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_1000856120465708860031517 | 10008561204657088600315172564469755717191262509463517879321250565667572440816852196490490399969226180205083806150749307066171488575694266587320826574177929 | 2025-04-16T18:36:58 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.103359 | [
[
2.0565065,
-1.10222044,
-0.33420621
],
[
0.76244368,
0.94756197,
-0.81041922
],
[
-1.2635686,
1.23873636,
-0.09593023
],
[
-1.53157193,
-0.82130144,
-0.45134366
],
[
0.14598569,
-0.40616708,
0.01889008
],
[
0.29371423,
-0.0807... | [] | null | null | null | null | null | null | 2.357075 | 1.096377 | null | CO_5150050915671737859916767 | 5150050915671737859916767289808197425285969828443008435916920083682397469759199627733737724215195450608163852484842759337642682872773952966174435104862809 | 9691979291642168601058030464014305744381771869079235398959030424432986211058005112081527910341870233926071520660799410304955603123638799131007206387223568 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.29357335,
8.26523538,
6.47345507
],
[
9.96498585,
7.25145169,
5.98045049
],
[
8.06379181,
8.30222251,
6.41633662
],
[
10.01358383,
9.05745953,
6.96852837
],
[
10.57753529,
0.0326993,
3.50934249
],
[
-0.04832758,
2.54736278,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_3704"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000850759736014046710023 | 10008507597360140467100232996326462066719631901829437678445834657384109338200351325615212442559327902427711880284153916610382893832093509722365600659322564 | 2025-04-16T17:07:04 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.68931 | [
[
-0.171335,
-0.449407,
2.755765
],
[
0.137935,
-0.19667,
-0.385934
],
[
0.224297,
0.231459,
-0.46267
],
[
0.27249,
0.495856,
0.157254
],
[
-0.039994,
-0.079235,
0.396045
],
[
0.112882,
-0.135608,
0.269916
],
[
-0.18... | [] | null | null | null | null | null | null | 5.797584 | 1.489496 | null | CO_1293581060085295113103745 | 12935810600852951131037454327457789619771235750941708802550416638074252544725144853825648117713004322925658275924594542995704458981308472282448324511340298 | 6486977899205965809261618777257926530238481306190004932453232243854679447790889627922696230865890813786534494353638438980724538440489116206101560450530485 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.1199,
11.09562,
13.19009
],
[
6.31717,
9.46391,
4.73053
],
[
5.74028,
6.09099,
3.75517
],
[
10.51545,
1.59984,
14.25503
],
[
7.27944,
1.16228,
1.39059
],
[
8.51714,
9.22977,
8.94703
],
[
7.73802,
4.12787,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_15355"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000896211116772188009905 | 1000896211116772188009905883993056878740636054848185012539599787067230174980823784058599624501237150635804830330980931130916325107721443872720858216735667 | 2025-04-17T18:06:06 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,895.77358 | [
[
3.96572305,
-1.452207,
2.95454757
],
[
-0.25668455,
0.32160483,
-0.14947781
],
[
-3.38137851,
1.25432037,
-2.02209683
],
[
-0.02371165,
-0.01616843,
-0.86579039
],
[
-0.00381314,
-0.02880534,
0.11401395
],
[
-0.01375666,
-0.00... | [] | null | null | null | null | null | null | 5.154145 | 0.25267 | null | CO_1532254555367209668147556 | 1532254555367209668147556391379995287555050886306655694318559064870882927186815073734075081360867815481696295219901289861073507221321694907572816704009827 | 12469361620761677625920651595277046288860418398253006148396903600943378945017510079925408229282386391518321975225920302374754732983611124065893626483617343 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
8.84423934,
8.83454326,
6.14004922
],
[
9.94466559,
8.39460837,
5.62312473
],
[
7.80994611,
9.20391789,
5.64850461
],
[
8.89672809,
8.85868724,
7.28749714
],
[
10.62993761,
0.03009335,
3.77641231
],
[
-0.00604153,
2.50398072,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_387"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000865034970593167753057 | 1000865034970593167753057053005006811052154510214710947143849450925226665172041190710972330360348308856707314234666509220015548552465880431513542902061332 | 2025-04-16T16:05:18 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.535713 | [
[
0.271048,
0.143367,
-0.26461
],
[
-0.116044,
-0.093391,
0.095703
