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PO_1039280865926375505511357 | 10392808659263755055113572395380941317066399108900353464812595786549266076097722717202740565176947350509501320776549691779499929237043183270360646462929361 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -49.733566 | [
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PO_4024621552800022713487312 | 4024621552800022713487312239145625479726383628494949120296517377636597663003795593183882526511539020501741407414914162412898873744739482346922923780664510 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -45.961563 | [
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PO_4505004069431567466460225 | 4505004069431567466460225670499395399923600876777472005700607931852004712117692701231219423321535226896330736415273830862532910527334533880661170511974200 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -63.202168 | [
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[
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PO_3030233135708705169953790 | 3030233135708705169953790247795128319601688577202938367982622630695540661499630335024725777532275418920744459319863128825296491507163575307223147958999118 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -62.670296 | [
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22,
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PO_1251128687851330713386418 | 12511286878513307133864189515920205840394934250545860652573032949626805494469264562670124167145751051620401489180810255070848018367210035980074527965024388 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -31.056377 | [
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PO_3140186668515052975144446 | 3140186668515052975144446482770069335485844487888422545547600121162063608239417609955552113052575621547998157947874323834939208411547988565196089668656521 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -30.860865 | [
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[
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true,
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0.75
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22,
22,
22
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PO_1018918390348103326983284 | 1018918390348103326983284701033455570524832803113309438993460649943829426861777169920126109671946832557991560157542403969152014883006036871828549749255278 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -85.62756 | [
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[
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[
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[
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9.271155407... | [
true,
true,
true
] | B2Co2N3Ti3 | B2Co2N3Ti3 | A3B3C2D2 | [
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"N",
"Ti"
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0.2,
0.2,
0.3,
0.3
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5,
5,
7,
7,
7,
27,
27,
22,
22,
22
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_3535727244346759816556945 | 3535727244346759816556945648696194932251002974082727103602980917116834523660898654862118128480199768323002513242863612824886607623381508665636840365075289 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -72.33792 | [
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[
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[
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[
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[
0,
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] | false | 0.0805 | direct | -0.176657 | null | null | 0.006117 | 0.002881 | 0.248402 | CO_1319716775868965900610038 | 13197167758689659006100380427902414834947598392318870657594070366422064174850643831384712957084260215238365209966739166037858376729810046958394662920839238 | 12809113526455756870085384202486852511925943370229665111925825903687448501472765183519036394069296160067247377514925128338201929249150847275445001944729814 | [
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[
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[
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... | [
true,
true,
true
] | Co2Ge7Ti3 | Co2Ge7Ti3 | A7B3C2 | [
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"Ti"
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0.16666666666666666,
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0.25
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32,
32,
32,
32,
32,
32,
27,
27,
22,
22,
22
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1,
1,
1
] | [
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PO_1060826096084383694097602 | 10608260960843836940976022559106929251385727753382583074493087945689264762578172947729081569411868557114265171830939665608598647679832211810829547384976584 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.278267 | [
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[
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[
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[
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[
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0.002677... | [
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[
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[
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] | false | 0.0807 | direct | -0.296655 | null | null | 0.003092 | 0.001344 | 0.086356 | CO_8022957525603269929417123 | 8022957525603269929417123383417199297431878179832846061877228144050233581205140184504034247291069641477319216321543971050228536951656453121020515977774700 | 3114609276543653215817257414929322309837728914570270404851977748825657299183585540167720495245341903090449827509583285545065521173308342726155478138669767 | [
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[
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[
1.5... | [
true,
true,
true
] | Co2Sn3Ti3 | Co2Sn3Ti3 | A3B3C2 | [
"Co",
"Sn",
"Ti"
] | [
0.25,
0.375,
0.375
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27,
27,
50,
50,
50,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
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PO_8844946219333916902497315 | 8844946219333916902497315650373735962031631305275424113003508774724803112276685239419243154261520069765077860575238619368198363570643663280839293293619672 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -65.68993 | [
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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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] | false | 0.0338 | direct | 0.018871 | null | null | 0.00758 | 0.003518 | 0.283975 | CO_1307494391427678977209982 | 1307494391427678977209982344566537096479155848030701128517418132252788106217028150015913026024359823974617487596223630900730861259146756135887339892176072 | 11476704705369265925259507743295859183337212931531430316847016067738845537916139176990962966588726082223818566950305411386763584743798417597971327769025545 | [
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[
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... | [
true,
true,
true
] | Co2Sn7Ti3 | Co2Sn7Ti3 | A7B3C2 | [
"Co",
"Sn",
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] | [
0.16666666666666666,
0.5833333333333334,
0.25
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27,
27,
50,
50,
50,
50,
50,
50,
50,
22,
22,
22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82909__id_agm002322279"
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PO_5661777990723415744004196 | 5661777990723415744004196729312352957616602683402227254807268357567399071594452383305244782705656964094129215002237757607970684868424861449826600058727226 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.257874 | [
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[
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[
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[
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[
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] | false | 0.053 | direct | -0.255469 | null | null | 0.084881 | 0.024771 | 0.075829 | CO_6220530309536280520223259 | 6220530309536280520223259289424087668444523414088512870848542887087365294362467912362227898966519295595214205772240890143887617179044819026746599862434335 | 2244117762650641330278744765197608319293311733727506532445253961068646393327751957276596603259571944760525668233400123967795412201982969486663276327697436 | [
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[
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[
... | [
true,
true,
true
] | Co5Ti3 | Co5Ti3 | A5B3 | [
"Co",
"Ti"
] | [
0.625,
0.375
] | [
27,
27,
27,
27,
27,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82910__id_agm002190733"
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PO_1702042197446517784483048 | 1702042197446517784483048258608028565612759838974000340964881076447263645448117483009326732356227088564157715901503741124173844398992208627548476877758597 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -71.64717 | [
[
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[
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[
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[
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[
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-0.00... | [
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[
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[
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] | false | 0.119 | direct | -0.495125 | null | null | 0.038469 | 0.023858 | 0.111322 | CO_7899446853061356787580839 | 7899446853061356787580839375519360196698966872675547554580449165678200956963174877929486530156009597382715814672437969568110654921156883834819082289741556 | 7497171344627509495280567560476176533898282426644129427212338619203148273529662340799551605162105525652281638195187041127164777918260979524361364050440104 | [
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[
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[
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4.173466448842965... | [
true,
