674630896372672389393761346067922001116381657825145607239227243062035161581980493398621985114505591826969785932950850298878874416564395352885651 | [
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[
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[
2.32564622,
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4.39981995
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[
1.88587142,
0.45166449,
... | [
true,
true,
true
] | Li16Rh16 | LiRh | AB | [
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0.5
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45,
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45,
45,
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_14068"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965439370626628355025925 | 4965439370626628355025925568761254051713041908980193451962291701931638670488234487748439027229285698944836768111790975653716991407421577671261752281310538 | 2025-04-16T20:53:37 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -144.060843 | [
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[
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-1.44384... | [] | null | null | null | null | null | null | 3.063108 | 1.418186 | null | CO_8630375554118970265557753 | 8630375554118970265557753993255530651070355629362919069624291684170144539001576299125537942901390973812865145075559295749967511811750447435987618868235405 | 1950303326570513367387111000996610549529541868052900910134802095844910514586967232431087892625144257303323294095249052858300406250959247536056693981258302 | [
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[
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[
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[
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true,
true
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0.0625,
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0.0625,
0.0625,
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21,
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14,
1,
1,
28,
28,
78,
78,
7,
7,
13,
13,
30,
30,
29,
29
] | 32 | 16 | 3 | [
1,
1,
1
] | [
"hme21_train_13331"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965640264168433277823093 | 496564026416843327782309348852839583989085617218454797911492491739056397083149214843631585304394881155704757522584733268849512733674096285461687003793827 | 2025-04-16T16:52:27 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -76.944305 | [
[
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[
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[
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[
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[
1.18119808,
-0.531... | [] | null | null | null | null | null | null | 5.171173 | 1.820759 | null | CO_6345210704033121396734652 | 6345210704033121396734652281813662268449116505512820371137039944008614638167151599937121553938490035855782627975017378280493087484795476201455018066276729 | 2898398356341617539386891856767959148608817197165447742713778140056760638353474233797329102647582403069373849704460802854485545212377720619447006142983397 | [
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[
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[
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[
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4.13472822,
... | [
true,
true,
true
] | Ca8F8Li8Ni8 | CaFLiNi | ABCD | [
"Ca",
"F",
"Li",
"Ni"
] | [
0.25,
0.25,
0.25,
0.25
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9,
9,
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20,
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28,
28,
28,
28,
28,
28,
28,
28,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_4941948229513306523189746 | 4941948229513306523189746081022045570750392884792792444861930229430747198245111568412273392431117927926761656107130398622052756688694876136405735101163670 | 2025-04-16T16:08:23 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -150.896807 | [
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[
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[
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[
0.9061805,
-1.226403... | [] | null | null | null | null | null | null | 4.848129 | 2.264261 | null | CO_2203874206982898157348560 | 2203874206982898157348560919188767884304189992745149073871950802814432223659263364712966687549089046953340258197328254610108069822165051054405178827361263 | 2016593200029369975051891635970421514572568169787762741823215984557993148013432020565518094024297917999422928238610600959606190609369472476583574392707080 | [
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[
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[
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[
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0.96292926
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[
2.05915266,
6.77831062,
... | [
true,
true,
true
] | Cr16Fe16 | CrFe | AB | [
"Cr",
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0.5,
0.5
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26,
26,
26,
26,
26,
26,
26,
26,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4941372586240363107458166 | 4941372586240363107458166680412761123812083843888390453323282670122754750806552551158307522500138708140351955087158337044277970635260327173684852140613096 | 2025-04-16T16:25:12 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -121.574739 | [
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0.18956483
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[
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[
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[
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[
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0.46527265,
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],
[
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0.5000... | [] | null | null | null | null | null | null | 7.275542 | 1.532824 | null | CO_1339705338411590678121294 | 13397053384115906781212948359397267273385776328786039543408345822607930380245372750769265913245161293188792090699762156474872301660602321839290240444480939 | 9613225650796428010336274386500157967543085538958259618464462413286523861204748724659017924530612685236500749584480398307145227797294460639682364447244602 | [
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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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0.07041496,
8.15661616
],
[
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5.55138663,
... | [
true,
true,
true
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"C",
"Ca",
"Cl",
"Co",
"Cr",
"Cu",
"Fe",
"In",
"Ni",
"O",
"Pb",
"Pd",
"S",
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0.03125,
0.0625,
0.03125,
0.03125,
0.09375,
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0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.0625,