],
[
0.147142,
0.465273,
-0.179945
],
[
-0.055144,
0.024994,
-0.000242
],
[
-0.541562,
0.373589,
-0.508089
],
[
0.269152,
-0.031451,
0.165578
],
[
0.... | [] | null | null | null | null | null | null | 3.206492 | 0.870159 | null | CO_6516993092378643044704801 | 6516993092378643044704801278822545116265090725474213637002586804568557726011004644857607886993105572078755243242425557761560676482146663488806245660833991 | 11642283261593126279765687402453257482971705548910347446763794152019226663884348181975648391151371085767092401347512974761570788139803771064714678860597476 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.90252,
4.29881,
8.98169
],
[
3.68944,
7.06193,
-0.85047
],
[
9.52264,
6.84877,
-2.41274
],
[
0.13058,
7.71416,
8.19379
],
[
0.65924,
1.37192,
1.77415
],
[
0.62502,
8.50131,
-1.36543
],
[
1.44915,
0.17954,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_17354",
"lips_22267"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000975908483110410388730 | 10009759084831104103887301838681542554241974142732019149237549131808970434420453259232111988594263490731269000982269424761811407721376556967012449396774135 | 2025-04-16T18:30:08 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.202407 | [
[
0.386261,
0.448103,
-0.253789
],
[
-0.583402,
-0.671456,
-0.304165
],
[
0.034235,
-0.366891,
0.000742
],
[
0.213357,
-0.003943,
0.004022
],
[
0.252888,
0.231427,
-0.157893
],
[
-0.244396,
0.19901,
0.006607
],
[
0.0... | [] | null | null | null | null | null | null | 3.702715 | 0.982937 | null | CO_1252565663195013223787186 | 12525656631950132237871868438242237504130040911625590525835534900929505364125389997245461317278900833249597316328697593302267644949337023285683425716779880 | 4936747148341385176477737971850464188571133672610971705210850860974109898664308772866377390442349644292627172905710495845813973853018130501321956032554892 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-2.25473,
7.24775,
0.56114
],
[
4.23019,
4.4521,
-0.68584
],
[
7.31425,
7.5061,
-3.90294
],
[
0.5396,
9.87221,
-0.34798
],
[
0.01888,
10.13723,
7.60373
],
[
0.99132,
0.1725,
3.89399
],
[
5.21626,
8.22482,
-... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_2213",
"lips_20k_train_3053"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000922608708817334727057 | 10009226087088173347270577705957972130022203448223205315102943030890990104296310026946926412662872841718999377009200313255651912963859060447894188235749705 | 2025-04-16T16:49:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.30057 | [
[
0.836213,
0.146604,
-1.062644
],
[
-0.384566,
-0.226593,
0.233599
],
[
0.029634,
-0.124924,
0.617011
],
[
-0.158208,
-0.001038,
-0.263078
],
[
0.129118,
0.136522,
-0.239146
],
[
-0.303455,
-0.254531,
0.258527
],
[
... | [] | null | null | null | null | null | null | 6.721357 | 1.482239 | null | CO_1345599034724731458884707 | 1345599034724731458884707302974997956563961874550470267003856172491122602419267798204998737777866602374002078858087774016601675296275757367229475537436500 | 8684015952206238690884847404046883124664199430916132443220821095701287615207911315555126615809578363051807563020084395725376421899210301547040243268209299 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.85476,
11.34386,
13.89979
],
[
6.26383,
9.44652,
4.64867
],
[
5.51476,
6.21374,
3.17672
],
[
0.06629,
2.07665,
14.6076
],
[
7.28952,
1.071,
1.64025
],
[
8.6197,
9.13281,
8.75243
],
[
7.32861,
4.46778,
2.5... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_15375"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000900867385576917974503 | 10009008673855769179745032607523427380469365516461871180905394661506785740011030878815942531186069954700797881044355980560699577855050687159553147861326550 | 2025-04-16T20:48:21 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.06615 | [
[
0.334213,
-0.41787,
0.477655
],
[
0.296442,
0.499542,
0.657668
],
[
0.168549,
-0.756716,
-0.721386
],
[
-0.120259,
0.139436,
0.169199
],
[
0.967518,
0.369269,
0.471764
],
[
0.304386,
-0.719107,
0.713424
],
[
0.1081... | [] | null | null | null | null | null | null | 4.526029 | 1.447424 | null | CO_1977251902827383758496746 | 1977251902827383758496746702955953724268684031865663973251582540417746015067685689181268611564369352462690014324894290750334870990010671290487259490022343 | 6169356591741102969091057003763359501752559378718325810280929136432404677910848205436356507848831903796581022795044891595739474695787385950549688482066449 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.81354,