true,
true
] | C4CoTi3 | C4CoTi3 | A4B3C | [
"C",
"Co",
"Ti"
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0.5,
0.125,
0.375
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6,
6,
6,
6,
27,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82911__id_agm002139750"
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PO_2235890060155426338933893 | 2235890060155426338933893772188133572741353003547126125031741460149589981479140813984672110161413887553054399347299036836887719303244110141046294240470580 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -76.10067 | [
[
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-0.01521794
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[
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[
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[
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[
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[
-0.00052357,
-0.0040... | [
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[
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[
0.09365935,
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4.4092846
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] | false | 0.0301 | direct | -0.502089 | null | null | 0.01523 | 0.010171 | 0.040679 | CO_7026480437922619926780284 | 7026480437922619926780284366221113415726111455727362739272227233263264997445111889931670971108688114005532848875911891212344484826045527000815129206213815 | 10274279711958089899154108919500356350989612489929188355373957780876956234469371760254319707065039480324452404292607909553047456469910851439088914926551499 | [
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[
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[
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[
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6.243821195498288
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[
1.8567901820724064,
-0.00024642488741823766,
3.547... | [
true,
true,
true
] | Co4Ge4Ti3 | Co4Ge4Ti3 | A4B4C3 | [
"Co",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
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32,
32,
32,
32,
27,
27,
27,
27,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82912__id_agm002244696"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 2854237958704392012516722545198923587947462267528515640172565765039847790679123349945809436694727776833817852857902071304913859129346778486823180670086918 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1673153903065901997764199 | 1673153903065901997764199855520483205964830262852063107908909491014216862862471659958914710014269740650681149966456780268534173541268333898309636284934980 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -46.592545 | [
[
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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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13.118254,
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[
0,
0,
13.118254
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] | false | 0.094 | direct | -0.355369 | null | null | 0 | 0 | 0.181669 | CO_2568258420616851840488839 | 2568258420616851840488839205094906149135349738236891440361175135667122424244185236714670863364758397917121658317028992040305915715223598465623136568570417 | 6092055683929557894811412822896260657540393618054170741688054012636733342661450378122769810400494646562728190278345587688145486111359741546924180390748782 | [
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[
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[
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[
2.01675932,
0,
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[
2.01675932,
2... | [
true,
true,
true
] | H4CoTi3 | CoH4Ti3 | A4B3C | [
"Co",
"H",
"Ti"
] | [
0.125,
0.5,
0.375
] | [
1,
1,
1,
1,
27,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82913__id_agm002374158"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 11829511954226353803961453934920956318655054443389833501488778646434295247989601301777489271763990208534996874324129798511926029900310087277565215473575679 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_4047987749925006815628341 | 404798774992500681562834146704893063924042616080681095415160320978801202418448144948251428008797878923504897972650794362813854739586505225742434898367275 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -87.77052 | [
[
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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,
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[
0,
0.01201912,
-0.02551... | [
[
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0
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[
0,
2.6865687,
0
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[
0,
0,
0.2186071
]
] | false | 0.0467 | direct | -1.02843 | null | null | 0.028205 | 0.017115 | 0 | CO_3744335046200598529801803 | 3744335046200598529801803516406216052527686778814535993348516080764607890956908641323295786905507530287125444370599184920292293311435882806547474046479572 | 2473418053839288089874703622724661976960747988360726476984264480174854385118430042873645817415663561346386185323728590674452593674614665085341386577335479 | [
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[
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0
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[
0,
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[
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[
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[
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[
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3.8525584316348978,
7.637246350915856
],
[
1.4992170... | [
true,
true,
true
] | Co2N2Ti6 | CoNTi3 | A3BC | [
"Co",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
7,
27,
27,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82914__id_agm002164943"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 12348898773823554626410808010852663888698842157447408865446023303096371237066697159066142556528692271849982112862877586327683880499604924566458186703194447 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1983719259233739759546726 | 198371925923373975954672673016373388337877169519414876883317453479846376970652921585944761454376812871408496751077316005307903517378465596628601698860199 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -43.027645 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.19947357,
0,
0
],
[
0,
0.19947357,
0
],
[
0,
0,
0.19947357
]
] | false | 0.1145 | direct | -0.856906 | null | null | 0 | 0 | 0.171524 | CO_5201155562162494146048951 | 5201155562162494146048951040551130759030113532999034986410385501447277854306198759077244097585759243848225709400395715555787452292881813777459890110004030 | 7949681487213651600455061910340484634638742402307850307876217583680920301713333015721672239347775286273854730327031759471251197689581654007639495080555531 | [
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0
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[
0,
4.0515357,
0
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[
0,
0,
4.0515357
]
] | [
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[
0,
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0
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[
2.02576785,
0,
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[
0,
2.02576785,
2.02576785
],
[
2.02576785,
2.02576785,
0
]
] | [
true,
true,
true
] | CoNTi3 | CoNTi3 | A3BC | [
"Co",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
27,
22,
22,
22
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82915__id_agm002346698"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 3327142733805257150681142045394371137072301364374614436014756290363724553549556161469964955714990846218703373890691436655390554803182938640199177961037111 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_6663379237705281055302395 | 666337923770528105530239546548504884671711573419862350312823152987832866838959608222176431496617003333243363693559972079601013440060013345219039634546997 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -44.51373 | [
[
0,
0,
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[
0,
0,
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[
0,
0,
0
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[
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0
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[
0,
0,
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],
[
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0,
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] | [
[
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0,
0
],
[
0,
-5.8331785,
0
],
[
0,
0,
-0.9347314
]
] | false | 0.012 | direct | -0.360072 | null | null | 0.043609 | 0.016923 | 0.036122 | CO_9651677456679552547043947 | 9651677456679552547043947009263825414858141552398951107359813338917552933910973741413145488659879871081107335241259561350495397744039404702819195018515817 | 12600523487217326924348051952487880690857537932885423942236785702749771500639375762507459104191988349365694720545311919348855058562707916333436794529621956 | [
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0
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[
0,
3.00613796,
0
],
[
0,
0,
8.93324148
]
] | [
[
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1.50306898,
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[
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1.50306898,
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[
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[
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0
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[
0,
0,
5.929676299243708
],
[
0,
0,
3.003565180756291
]
] | [
true,
true,
true
] | CoNi2Ti3 | CoNi2Ti3 | A3B2C | [
"Co",
"Ni",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
28,
28,
