property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000876974902141654041099 | 10008769749021416540410991260187675990172323178560126395701907561540336835363688523781853347889672857088585467422937480320597827135614991896566155138640299 | 2025-04-16T18:07:53 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.196967 | [
[
0.0958,
0.0284,
0.0643
],
[
-0.0958,
-0.0284,
-0.0643
],
[
0.0641,
-0.0597,
-0.0732
],
[
-0.0641,
0.0597,
0.0732
],
[
-0.087,
-0.0114,
-0.855
],
[
0.087,
0.0114,
0.855
],
[
-5.8952,
-0.1669,
1.6028
],
[... | [
[
-0.0002933509289165131,
-0.00024341885590944707,
0.0002808679106647466
],
[
-0.00024341885590944707,
0.0001185886733917819,
0.00017476225552473122
],
[
0.0002808679106647466,
0.00017476225552473122,
0.00023093583765768053
]
] | true | null | null | null | null | null | 6.111482 | 1.419395 | null | CO_9963007036530112782343517 | 9963007036530112782343517630864277089503821044169123627182484219718117100985642299046501278432816355296658183895811904074110256531142584366173745855476771 | 398250200930200818145839815228552001652942416075216988589332995518808838262218647152757612596144483345955865227419251183463919102955326685234420155723744 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
50.2312,
13.9273,
-5.2825
],
[
50.8397,
14.1079,
-4.8746
],
[
37.1275,
-27.389,
-1.3761
],
[
37.5512,
-27.7832,
-1.8598
],
[
-85.4457,
76.5471,
46.0967
],
[
-85.3721,
76.5567,
46.8202
],
[
28.9933,
17.8101,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_24132"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000827150094251916460636 | 10008271500942519164606361040264597957203626069218663906657893108561730513588570342377391266199357744948342338770204150374323664037378887183856962043559327 | 2025-04-16T18:55:55 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -374.417873 | [
[
0.6275,
0.5046,
0.6623
],
[
0.7101,
2.2847,
-2.3789
],
[
-1.2725,
-0.9575,
-0.1861
],
[
0.7,
-1.6388,
0.5397
],
[
-0.0602,
1.2562,
-0.729
],
[
0.1966,
-0.0302,
-0.0159
],
[
0.5067,
-0.3075,
-0.0173
],
[... | [
[
0.0020659395206673583,
0.00745236189630461,
-0.0033766564371028427
],
[
0.00745236189630461,
-0.026570104348885026,
0.006940558147982183
],
[
-0.0033766564371028427,
0.006940558147982183,
-0.00722142605864693
]
] | true | null | null | null | null | null | 4.523935 | 1.615513 | null | CO_4323591397115088526598144 | 4323591397115088526598144380451088124556437972071591251272145396029536304128623943972194939725938108549867255437846868899462183757298686569732175021266647 | 13013443592434926912716680985891815008773839219244597034326170969322505990329057380061964806239512459800326915642465340918397549342523505135028248093190214 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.2755,
0.5827,
1.6862
],
[
5.0486,
0.4361,
4.5868
],
[
5.7535,
0.6913,
7.255
],
[
5.2064,
3.1832,
3.0169
],
[
5.5989,
2.799,
5.8519
],
[
5.3348,
3.009,
8.6865
],
[
5.3066,
5.4024,
4.5463
],
[
5.184... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_7846"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000848409630237484703241 | 10008484096302374847032416749705807579059807394915167341181845777543177474985548545588483326944811049096688085646677956139689424695383175848955343501524747 | 2025-04-17T18:16:17 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.921737 | [
[
1.5639,
-0.5395,
-2.6972
],
[
-1.5639,
0.5395,
2.6972
],
[
-0.532,
0.18,
0.3694
],
[
0.5374,
-0.1859,
-0.3661
],
[
0.0501,
-0.075,
0.008
],
[
-0.0501,
0.075,
-0.008
],
[
0.3087,
1.7797,
0.4459
],
[
... | [
[
0.0002496603650353303,
-0.00003120754562941629,
-0.00021221131028003077
],
[
-0.00003120754562941629,
0.0003557660201753457,
0.000043690563881182805
],
[
-0.00021221131028003077,
0.000043690563881182805,
0.00019972829202826426
]
] | true | null | null | null | null | null | 5.001428 | 1.467898 | null | CO_1287787113215218996883649 | 12877871132152189968836491923273081904508514654365323783960633099075172463131006490880298293314810254319431759129980089924399171048636097799185685519387268 | 4311161134103666826189524264325623129821916691552913133731009339937075807203952718981338048691572467187497018278645379378820592807993553701867516066671216 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
47.1304,
20.874,
15.147
],
[
47.5747,
20.7207,
14.3806
],
[
51.9157,
-32.9226,
-2.4408
],
[
51.2977,
-32.7051,
-2.0301
],
[
-96.1865,
90.261,
48.1121
],
[
-95.7697,
89.6366,
48.1784
],
[
33.9955,
20.3199,
6... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_28158"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000859544305567979243954 | 10008595443055679792439548729300037112652032036991271381678384822453055093349649688286183487079036064306002768309651914153761800734608116950795265326153672 | 2025-04-16T21:43:16 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.453401 | [
[
-0.238,
-0.7506,
-3.0578
],
[
0.238,
0.7506,
3.0578
],
[
-0.2189,
0.2052,
0.5087
],
[
0.2218,
-0.1936,
-0.5119
],
[
0.0954,
-0.2383,
-0.2572
],
[
-0.0954,
0.2383,
0.2572
],
[
-3.3551,
4.1447,
2.1806
],
... | [
[
0.00044314714793771125,
0.00010610565514001539,
0.00037449054755299546
],
[
0.00010610565514001539,
0.00020596980115414752,
-0.000012483018251766517
],
[
0.00037449054755299546,
-0.000012483018251766517,
0.00044938865706359456
]
] | true | null | null | null | null | null | 5.761098 | 1.788651 | null | CO_8241969865829255479854953 | 8241969865829255479854953248201485290749253602848380587577268549789215052776797854444039087683150372593973050993161625145256360879662616811552729276483522 | 8177807938667574427052270053419981770659446430031159521069318797578768842543919535247956031927730899516014204581628241667624704649071215830984531124044969 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
46.7464,
22.2196,
19.304
],
[
46.6787,
22.006,
18.4339
],
[
50.9539,
-30.6655,
-0.3841
],
[
51.2248,
-30.9226,
-1.0152
],
[
-98.0755,
92.4182,
48.252
],
[
-98.2699,
92.9037,
48.7761
],
[
34.8644,
21.5409,
7... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_28990"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000859684489324156093038 | 10008596844893241560930384944093315489375772624625707703447799948123618132134580224272911488693456288720817761196196550908011366329000445263194054904698173 | 2025-04-16T16:05:18 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -368.772687 | [
[
-0.3094,
0.873,
0.3376
],
[
-1.6676,
0.2923,
-0.9521
],
[
0.2385,
-1.8633,
1.1217
],
[
0.6052,
0.1483,
1.4647
],
[
-0.7094,
1.3108,
-0.9323
],
[
0.597,
0.7153,
-0.453
],
[
1.5286,
-0.715,
-1.7376
],
[
... | [
[
-0.00009362263688824886,
0.006584792127806837,
-0.005011931828084256
],
[
0.006584792127806837,
0.00436905638811828,
-0.0010985056061554534
],
[
-0.005011931828084256,
-0.0010985056061554534,
0.008788044849243627
]