11.80083,
13.2665
],
[
6.0633,
9.15692,
4.36087
],
[
5.91379,
6.60763,
4.04604
],
[
0.2074,
1.64698,
14.34015
],
[
6.83472,
1.57409,
2.01271
],
[
8.30018,
9.39499,
8.8472
],
[
7.41263,
4.32065,
2.5... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_9677"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000990392555593169604045 | 10009903925555931696040453634753147491129237723701313258528261918504094185296755532984729974818686582892707773751044952146598280059827874447925005395535413 | 2025-04-16T20:43:32 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.608837 | [
[
-0.3626,
0.39774,
-0.3289
],
[
-0.106414,
0.058503,
0.662618
],
[
0.08389,
0.475208,
-0.676646
],
[
-0.632933,
0.458538,
0.167812
],
[
-0.16109,
-1.4775,
0.596231
],
[
-1.040938,
-0.197218,
-0.122154
],
[
0.052472,... | [] | null | null | null | null | null | null | 5.456945 | 1.485131 | null | CO_5150977389295524549070638 | 5150977389295524549070638491647159668431461393073577144422057736945279200753526262169084575954499877659383256415335972113326728526496988403656241142179434 | 4741865112771554795987194302150169539290734188524545017574904821689358299719753041172082828239105181604374503541067247313318534943315802502634541550366795 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.84222,
11.1825,
13.95195
],
[
5.69416,
8.97716,
4.03466
],
[
6.34252,
6.06173,
4.20446
],
[
10.50429,
1.22828,
14.24538
],
[
7.30871,
1.47654,
1.84997
],
[
9.4862,
9.10774,
8.52681
],
[
7.11821,
4.31752,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_22674"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1000914353366289353918578 | 10009143533662893539185780451761983326066286932279718500052401141960704660608149267342631123499600830826165691007482798772631212550384130484417622705049777 | 2025-04-16T17:03:28 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.933237 | [
[
0.113633,
-0.597088,
-0.217989
],
[
0.530405,
-0.061159,
-0.220914
],
[
-0.385218,
-0.173639,
0.346724
],
[
-0.421758,
0.30861,
0.440274
],
[
0.167994,
0.111757,
0.222423
],
[
0.502289,
0.178118,
0.099393
],
[
0.02... | [] | null | null | null | null | null | null | 4.640936 | 1.401245 | null | CO_1333589009739562904776289 | 13335890097395629047762895207761889307764162141780475757316780308810695027015445155771005629811397220366457433758093521087192723988111917000143068006705312 | 2740872128827974223739708346834725166805642639750904401324202356523938522982852815909383652232621549519458595705459380630813975734258014892955617585452608 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.05402,
11.585,
13.76919
],
[
6.14501,
9.31511,
4.51835
],
[
5.6677,
5.95451,
3.23353
],
[
0.30415,
1.7082,
14.31847
],
[
7.16668,
0.24751,
1.53545
],
[
8.29631,
9.23868,
9.09009
],
[
7.79108,
4.10639,
2.5... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_8389"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001034377478247004172822 | 10010343774782470041728229556483830949323456194501070866101767682305393980041472313345458587162200639597081026453686070308251270188795459117825316839562596 | 2025-04-16T21:27:46 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.482753 | [
[
0.454848,
0.155097,
-0.412494
],
[
0.452593,
-0.479075,
-0.617179
],
[
-0.412516,
-0.168702,
-0.621875
],
[
-0.521801,
-0.171895,
0.664818
],
[
0.317415,
-0.34695,
0.178806
],
[
0.04641,
0.369736,
0.180892
],
[
-0.... | [] | null | null | null | null | null | null | 2.816882 | 0.890925 | null | CO_5139538309231030027365563 | 5139538309231030027365563745821275359866183095378234632164144676694339685694122813141255446475640539392350353018385573608670454837738495025386758543699491 | 3008274775563506687786630426732028585230358217151968828693409019418282883162860852199039618984688628483879119913225150328370128031045192744363885819688087 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.34054,
3.91135,
10.31582
],
[
4.60288,
8.16039,
-0.29902
],
[
-1.08021,
8.07753,
0.73151
],
[
-1.11615,
7.29259,
7.61759
],
[
0.16763,
2.10585,
2.47939
],
[
0.86931,
7.39362,
-2.10312
],
[
0.27995,