27,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82916__id_agm002322281"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 304904176050627848327900544548798472119905432170009421402746928108732537831225856476940324356300619870432742376301236712794347591116553297002214910473342 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_2527174943507855643100691 | 252717494350785564310069169064152184295285160168687120076207788675556595279270314322211156461126945981369279521116875104061472067029993314039496448149092 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -83.21489 | [
[
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0.02492289,
0
],
[
0.0050337,
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0
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[
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[
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[
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0
],
[
-0.00044874,
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0
],
[
0.002473... | [
[
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0
],
[
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2.5946105,
0
],
[
0,
0,
0.62145776
]
] | false | 0.0611 | direct | -1.17172 | null | null | 0.04033 | 0.022253 | 0.209383 | CO_1908802495911525050670890 | 1908802495911525050670890322559839677786662269167313801488888653778983612654321501509367007147256123127603361582065852447931033696955771378043870834307725 | 5082839123503211315747895664152773574213847611113834472618601061674729160541359884053391580050696300585164522506035608927095286360933531610937550977629124 | [
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0
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[
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5.13817115,
0
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[
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0,
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] | [
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2.033343435
],
[
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[
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[
-2.419385252e-7,
9.248597459999999e-7,
8.133372763995151
],
[
-0.0... | [
true,
true,
true
] | Co2O2Ti6 | CoOTi3 | A3BC | [
"Co",
"O",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
27,
27,
8,
8,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82917__id_agm002300439"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 6158853729338502861949117547875459120955652244718711728857371924946642692767404198460407430453066851249908591456191487299559730988908157396431872740106097 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_8422559232548094997280026 | 8422559232548094997280026525825431799471348795169929965871821952804038205422631418669278219228488384134706297162564242861594883667530242100840775958530165 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -56.823864 | [
[
0,
0,
0
],
[
0,
0,
-0.0015873
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[
0,
0,
0.0015873
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[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
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] | [
[
6.8341956,
0,
0
],
[
0,
6.8341956,
0
],
[
0,
0,
6.758003
]
] | false | 0.0777 | direct | -0.595621 | null | null | 0.005695 | 0.002428 | 0.009662 | CO_8149052029784582334856913 | 8149052029784582334856913279543908482590168954090728310907233453509308516132061332673417779324766587185235783161072182889930559451271678301126801411723297 | 8454979590064439269658243458815521038316101992693943650704755478237160116268674518569882814451649579176431498772625464213601628167688369635558750870263706 | [
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0,
0
],
[
0,
3.07177814,
0
],
[
0,
0,
9.07513405
]
] | [
[
1.53588907,
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4.537567025
],
[
1.53588907,
1.53588907,
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],
[
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[
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0
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[
0,
0,
5.983419832132195
],
[
0,
0,
3.091714217867807
]
] | [
true,
true,
true
] | CoOs2Ti3 | CoOs2Ti3 | A3B2C | [
"Co",
"Os",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
27,
76,
76,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82918__id_agm002358349"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 6435270623716923509392297226400143065792479314725308826679219780262615939834037759570062351201993407470624635764737656044904916179623415661725889764597080 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_3750934836749710261869537 | 3750934836749710261869537601692949062637047615234595141051487176963823356518671945347060056636211327073434518293011289158167264936782428778335926788920824 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.191505 | [
[
0,
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[
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[
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[
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[
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[
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[
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[
0,
6.536171,
0
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[
0,
0,
6.679567
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] | false | 0.1415 | direct | -0.417443 | null | null | 0.003057 | 0.001982 | 0.004322 | CO_1005879327224701438872435 | 10058793272247014388724352588111823806635571430905606721741948289968359390618565244403095443684391271339318156718256532621491638333657814087228126152202049 | 3764410201018337454487915421991897541727901677216458779446328978435053742064372490457414844539930446623473759278589452358666352157279832300625789595743604 | [
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[
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0
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[
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9.17236469
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] | [
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[
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[
0,
0,
6.06883859537201
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[
0,
0,
3.103526094627991
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] | [
true,
true,
true
] | CoRe2Ti3 | CoRe2Ti3 | A3B2C | [
"Co",
"Re",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
75,
75,
27,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82919__id_agm002383798"
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PO_5797767444544544892095062 | 5797767444544544892095062164622399168866411699710151190959313096962723240846303310792371582025653174512002320742327336939981107159153238063003975882100028 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -71.45493 | [
[
0.0064652,
0.00616167,
0.00524798
],
[
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0.0025182,
0.00524798
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[
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0.00524798
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[
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[
-0.00210356,
0.00867986,
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[
0.00856876,
-0.0025182... | [
[
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0
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[
3.1e-7,
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0
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[
0,
0,
1.4447076
]
] | false | 0.1698 | direct | -1.58996 | null | null | 0.010359 | 0.007268 | 0.005116 | CO_2881381360079095098591465 | 28813813600790950985914656325491819621027762015277111834026622396888413201217245777847847596333177601170821676815933115536223272620163597650373320596730 | 5928683723102826777525040680328513965006775157123019230528796334166748412917786945297659320403525821707999165157387042213561054437513036852538334188942334 | [
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[
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0
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[
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] | [
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[
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[
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[
4.897682087670293,
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1.4648053339488813
],
[
... | [
true,
true,
true
] | CoS6Ti3 | CoS6Ti3 | A6B3C | [
"Co",
"S",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
16,
16,
16,
16,
16,
16,
27,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82920__id_agm002182925"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 2831834331368514160221212718713896769688456006725316156121563354937882700930501204543110783256023593382585974683739201077735544361419334512690337731928162 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1199832807682133633618069 | 11998328076821336336180696070017910544194620318074163192593315064036171067920686976385589739021105029187517827897330355024173175369421282060241161333664064 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.52342 | [
[
-0.00000396,
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0.00000178
],
[
0.0022346,
0.00040529,
-0.00081206
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[
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0.00068459,
-0.00103869
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[
0.00053783,
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-0.00094788
],
[
-0.00222904,
-0.00040895,
0.0008235
],
[
-0.00053157,
0.0023... | [
[
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[
-0.01338013,
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0.02051431
],
[
-0.01358877,
0.02051487,
1.5664848
]
] | false | 0.1216 | direct | -0.982559 | null | null | 0.002568 | 0.001684 | 0.023663 | CO_1219128507851365752542042 | 12191285078513657525420427750308616736381699954845686682725837024690037843558782640904284857072095416207208864538780167244204093150763536768114576386160032 | 178540738793566684465637092690689050825032273377348812927298249834248637689884290507468535773911209287307061281046224674693393081867350930552468738381648 | [
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[