] | true | null | null | null | null | null | 3.276687 | 1.379981 | null | CO_6910934106530212815567950 | 6910934106530212815567950568692968727446805333252119407639973258011396097650391032737848728805641342922827636774250169167413623332966056472749442026071723 | 11214595224544981893156774103181153862115607729920838227363212410866450196841606741923143422691403731802292558292764879450549216289257206956057530228664057 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.7445,
0.51,
1.2776
],
[
4.7338,
0.6627,
4.802
],
[
5.7493,
0.8449,
7.0836
],
[
5.181,
3.0278,
2.8003
],
[
5.4812,
3.0985,
5.7774
],
[
5.3025,
3.2109,
8.5519
],
[
5.0445,
5.337,
4.2875
],
[
5.0359,... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_35691"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000861258319052082600135 | 10008612583190520826001353195373449462696505997420959485242696068827087493813043565533179094580504957007727171825286415684491426629580854817516946062704709 | 2025-04-16T21:27:46 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -372.005225 | [
[
0.3716,
0.0883,
-0.6687
],
[
1.1387,
0.8515,
1.4626
],
[
-0.2896,
2.09,
0.6868
],
[
1.1666,
-0.2769,
-0.7078
],
[
0.6903,
1.0765,
0.6244
],
[
-0.9769,
-0.4435,
-0.1853
],
[
0.4879,
0.0177,
0.4984
],
[
... | [
[
0.020578255588037102,
-0.00044938865706359456,
-0.001210852770421352
],
[
-0.00044938865706359456,
0.04208025452670493,
-0.003913426221928803
],
[
-0.001210852770421352,
-0.003913426221928803,
0.04017035273418465
]
] | true | null | null | null | null | null | 4.009083 | 1.403607 | null | CO_6988209171887764672461607 | 6988209171887764672461607295822998963648896239574432665019242329517775770053117839120547752767825775951264907619064360056942301725269650513267592447343799 | 1638140680646925655484508804395086601904087309735645921289184197001773187270888014792534374435356122156636556814719940526714718032327622630149762491511999 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.7512,
0.7855,
1.2224
],
[
5.6924,
0.9451,
3.8251
],
[
5.7977,
0.4929,
7.1395
],
[
5.6849,
3.6207,
2.8909
],
[
5.6378,
2.9243,
5.6625
],
[
5.8893,
3.2183,
8.6174
],
[
5.9001,
5.8374,
4.2384
],
[
5.... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_2129"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000833092139120443135095 | 10008330921391204431350950265518027222917718601984237614897298698973937142592405095076185122100759338733340429162678963636138585110496324219384144464595275 | 2025-04-16T16:02:27 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -178.883184 | [
[
0.0388,
-0.6374,
-0.8064
],
[
-0.505,
2.0017,
1.4488
],
[
0.4844,
-0.0069,
-0.1982
],
[
-0.4844,
0.0069,
0.1982
],
[
-0.094,
0.3797,
-0.1252
],
[
0.094,
-0.3797,
0.1252
],
[
-0.0762,
0.2399,
0.1387
],
[... | [
[
-0.00003744905475529955,
0.00023093583765768053,
0.000049932073007066066
],
[
0.00023093583765768053,
0.000018724527377649776,
-0.0002559018741612136
],
[
0.000049932073007066066,
-0.0002559018741612136,
0.0005118037483224272
]
] | true | null | null | null | null | null | 5.352868 | 1.905706 | null | CO_8858581551290134279829289 | 8858581551290134279829289412939992593632640090818905312098769115971148250470280916794292616153630252546458512430869373285846644845600301028813386733476635 | 2922668164916261017445134351529889039898156172087429611739432816774761409076030681172015584894589230162821047609531546715905458552705506648021724015565558 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
10.1533,
-14.7559,
-28.0475
],
[
10.3266,
-14.9392,
-28.7741
],
[
9.0188,
-20.8279,
-2.5546
],
[
9.7289,
-20.838,
-2.8452
],
[
-55.595,
35.5891,
39.4364
],
[
-55.4259,
34.9058,
39.6616
],
[
18.3949,
12.4596,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_13406"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000807076891928738399566 | 10008070768919287383995665236918958555565163030175439469185687338166877925097950606623714908383986807599427260125000304769218540572797973237109328771354732 | 2025-04-16T21:37:22 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.509151 | [
[
2.7249,
0.5583,
1.0118
],
[
-2.7249,
-0.5583,
-1.0118
],
[
0.1321,
-0.5607,
-0.5517
],
[
-0.1321,
0.5607,
0.5517
],
[
0.0468,
0.0928,
0.9217
],
[
-0.0468,
-0.0928,
-0.9217
],
[
3.2396,
-0.2368,
-0.9791
],... | [
[
0.0009175018415048388,
0.0000748981095105991,
-0.0003432830019235792
],
[
0.0000748981095105991,
0.0008363622228683566,
-0.00003120754562941629
],
[
-0.0003432830019235792,
-0.00003120754562941629,
0.0006865660038471584
]
] | true | null | null | null | null | null | 5.334325 | 1.620955 | null | CO_8820058464636356597265187 | 8820058464636356597265187250906543230570989404332343114216157449560848012528959486209243919152733620831743270823642169785093392514832762453890164111642330 | 11399487875949938869806043725838311884379321083411157204400296642408212245599664357831145553140268583685695049266117281514007999526402004278072982760928432 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
50.0988,
13.9977,
-5.0477
],
[
50.9127,
14.1645,
-4.7455
],
[
37.4179,
-27.3792,
-1.3784
],
[
37.5465,
-27.9253,
-1.9158
],
[
-85.5255,
76.6367,
46.0853
],
[
-85.4861,
76.7149,
46.8621
],
[
28.9042,
17.8773,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_24169"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000844469908191090125719 | 10008444699081910901257192028888664082117393554695102334115093026071522884918405932815346865945996764326511570067045873787404962101923943353643001297153598 | 2025-04-17T17:56:16 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -373.096168 | [
[
-0.2721,
0.5386,
-1.3166
],
[
-1.7633,
0.8411,
1.1794
],
[
-1.2293,
0.4962,
-0.6871
],
[
-2.1334,
-0.302,
1.7696
],
[
-0.0541,
0.4365,
-0.4747
],
[
0.0938,
-0.1973,
-0.7333
],
[
-0.9244,
-2.0836,
-0.6442
... | [
[
-0.00003120754562941629,
-0.00438778091549593,
-0.001310716916435484
],
[
-0.00438778091549593,
0.006853177020219817,
-0.003476520583116975
],
[
-0.001310716916435484,
-0.003476520583116975,
0.00854462599333418
]
] | true | null | null | null | null | null | 3.143359 | 1.451894 | null | CO_1104752135552648453982449 | 11047521355526484539824498514112390590660746126531246590948305536741876573960736552825992927107157523215497190410937704604896057331437153694960323880903842 | 12022685497264267077614361208344578584004024334047436560090561815727028222301539433513395664254186148694267344952085326036302172368008749161319836407184097 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.5815,
1.0663,
1.6371
],
[
5.5422,
1.067,
4.2128
],
[
5.8781,
1.1594,
7.2644
],
[
6.113,
3.5705,
2.6421
],
[
5.5489,
3.4112,
5.7358
],
[
5.5765,
3.5106,
8.593
],
[
5.8158,
6.2165,
4.2629
],
[
5.432... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_22484"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000939736393411750790109 | 10009397363934117507901093831597479700876116828475001032901265586402229241860403415669456148383277585946572764181457245250003299880858428040555915818884300 | 2025-04-16T16:08:40 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.405592 | [
[
-0.1607,
-0.3677,
-0.9617
],
[
0.1607,