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17,
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82,
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50,
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29,
29,
29,
16,
16,
14,
14,
21,
23,
13,
13,
49,
20,
46,
8
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_train_12157"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4944594389720432959136365 | 4944594389720432959136365648547522663427246262954560573045133873586324891216067475274048131790106415551168416675525103945191413130299340062596523161563237 | 2025-04-16T21:38:17 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -90.717377 | [
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[
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[
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[
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[
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2.06464766,
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],
[
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1.1... | [] | null | null | null | null | null | null | 5.033956 | 2.553845 | null | CO_9758774881227842489110735 | 9758774881227842489110735537124739882949528320700352224158309665115286342226062689580015200583097575107532071599472251781345730598641053850297377417605896 | 8832949460055719514957278194056777917474978357970540195630566294182838512615179115456151602899932147387150773271285980230086116423071182895049640261611101 | [
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[
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] | [
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[
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[
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[
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0.79576033,
4.68947213
],
[
7.2141278,
1.98003062,
... | [
true,
true,
true
] | Sn32 | Sn | A | [
"Sn"
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1
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_train_6892"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4944628113876434343391344 | 494462811387643434339134486242159618136229773457112253938941166163986445688974663138624853965452199217694191153014712692425465932111755754680044805686414 | 2025-04-16T18:22:11 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -123.417282 | [
[
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[
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[
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[
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[
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0.32284889
],
[
-0.91731011,
0.7772... | [] | null | null | null | null | null | null | 3.058381 | 1.421935 | null | CO_6590003650795582131819136 | 6590003650795582131819136548179633932522558361835256293134695906493072724401346216384520034059849248975839033066986452889402505596132534405816780220314656 | 8601284966810005586480841181828436564119404606240577355834857958024559734500433830016734039352928829142143788512558748836767636618679441721857192631086201 | [
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[
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[
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[
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[
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[
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[
1.67519554,
2.53599509,
... | [
true,
true,
true
] | Ca16P16 | CaP | AB | [
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0.5,
0.5
] | [
15,
15,
15,
15,
15,
15,
15,
15,
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15,
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15,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_8015"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4940898804615375384049895 | 4940898804615375384049895295513949511005749558816897942964973784170065747949669007249814739154647561741307407087022887129613969641242819321882877100692243 | 2025-04-16T22:04:30 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -68.385036 | [
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[
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[
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[
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],
[
0.78539175,
-1.31776... | [] | null | null | null | null | null | null | 2.88674 | 1.17512 | null | CO_1295477341961174066002036 | 12954773419611740660020363831560010566831981750760737433309712331935374586264323952824698398168213847477563650786908401733602406690463633977257434613789346 | 393039483890442203290397601686615305651875100403901955530706999925444552499783803828990837358724071438767619805155545766419132679716676996545780939423980 | [
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[
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17.6
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] | [
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[
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[
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[
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[
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6.40926933,
7.2624288
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[
1.80061086,
0.24722826,
1... | [
true,
true,
true
] | Fe16Zn16 | FeZn | AB | [
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0.5,
0.5
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26,
26,
26,
26,
26,
26,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_13900"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4940764441152772985686044 | 494076444115277298568604476777531202181378755174747342354421703163381509735408716741401994972551608351338146115773876733665321464633389526941186000707714 | 2025-04-16T16:02:31 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.873018 | [
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[
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[
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[
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[
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1.05684613,
0.46313274
],
[
0.04544675,
1.13809336... | [] | null | null | null | null | null | null | 11.890637 | 3.018797 | null | CO_1303952801655934242855663 | 13039528016559342428556631173423257693140194574413053141431851891832526134433324678736606429593171320019318207495066435569395132184316379967134478741807630 | 2748668102796385450375193488950064495602056190192949117936913070151125256861987947572282612059290509896644932816806817586416149229355137677611704971439862 | [
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[
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0
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[
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8.4