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[
3.06848675,
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5.93411301
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] | [
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[
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[
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[
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1.771807660980518,
4.370107683048485
],
[
5.11... | [
true,
true,
true
] | CoSe6Ti3 | CoSe6Ti3 | A6B3C | [
"Co",
"Se",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
27,
34,
34,
34,
34,
34,
34,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82921__id_agm002358584"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 2021028702704520818084865738233752182977200056699604814771777951964923708320550564249229450823922089612732598667181101891950422122178823583583382022530460 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_2674188184915645692635079 | 2674188184915645692635079066104221088968585299484246691867948633669371380522012631708389294142053321561368691925430950313538784061328005447745772783143064 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.82682 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.149672,
0,
0
],
[
0,
4.149672,
0
],
[
0,
0,
4.149672
]
] | false | 0.1112 | direct | 0.122106 | null | null | 0 | 0 | 0.165956 | CO_1015230933621600913733227 | 10152309336216009137332275690309258241416060490525586341821234095245238983942985612853140182247524052455624300430156174399987297430876569318538038609374224 | 4926843317202942724862295456537707270431142032841419682448617041976910394728276369847656364808062460604410929575753150917664626117659728622670531193011972 | [
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0
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[
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0
],
[
2.21599639,
1.27940611,
3.61870695
]
] | [
[
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[
0,
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0
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[
4.43199278,
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1.809353475
],
[
2.21599639,
1.27940611,
0.9046767375
]
] | [
true,
true,
true
] | CrTi3 | CrTi3 | A3B | [
"Cr",
"Ti"
] | [
0.25,
0.75
] | [
24,
22,
22,
22
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82922__id_agm002244697"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 9500513924406100126290659321689575584703009276962186022857130281008578814568887187912647546458778078172207490638345321661389210139533617920608810744621955 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_5004929562584917231774583 | 5004929562584917231774583015016415384299925313827069673100669025318908745578979237367842240955258977640464931183984592576639301601381313976621073554695005 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -50.882496 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
-0.00754085,
-0.01306114
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[
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0
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[
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[
0,
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[
0,
0.00531364,
0
],
[
0,
-0.00265682,
0.00460... | [
[
7.292068,
0,
0
],
[
0,
4.0480237,
0
],
[
0,
0,
4.0480237
]
] | false | 0.1035 | direct | 0.034817 | null | null | 0.015082 | 0.007648 | 0.152942 | CO_5111511331247981740968078 | 51115113312479817409680784197739949981486531082512965547932523108538720528102626776149608773228228462538688922931498573729609347569389338463416195555194 | 6416664816804809543740706614310705261241883550297176984940042945361072796002408524623127371503076434490620526821436962251054988031646075870968569905310088 | [
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0
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[
0,
7.33875068,
0
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[
0,
-3.66937534,
6.35554452
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] | [
[
0,
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2.1185148188148513
],
[
0,
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[
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[
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0
],
[
1.5428647,
-1.5256686204854086,
2.6425355658115905... | [
true,
true,
true
] | Cr2In3Ti3 | Cr2In3Ti3 | A3B3C2 | [
"Cr",
"In",
"Ti"
] | [
0.25,
0.375,
0.375
] | [
24,
24,
22,
22,
22,
49,
49,
49
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82923__id_agm002190734"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 4885549944432469411169520015337463969431554121127615509247048721630467399181024480851522929169780393096309942032765067960039982022144454754047405447124099 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1229549494788110989312712 | 12295494947881109893127122708315905319850433997858782662757346653805791717344041920768445313850979357631633726132287881393527825073049709590702604929913856 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -83.304054 | [
[
-0.0026545,
0.00258052,
-0.013016
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[
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0.00289734,
0.01025309
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[
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0.013016
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[
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[
0.00395169,
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0.00289225
],
[
-0.00395169,
0.00763447,
... | [
[
6.036301,
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[
0.00159232,
6.2141733,
-0.02417708
],
[
-0.02025967,
-0.02417783,
6.382348
]
] | false | 0.0304 | direct | -0.238904 | null | null | 0.013532 | 0.007827 | 0.162151 | CO_4532228304515028977366429 | 4532228304515028977366429370227409009065806287809019310574522260145817766412346486298837305501950876230598443203076010327357216079580665444006351661873201 | 9082615003555411871208034532663205816778403385544970129159176559499361128001828095470318211188628809136776773014329931755763423140212186686643573037252976 | [
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[
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0.00108246
],
[
-1.54532908,
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6.55390404
]
] | [
[
1.5412072334206801,
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[
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[
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],
[
1.5432563975717593,
5.842489400595374,
2.396100829061519
],
... | [
true,
true,
true
] | Cr4Ge4Ti3 | Cr4Ge4Ti3 | A4B4C3 | [
"Cr",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
24,
24,
24,
24,
32,
32,
32,
32,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82924__id_agm002322563"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 3558918509120142925344596940787224697170119265458807947351025266332983994947090513227990215737908779657159712377974852009148558094577271301172931574532656 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_6223687075897891890796210 | 6223687075897891890796210299413186117549688529269990520423007417578912105377258630810540411907875777609448058907050542412427741693570951452052616261364045 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -100.72206 | [
[
-0.00272258,
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-0.00035011
],
[
0.00272258,
0.00156887,
0.00035011
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[
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[
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0.00005767
],
[
-0.00246269,
0.00028673,
-0.00315972
],
[
-0.00420498,
-0.0000... | [
[
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[
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0.83417076,
0.00583466
],
[
-0.02035135,
0.00583555,
1.0080684
]
] | false | 0.0357 | direct | -0.914683 | null | null | 0.004205 | 0.00285 | 0.411533 | CO_1042620201003055986111009 | 10426202010030559861110090511552384135854801921499133198606773664971076343847985622267652805968046260200149299010785936746059388921654409390369977592775599 | 7766428382907532724333981901587364441668078523043573151750059393932618245670744128038005926220390619848037885406910473355387536627684607648726050264478639 | [
[
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[
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0.00123824
],
[
-2.14850963,
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8.08336779
]
] | [
[
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[
2.344097839353017,
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[
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1.4598097168414907
],
[
0.4158481044336555,
1.802909655908307,
1.364012366633176
... | [
true,
true,
true
] | Cr2N6Ti3 | Cr2N6Ti3 | A6B3C2 | [
"Cr",
"N",
"Ti"
] | [
0.18181818181818182,
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22
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1,
1
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PO_1983923876687672495778691 | 1983923876687672495778691207706286190049746459260773694125990226097312479814281854099829444593803985323796946158724730182957735384314318922186008195216025 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -74.623375 | [
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[
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[
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[
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... | [
true,
true,
true
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"S",
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0.1,
0.6,
0.3
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24,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_5856246340105299842324670 | 5856246340105299842324670579089866623570105804546673661363659872280199251678970475088875990924754349738225961756061882488111015649162425577696103629420845 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -64.52416 | [
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[
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[