0.3677,
0.9617
],
[
0.4141,
0.1176,
-0.1653
],
[
-0.4141,
-0.1176,
0.1653
],
[
0.762,
0.1746,
-0.6884
],
[
-0.762,
-0.1746,
0.6884
],
[
-0.2853,
0.5119,
-0.8057
],
... | [
[
0.00011234716426589864,
0.00006241509125883258,
0.00017476225552473122
],
[
0.00006241509125883258,
0.000012483018251766517,
-0.00009362263688824886
],
[
0.00017476225552473122,
-0.00009362263688824886,
0.0006928075129730417
]
] | true | null | null | null | null | null | 3.023149 | 1.482066 | null | CO_3260113599396232323474207 | 3260113599396232323474207529308395509646292195986430547411448873614867883331983204930053005044140278075169121870133749266490147860134162359734227506756216 | 8061528608259322122607233784238452622738238766578585191062075137882714373274385505166878296286486084564090387377022260098310324286249154961020010605620130 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
31.0793,
45.5788,
49.9208
],
[
30.9582,
45.3014,
49.1955
],
[
34.694,
-19.5003,
45.2097
],
[
35.3813,
-19.3051,
44.9353
],
[
-87.3977,
66.6936,
8.7281
],
[
-87.9264,
66.5725,
9.2057
],
[
40.9964,
43.0848,
1... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_47515"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000929638907957546920771 | 10009296389079575469207718526516080160800269470444899271635607639280064915534179731555678433139921712283068311005425291550423623929344573474369841866648362 | 2025-04-16T19:49:42 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -372.49438 | [
[
-1.2113,
0.493,
1.182
],
[
0.3657,
-0.0226,
-0.2471
],
[
-0.0686,
1.983,
-0.2503
],
[
0.9068,
-0.3216,
-0.8553
],
[
-1.2051,
-0.513,
-2.032
],
[
-0.9114,
-0.0984,
2.6692
],
[
0.2813,
-0.7223,
0.8866
],
... | [
[
0.013743803095194934,
-0.00012483018251766516,
0.003220618708955761
],
[
-0.00012483018251766516,
0.0019411093381496932,
0.0024966036503533033
],
[
0.003220618708955761,
0.0024966036503533033,
0.006784520419835101
]
] | true | null | null | null | null | null | 3.315763 | 1.49903 | null | CO_5631725178573932442995984 | 5631725178573932442995984275965001923662965795215114002107241336902858144693688436067091723422359271323293319897235275045044572244689587503756855711693787 | 6834713645256962473456883365661254215525251146048560456292819171848728900870571617363199438218034200340186210331563626896495056459072380078437050941980666 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.5209,
1.1576,
1.3637
],
[
5.1501,
1.317,
4.0292
],
[
5.4968,
0.8093,
6.9832
],
[
5.6493,
3.6542,
2.9182
],
[
5.89,
3.3331,
5.7851
],
[
5.7468,
3.4075,
8.3139
],
[
5.705,
5.9002,
4.2662
],
[
5.6275... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_16796"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000973237221067383657188 | 10009732372210673836571880568673785770440749213285607791588561635527484055965005277722663742315946510006433314228792532365579683586115750789581076490950342 | 2025-04-16T17:52:40 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -315.713236 | [
[
0.1084,
-0.3084,
0.5881
],
[
-0.1301,
0.0889,
-0.2939
],
[
-0.221,
-0.1055,
-0.0875
],
[
-0.4554,
-0.6729,
-0.6668
],
[
-1.5358,
-0.0469,
0.3461
],
[
0.1316,
0.1801,
0.1615
],
[
-0.5761,
-0.6092,
-0.3467
... | [
[
-0.024953553485281266,
-0.0018350036830096777,
-0.0003432830019235792
],
[
-0.0018350036830096777,
0.015141901139392785,
0.0015791018088484642
],
[
-0.0003432830019235792,
0.0015791018088484642,
0.008650731648474195
]
] | true | null | null | null | null | null | 1.785153 | 0.860148 | null | CO_1238781376474949464800236 | 1238781376474949464800236433880005571574671142402215417859325316540861936116912483006526751384594919076202187483101420386209620221084627789049176892377795 | 3635634905147051654427749448380348836010594459528792832856220874926694710155352510415444347934365201787039339673418738483830256067762090617560921664885556 | [
[
21.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
4.9539,
0.9608,
1.3674
],
[
4.9672,
0.7858,
4.2107
],
[
4.9305,
0.847,
6.9908
],
[
5.0286,
3.4362,
2.908
],
[
5.1554,
3.2204,
5.5693
],
[
4.9774,
3.2632,
8.3956
],
[
4.8866,
5.8552,
4.3095
],
[
5.06... | [
true,
true,
true
] | Pt54 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"Pt-surface_586"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000998313815517985106675 | 10009983138155179851066753348107416133482287214811179449133270494015102730352726967990773946551551049178537752165156280842217896654327235098822215434379747 | 2025-04-17T18:06:06 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.339788 | [
[
-2.6812,
-0.6159,
0.8022
],
[
2.673,
0.6281,
-0.8009
],
[
-1.0655,
-0.4848,
0.2557
],
[
1.0655,
0.4848,
-0.2557
],
[
0.0935,
-0.0937,
0.218
],
[
-0.0935,
0.0937,
-0.218
],
[
0.7222,
1.5578,
1.5544
],
[
... | [
[
0.0006491169490918587,
0.00033704149279769593,
-0.00006865660038471583
],
[
0.00033704149279769593,
0.0003120754562941629,
-0.00015603772814708146
],
[
-0.00006865660038471583,
-0.00015603772814708146,
-0.0003183169654200461
]
] | true | null | null | null | null | null | 2.865605 | 1.526148 | null | CO_3944607093583688017535524 | 3944607093583688017535524781986538844427732701936252331338916064270479710444490637639125690813461589942329876979716071518219330352861291930668269948194195 | 815036584018454011134926994223423091301385379452632737026367658218016830588535388432731900131451665618458018581079438725066296624863423086612572234279034 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
35.1349,
46.2441,
56.3653
],
[
34.3143,
46.0552,
56.6129
],
[
38.8617,
-17.0695,
38.0797
],
[
38.1574,
-17.39,
38.2487
],
[
-86.547,
65.5378,
21.7224
],
[
-86.8195,
65.811,
21.087
],
[
37.1566,
37.531,
127.... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_45059"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000954306353578953316898 | 10009543063535789533168986047214731485157631053066226929654068311617420814207295129678308160678538263357807633992941355612557818962240224373630508466802592 | 2025-04-16T16:46:57 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.0454 | [
[
1.6839,
-1.6282,
-2.6443
],
[
-1.6839,
1.6282,
2.6443
],
[
0.1555,
0.1172,
0.063
],
[
-0.1555,
-0.1172,
-0.063
],
[
0.3811,
-0.1135,
0.15
],
[
-0.3811,
0.1135,
-0.15
],
[
1.9096,
0.6638,
-2.1804
],
[
... | [
[
0.000012483018251766517,
-0.000049932073007066066,
0.00005617358213294932
],
[
-0.000049932073007066066,
-0.0002559018741612136,
-0.00003120754562941629
],
[
0.00005617358213294932,
-0.00003120754562941629,
0.00008113961863648234
]
] | true | null | null | null | null | null | 4.529701 | 2.2223 | null | CO_1353381997143170696947984 | 1353381997143170696947984560033612502086395761160001826756127443090469315781366967381988799560423141665974406806920485932864544971541096977430825945223240 | 3005642787491400514437483397104147697381671164542774875114377330287490736248107229986575299983761850523594342985865103194021167741609656045212616816027169 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
17.502,