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] | [
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[
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[
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[
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[
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2.48514277,
0.87997451
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[
4.6630458,
0.05944579,
1.... | [
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true,
true
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"Na",
"Ni",
"O",
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"Ru",
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0.0625,
0.0625,
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0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
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11,
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16,
16,
82,
50,
44,
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79,
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PO_4940495771353619089664202 | 4940495771353619089664202308223785926522678245708364699661628035234568984091381635862562513544217982867544198746653451812484738604798862842674610756439374 | 2025-04-16T19:49:36 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -215.572132 | [
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56
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82,
13
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1,
1
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PO_4947814581263103293837530 | 4947814581263103293837530386405450042065883395794576093838382472802165174610180576255737565938681600778241909559166909180152295050654801847355893914291171 | 2025-04-16T16:49:28 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -102.999469 | [
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[
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1.055532... | [] | null | null | null | null | null | null | 19.284047 | 3.180874 | null | CO_1142495399570086813286555 | 11424953995700868132865553391778311742105707024737246775485403684808192289835241067202493913360147634618032526187612909357823628572756160469898441934932627 | 4623189259617673720895313513439004069073135806528439314059114713347831656892174874753775517108832866267443289771533036582103559017860052094043027223474200 | [
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[
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0.5838... | [] | null | null | null | null | null | null | 3.047721 | 1.749768 | null | CO_1026585557746412482114804 | 10265855577464124821148047817838915541297265723717129034295753910425734256177384183036206272669366947699879706407470002392885892084291588414575260016095258 | 11346293678477349172797587168852438070496457010543321696952731511036072472390263595418138371301099620539627634393312306701116071360425296511096178884417635 | [
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20
] | 32 | 2 | 3 | [
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1
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PO_4942351831525932415482161 | 4942351831525932415482161775456575421012950381406974432762872878277956693366650419501566762859426159688362852912175297937940879166922313217767313341841429 | 2025-04-16T21:51:00 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -224.780912 | [
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[
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[
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4.... | [
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22
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PO_4945900120570212578434898 | 4945900120570212578434898553431097901388827691877447050663717023744363520409203484672236766244766154594515741921992274282179358406361180853730196271756016 | 2025-04-17T18:16:17 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -103.051856 | [
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[
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0.070634... | [] | null | null | null | null | null | null | 4.721169 | 1.725573 | null | CO_8820255821722606760866487 | 8820255821722606760866487944982873676604876893541615901007108125809925791561829900128214793828193753194501595623142355820813824090190728793541004917900019 | 8751887837191309264846992985270867235404769911769101636912121855951587003715162218143057429565529671112595808035465030919466590795559189292386608860866254 | [
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[
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0... | [
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true,
true
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27
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PO_1005818606310047955139586 | 1005818606310047955139586986629920698973739871455143960204828707692381100388408676202156408770322095589649590351351351789105842908790339539374806946890796 | 2025-04-16T17:08:25 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -33.115478 | [
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[
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[
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3... | [
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6,
26
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1
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[
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[
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19,
9
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1
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[
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true
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22,
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16
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17
] | 32 | 2 | 3 | [
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[
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2.039130... | [] | null | null | null | null | null | null | 12.095168 | 4.07772 | null | CO_1078619544798209602086118 | 10786195447982096020861186079140781051521780663202896823084677157873397992519782955157837946802248765258309530121840286540113013228608821156563959937243337 | 7266226821514558252424538565467041672760935190648341788271470342920708255962383339824872155721004630143269788683480223090260137789473534373505547440139975 | [
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[
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true,
true
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8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
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PO_1006060358723581620894365 | 10060603587235816208943657995547653430870643761401953756012237579654390373344148403635644580755938391762572899211076274474643266412583141953711477525838431 | 2025-04-16T21:44:51 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -162.908334 | [