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0.0160... | [
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[
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[
5.14265... | [
true,
true,
true
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"Se",
"Ti"
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0.1,
0.6,
0.3
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24,
34,
34,
34,
34,
34,
34,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82927__id_agm002321850"
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PO_6644409846291565141372098 | 664440984629156514137209806593947014012477681367089830600784250167706990486451641926142887027186677649183114559455388836220691283389515971335507626311409 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.16823 | [
[
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[
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[
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-0.00178... | [
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[
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[
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[
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[... | [
true,
true,
true
] | CrTe6Ti3 | CrTe6Ti3 | A6B3C | [
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"Te",
"Ti"
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0.1,
0.6,
0.3
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24,
52,
52,
52,
52,
52,
52,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82928__id_agm002358585"
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PO_2320928013733200084084249 | 232092801373320008408424904377730475275770285518377027478542176462646627552746676622135949389264942875676712891761271759052168461012458507675855505961306 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -56.02375 | [
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[
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[
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... | [
true,
true,
true
] | Cu2Ti6 | CuTi3 | A3B | [
"Cu",
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0.25,
0.75
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29,
29,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82929__id_agm002190736"
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PO_1339187926892538972230787 | 13391879268925389722307872229524407346513535431741482872648703502393509488485271187683260605107139338138186495113515997487498857761235504464455643401966253 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.25945 | [
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[
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[
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[
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] | false | 0.1375 | direct | -0.072685 | null | null | 0.018729 | 0.009458 | 0.050428 | CO_5512556195642956248565106 | 5512556195642956248565106712796397037858534033966255387490991516877980776449142553069302681002159445265987569326124967292509769798337143258627226291868250 | 1710223702513503632821707673170385126890090264519913423714421316291218483114633753988719624263186231669136095694129253937901129729827677711008005755484742 | [
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[
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[
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1.55228686... | [
true,
true,
true
] | Cu2Ti3 | Cu2Ti3 | A3B2 | [
"Cu",
"Ti"
] | [
0.4,
0.6
] | [
29,
29,
22,
22,
22
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82930__id_agm002322283"
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PO_8476001539202603937971923 | 8476001539202603937971923430467541783717684925475860147561657261944949925543461598444260189328824490213439413731634141558915164014251831527030630481741841 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.45186 | [
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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,
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1e-8
],
[
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1e-8,
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] | false | 0.1471 | direct | -0.34554 | null | null | 0.008324 | 0.005209 | 0.04034 | CO_5368113707304582839123150 | 536811370730458283912315019226446530167452340239662050183686903189843460980775248488969467610419621090083364143323126481717935347843299513291281777824273 | 1711312126903839065929456758061943831097156062597290379786200897168061736512612375855151146384761437181677592610705558574754041951619614235053669579869772 | [
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[
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[
0,
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1.3062... | [
true,
true,
true
] | Cu4Ge2Ti3 | Cu4Ge2Ti3 | A4B3C2 | [
"Cu",
"Ge",
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] | [
0.4444444444444444,
0.2222222222222222,
0.3333333333333333
] | [
32,
32,
29,
29,
29,
29,
22,
22,
22
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82931__id_agm002190738"
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PO_7048528487904406542695561 | 7048528487904406542695561634005936081381140534001783933580277873284022656454189598215171575567031523598247254261028175701331930922472144297003149790991295 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -42.838432 | [
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[
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[
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[
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] | false | 0.0893 | direct | -0.277761 | null | null | 0.008089 | 0.00343 | 0.065713 | CO_8611292358452540951408175 | 8611292358452540951408175526843463893119243261146435355612809270100573325928577916563345558489491495036379370268763401460231166196024359815435171989337496 | 7029063760452647631205555725669510158773937938494196132931695085467149783381782360383399657590567060710332035835765291526715786994564564634211772383213702 | [
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[
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[
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[
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[
0,
0,
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[
0,
0,
3.0755774989960822
]
] | [
true,
true,
true
] | Cu2RuTi3 | Cu2RuTi3 | A3B2C | [
"Cu",
"Ru",
"Ti"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
44,
29,
29,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82932__id_agm002383800"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 11036021095848209740029089367587483579430267222592211339694148839674654400692547197743828799462991970550332452749699627670027410750760044897883655921070514 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_5371619524313179137445968 | 5371619524313179137445968649975998683987877093386134897532485040475825109563569144593723759930224734818124809042518215644114629960060144497451791616133522 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.67588 | [
[
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[
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[
0,
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[
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[
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[
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[
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[
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[
0,
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[
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[
0,
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[
0,
1e-8,
-6.695347
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] | false | 0.1235 | direct | -0.413619 | null | null | 0.013132 | 0.005078 | 0.018958 | CO_1189816065949232417877218 | 11898160659492324178772184380717879667167591246202170464229022800356563954914560153189833940720258329183817054685611526002087322807363922173034428913239903 | 7485263135455429761911670538058067410749707098318020716809659015148328909992623160799722715784130517064969199968717602874249402937153093733071849548282407 | [
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[
0,
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[
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0,
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0
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[
0,
-0.7618672768177301,
1.3... | [
true,
true,
true
] | Cu4Si2Ti3 | Cu4Si2Ti3 | A4B3C2 | [
"Cu",
"Si",
"Ti"
] | [
0.4444444444444444,
0.2222222222222222,
0.3333333333333333
] | [
14,
14,
29,
29,
29,
29,
22,
22,
22
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82933__id_agm002186620"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 8016825672786834475600282392046949348165948778415061269384025672389895659131746245352579189883809256781395355729860571479507425513679450300500313796279537 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1298246728697450202672128 | 12982467286974502026721286911635226679160660692622125700655701390213572875670483597968696258128453586025937332195780745691416703155754797512618762229352747 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -44.880936 | [
[
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,
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[
0,
0,
0
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] | [
[
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[
0,
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0
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[
0,
0,
-10.508634
]
] | false | 0.0705 | direct | -0.083504 | null | null | 0.033736 | 0.022161 | 0.030468 | CO_9369295409385797313868878 | 9369295409385797313868878517183842169188593950393422733765927580019211070814423757410347945974695560428491841820117124652915546084634542694828558749338121 | 2253648453751033263125320819376870938505509880513968436826414882301306792140360829106898120302801872637565169949263699622260522940440503456698868071923924 | [
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[
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0