11.15067,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_24746",
"lips_20k_train_16889"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001087385421227353689664 | 10010873854212273536896642166809056882580427122390323109977912713365179256721459648148135779888816194668084334600136324197243024318301260473137558811971417 | 2025-04-16T21:12:41 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.053008 | [
[
-0.547825,
0.540233,
-0.114937
],
[
1.722214,
0.566528,
-0.381842
],
[
0.316421,
0.067079,
-0.378394
],
[
-0.613986,
0.766841,
0.032838
],
[
-0.210607,
-0.261121,
0.168059
],
[
-0.079156,
-0.070568,
0.920038
],
[
-... | [] | null | null | null | null | null | null | 5.526267 | 1.42697 | null | CO_5682370778810103154552629 | 5682370778810103154552629130670416464894746323343027368219231181431786785784507760419844497812596058208028506057734573955012662996037380035477179824337507 | 3972115333318181352272635576026799522813903748649923536056274857691341876552660995132861816299099946507319099873250893124924623428502241089479913419486858 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.00661,
11.22091,
13.73215
],
[
5.85949,
8.56993,
4.10527
],
[
5.07419,
5.49658,
3.35102
],
[
0.07583,
1.3647,
14.49937
],
[
7.10375,
1.18061,
1.6295
],
[
8.99337,
8.99995,
8.81004
],
[
7.75206,
4.15104,
2... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_19624"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001097617228753749144629 | 10010976172287537491446298142209620342230940024823068446363662318019953187765005210590377309142518639163168785457399061644797896928840309888555155812059470 | 2025-04-16T21:09:01 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,891.09065 | [
[
-1.42078068,
-0.68305807,
-0.61540814
],
[
0.69155646,
0.27202619,
0.38471399
],
[
0.82423505,
0.46689662,
0.57590484
],
[
-0.40283349,
-0.9089044,
0.18884443
],
[
-0.20904206,
-0.87722315,
-0.37744187
],
[
0.62562262,
0.70624... | [] | null | null | null | null | null | null | 2.325582 | 0.956783 | null | CO_1010523950159894730232703 | 10105239501598947302327038927726548779101510830966996508740748172186128406170892432229794402218751361971017014043628541356710057944367411198505839883761996 | 5819304588703121686969313359091136062239610734863229303275783814884878846366213929522075476148244515108134892637716847901244645939749099106705366549051957 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.24911935,
7.47326154,
6.74506525
],
[
10.24828755,
6.99531212,
7.11821302
],
[
8.17620421,
7.78165416,
6.3398079
],
[
9.64791814,
6.46099758,
4.38647177
],
[
10.66246567,
0.29211457,
4.07682027
],
[
-0.0356388,
2.6576635,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_4966"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001075994135206938603214 | 10010759941352069386032149390707853492236091539692381383458405870461446650490654586379022444328203888175590755146917734723070885043274883311612905525258106 | 2025-04-16T16:08:14 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.606955 | [
[
-0.195283,
-0.573971,
0.091521
],
[
-0.175648,
0.399424,
0.037052
],
[
0.077322,
0.110633,
-0.570233
],
[
-0.747391,
0.171493,
-0.050734
],
[
-0.180727,
-0.176373,
0.384743
],
[
0.029891,
0.470832,
-0.367421
],
[
-... | [] | null | null | null | null | null | null | 2.943177 | 0.965967 | null | CO_1137547150350531618549899 | 11375471503505316185498998332683152661165949993972036979119865840365596722686922067880851139583895518029377819540439450879154226054274595720716116679370098 | 4178240865883244565550664888658551991499471277933407682431418922211172952888888040593020882117047382927493035126403866489805855030226463747881668614151964 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.79467,
4.02485,
9.24702
],
[
4.68695,
8.05559,
-0.86772
],
[
7.49341,
7.6369,
-2.69174
],
[
-1.3852,
6.26614,
8.92092
],
[
2.46698,
0.46444,
11.67691
],
[
0.95692,
7.61458,
-1.61405
],
[
-0.60464,
9.38157,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_test_4141",
"lips_19206"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001086796115029420974546 | 10010867961150294209745460349951962724056657214489588079466941473159824450933615571485734572071821543944375396396063633059941765531625742099275369681407332 | 2025-04-16T16:29:57 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.733823 | [
[