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[
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[
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0.56167... | [] | null | null | null | null | null | null | 4.122348 | 1.626917 | null | CO_1871970759851403826195270 | 1871970759851403826195270551587070491166656958263203159432654482129249959842444248415143398762942071772477802778407916751748868079729302178030059859733937 | 10668069937466209797742578355527568099147027413329868181900709171080427418907259699798876772600426678195170989390613855410379620770114732770868578141992727 | [
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[
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... | [
true,
true,
true
] | Pd16V16 | PdV | AB | [
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0.5,
0.5
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23,
23,
23,
23,
23,
23,
23,
23
] | 32 | 2 | 3 | [
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1
] | [
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PO_1006159372144234880675515 | 10061593721442348806755155327307915913457491490596202117322468895139791480471510899760094728661459033809432484903074893247673006831176190302835882830618953 | 2025-04-16T19:57:22 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -116.065001 | [
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[
2.2720634,
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],
[
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0.56799371,
... | [] | null | null | null | null | null | null | 4.18495 | 1.916847 | null | CO_1271770429658719626518050 | 12717704296587196265180505910690495691122094076634626090070564766165361319098490186536257997741817282026052911919202586913238370828188924235615338015362500 | 10494838977062451819923956667016782305183487119688057990459687069380495417968647446575527035683069007163270721877709690642104218881997373903541949730728420 | [
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[
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[
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[
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true,
true,
true
] | AgAl3Au2CaCl2CrCuFInK2Li2MgNaNiOPPbPd3Pt3Rh2Sn | AgAl3Au2CaCl2CrCuFInK2Li2MgNaNiOPPbPd3Pt3Rh2Sn | A3B3C3D2E2F2G2H2IJKLMNOPQRSTU | [
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"Au",
"Ca",
"Cl",
"Cr",
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"F",
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"Li",
"Mg",
"Na",
"Ni",
"O",
"P",
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0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
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49,
11,
29,
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82,
17,
17,
12,
24
] | 32 | 21 | 3 | [
1,
1,
1
] | [
"hme21_train_6099"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1006389026527873175504533 | 100638902652787317550453323113000275498505860178110605283523579205426749145763659079831978027544540023623418035383534753670340804277176014344592638205474 | 2025-04-16T19:03:17 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -144.377914 | [
[
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[
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[
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[
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[
0.09302504,
3.70447966,
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],
[
-1.00169736,
0.75826... | [] | null | null | null | null | null | null | 8.457398 | 2.488737 | null | CO_5892859568675057030805972 | 5892859568675057030805972610659491982223148476714208479342985301852474719128718545406590541054065433929411734777021376964551682177621357973605197796669433 | 5322844977448009553718806675009271538903664412866152049231128075672342898568806003553731161993023976162978215106780693285928314008012388309368033961400323 | [
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[
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[
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[
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[
4.20406492,
8.00840357,
1.38595829
],
[
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... | [
true,
true,
true
] | HAl2Co2CrF2Fe2InIrKLi2MnMoO2PPbPd2PtRhSSc2Sn2V2 | Al2Co2CrF2Fe2HInIrKLi2MnMoO2PPbPd2PtRhSSc2Sn2V2 | A2B2C2D2E2F2G2H2I2J2KLMNOPQRSTUV | [
"Al",
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"Cr",
"F",
"Fe",
"H",
"In",
"Ir",
"K",
"Li",
"Mn",
"Mo",
"O",
"P",
"Pb",
"Pd",
"Pt",
"Rh",
"S",
"Sc",
"Sn",
"V"
] | [
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0.03125,
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0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
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50,
50,
78,
15,
24,
19,
9,
9,
46,
46,
8,
8,
77,
82,
1,
42
] | 32 | 22 | 3 | [
1,
1,
1
] | [
"hme21_train_7997"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1006213384199256925179053 | 10062133841992569251790534569454859095005815925524595996843961163837510548678343527317613653355014961935667695312248017673320823419356069841535792904719838 | 2025-04-16T18:33:21 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -23.034675 | [
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[
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[
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],
[
-0.36902393,
1.06453484,... | [] | null | null | null | null | null | null | 2.381741 | 1.331825 | null | CO_1266804458571618457955184 | 12668044585716184579551845383284728617358473992355207382512866555770949467808046299455105405233918931780403603945824346588877946939262083197306182507254386 | 6663824705623297107841405735985394786350049348650372453259345960382744865098576886194245469283361616015046730183285294378348555625439704312148252197166598 | [
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[
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[
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] | [
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[
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[
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[
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[
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2.19304386,
7.07376903
],
[
2.16591584,
2.60686404,
6.... | [
true,
true,
true
] | InKNiPdPt2SSn | InKNiPdPt2SSn | A2BCDEFG | [
"In",
"K",
"Ni",
"Pd",
"Pt",
"S",
"Sn"
] | [
0.125,
0.125,
0.125,
0.125,
0.25,
0.125,
0.125
] | [
46,
16,
28,
50,
78,
78,
19,
49
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_train_1647"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1006409615629839708778868 | 10064096156298397087788680874894561080629269175380524869231607277367823180804982536823671561063795079127958312080801869755742796922461938218593933802417646 | 2025-04-17T17:56:16 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -30.024076 | [