-3.0988,
2.0748
],
[
17.9458,
-3.5279,
1.3778
],
[
-0.9633,
-5.7585,
4.7066
],
[
-0.3882,
-5.325,
4.9398
],
[
-13.0672,
3.8495,
17.0485
],
[
-12.3821,
3.6453,
17.3182
],
[
7.0173,
7.6823,
8.3336
]... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_2817"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000936364709930143661270 | 10009363647099301436612707354262746376728657192308056481851450853041960684450215249522874391422492208830426997226493569296774875363883749287711969997045597 | 2025-04-16T21:43:16 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.236605 | [
[
2.2936,
0.8385,
2.3181
],
[
-2.2936,
-0.8385,
-2.3181
],
[
0.1157,
0.0562,
-0.0144
],
[
-0.1157,
-0.0562,
0.0144
],
[
0.1269,
-0.2737,
-0.2184
],
[
-0.1269,
0.2737,
0.2184
],
[
1.7849,
-4.0803,
-1.7211
],... | [
[
0.0006179094034624425,
0.00013107169164354842,
0.00022469432853179728
],
[
0.00013107169164354842,
-0.00011234716426589864,
-0.00016227923727296469
],
[
0.00022469432853179728,
-0.00016227923727296469,
0.0002995924380423964
]
] | true | null | null | null | null | null | 4.77461 | 1.479929 | null | CO_4147938496998906423814178 | 4147938496998906423814178465895748573063833367484721413789320108939577172793066369802598391036913424143980046799767673636726831632028124449592112231858446 | 2343545259118145326691691423711268673712067474069724073593736988888031015442610840422265174388682024617459670618606354148353547446550968649392796653286459 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
45.3778,
23.8131,
24.591
],
[
46.0013,
24.041,
25.2212
],
[
50.8505,
-26.9702,
1.5172
],
[
50.1826,
-27.2945,
1.6001
],
[
-101.5189,
96.9159,
49.2782
],
[
-101.2591,
96.3556,
48.8311
],
[
36.6176,
21.911,
7... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_30208"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000972845100978656024230 | 10009728451009786560242304577700178110578441005626798229414608231409350907604794621405490907792340416941358543010650678042726409566450392894429849507281703 | 2025-04-16T18:54:58 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -370.549596 | [
[
0.4411,
1.0897,
0.266
],
[
2.3338,
-0.3115,
-0.1852
],
[
-3.9794,
0.1538,
0.1463
],
[
0.0117,
-0.073,
-0.375
],
[
1.1344,
1.218,
0.9316
],
[
1.0289,
0.4553,
-0.1477
],
[
0.7591,
-0.4076,
-0.2348
],
[
... | [
[
0.008157652427529418,
0.0016789659548625965,
-0.0012982338981837175
],
[
0.0016789659548625965,
0.032561953109732956,
0.00046187167531536107
],
[
-0.0012982338981837175,
0.00046187167531536107,
0.030421115479555
]
] | true | null | null | null | null | null | 4.07652 | 1.664686 | null | CO_1168028362633678151840903 | 11680283626336781518409037000972476250262937590661160350626527865226581753301370316351574143361126572275596262190826579470143146787224599885118414722306216 | 3009717720067033987099986050062407383228344026158873145870872394578883499624471416447131367139621949767199000876680919273170267780120344936236435976232136 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.8742,
0.7338,
1.1932
],
[
5.7196,
1.0831,
4.0028
],
[
6.213,
0.5577,
7.1016
],
[
5.9667,
3.5291,
2.8698
],
[
5.6929,
3.0333,
5.5957
],
[
5.784,
3.306,
8.6484
],
[
5.7686,
5.7566,
4.2607
],
[
6.101... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_1404"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000991916293714708682411 | 10009919162937147086824114151616094826945953793137045815562060711452093318287832416180928929379883282332998181327835664322287345038783042418136354457980567 | 2025-04-16T16:04:50 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -366.531252 | [
[
-1.8261,
0.8474,
2.2219
],
[
-0.5596,
-2.0086,
0.8133
],
[
-0.8388,
-0.6824,
-1.9965
],
[
4.1717,
1.3042,
-5.42
],
[
-0.6366,
-0.4706,
-0.9478
],
[
0.0435,
0.6763,
1.8281
],
[
1.503,
3.5304,
3.2491
],
[... | [
[
-0.011434444718618129,
0.006291441198890324,
0.0002995924380423964
],
[
0.006291441198890324,
-0.007439878878052843,
-0.005180452574483104
],
[
0.0002995924380423964,
-0.005180452574483104,
0.006946799657108066
]
] | true | null | null | null | null | null | 6.962788 | 1.801886 | null | CO_6140234656730615978410182 | 6140234656730615978410182406258958296629274555222780913063462258152007929007111787734815273943452160820597971722587019882974655184881426952708066851369343 | 4470303319444694636461194918598169520145879259649700163758157448580417685147997785222459910800269615591779820542065020069207152482942609047476934776712866 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.7369,
0.5681,
1.3182
],
[
4.9991,
0.923,
4.469
],
[
5.7449,
0.8836,
7.3779
],
[
5.0396,
2.9368,
2.9282
],
[
5.3975,
3.1166,
5.9835
],
[
5.1375,
3.165,
8.5647
],
[
5.1476,
5.1799,
4.2287
],
[
5.174... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_35085"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1000906459724561130713769 | 10009064597245611307137690683815763586206594261749653808838056202907025775036361771077203321760186626202889993264737522156210692555446113649336895993078288 | 2025-04-16T18:36:58 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.191501 | [
[
-0.2789,
0.3616,
0.5366
],
[
0.2789,
-0.3616,
-0.5366
],
[
0.022,
-0.0411,
-0.114
],
[
0.1432,
0.0543,
0.0293
],
[
-0.5075,
0.5621,
-0.1425
],
[
0.5075,
-0.5621,
0.1425
],
[
-0.2032,
1.028,
0.6177
],
[
... | [
[
0.0001185886733917819,
0.00006241509125883258,
0.00021845281940591405
],
[
0.00006241509125883258,
0.0007364980768542244,
-0.0003307999836718127
],
[
0.00021845281940591405,
-0.0003307999836718127,
0.00013107169164354842
]
] | true | null | null | null | null | null | 4.615249 | 1.90466 | null | CO_3760699966009161012164990 | 3760699966009161012164990849484110407687920196650946056306613437086737109572011702778507016805377529724042914196591055423464241081597120686705720757777559 | 12348042283268215512504444463196949544982805583042976563557896528493917643678706532782911362946250120492093525666179417331516494438615824126275858513972030 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
19.7394,
-3.8576,
1.6138
],
[
19.4332,
-3.4606,
2.2029
],
[
-0.3023,
-5.8569,
4.9374
],
[
-0.7213,
-6.1613,
4.3909
],
[
-14.2988,
4.409,
17.3638
],
[
-13.8184,
3.877,
17.4987
],
[
7.4843,
7.4761,
9.4529
]... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_3116"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001056522512689722782014 | 10010565225126897227820146828236350855404437466923896916886167190581620977541597370956784642683707862440264392553534116761172715367239102126218903795515854 | 2025-04-16T20:41:36 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.137536 | [
[
1.706,
0.6064,
0.8491
],
[
-1.706,
-0.6064,
-0.8491
],
[
0.0986,
-0.0077,
-0.1073
],
[
-0.138,
0.0028,
0.1403
],
[
0.8991,
-0.5825,
-0.4571
],
[
-0.9369,
0.1766,
0.1139
],
[
-5.2395,
-0.9574,
1.2172
],
... | [
[
-0.00024341885590944707,
0.0004369056388118281,
0.00011234716426589864
],
[
0.0004369056388118281,
0.00044938865706359456,
-0.0002995924380423964
],
[