0.01693,
0.108569,
-0.110785
],
[
-0.183993,
-0.560074,
1.3062
],
[
-0.028352,
-0.36035,
0.151615
],
[
-0.83027,
0.017438,
0.450911
],
[
-0.114361,
0.074268,
0.833748
],
[
-0.547724,
0.030012,
-0.300489
],
[
0.2771... | [] | null | null | null | null | null | null | 6.097629 | 1.520813 | null | CO_1497055074603732880035511 | 1497055074603732880035511857876399095521661230121585032707543062917497485697934458629499932712722550554470543617203816071598734784245648058867568336762682 | 13074425347897757698349962993651973000230384421557765610902148463651632017682438698459574379976184317938911521497596050252238679085223866830760880725915151 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.77127,
11.55984,
13.67296
],
[
6.39647,
9.32747,
4.25572
],
[
5.90807,
6.48933,
3.74518
],
[
0.14872,
1.74205,
14.0592
],
[
7.12136,
1.36881,
1.16305
],
[
8.69851,
9.10967,
9.09145
],
[
6.48402,
3.93142,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_20314"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001025214831504238352242 | 10010252148315042383522421228316259112154048997880269908547665429638836648791391304678627506665062042150279543955462804980184918446280342033777476392953532 | 2025-04-16T20:58:52 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.023572 | [
[
0.326524,
0.056997,
-0.157443
],
[
1.603297,
-0.387722,
-0.517666
],
[
-0.207944,
-0.110556,
0.204322
],
[
-0.128706,
-0.094026,
0.171225
],
[
0.025583,
0.005712,
-0.279974
],
[
0.310716,
-0.124922,
0.465868
],
[
-... | [] | null | null | null | null | null | null | 2.962078 | 0.889719 | null | CO_8495695712866640382073160 | 8495695712866640382073160752141685110208477064710864792828368654157938063208910711561484192767405039710279514441726292721380107570305030883387518856451052 | 13035149608707173156993464035735640538495061601167281362548992659256012351239400118162881795764442517900368171018138465212683419702037767683861507610057764 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.13785,
3.98731,
10.48101
],
[
4.59583,
8.08245,
-0.72353
],
[
8.15851,
7.72928,
-3.28586
],
[
1.04894,
7.65602,
-2.31102
],
[
2.69912,
0.66115,
0.35378
],
[
3.20756,
0.27638,
4.20636
],
[
6.85416,
10.66253,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_1972",
"lips_13336"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001040163091327727235859 | 10010401630913277272358597451550928427186577418531255958199598436119486326202468388921484890200379918756592299690200071362012054446497493986079162905263923 | 2025-04-16T16:07:32 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.790037 | [
[
1.61933115,
-1.30344921,
2.47200048
],
[
-2.42670381,
1.70231234,
-2.34989736
],
[
0.69298206,
-0.45027156,
-0.29807985
],
[
0.08119503,
0.1025775,
-0.41372441
],
[
0.45120426,
1.56670361,
0.92516186
],
[
-0.3979903,
-0.077600... | [] | null | null | null | null | null | null | 3.782694 | 1.200759 | null | CO_3403678602686477598692254 | 3403678602686477598692254842607693664485612158629873083544324001091031661865952974815289947955211049651659220663143744614382717887342204880744809475304467 | 4943188161417878400419967120572738302204122174717615727852202656167148572810323760018476746593097645475149140500452914189336147119200214889085740025019659 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.08708635,
6.7277915,
7.60149626
],
[
9.98189436,
6.15771449,
8.19966137
],
[
8.13147394,
7.29403549,
7.19819753
],
[
10.1205982,
5.99034122,
4.58780035
],
[
10.36406329,
-0.22754981,
3.48987027
],
[
-0.16373646,
2.35415066,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_4667"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001153225714232196614227 | 10011532257142321966142273504278645939261483284872065306397638672260741002576967703719092293143820621216755350492040460269801888075946888041954215828266964 | 2025-04-16T21:29:37 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.249951 | [
[
-0.080264,
-0.387961,
-0.473205
],
[
0.19652,
0.060706,
-0.796622
],
[
0.130982,
0.11601,
-0.726856
],
[
0.259334,
0.1472,
0.235816
],
[
-0.467692,
0.388239,
0.423638
],
[
0.047611,
-0.635793,
-0.545857
],
[
