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_4913979123372984797572118 | 4913979123372984797572118337667928815150798732084353005807452814504252402690685788653322855757707789699110910125208503653112573489619825520812610085900813 | 2025-04-16T21:56:50 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -368.401292 | [
[
0.005599,
-0.068601,
-0.00931
],
[
-0.009931,
-0.066858,
-0.014125
],
[
-0.002232,
-0.014849,
-0.010198
],
[
0.043751,
-0.038158,
0.02997
],
[
-0.057038,
0.036234,
-0.035641
],
[
0.007241,
-0.006538,
0.042453
],
[
... | [] | null | null | null | null | null | null | 0.155438 | 0.066683 | null | CO_7362919486624840735348255 | 7362919486624840735348255480260225260969614310669436652807225416254545289964789609241262788185424802698935923123436544082084972581007142302860356180018638 | 7182530057812114696650021305597600444281338735136683731692639678475656759171094105754744620465776136539856422582896134766393068581065237075832875618583415 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.00863018,
0.00690584,
0.00578727
],
[
1.3705173,
1.36559986,
1.36292162
],
[
2.72290072,
2.71879043,
10.86178461
],
[
4.05894029,
4.08456505,
1.36606584
],
[
2.72359328,
10.85302462,
2.71486023
],
[
4.07788471,
1.34555078,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_7"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/9826/MD_1129643401849015289939826.json | null | {"kinetic-energy": 0.080415, "temperature": 9.87, "hash": "11296434018490152899398266338884868675794855186509856421263876834650819657362405163730342916611296672856012829571620030597821805995000026989724106774402395", "id": "MD_1129643401849015289939826"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4918756702197499733105041 | 4918756702197499733105041020183880595756865157515059094117663006056969449013680277436290199529291035776524277859892164658429671162379903759582010670034587 | 2025-04-16T20:40:07 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -325.853653 | [
[
-0.784269,
0.198087,
0.201597
],
[
-0.557427,
-0.240683,
0.244465
],
[
0.438562,
0.023844,
-0.246433
],
[
-0.579164,
-0.017851,
0.438963
],
[
-0.15116,
0.02203,
0.380905
],
[
-0.336145,
-0.65065,
-0.560135
],
[
0.5... | [] | null | null | null | null | null | null | 1.285963 | 0.603714 | null | CO_1082648960269514988052509 | 10826489602695149880525093968395840823483995961580175823977468492737567742260314956407739096640302039482808093276981612173076116578160208494692277515038627 | 8626036438215890378093835574858350843059931345821520063614023227258421018877541338828311928020106980612146958160334993109085804198856193717231072863802129 | [
[
9.52212,
0.000334,
-0.00025
],
[
0.000334,
9.52212,
-0.00025
],
[
19.044632,
19.044632,
10.441864
]
] | [
[
5.0898583,
3.59422062,
0.19153192
],
[
2.63522016,
3.7580106,
0.76053632
],
[
7.15418738,
5.87365856,
1.7635214
],
[
4.80774636,
5.96649744,
2.16529091
],
[
9.54432727,
8.36921376,
2.77776428
],
[
7.24906634,
8.54478222,
3... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_612"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/2524/MD_9819300046864658206172524.json | null | {"kinetic-energy": 2.155606, "temperature": 264.7, "hash": "9819300046864658206172524781641299393321262260765044715055357774138253311855232319318035351687725833151138120394216987485173423355906271975608386530520825", "id": "MD_9819300046864658206172524"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1003008159431123667075585 | 10030081594311236670755855681281828270783988691203632904194842411276084603818552088642644773558877675974252821248539190695557968784122409247338946552500485 | 2025-04-16T20:11:35 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 12.979131 | [
[
-0.352264,
0.129152,
-0.92228
],
[
-0.376794,
-0.033877,
0.173087
],
[
0.392832,
0.216851,
0.684442
],
[
0.146723,
-0.268573,
-0.257352
],
[
0.0503,
0.378461,
0.426943
],
[
-0.017001,
0.302666,
-0.07599
],
[
0.7160... | [] | null | null | null | null | null | null | 2.272071 | 0.942297 | null | CO_4893204253504614929217615 | 4893204253504614929217615216436728331407724370457362818608018150236808753502435793491189067177265707324936972525977734639117057610147742057636395940137969 | 10535147446833895073905389725263294507292753274510323921689855428865685169337973173268112302134160342807386834998248253006530674673300280276856417521422244 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