[
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[
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[
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[
-0.30515087,
-2.6... | [] | null | null | null | null | null | null | 5.963193 | 2.868043 | null | CO_4047934535545829263484736 | 4047934535545829263484736906112636313132805286378555863741430229998786713520579413239956345327779300838701934194031739543825194516777569371538271513744359 | 3080671381973125417805095863906195677829614129379955511245486203366561220483438040963795085100334391944610524864928031993124897213091430495590860701662312 | [
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[
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[
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8.8
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] | [
[
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[
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[
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[
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[
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4.45890975,
8.14658196
],
[
7.96890644,
8.13583197,
... | [
true,
true,
true
] | HMnOPtS2TiZn | HMnOPtS2TiZn | A2BCDEFG | [
"H",
"Mn",
"O",
"Pt",
"S",
"Ti",
"Zn"
] | [
0.125,
0.125,
0.125,
0.125,
0.25,
0.125,
0.125
] | [
16,
16,
1,
78,
8,
22,
25,
30
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_train_1551"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1006441222370234139539203 | 10064412223702341395392036563113068174558575829363363486644201187676406834079121212726778546930887325509174754465700556916478069312923177084273851331137696 | 2025-04-16T19:56:37 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -96.146405 | [
[
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0.1543113,
0.06748582
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[
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[
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],
[
0.46483401,
5.169535... | [] | null | null | null | null | null | null | 8.072605 | 2.483699 | null | CO_1109193823119750851242575 | 11091938231197508512425755988738251296211221466732136471151820191948099201715538822161865759435275693897981097746159341377778138540462573308754563983771057 | 13315920241474033743639698513346729619881196424379986722003572360651341232338180840631568860086229143331872272020632135035175075403267735764895326888644682 | [
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[
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[
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8.8
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] | [
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[
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3.22475041,
0.69809634
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[
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[
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4.53358312
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[
5.85172658,
7.71779052,
2.03693116
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[
5.98316356,
1.89210472,
... | [
true,
true,
true
] | H4Ba2Ca2Cl2Co2Cr2Cu2Mg2Mo2Ni4O2P2Pb2Sn2 | BaCaClCoCrCuH2MgMoNi2OPPbSn | A2B2CDEFGHIJKLMN | [
"Ba",
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"Cl",
"Co",
"Cr",
"Cu",
"H",
"Mg",
"Mo",
"Ni",
"O",
"P",
"Pb",
"Sn"
] | [
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0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625
] | [
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42,
42,
82,
82,
56,
56,
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1,
1,
1,
1,
28,
28,
28,
28,
29,
29,
50,
50,
17,
17,
24,
24,
8,
8,
20,
20
] | 32 | 14 | 3 | [
1,
1,
1
] | [
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PO_4970214913276728212640659 | 497021491327672821264065911148282634642322607942486865779185961265791189095254034827723137251562414865112303946317014678528498751486678533260380923682173 | 2025-04-16T18:09:08 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -151.159505 | [
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[
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[
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11
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1
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[
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17
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PO_4972433321746385323428619 | 4972433321746385323428619049532953060282912145330995601591146446270799681904974167307310419507764472369977771340284811647071170590739935030763397856551531 | 2025-04-16T18:28:43 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.585391 | [
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[
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PO_4975358564258354256380138 | 4975358564258354256380138575437567757192310529219416829305254613964907545933924283996622960765131185389859353132031088173393674226230990600277534625573071 | 2025-04-16T18:13:31 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -21.28125 | [
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[
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[
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PO_4975981219231375845340923 | 4975981219231375845340923865495907360385773449324518327659665968293775723884931403948276810922764171645957812203166993593363326903871442699949010742046615 | 2025-04-16T16:45:20 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -132.200687 | [
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[
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56
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[
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PO_1008366114713637618614431 | 10083661147136376186144316684569652727817429628772030066791035207679824397456987212234627366052096787200743350963281194740841751603078155433644105935009348 | 2025-04-16T15:44:44 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -163.358501 | [
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[
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[
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true
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true
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1,
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1
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PO_1008921426682185443633438 | 10089214266821854436334381209579236699155401739347386093225773433691623325304454856893926896349991527157351041459805474915593390975505176144066134392605621 | 2025-04-16T16:21:06 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -53.601444 | [
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[
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true