0.00011234716426589864,
-0.0002995924380423964,
-0.00013107169164354842
]
] | true | null | null | null | null | null | 5.463566 | 1.971566 | null | CO_6769193484011015341955627 | 6769193484011015341955627418965579740083805722238649663866211619183674431232462657182058956546240764819656149560158476243014105864373890208869696341510083 | 11003114335678516676342606380685159448989246538402988819718290810935089502627688053249129032934188354886440686554926694181708302649088408965230564498513551 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
40.9563,
32.0697,
47.8854
],
[
41.6623,
32.3207,
48.2368
],
[
48.5691,
-16.6609,
8.3857
],
[
49.0895,
-16.7095,
7.8387
],
[
-91.2796,
90.2552,
49.3633
],
[
-91.9361,
90.4928,
49.5485
],
[
42.3153,
25.8572,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_35374"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001048733770292157052899 | 10010487337702921570528991820744723745715383594601148253561502212669562088433541116212147404824978990077937739441521180057974895063819659375078752258473029 | 2025-04-16T20:53:47 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -377.545552 | [
[
-0.6377,
-0.5419,
0.0837
],
[
-0.1461,
-0.0959,
0.0033
],
[
-0.7758,
-1.0027,
0.2567
],
[
-0.5935,
-0.2981,
0.2801
],
[
-2.3201,
-1.9915,
-1.3072
],
[
-0.238,
-0.7242,
0.7922
],
[
0.4225,
1.0712,
-0.2778
... | [
[
-0.03636927367652174,
-0.001235818806924885,
-0.00003120754562941629
],
[
-0.001235818806924885,
-0.02532180252370838,
-0.0017288980278696625
],
[
-0.00003120754562941629,
-0.0017288980278696625,
-0.025415425160596628
]
] | true | null | null | null | null | null | 4.687992 | 1.815876 | null | CO_5479362770057810034819129 | 5479362770057810034819129959115724735745833663401388506452335113870289790772464510825005785594643592606794970036356851576769165202572909052246466965873651 | 1400505031510182572713146844921867882860633748123670928192248678747279565848881906460017944214896591798354826443981267617365717422511101129425757447144553 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
6.0889,
0.8465,
1.3154
],
[
5.9599,
0.7979,
4.1291
],
[
6.1305,
0.8932,
6.8591
],
[
6.0574,
3.2226,
2.704
],
[
6.1044,
3.3028,
5.6048
],
[
5.9586,
3.2201,
8.2568
],
[
5.8726,
5.4966,
4.1084
],
[
6.1... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_224"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001071741249163051777212 | 10010717412491630517772127135438071319910981325463542471240121628279019127682959609092760046960540739086988728251882859988749164922760108488077049302988264 | 2025-04-16T16:05:31 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.000314 | [
[
-1.1879,
-1.6796,
-3.3198
],
[
1.1879,
1.6796,
3.3198
],
[
-0.126,
-0.3318,
-0.3664
],
[
0.1699,
0.3537,
0.3617
],
[
-0.269,
-0.6913,
0.4615
],
[
0.269,
0.6913,
-0.4615
],
[
-0.3702,
-2.5829,
-0.4389
],
... | [
[
0.00048683771181889414,
0.0000748981095105991,
-0.00023093583765768053
],
[
0.0000748981095105991,
0.0008238792046165901,
0.00003744905475529955
],
[
-0.00023093583765768053,
0.00003744905475529955,
0.00039945658405652853
]
] | true | null | null | null | null | null | 4.686874 | 1.799095 | null | CO_9316900974365466492212417 | 9316900974365466492212417047423170690494519527840606717169245963815203205934861690779200141999660872646597838865344471683594191505629116124000953317524830 | 3472806894775573279734422419069726773643578038917587380445931182284446165354459676421375606133637535916878656951244741736391054764028580815486960510156052 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
20.0921,
-4.8985,
1.2127
],
[
19.7965,
-5.3165,
0.3864
],
[
0.6875,
-7.0459,
4.0206
],
[
0.4603,
-7.5499,
3.4877
],
[
-17.6202,
5.6427,
18.4699
],
[
-17.8602,
5.0258,
18.8817
],
[
9.1773,
8.7943,
12.6609
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_3929"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001015617143764946497826 | 10010156171437649464978268171848200900126453634770421904300414935990728223238856011062618352967911791850560631941482343203724355427328694635019802714696571 | 2025-04-16T17:58:31 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -374.122429 | [
[
-0.1713,
-0.2084,
0.355
],
[
0.3757,
-0.9975,
0.3904
],
[
-0.8962,
-0.6962,
0.2357
],
[
-3.1715,
0.1833,
0.6219
],
[
0.4194,
-0.7041,
0.6486
],
[
0.2258,
-1.5787,
-1.045
],
[
-0.4939,
1.6947,
0.2028
],
... | [
[
-0.029047983471860682,
0.0030583394716827963,
-0.00020596980115414752
],
[
0.0030583394716827963,
-0.004468920534132412,
-0.00048683771181889414
],
[
-0.00020596980115414752,
-0.00048683771181889414,
-0.0024466715773462373
]
] | true | null | null | null | null | null | 4.823768 | 1.83376 | null | CO_9646475982722980786612559 | 9646475982722980786612559654886006938876386650732057054445293570134306568748237932524626213094185165177153814455828128817944422007706803326485931737370460 | 13097406542909681359468767724782965469536719349717253287105688798148138643836831505693905819818225050809099231047063759242632810335768987483087550594947404 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
6.0191,
0.8118,
1.2322
],
[
5.8328,
1.0016,
4.0604
],
[
6.245,
0.7988,
6.9412
],
[
6.2114,
3.3408,
2.7376
],
[
5.9442,
3.251,
5.5701
],
[
5.8649,
3.3602,
8.4796
],
[
5.7795,
5.4889,
4.2193
],
[
6.15... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_816"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001092054605239049286787 | 10010920546052390492867874892646727172508567106489170734134414871471570661317987614705938858392286836943302805709611190356506505262591058717949785379188430 | 2025-04-16T18:47:35 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.535849 | [
[
-0.0441,
-1.078,
-3.4444
],
[
0.0441,
1.078,
3.4444
],
[
-0.0082,
0.0016,
0.0039
],
[
0.0082,
-0.0016,
-0.0039
],
[
0.0196,
-0.0102,
0.2534
],
[
-0.0187,
0.0216,
-0.2634
],
[
0.7156,
-0.0122,
-0.2043
],
... | [
[
0.00038697356580476197,
-0.0003120754562941629,
0.000024966036503533033
],
[
-0.0003120754562941629,
0.000049932073007066066,
0.00044314714793771125
],
[
0.000024966036503533033,
0.00044314714793771125,
0.00041193960230829504
]
] | true | null | null | null | null | null | 5.153558 | 1.661534 | null | CO_4468849770499697479899365 | 4468849770499697479899365332326243290998736564941305466821606128352002403455410362737402925754699829010402765088279050868313520083360283276063912698279344 | 10583675662986910869206837280130526254142611583245007396783222123539029134770403607543034961636311285602626937860766170405480788796877096699391935754243395 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
49.7901,
11.9902,
-9.1778
],
[
49.7786,
11.7103,
-10.0723
],
[
32.5727,
-26.6091,
-1.285
],
[
33.24,
-26.7398,
-1.6029
],
[
-82.4158,
72.7799,
46.364
],
[
-82.4947,
72.7641,
45.6258
],
[
28.317,
17.0035,
57... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_23008"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001045262481870653445557 | 10010452624818706534455577912585717198323146741193577996974447025549799223829511560677167778617402974160811892135665907928761426135566234054040579713900741 | 2025-04-17T18:48:22 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -178.630723 | [
[
3.0504,
0.7276,
1.4664
],
[
-3.0504,
-0.7276,
-1.4664
],
[
-0.1021,
0.1919,
0.2053
],
[
0.1021,
-0.1919,
-0.2053
],
[
0.0484,
0.0436,
0.674
],
[
-0.0484,
-0.0436,
-0.674
],
[
1.8167,
-0.0715,
-0.5307
],
... | [
[
0.0006990490220989249,
0.000018724527377649776,
-0.000049932073007066066
],
[
0.000018724527377649776,
0.0007302565677283412,
0.00003120754562941629
],
[
-0.000049932073007066066,
0.00003120754562941629,
0.0008987773141271891
]
] | true | null | null | null | null | null | 4.075181 | 2.157585 | null | CO_1183685822125348698997991 | 11836858221253486989979919981921030742151099516146401891077200601138278575499178831860396154534381213875092967126064909740006456945580676913937271592976320 | 2366382094203536825246398680856616543013474799533117562821213493950158311571097683961706182924841809141808456833565822945886195268372050010194792914804501 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
50.1117,
13.9566,
-5.171
],
[
50.9255,
14.1507,
-4.7798
],
[
37.2936,
-27.3855,
-1.3796
],
[
37.5471,
-27.8618,
-1.8893
],
[
-85.4915,
76.5973,
46.0825
],
[
-85.4363,
76.647,
46.8516
],
[
28.9289,
17.8493,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_24153"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001080602807369038286297 | 10010806028073690382862979299173835129603988981400906536894515943354784594023729809641009867278880314273207421200175836533318305210188022549544824052356262 | 2025-04-16T16:07:44 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -374.145352 | [
[
-0.1705,
-0.0919,
1.2085
],
[
-1.3968,
-0.2562,
-0.4214
],
[
0.1777,
0.3733,
-1.4741
],
[
1.1497,
0.9997,
0.082
],
[
0.0439,
0.6569,
0.3696
],
[
-1.4253,
2.2023,
-1.1762
],
[
0.2392,
-1.5157,
-1.0875
],
... | [
[
-0.015560082250826961,
0.002571501759863902,
-0.003289275309340477
],
[
0.002571501759863902,
-0.00027462640153886334,
-0.0014105810624496164
],
[
-0.003289275309340477,
-0.0014105810624496164,
-0.014798618137469204
]
] | true | null | null | null | null | null | 3.978067 | 1.625095 | null | CO_9621986816945986053120379 | 9621986816945986053120379753742119463077461675302924296340335426505931605234885661398671255863080240771553572692606892754498857915288910962975403970513051 | 4549332882349739428830663370900517749995116297703261483826232545816136827010933009803382039897752787695354797992335555766879936670891867058192211801876084 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.6532,
0.4708,
1.6385
],
[
5.7666,
0.753,
4.4772
],
[
5.344,
0.3531,
7.1153
],
[
5.7976,
3.0506,
2.9276
],
[
5.9799,
3.031,
5.7486
],
[
5.9434,
2.6752,
8.4732
],
[
5.8546,
5.5912,
4.4883
],
[
5.934... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_10866"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001090878552213140102966 | 10010908785522131401029667605940215656946344773931733135080379467697430578448654272921638583004769111084205522130376672798705267177308004627977542748617347 | 2025-04-16T21:30:02 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.59092 | [
[
-0.1139,
-0.218,
-0.8821
],
[
0.1139,
0.218,
0.8821
],
[
0.1355,
-0.0849,
-0.2586
],
[
-0.1355,
0.0849,
0.2586
],
[
-0.1513,
-0.0449,
0.5791
],
[
0.1513,
0.0449,
-0.5791
],
[
0.5773,
-0.7006,
-0.3714
],
... | [
[
-0.00014355470989531492,
0.00012483018251766516,
-0.0001497962190211982
],
[
0.00012483018251766516,
0.0005118037483224272,
0.00016227923727296469
],
[
-0.0001497962190211982,
0.00016227923727296469,
0.00008738112776236561
]
] | true | null | null | null | null | null | 3.087452 | 1.428272 | null | CO_1031646085455662441808346 | 10316460854556624418083466179116274943475753326062058078538354647498680996878664617019804393513712836913296933823101559070314610539534904742859696824598399 | 4274009995294105505443427627517791299429646133565097801579571383862510187615279607380512335564220482311183219051380782830377831530590519255673956327071865 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
42.954,
29.0959,
40.9437
],
[
42.8568,
28.9099,
40.1912
],
[
49.4783,
-18.6871,
6.1758
],
[
49.1476,
-18.48,
6.807
],
[
-96.3845,
94.011,
49.7253
],
[
-96.1995,
94.0659,
49.0172
],
[
40.1895,
24.8527,
80.22... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_33500"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001066245699249494882419 | 10010662456992494948824195986402926467985538893803798552024189367738363798494499066649299136299885146113736718347921448435511457465447031136621586076122581 | 2025-04-16T20:29:44 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.541765 | [
[
1.2182,
1.367,
2.1997
],
[
-1.161,
-1.2004,
-2.2206
],
[
0.6056,
0.3353,
0.1841
],
[
-0.5202,
-0.4359,
-0.2249
],
[
0.1149,
-0.4464,
-0.472
],
[
-0.1149,
0.4464,
0.472
],
[
1.1136,
2.2459,
0.521
],
[
... | [
[
0.00014355470989531492,
0.0002995924380423964,
0.00011234716426589864
],
[
0.0002995924380423964,
0.00011234716426589864,
-0.00008738112776236561
],
[
0.00011234716426589864,
-0.00008738112776236561,
0.0008675697684977729
]
] | true | null | null | null | null | null | 4.608243 | 1.870585 | null | CO_8346702320661291436937062 | 8346702320661291436937062870340035614553943503984948232132141510069472826712265874168094071799749023550229224090476239197506330555153918691878387905352440 | 3378698480795752599504394862541923054625172240580991992149081267895829648074747751041450793408082830003380246252496675669505404668515893594385095564545746 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
14.6313,
-14.5851,
-8.5495
],
[
14.3396,
-14.91,
-9.0793
],
[
5.4184,
-14.7568,
-0.1863
],
[
6.0259,
-14.3332,
0.0375
],
[
-34.4765,
13.6137,
29.1794
],
[
-34.604,
14.1092,
29.7032
],
[
12.9506,
10.5429,
24... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_7834"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001157525052966166254970 | 10011575250529661662549703408775790671068976093635899750037035630550947636890772788602822355440712550537841803504464876280010227384831880075985896870977313 | 2025-04-16T18:48:00 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -373.072759 | [
[
0.4032,
0.0704,
-0.8129
],
[
0.869,
0.5424,
0.0237
],
[
-2.0846,
0.7331,
0.207
],
[
-0.0265,
-1.3983,
-0.9465
],
[
0.7955,
-0.5838,
0.136
],
[
0.7675,
0.252,
0.6782
],
[
0.771,
1.1592,
-0.5695
],
[
... | [
[
0.012027388085577038,
0.00109226409702957,
0.0017226565187437794
],
[
0.00109226409702957,
0.0015915848271002308,
0.004955758245951307
],
[
0.0017226565187437794,
0.004955758245951307,
0.003239343236333411
]
] | true | null | null | null | null | null | 4.245733 | 1.4555 | null | CO_1011875472427304133404677 | 10118754724273041334046777923252931661029973024470726390151383509027230569417178027340593454912961783972987495768483933445960411297793638081242641606294550 | 2759877127378703878257787193022829991352501821475294578222748592242330451986501168117817724260554345500996776290531147373682296625369639922342445423262897 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.407,