-0.266... | [] | null | null | null | null | null | null | 5.354673 | 1.548886 | null | CO_7666222056255540103180774 | 7666222056255540103180774344019295288189357350089559077575912805837532056735170518407493998040414630503198435876381563346112214219629438729519021132180419 | 7061754482494741032019645972864883588754138830973821843183729182659661966783211486282963005634930324974429829497550683297578249358490258819341302191401224 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.08087,
12.05521,
13.59867
],
[
6.17712,
9.17622,
4.84102
],
[
5.51266,
6.24082,
3.92419
],
[
10.48026,
1.72386,
14.25726
],
[
7.48679,
0.76335,
1.80699
],
[
8.77485,
9.34518,
9.17296
],
[
7.2675,
4.55015,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_12991"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001138339477293564017669 | 10011383394772935640176698412958193253322650693043690330866112408141771065522185612408127230330108217598623250130931073235920442998952231830484542116626396 | 2025-04-16T20:08:38 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.256324 | [
[
0.341769,
0.319939,
-0.022699
],
[
-0.237827,
0.109099,
0.113062
],
[
0.517736,
0.275641,
0.193473
],
[
0.29631,
-0.270716,
0.039288
],
[
-0.21849,
0.15198,
0.007779
],
[
0.15929,
0.064013,
-0.217438
],
[
-0.26125,... | [] | null | null | null | null | null | null | 2.460684 | 0.826859 | null | CO_1088087354335354973569559 | 10880873543353549735695597443109050325705174483507011212871396987715173404306957759028117029965500654832917003213708666969471190198525222175638878714633562 | 9741764824608203911206305636248699524395718205488734361140707608651954570899374719550057569218175057322380261814801805609579766434310111024686814866006457 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.53635,
6.44357,
-2.81185
],
[
2.88933,
3.75407,
-0.92331
],
[
6.53873,
8.49241,
-2.62533
],
[
0.85086,
10.353,
-1.04781
],
[
2.45624,
0.55246,
-0.54446
],
[
-2.87888,
10.78301,
0.44035
],
[
3.87134,
7.19795,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_1306",
"lips_4986"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
PO_1001134476709082277736411 | 10011344767090822777364116201960263065894660943123852737617434502267143296557037642010255252096569477756287894164809708480762475480025793972020305033934293 | 2025-04-16T15:14:05 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.228939 | [
[
0.604863,
0.682299,
-0.151963
],
[
-0.03929,
-0.141315,
0.541349
],
[
0.577178,
-0.219952,
-0.042641
],
[
-0.215289,
-0.251432,
-0.404988
],
[
0.278904,
-0.404771,
-0.205713
],
[
-0.248796,
-0.323997,
0.204494
],
[
... | [] | null | null | null | null | null | null | 6.013657 | 1.442587 | null | CO_4614828055111674054722256 | 4614828055111674054722256164222606705700612058526869438967582671688250628685697145257108847394680722240397307561591874405836440930296327890644521307373323 | 4592330995306772273895793468942445811434544893100408239622144515333836399747938516884180673029664346344835584128254454438314700253551521140658721423781534 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.60294,
11.2551,
13.7658
],
[
5.87892,
9.1447,
4.3006
],
[
6.47506,
6.27432,
3.94781
],
[
0.1713,
1.15765,
14.27539
],
[
7.17187,
0.97157,
1.75041
],
[
8.61412,
9.34149,
8.80844
],
[
6.96156,
3.68831,
2.22... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_24065"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"} |
End of preview. Expand in Data Studio
Cite this dataset
Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., and Kozinsky, B. NequIP NC 2022. ColabFit, 2023. https://doi.org/10.60732/e05d99fd
Cite this dataset
Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., and Kozinsky, B. NequIP NC 2022. ColabFit, 2023. https://doi.org/10.60732/e05d99fdThis 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_4pbhjtu62o2d_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NequIP NC 2022
Description
Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have been taken from LIPS, LIPO glass melt-quench simulation, and formate decomposition on Cu datasets.
Dataset authors
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt, Boris Kozinsky
Publication
https://doi.org/10.1038/s41467-022-29939-5
Original data link
https://doi.org/10.24435/materialscloud:s0-5n
License
CC-BY-4.0
Number of unique molecular configurations
56822
Number of atoms
7629463
Elements included
C, Cu, H, Li, O, P, S
Properties included
energy, atomic forces
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
- 10