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13
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[
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[
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true,
true,
true
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"Ir",
"Li",
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0.125,
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0.125,
0.125
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46,
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42,
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49,
3,
77
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1,
1,
1
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PO_1009011638289196250492740 | 10090116382891962504927405139625984114875871531453560650627879968530148489270181174398437491728469042984651383859264547357383310110285669873730204888899552 | 2025-04-16T16:24:37 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -233.245472 | [
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[
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1.2678... | [] | null | null | null | null | null | null | 6.973785 | 3.039616 | null | CO_8476638970252118737961450 | 8476638970252118737961450378667619237618624229240453740834659469835913874815179555866766864983511954670684625472081281733057824632930282289923493818754978 | 7938227112241223557607631661626223377875954828013897149771406262611868507010730108005896447678002603171814171211525698636482311848555959799742381631968096 | [
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[
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7... | [
true,
true,
true
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77
] | 32 | 1 | 3 | [
1,
1,
1
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PO_1009009881784218239598526 | 10090098817842182395985263948738252543610046036875490152195430613423825839784935281717809999718955365202696863015046290270232050452817671297483548340942625 | 2025-04-16T18:32:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -23.829374 | [
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[
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0.10675559
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[
-0.87648024,
-0.1432... | [] | null | null | null | null | null | null | 2.056011 | 0.958412 | null | CO_5868761577646333621158067 | 5868761577646333621158067960704304896793789467961946243473041805299007411597217780602387303749959539633546563382484310972526181740968170977855128764249381 | 8146646275505166908530394485481707162963602503889566955099288087538101026708978364253432620430354489458627059544541884233827055575832128378624046182761375 | [
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[
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5.74431607
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[
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... | [
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true,
true
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"H",
"In",
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] | [
0.125,
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78,
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11,
20,
45,
1
] | 8 | 8 | 3 | [
1,
1,
1
] | [
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PO_1009014303282209577335659 | 10090143032822095773356591881973836404919118667796857382865206367589364622583467532916114811955363760230800856245869654070222178803321734730407037667453836 | 2025-04-16T20:23:59 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -23.081225 | [
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0.32550405
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[
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[
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[
-0.02259283,
3.2531... | [] | null | null | null | null | null | null | 3.267912 | 1.564248 | null | CO_8593503181586492117077375 | 8593503181586492117077375145997317214780960131962599263049840068198365114203751853460354928979364503964586869060586692254356898861205807879681917277153096 | 13022737769533444778035963010908018703162255831119844882830978010091432514743574800940605510556808439433878818994671049781609756928101646991401468020739680 | [
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[
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8.35657566
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[
2.61087904,
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... | [
true,
true,
true
] | HAgAuClCrMoPtSn | AgAuClCrHMoPtSn | ABCDEFGH | [
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"Cl",
"Cr",
"H",
"Mo",
"Pt",
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79,
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78,
1,
17
] | 8 | 8 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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[
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0.5284252
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[
0.5160751,
0.82079854,... | [] | null | null | null | null | null | null | 10.305856 | 3.043998 | null | CO_5824176780444742733203818 | 5824176780444742733203818931465312893104941375167703131672984701072798984508734627661705113276229538557103446662100290639934526608685314993737305212671175 | 153427628715644401462000548422273278827215138101543220748539621057841689038797574499761214817536068811918926075920881374956722632776280839813181903606110 | [
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] | [
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[
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[
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[
0.13014531,
5.61085791,
0.16604262
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[
2.57426154,
8.0773917,
... | [
true,
true,
true
] | CHAuBa2Ca2ClCo2FFeIr2K2Li3Mg2NOPd3PtRuTiV2Zn | AuBa2CCa2ClCo2FFeHIr2K2Li3Mg2NOPd3PtRuTiV2Zn | A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU | [
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"O",
"Pd",
"Pt",
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0.03125,
0.09375,
0.03125,
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3,
20,
20,
9,
23,
23,
26,
56,
56,
79,
17,
22,
30,
8,
6
] | 32 | 21 | 3 | [
1,
1,
1
] | [
"hme21_train_17422"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1009203843683626319907434 | 10092038436836263199074348792432981900794920367378099947397216327803282587603349065563129660507807893925147107437735867556700947476596549611513651529280119 | 2025-04-17T18:16:17 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -110.26905 | [
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[
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[
-0.81722839,