0.9417,
1.7914
],
[
5.353,
0.9429,
4.4324
],
[
5.9457,
0.9167,
7.2037
],
[
5.794,
3.5294,
2.9211
],
[
5.3448,
3.3303,
5.9887
],
[
5.4428,
3.2095,
8.5981
],
[
5.1476,
5.8631,
4.4896
],
[
5.333... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_27908"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001198990580037112567351 | 10011989905800371125673517220764000729121508765522579350463682893832808108114492822236596956337656932107947743364535718945525748776777641645832628800653413 | 2025-04-16T17:11:15 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -180.07643 | [
[
0.4004,
0.1709,
0.3322
],
[
-0.4004,
-0.1709,
-0.3322
],
[
-0.0643,
-0.3239,
-0.448
],
[
0.0645,
0.3244,
0.4471
],
[
-0.2529,
0.0958,
-0.2126
],
[
0.2551,
-0.0961,
0.2098
],
[
2.4636,
-3.4431,
-1.7208
],
... | [
[
-0.00014355470989531492,
0.0002808679106647466,
0.00039945658405652853
],
[
0.0002808679106647466,
0.00018724527377649773,
0.0001810037646506145
],
[
0.00039945658405652853,
0.0001810037646506145,
0.00009362263688824886
]
] | true | null | null | null | null | null | 4.971961 | 1.710335 | null | CO_7382766096440013146078837 | 738276609644001314607883750832734891143283823162649956454431034549748805434771614451463548446542097866800093305322827099043737632316994200339566295787157 | 7033109895160743871830334362029098768159167379505891144345940006460068498443939261232727773204199998604000923107055959275876053346349235588201377801846559 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
41.6516,
30.8291,
44.9027
],
[
42.2132,
31.0689,
45.3688
],
[
49.2405,
-17.3838,
6.5449
],
[
49.3258,
-16.9552,
7.1358
],
[
-92.9554,
91.7629,
49.6547
],
[
-93.5201,
91.9756,
49.1901
],
[
41.9613,
25.1548,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_34645"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001106173141482590409004 | 10011061731414825904090048071648968441169400640153466398425389799010494974073454434806054399702994928955461847405891622104865103661405424661480712860916040 | 2025-04-16T16:45:20 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -373.564979 | [
[
-2.3868,
-0.7906,
0.9077
],
[
0.521,
-1.2621,
0.7538
],
[
0.0569,
-0.828,
0.1019
],
[
-0.7174,
0.1678,
-1.1536
],
[
-0.3446,
-1.0653,
2.0379
],
[
1.1921,
0.0761,
-0.9387
],
[
-0.4011,
1.6789,
-0.3604
],
... | [
[
-0.006172852525498542,
-0.006129161961617359,
0.002072181029793242
],
[
-0.006129161961617359,
0.006166611016372659,
-0.0013731320076943168
],
[
0.002072181029793242,
-0.0013731320076943168,
0.01350662574841137
]
] | true | null | null | null | null | null | 5.203495 | 1.43397 | null | CO_1768374402331637118744583 | 176837440233163711874458330807788893835612697352444959457688591996220824816952453193275923904466154618214099104939092472048500597035194533758216676124460 | 10916271825383930149785551608687142421702086995496495527164836263369143452475063017458246273362721133303143394082567213975162248602532300824341399810958255 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.9295,
1.0304,
1.3618
],
[
5.635,
1.1181,
4.32
],
[
4.9678,
1.3192,
7.1908
],
[
5.6614,
3.4035,
2.9734
],
[
5.7954,
3.5073,
5.5902
],
[
5.3505,
3.6507,
8.7842
],
[
6.0241,
5.7346,
4.4349
],
[
5.982... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_24187"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001104991760585672553535 | 10011049917605856725535352052425648860628677264904546172946916980197110226914397889166880889455640111204245265041793897966267686264241094967977986451184878 | 2025-04-16T17:12:08 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -178.727386 | [
[
-0.4171,
-2.8776,
-2.8658
],
[
0.4171,
2.8776,
2.8658
],
[
-0.0051,
0.0076,
-0.1366
],
[
0.0051,
-0.0076,
0.1366
],
[
-0.6933,
-0.5829,
-0.3829
],
[
0.6933,
0.5829,
0.3829
],
[
-1.1765,
2.2274,
2.2507
],
... | [
[
0.0002559018741612136,
-0.00021221131028003077,
0.0003307999836718127
],
[
-0.00021221131028003077,
-0.0000748981095105991,
0.00028710941979062985
],
[
0.0003307999836718127,
0.00028710941979062985,
0.00015603772814708146
]
] | true | null | null | null | null | null | 6.836689 | 2.031553 | null | CO_1134019697164928362494718 | 11340196971649283624947186234785785456479886407082050953914385505186937357612045447203503619106076379256885725067833159058707145361457220185836023167980932 | 5968038455674306942818965301314007217807236536521046391050597226103542809419179193093055480905115251737514574599790656584723105731321717075605722531941689 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
14.7091,
-2.3899,
1.7793
],
[
14.6065,
-3.0982,
1.0739
],
[
-0.849,
-4.7879,
5.4302
],
[
-0.8769,
-4.7458,
4.677
],
[
-10.7837,
2.8816,
16.6341
],
[
-10.2733,
3.3107,
16.916
],
[
5.6609,
7.4927,
7.0473
],... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_2324"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001115681579834367298095 | 10011156815798343672980958229930011176486756000912769761440173741000597954808137362689734119811858219277773931689229942125680419880691459441454017021059859 | 2025-04-16T17:47:41 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -179.287946 | [
[
-0.8106,
-2.5807,
-3.3115
],
[
0.8106,
2.5807,
3.3115
],
[
-0.0093,
-0.24,
-0.2408
],
[
0.0093,
0.24,
0.2408
],
[
-0.1751,
0.1886,
-0.2207
],
[
0.1751,
-0.1886,
0.2207
],
[
1.063,
4.9505,
1.9067
],
[
... | [
[
-0.0001185886733917819,
-0.00008738112776236561,
0.00016227923727296469
],
[
-0.00008738112776236561,
-0.0005430112939518434,
0
],
[
0.00016227923727296469,
0,
0.00012483018251766516
]
] | true | null | null | null | null | null | 6.072861 | 2.130866 | null | CO_1247100011304661811295632 | 12471000113046618112956329287087856252397475975210174391904460294643163068458173120598148111457712673555285026766093284187727219184115144163658768832309732 | 2543540339455541636803469106071379499526164567376054062407541439384598805288762931901593179569268969061336383799644251162895851235643354624578533937365432 | [
[
22.2,
0,
0
],
[
0,
22.2,
0
],
[
0,
0,
22.2
]
] | [
[
13.9542,
-14.6591,
-11.8831
],
[
14.0792,
-14.261,
-11.3723
],
[
6.2043,
-15.0964,
-0.1467
],
[
6.1836,
-15.6337,
-0.6857
],
[
-37.5382,
15.428,
31.847
],
[
-37.9314,
15.8516,
31.3516
],
[
13.5033,
11.7163,
... | [
true,
true,
true
] | H54 | H | A | [
"H"
] | [
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"H2_8588"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001145905525861709153150 | 10011459055258617091531505914355425282285613364397515432053924304689753040556346149086809203258030256715353503933460526502562714621360303120657487593022914 | 2025-04-16T17:12:24 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -372.331835 | [
[
-1.982,
0.198,
-0.4387
],
[
-1.4253,
-0.7197,
-0.4289
],
[
-1.2406,
1.6876,
-0.6558
],
[
-0.2307,
1.1744,
-1.062
],
[
-1.3304,