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[
0,
0,
11.1603674
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] | [
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[
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[
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[
1.573403075,
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],
[
... | [
true,
true,
true
] | Cu5Ti3 | Cu5Ti3 | A5B3 | [
"Cu",
"Ti"
] | [
0.625,
0.375
] | [
29,
29,
29,
29,
29,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82934__id_agm002190739"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 5393201546152791864770822820885977218781351038191288074214295265571760129729797831022341260150184740544393405013617816536917059128645978274095746044096747 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_9535558521820982621430746 | 9535558521820982621430746751617680368415180555524886042778705159077532285213110299489367687111170052238760362971606574052240965996027341372269047771159489 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.797703 | [
[
-0.00120225,
0.00127558,
0.00311552
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[
0.00120225,
-0.00127558,
-0.00311552
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[
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0.00143812,
0.00133886
],
[
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-0.00143812,
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],
[
0.00494485,
0.0057513,
0.0075626
],
[
-0.00196146,
0.0060786... | [
[
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[
-0.0422188,
-2.490155,
-0.00836144
],
[
-0.08271455,
-0.00836271,
-3.750982
]
] | false | 0.105 | direct | -0.292816 | null | null | 0.02581 | 0.010535 | 0.069275 | CO_6174218806294159580026502 | 6174218806294159580026502279240457771591957343312310604044963630429689615045955566675279535059658331105871327144950879053725818846563814414054336147177178 | 5662794952584737012532135016269817589517343618771652224025262087941889865154431177873485708757074325155537001844178934810297460804472549443465620556617290 | [
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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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-1.9711430182687415,
6.42559860929604... | [
true,
true,
true
] | Cu4Ge4Ti3 | Cu4Ge4Ti3 | A4B4C3 | [
"Cu",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
32,
32,
32,
32,
29,
29,
29,
29,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82935__id_agm002244698"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 465573163772340160119641380243226816770643980991777624456303405028646034997596706829230135975619375754135487974198181188736411838985099389902480563817471 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1305667627072095033430420 | 13056676270720950334304204778543302688630588814349992455548007630899143248319219697232436726886781168287617521755620767502390049858331816759845270423726279 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -80.68878 | [
[
6.1e-7,
-0.0000108,
-0.0000258
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[
6.1e-7,
-0.0000108,
0.0000258
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[
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[
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[
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[
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[... | [
[
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0
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[
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0
],
[
0,
0,
1.2982426
]
] | false | 0.0868 | direct | -0.920304 | null | null | 0.027116 | 0.011292 | 0 | CO_9398380220521440879969238 | 939838022052144087996923848605782709430443657739341481110699737506574471167702538343513316457458187054392127221541815179212379605606677232013491246748635 | 166019812877713527710817711053667772879992829985689555422797918773856309699858610471614009600932767020344819235708166976691370860821498961210538569250582 | [
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[
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[
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[
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[
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[
-0... | [
true,
true,
true
] | Cu2N2Ti6 | CuNTi3 | A3BC | [
"Cu",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
7,
29,
29,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82936__id_agm002224398"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 1011186475266586976477978604556912497887104910688711824895924107719303084509117051702572721619279009398036810749971329522282059771834625907443537610812621 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_9690758499173638871025165 | 9690758499173638871025165095242130131280706659639807969240066746073083040638904788509421241931483374468226450128415111308796085262453034976495432605748134 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -40.129158 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | false | 0.046 | direct | -0.877257 | null | null | 0 | 0 | 0.043047 | CO_5339488549048371745914376 | 5339488549048371745914376394810672833130277750517709559641094358243118376360015455208581539313257917409883701913589515440590789243218747206526086485039331 | 2543012907789233723103697991724047982779326648933530015960741204162217277376946363432535987615838624948504819126570471029116659150511132973859007339356321 | [
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0
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[
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[
0,
0,
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] | [
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[
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[
0,
2.040785625,
2.040785625
],
[
2.040785625,
2.040785625,
0
]
] | [
true,
true,
true
] | CuNTi3 | CuNTi3 | A3BC | [
"Cu",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
29,
22,
22,
22
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82937__id_agm002346699"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 1035382128427673887420464675357270456720882987868603981518398373258888542277100163189845755293237630266038888690324995353110269559630809292223338986928509 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_9237517905598641294970088 | 9237517905598641294970088467135995781857121600844743406504640390862953889364746649748599512486830691833232519307147348968114038657081824762716855869036151 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -78.332565 | [
[
-1.1e-7,
-0.0000238,
-0.00002719
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[
-1.1e-7,
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0.00002719
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[
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[
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[
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0
],
[
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0.03988309,
0
],
[
0.0031176,
... | [
[
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0
],
[
0.44825968,
-0.12242667,
0
],
[
0,
0,
-0.84469396
]
] | false | 0.1108 | direct | -1.283536 | null | null | 0.041631 | 0.030983 | 0.008309 | CO_6535452436477274691494972 | 6535452436477274691494972846072779398269197564819503033328242009835932201987425723941140119601870688235831768716768767598792285001409760557817351025786576 | 11279112425919934056186072528751914132879287557366317564589339683332857424423458536547256796246526284429300592562194587587013468639262831955687027824229912 | [
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[
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0
],
[
0,
0,
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] | [
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[
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[
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6.179328292499999
],
[
... | [
true,
true,
true
] | Cu2O2Ti6 | CuOTi3 | A3BC | [
"Cu",
"O",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
8,
8,
29,
29,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82938__id_agm002231602"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 1322529733287208747638288254710707989852099470093405793610237287649878738365905004574918637211159823312279293886921287385794503724617798395380984130685478 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1229080859066440790316956 | 12290808590664407903169565907544765795545956903505665021725969434363306446126244755950033715727172416645822696885069932206327514759726799316442093610419723 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -40.21963 | [
[
0,
0,
0
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[
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[
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[
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0
],
[
0,
0,
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[
0,
0,
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] | [
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-2.2837613,
0,
0
],
[
0,
-2.2837613,
0
],
[
0,
0,
-2.455654
]
] | false | 0.071 | direct | -0.340595 | null | null | 0.002571 | 0.001348 | 0.078126 | CO_1054086027523248462044610 | 10540860275232484620446107863610642292455663481962298515877427927819953502588199721508170889722054572763716621669434437013360700469755767878612430119724756 | 11228263857279847651735498869844420483962715988216154947091380590369376790997609534148734358328394333306862729342083554479925383317095624011946176968239010 | [
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[
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[
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[
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] | [
true,
true,
true
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"Pd",
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0.16666666666666666,
0.3333333333333333,
0.5
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46,
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22,
22,
22