0.15086... | [] | null | null | null | null | null | null | 8.741483 | 3.350307 | null | CO_7178972688224152917314889 | 7178972688224152917314889942470406903987674934462085576134131526057202351248549404313604997623591379163167315885815231875908208233641243563901320600675779 | 4995378250008145676150663432095022516155010951321184105659994422091179983931886303404585138474947634507400390415830254949415298812343304979060609440053822 | [
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[
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[
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[
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8.06103606,
5.08239732
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[
4.98231796,
5.33526454,
... | [
true,
true,
true
] | HAg2AlAuCa3Cl2Co2CrIrK2Li2MgMnMoN4Na3PbPd2Pt | Ag2AlAuCa3Cl2Co2CrHIrK2Li2MgMnMoN4Na3PbPd2Pt | A4B3C3D2E2F2G2H2I2JKLMNOPQRS | [
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"Li",
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"Mn",
"Mo",
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0.0625,
0.03125,
0.03125,
0.03125,
0.125,
0.09375,
0.03125,
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20,
7,
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7,
7,
24,
77,
11,
11,
11,
47,
47,
12,
79,
82,
1,
25,
42
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1,
1,
1
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true
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0.25
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9,
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9
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1,
1
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[
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true,
true
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30,
30,
30,
30
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[
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[
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true,
true
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13,
13,
13
] | 32 | 4 | 3 | [
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1,
1
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[
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[
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true
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12,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 4 | 3 | [
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1,
1
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[
10.78634156,
0.4497815... | [] | null | null | null | null | null | null | 14.520353 | 4.800434 | null | CO_1195786422445231089812972 | 11957864224452310898129729121076816476785225383946164176034345566290401830835658199610251389074978091812236829983230778404120970890633131029378723279518455 | 4621596902949454604953363537481069872500943350841315375206976408748095022058767198753804934624736211399546469482018275483256157130439264989786866349804522 | [
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[
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[
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[
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5.6... | [
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true,
true
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7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | 3 | [
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1,
1
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PO_1009122122860140539471754 | 10091221228601405394717547351712169788022297417126155125844504635154583356571852235209195514910641191242820541327981960895440214421994654351910784258837119 | 2025-04-17T18:06:06 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -136.041661 | [
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[
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[
0.00927611,
0.3982302... | [] | null | null | null | null | null | null | 4.100892 | 1.695816 | null | CO_4496311158789819139504442 | 4496311158789819139504442199143159965843538181680696128272379195304357205965237157229270992460657326954671648816187337455192886052789834606483201321236229 | 3886512639817420117997469621971767910169315232795539569890375885230212289014154542097245144281738515824646805575853227087094155981069398642684156453772472 | [
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[
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[
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[
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[
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2.80139033
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[
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... | [
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true,
true
] | H2Cu2Li4Mo2Ni2P4Pd2Ru2S4Si2Sn4Ti2 | CuHLi2MoNiP2PdRuS2SiSn2Ti | A2B2C2D2EFGHIJKL | [
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"P",
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0.0625,
0.125,
0.0625,
0.0625,
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44,
14,
14,
29,
29,
28,
28,
3,
3,
3,
3,
46,
46,
42,
42
] | 32 | 12 | 3 | [
1,
1,
1
] | [
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[
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[
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-0.47... | [] | null | null | null | null | null | null | 2.523212 | 1.385505 | null | CO_7380128701249644843891440 | 7380128701249644843891440377615718265737009081566186009345413013958729737005392139444125582985516870691854889583763460951161428212424059409451260321170601 | 437722550418532139648144203809403997868076490937479112397107516100975810121408212686387072729811392846785761604869022990433432698377261874360395320481025 | [
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3.68567461
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[
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true,
true
] | Mo8Ti8V8Zn8 | MoTiVZn | ABCD | [
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0.25,
0.25
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22,
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42,
42,
42,
42,
42,
42,
42,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_1009303762278242518247137 | 1009303762278242518247137922057755076631582104047404463256690574800989742874442941648015109925255081816803505325622210030513153902101434243820919032807462 | 2025-04-16T17:55:53 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -149.392862 | [
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true,
true
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25,
25,
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79,
79,
79,
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79,
79,
79
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1,
1
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[
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[
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47,
47,
47
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1