-0.2171,
2.4189
],
[
-1.6528,
0.1669,
-1.3593
],
[
-0.6812,
0.0676,
-0.6946
]... | [
[
-0.0022469432853179728,
-0.0007739471316095239,
-0.004918309191196008
],
[
-0.0007739471316095239,
-0.0011734037156660524,
0.0022157357396885564
],
[
-0.004918309191196008,
0.0022157357396885564,
0.011902557903059373
]
] | true | null | null | null | null | null | 4.314705 | 1.626341 | null | CO_1299743593889089997886134 | 1299743593889089997886134411696719711884841879680147255721823416841399648500887631045972268190057370716466247574502738417366741092913248201340538049050581 | 5962484263839837856092151298963952700374795967431781006191870342728308939723798203035790980310338861759692829010893550682243128117263149866721543612098754 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.5774,
1.0183,
1.6995
],
[
6.0184,
1.0983,
4.5322
],
[
5.7452,
0.752,
7.4632
],
[
5.3691,
3.3412,
3.1033
],
[
5.7919,
3.4189,
5.6962
],
[
5.9994,
3.3294,
8.6892
],
[
5.4833,
5.7494,
4.579
],
[
5.62... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_26690"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001196820071365007516127 | 10011968200713650075161279324213845734982781991880763193237107820575437120536662064464249231281398469823606339223496870850397123510935148438193633317322104 | 2025-04-16T17:31:41 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -374.862961 | [
[
-0.4693,
-0.5674,
0.2297
],
[
0.0971,
-0.2503,
0.087
],
[
-0.7058,
-0.8307,
0.3604
],
[
-1.4996,
-0.0775,
0.4345
],
[
-1.934,
-2.5912,
-0.9015
],
[
-0.2077,
-1.7259,
-0.0468
],
[
0.4309,
1.5781,
-0.641
],... | [
[
-0.03333590024134248,
-0.00037449054755299546,
-0.0019910414111567595
],
[
-0.00037449054755299546,
-0.024510406337343554,
-0.0024778791229756536
],
[
-0.0019910414111567595,
-0.0024778791229756536,
-0.026158164746576732
]
] | true | null | null | null | null | null | 4.431588 | 2.030515 | null | CO_6745576536325178371189302 | 6745576536325178371189302114776815634002450492187381772607931641854169393266146069379180035219359688855602043768387209376774261857034224136292080976027390 | 11600803265220805464305779315529581389724654003547701538340826259850460099637801601215212182732024113805986748597819604536958491760908184170781484226559003 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
6.0782,
0.846,
1.2853
],
[
5.9215,
0.8599,
4.1019
],
[
6.1771,
0.8803,
6.8662
],
[
6.1367,
3.2512,
2.6993
],
[
6.0869,
3.3269,
5.598
],
[
5.9352,
3.2892,
8.3139
],
[
5.8366,
5.4568,
4.1459
],
[
6.13... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_412"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001128609764740833697646 | 10011286097647408336976461336525970108409082497465113512470791700689210887243228804012514472887000113455011050630577269394977251336774932926366223296074549 | 2025-04-17T17:45:49 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -315.774568 | [
[
0.1987,
-0.4266,
0.5925
],
[
0.1335,
-0.1542,
0.4825
],
[
-0.2397,
0.537,
-0.3669
],
[
0.2574,
-0.8569,
0.6113
],
[
0.2665,
-0.3542,
-0.5518
],
[
0.2085,
0.4991,
-0.4609
],
[
-0.221,
-0.094,
-0.432
],
[... | [
[
0.018287621738837946,
0.0018474867012614443,
0.0001497962190211982
],
[
0.0018474867012614443,
0.005473803503399617,
-0.004319124315111214
],
[
0.0001497962190211982,
-0.004319124315111214,
0.0020596980115414752
]
] | true | null | null | null | null | null | 1.963104 | 0.847434 | null | CO_6852095186856747894725640 | 6852095186856747894725640676677564155838505372554307277229965612208061330062060691830201154659692997669111397248926324625038613499305230300874490701002687 | 2518313186032315004187001083866894670475870430893090074411772512158712837869827237980856812362431068360636464775996023745215136018649549473311797598453222 | [
[
21.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
4.5571,
0.8411,
1.2969
],
[
4.6125,
0.8492,
3.9829
],
[
4.6989,
0.6928,
6.8235
],
[
4.6586,
3.289,
2.6655
],
[
4.5556,
3.1923,
5.5134
],
[
4.5826,
3.1344,
8.2026
],
[
4.6441,
5.561,
4.1305
],
[
4.39... | [
true,
true,
true
] | Pt54 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"Pt-surface_1793"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
PO_1001236936513735508655311 | 1001236936513735508655311155814076645201385556283344730123658426407738471735228668575700160402496651636535896285659972487838513086018699066340200339490151 | 2025-04-16T22:03:29 | DS_fhvr3y1alb97_0 | 1 | VASP | DFT-PBE | -371.745843 | [
[
0.3969,
-2.1358,
-1.1097
],
[
1.001,
0.1525,
2.3032
],
[
-0.3886,
1.6097,
-0.2088
],
[
1.1799,
3.5729,
0.5635
],
[
-0.6373,
0.1326,
-0.3199
],
[
0.2851,
0.7789,
-0.3533
],
[
1.6011,
0.0056,
0.7327
],
[
... | [
[
0.007046663803122198,
-0.0019473508472755766,
0.0033329658732216597
],
[
-0.0019473508472755766,
0.0018287621738837946,
-0.0007801886407354072
],
[
0.0033329658732216597,
-0.0007801886407354072,
0.0027525055245145166
]
] | true | null | null | null | null | null | 4.230613 | 1.777062 | null | CO_3224869919402911797058684 | 322486991940291179705868431662402841739368132431681884683820106448922289557638983037017718908552617683153716178398549372282573211009197562938351760583254 | 12615028734822415812107195211886955455778822059681215563253515579834645115203499159208892620033389304119042544207332679605528354607451441677295021047166095 | [
[
23.31606528,
0,
0
],
[
0,
7.20149984,
4.15778787
],
[
0,
0,
8.31557575
]
] | [
[
5.3859,
1.462,
1.2783
],
[
5.5292,
1.1182,
4.2572
],
[
5.9573,
0.7853,
6.938
],
[
5.4408,
3.315,
2.9355
],
[
5.3966,
3.6717,
5.686
],
[
5.9467,
3.3209,
8.1789
],
[
5.1064,
5.9192,
4.0457
],
[
5.1655... | [
true,
true,
true
] | H19Pt54 | H19Pt54 | A54B19 | [
"H",
"Pt"
] | [
0.2602739726027397,
0.7397260273972602
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 73 | 2 | 0 | [
0,
0,
0
] | [
"PtH_20878"
] | null | data/MD/1544/MD_7310690825801925775511544.json | null | null | null | {"input": {"encut": {"value": 450, "units": "eV"}}, "hash": "7310690825801925775511544129103956857928768643233068231509891814305762390151218817865414332761252733377631883148064321875094068406263115751905902521949351", "id": "MD_7310690825801925775511544"} |
End of preview. Expand in Data Studio
Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. HPt NC 2022. ColabFit, 2023. https://doi.org/10.60732/831d1c4a
Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. HPt NC 2022. ColabFit, 2023. https://doi.org/10.60732/831d1c4aThis 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_fhvr3y1alb97_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HPt NC 2022
Description
A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces.
Dataset authors
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky
Publication
https://doi.org/10.1038/s41467-022-32294-0
Original data link
https://doi.org/10.24435/materialscloud:r0-84
License
CC-BY-4.0
Number of unique molecular configurations
90731
Number of atoms
5705442
Elements included
H, Pt
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 4