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1,
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1
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PO_4890425199786231213240026 | 4890425199786231213240026910582774863406494013191127609962822051763810551218103431113836688659060503413071795021341560071041400535324713953982720804079667 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -49.438953 | [
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[
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] | [
true,
true,
true
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0.16666666666666666,
0.3333333333333333,
0.5
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44,
29,
22,
22,
22
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1
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PO_1260374716179189830258770 | 12603747161791898302587709719651455131317548791058454711840571761544155533063465712098089104031201381730887574952061039839844386294142879347215884270670234 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -68.25276 | [
[
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[
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[
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] | false | 0.1451 | direct | -1.569767 | null | null | 0.003428 | 0.002404 | 0.020793 | CO_9669349467012703983387830 | 9669349467012703983387830089088173516779721067156905428030982581785665299093056364317503290581924839887871311985235560760105282378927528792355856007050077 | 12101816548646520775829695500642071961871539253276766188323232533077158155036970240232498592855378258690794014375809628487709566497883430912828364695721569 | [
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[
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true,
true,
true
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0.1,
0.6,
0.3
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16,
16,
16,
16,
16,
16,
29,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_9859659388978400091673822 | 9859659388978400091673822665020217758345754858896974570883220576946865357902335083022502172439089833969713849470427098061869279375589434145123367680016944 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -66.49251 | [
[
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[
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[
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[
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-0.0070... | [
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[
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[
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[
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2.7436756... | [
true,
true,
true
] | Cu4Si4Ti3 | Cu4Si4Ti3 | A4B4C3 | [
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0.36363636363636365,
0.36363636363636365,
0.2727272727272727
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14,
14,
14,
29,
29,
29,
29,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
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PO_6227523871204356419375452 | 6227523871204356419375452370524202100356424798985656994269718284113143561507607210518241873458182625162250579164946096112608980620444570316097408045044983 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -65.45355 | [
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[
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[
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[
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[
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] | false | 0.0425 | direct | -0.14483 | null | null | 0.021834 | 0.016755 | 0.060334 | CO_1009681208942267285300465 | 10096812089422672853004659411939238997911630975132129321159041215182808133405686432966236701255732519532335378521787412130128781463857654045388527947952827 | 7556045169845502733426795843289427293042883514483777368379050666578039221510701791128553963308243947714489516573540594126050991168108160609317504017697482 | [
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[
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true,
true,
true
] | Fe2Ti6 | FeTi3 | A3B | [
"Fe",
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0.25,
0.75
] | [
26,
26,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82943__id_agm002190745"
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PO_8389883344576942790393285 | 838988334457694279039328573694684924132253956629492111713413640411392454364076302912730947698346206203327306551368515109360243867194052257449301875871749 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.330837 | [
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[
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[
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[
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[
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[
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] | false | 0.3078 | direct | -0.045845 | null | null | 0 | 0 | 0.159319 | CO_1148177495316041885913534 | 11481774953160418859135347505803579698360935587180015050849842570418987895299223938684875932979304392145172443290819718773938130982665603748658043800762716 | 5380906292281187446527180316858596033158980541751841493957774567263892479020071384167081297997200523502576765948845285177559237276442253441625452872051146 | [
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[
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[
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] | [
true,
true,
true
] | FeTi3 | FeTi3 | A3B | [
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] | [
0.25,
0.75
] | [
26,
22,
22,
22
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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PO_1040775690990003313239782 | 10407756909900033132397825711982093926232488045572886896754931440742406287265377967531646085818372344531699416752668446045261322048472363069859521534839836 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -64.571815 | [
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[
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[
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true,
true,
true
] | Fe2Ti6 | FeTi3 | A3B | [
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0.25,
0.75
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26,
26,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82945__id_agm002190743"
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PO_5779693175527711034406155 | 5779693175527711034406155816115366863220836381947714970496441974386019180521109739596359437490243073291302774407090181868262222947869228474270476478233051 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.024616 | [
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[
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[
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[
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[
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[
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] | false | 0.1068 | direct | 0.030711 | null | null | 0 | 0 | 0.235874 | CO_5084607464944440668629771 | 5084607464944440668629771910455876970114407200081301799436669325494971382032048967566868974533990102594447152211611264164918291323886298265952389145784066 | 2983446509624836530110898258396684194764953301401572773999176557475751459452393561724773258288974648903495287915323730982399808013108539791661721170711285 | [
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[
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[
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1.785926565,
0
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] | [
true,
true,
true
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"Fe",
"Ti"
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0.25,
0.75
] | [
26,
22,
22,
22
] | 4 | 2 | 3 | [
1,
1,
1
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"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82946__id_agm002190740"
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PO_6405567836646803489574025 | 6405567836646803489574025551715006083776541401144294463397548586184165445234441034095677458539180105477927716051542839844833452075067709518766300549476793 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -64.0101 | [
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[
3.0383045399... | [
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true,
true
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0.25,
0.75
] | [
26,
26,
22,
22,
22,
22,
22,
22
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1,
1,
1
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"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82947__id_agm002190741"
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PO_1192539779381953358679669 | 11925397793819533586796690927898726957231522516518602721821999020992849720812540210027373874091855097758009535337143913669145083471688942006816702798504516 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -31.824268 | [
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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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] | [
true,
true,
true
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"Fe",
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0.25,
0.75
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26,
22,
22,
22
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1,
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1
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PO_1378951125290170564869259 | 1378951125290170564869259185263002763728445021792957921097976410106951415139239904032690478834891926495542683747076403809790348193297364136712789601471248 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.498096 | [
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[
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[
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[
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[
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[
0,