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[
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true
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0.09375,
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20,
78,
19,
25,
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44,
29,
21
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1,
1
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[
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[
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[
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true,
true
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56,
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56,
56,
56,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
0.1884544,
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[
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true,
true
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26,
26,
26,
26,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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[
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1.93850265,
3.40521... | [
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true,
true
] | H2AgClIr2MnMo2NNa2ORuTi2 | AgClH2Ir2MnMo2NNa2ORuTi2 | A2B2C2D2E2FGHIJK | [
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77,
77,
8,
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1,
1,
42,
42,
25,
44
] | 16 | 11 | 3 | [
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1,
1
] | [
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[
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[
3.13219363,
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[
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82
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"Pt",
"Ru",
"S",
"Sc",
"Si",
"Sn",
"V"
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0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
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9,
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24,
24,
24,
16,
8,
8,
42,
47,
47,
17,
17,
17,
44,
3,
6
] | 32 | 18 | 3 | [
1,
1,
1
] | [
"hme21_train_2497"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1007426775905202123971133 | 10074267759052021239711332827952763444961385818175044234136957607646438611905255092566263903026184708633404472202509192102454990855754216534080145766239074 | 2025-04-16T21:51:46 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -179.912499 | [
[
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3.26843233
],
[
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],
[
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[
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[
-1.48421211,
0.69989283,
0.1580246
],
[
-0.25742772,
3.727742... | [] | null | null | null | null | null | null | 11.439088 | 3.790558 | null | CO_7272028144049993435273900 | 7272028144049993435273900091262566922319690498829261957694539913403277140779694473388273717652266000888226936155389864697726180804957436104006831265637033 | 6977123326404909077933260160841820189713640396626439697760110385922654119060633394907261883444224193754112427439590818335431755574479807278288908012969853 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.13533489,
1.93412894,
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],
[
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2.05688762
],
[
0.30628963,
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],
[
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6.38647451
],
[
6.99869632,
4.99654426,
7.62305808
],
[
5.88546904,
7.43791127,
... | [
true,
true,
true
] | Mo16O16 | MoO | AB | [
"Mo",
"O"
] | [
0.5,
0.5
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_16320"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1007497618836927266142129 | 10074976188369272661421296721482722272112359836093935524382124707118038510690477121346625599148905676831369135826381068150198378555239766050342253619983819 | 2025-04-16T17:04:26 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -170.465047 | [
[
-2.0265812,
4.56411218,
5.21367445
],
[
0.02546169,
0.25998043,
-0.80210008
],
[
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],
[
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1.91758653,
1.82435023
],
[
-0.28491226,
0.20098006,
-0.19705954
],
[
0.31538212,
-0.2896... | [] | null | null | null | null | null | null | 7.219457 | 2.892564 | null | CO_7014018029776876560083231 | 7014018029776876560083231806740480172641308763421868753859594573071314248102591186596002170578493349717488287868274114620024311554532508792186871645185365 | 9276793100586249250324510975263961403986564089965609655607878571835628690226671063766997274208185106854150700594465349960893283673015710083437655604232456 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
2.07420426,
8.47219138,
2.50184185
],
[
7.57449378,
5.96766518,
7.83748504
],
[
1.51546877,
5.418842,
4.33018309
],
[
8.53038208,
7.0387973,
3.35939727
],
[
5.89305693,
0.21436606,
2.33164642
],
[
2.61642612,
0.28309926,
6... | [
true,
true,
true
] | Al8Pt8Rh8Si8 | AlPtRhSi | ABCD | [
"Al",
"Pt",
"Rh",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
78,
78,
78,
78,
78,
78,
78,
78,
13,
13,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_8189"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1007319343943501297756614 | 10073193439435012977566141729028116928261004027331875762135578895661236373097492096542051797791909282569097833340448595662250162746203243608579203741327201 | 2025-04-16T16:43:28 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -179.798147 | [
[
0.80464171,
1.01283874,
-0.20529333
],
[
-0.60583344,
0.20879733,
0.18352848
],
[
0.14791594,
-0.09145694,
-0.43051731
],
[
0.08715684,
-0.5608231,
0.08956283
],
[
0.37216196,
-0.06783009,
0.49912936
],
[
-0.4620404,
-1.436807... | [] | null | null | null | null | null | null | 3.394402 | 1.145202 | null | CO_1123427142631708749235391 | 11234271426317087492353919392829826264364446870444137186896111245199865911053456390483626802616273924383353872650926819125977262693556867056641170075637970 | 6306313027593459961571512465070083133333644511622186947511197327522460879243302723018716896996751212317762732971626251936587946321732861852548436599024159 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
3.50488398,
3.45234006,
5.47691778
],
[
1.30722205,
3.94965534,
7.1564775
],
[
7.55080665,
4.05119211,
0.75082726
],
[
6.82681331,
6.50782405,
3.8934148
],
[
5.0599531,
7.98861052,
0.83278026
],
[
2.48858386,
0.95084079,
5... | [
true,
true,
true
] | Cl8Cr8Sc8Ti8 | ClCrScTi | ABCD | [
"Cl",
"Cr",
"Sc",
"Ti"
] | [
0.25,
0.25,
0.25,
0.25
] | [
24,
24,
24,
24,
24,
24,
24,
24,
21,
21,
21,
21,
21,
21,
21,
21,
22,
22,
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_2644"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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