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0... | [
[
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[
0,
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[
0,
0,
4.190907
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] | false | 0.1007 | direct | -0.23493 | null | null | 0.002925 | 0.001215 | 0.082068 | CO_3045165314923255633824271 | 3045165314923255633824271247886998957969871011617941370124638181094011094899908698917759390189226024815285146313532173432284526841589846253973147791159 | 7498616984699748768038671110813943340052326303212677055263101685379090421171066732681330164924508636628808132570435320889359907868197784130730673795418336 | [
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[
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[
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[
... | [
true,
true,
true
] | Fe2Sn3Ti3 | Fe2Sn3Ti3 | A3B3C2 | [
"Fe",
"Sn",
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0.25,
0.375,
0.375
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22,
22,
22,
50,
50,
50,
26,
26
] | 8 | 3 | 3 | [
1,
1,
1
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"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82949__id_agm002322285"
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PO_1315645152900144983565429 | 13156451529001449835654295320908535514858224266833816484418710896691432804226106749748409049230130126802111633715706170193147225777297910441127495480871215 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -69.09746 | [
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[
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[
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[
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[
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[
0,
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[
0,
0,
3.8906312
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] | false | 0.0862 | direct | -0.285075 | null | null | 0.004689 | 0.002828 | 0.254032 | CO_7639304014193107897805014 | 7639304014193107897805014380905171513791192501143150043966469042527339320623059535819353053242643643675486133363614487927557078273993544330225395016145589 | 5555174957700061560492797664567953442630224413100992140714180124325402408292003343365867052497757437172634525583808355324169694377421028857374484653253924 | [
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[
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[
0,
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[
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[
1.... | [
true,
true,
true
] | Fe3Ir2Ti3 | Fe3Ir2Ti3 | A3B3C2 | [
"Fe",
"Ir",
"Ti"
] | [
0.375,
0.25,
0.375
] | [
77,
77,
26,
26,
26,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82950__id_agm002322287"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 12680333893519299744573315445603111537566082087959501492382205433202329347026202221711500084755264439529487695378719601801296411064620837580084390387351441 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_2944713236487713731861351 | 2944713236487713731861351389620531617644356951435430217462491689802510519056654167114461437417896707333147099811657205756193197224825656828574067122524338 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -67.90038 | [
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[
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[
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[
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[
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[
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] | false | 0.0538 | direct | -0.237772 | null | null | 0.011393 | 0.004499 | 0.085229 | CO_9537696716117004505582753 | 9537696716117004505582753705561751714211073843982919032287053023192002706985078261669151289203658591278042678197992378649165772653656885903507295647718239 | 634597067727156606670789640831223933359587420646040225471845266367569808017926690557010690411893593090778997324728867574212270545590216117631456763945940 | [
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[
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[
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[
1.4773428... | [
true,
true,
true
] | Fe5Ti3 | Fe5Ti3 | A5B3 | [
"Fe",
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] | [
0.625,
0.375
] | [
26,
26,
26,
26,
26,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82951__id_agm002190747"
] | null | data/MD/8465/MD_1116677375487025078608465.json | null | 9742380274578006123435870759023480083762547266929313924707028921017668316021334412127276463983486582007672549624705552219486738969384898683980877741199153 | null | {"input": {"PAW-cutoff": "520 eV", "band-structure-kpoints": "5000 points per atom", "energy-cutoff": "2 meV/atom", "forces-cutoff": "0.005 eV/A", "kpoints": "gamma-centered 1000/reciprocal atom"}, "property_keys": {"atomic-forces": "forces", "band-gap": "band_gap_dir", "cauchy-stress": "stress", "energy": "energy_corr... |
PO_1169046699773741770609233 | 11690466997737417706092332241274021527248264777912771534879600559955203132452923004457690171790267215185588219655285113493159764931440590956325042676639039 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -42.714317 | [
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[
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[
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[
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[
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[
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] | false | 0.0474 | direct | -0.268595 | null | null | 0 | 0 | 0.282091 | CO_7782330876377959985031348 | 7782330876377959985031348433379963564875302505033804402158328270909289033458553231394644422861621843552601429407035699467770345625672472530186314107448804 | 11116485713706643470849331411164929877038061814510476702288933328578116909176296662512352187585761806497112008195979539574408390827072075742510406319238960 | [
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[
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[
0,
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] | [
true,
true,
true
] | CFeTi3 | CFeTi3 | A3BC | [
"C",
"Fe",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
6,
26,
22,
22,
22
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82952__id_agm002140627"
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PO_1204341036348260939166362 | 12043410363482609391663628377175606033697346991774606990169654865311932281770196010013251539566968488600283052248981185125518517338025995746400565529234323 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -107.46604 | [
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[
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[
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[
0,
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0
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[
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0,
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]
] | false | 0.0817 | direct | -0.522966 | null | null | 0.01294 | 0.008497 | 0.171526 | CO_8227342047628151794398723 | 8227342047628151794398723894422347404520767835736897212516616841768951513734743505704473621560137234421073841393659642897768704822881192278794375483214404 | 2886287887502449634167546071439546094789022555749267074076911312921873969643769562376902739088896674580820463108696812940595918866820141248173890383441524 | [
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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
] | C4Fe2Ti6 | C2FeTi3 | A3B2C | [
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"Ti"
] | [
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0.5
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26,
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22,
22,
22,
22,
22
] | 12 | 3 | 3 | [
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1
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PO_8866985810843901113124446 | 8866985810843901113124446996132245047929748278963437164705838002981300585806079760533133432526615903287542214183752749633909535304044427808905914142428294 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -35.777924 | [
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PO_1032560086329474862051015 | 10325600863294748620510153439868587196980076623979658419726300726320965187707762082186418173712495551199024637331580220059883488655333756069233862901313780 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -47.71161 | [
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End of preview. Expand in Data Studio
Cite this dataset
Wang, H., Botti, S., and Marques, M. A. L. Finding new crystal compounds using chemical similarity. ColabFit, 2025. https://doi.org/10.60732/b9e7eedf
Cite this dataset
Wang, H., Botti, S., and Marques, M. A. L. Finding new crystal compounds using chemical similarity. ColabFit, 2025. https://doi.org/10.60732/b9e7eedfThis 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_sk8zwvk3qxur_0
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Dataset Name
Finding new crystal compounds using chemical similarity
Description
This is the dataset from npj Comp. Mater 7, 12 (2021), 'Predicting stable crystalline compounds using chemical similarity'. Stable crystal structure compositions of up to 12 atoms were gathered from the Materials Project database. These structures were mutated by replacing all of a given element with a similar element (see publication for details).
Dataset authors
Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques
Publication
https://doi.org/10.1038/s41524-020-00481-6
Original data link
https://alexandria.icams.rub.de/
License
CC-BY-4.0
Number of unique molecular configurations
219310
Number of atoms
1711271
Elements included
Ac, Ag, Al, 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, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, 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, energy above hull, formation 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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