1.23004359,
-0.12073671,
2.74381776
],
[
-0.10571409,
-0.6783347,
4.54235714
],
[
2.80563789,
2.00732413,
9.20007676
],
[
-0.06476182,
-3.75790063,
4.67510962
],
[
2.05727162,
3.50897564,
4.5973968
],
[
2.67510039,
2.05628716,... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_444"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/6745/MD_3869193814367450516756745.json | null | {"kinetic-energy": 8.17818, "temperature": 1004.27, "hash": "3869193814367450516756745915373284996142053272413986226041118080750578249988804954805121282125733399242202739431414715445076663438427632572398260547403833", "id": "MD_3869193814367450516756745"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4937223165608338667943427 | 4937223165608338667943427243640440784699604882242287959002917691314138705033103223999320200764358170450315326861910824892920041703929113822564545839719464 | 2025-04-16T17:36:02 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 70.153807 | [
[
-0.556462,
0.063802,
0.219492
],
[
-0.379313,
0.184258,
0.272043
],
[
-0.269443,
-0.750073,
-0.390365
],
[
1.789752,
-0.558478,
-4.371695
],
[
-0.061535,
0.013879,
-0.540877
],
[
-0.396349,
0.204767,
0.00777
],
[
0... | [] | null | null | null | null | null | null | 4.756766 | 0.907942 | null | CO_2968509871819927138807013 | 2968509871819927138807013098094211575147959293538012662168612647007020247694463572443834845529938339771608169309060873026996425520389109618769585424506707 | 7356580710861958460689718425564152050932587344868712614659204907648087819109931857781734551786367031821241974402911935142159577701236656496468821852369144 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.57720972,
0.24835214,
10.3197065
],
[
1.86370142,
1.55432363,
1.08442591
],
[
3.19150608,
3.27153284,
0.10413682
],
[
7.79112262,
3.89600953,
4.07226145
],
[
3.01144627,
0.17458971,
2.6580549
],
[
4.71628518,
1.47191657,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_196"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/5026/MD_4796358446113664360105026.json | null | {"kinetic-energy": 11.053058, "temperature": 1357.3, "hash": "4796358446113664360105026204963561398313806602445971142032141790203330464692730830733702497595714222200085225026560204201910647452793605173264690637779726", "id": "MD_4796358446113664360105026"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4939735768316939748029065 | 4939735768316939748029065652421628283853299144267899111108432118047959536462683612528084949094127322612516592004123875620361302633142141571716343493130446 | 2025-04-16T16:57:01 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.825902 | [
[
-1.276114,
1.713961,
-2.28714
],
[
-0.612094,
-0.804167,
0.267702
],
[
-0.041005,
-0.422824,
-0.004536
],
[
-1.601133,
0.051993,
0.316263
],
[
-0.060275,
0.670376,
-0.176013
],
[
1.003369,
1.002644,
0.113694
],
[
0... | [] | null | null | null | null | null | null | 3.945153 | 1.457621 | null | CO_7577556180684084668042495 | 7577556180684084668042495590055217025620912132639807745619313773947513288474942886176732028260313860744095324081605998919567395321746087905553418022239472 | 5478808490013096966052925556706331053448042543457050730923116552945333418054863147973100802831382149752322278721831096941595238563020544584763751104625112 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
6.19011705,
0.62417712,
0.79835657
],
[
0.97170898,
8.68972513,
8.0888923
],
[
2.83980288,
8.23437869,
0.88550532
],
[
6.49683234,
8.35618407,
0.9021408
],
[
7.16814369,
0.61868985,
8.34942269
],
[
6.14944776,
8.64811694,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_931"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/3909/MD_3104978298140980494163909.json | null | {"kinetic-energy": 17.833547, "temperature": 2189.93, "hash": "3104978298140980494163909488443645702242184079134802152811861256172559595779115848913228719709467065215973462649729720986800917749726297215011071673822614", "id": "MD_3104978298140980494163909"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1004505490663185684993447 | 10045054906631856849934473253963882866346328048120334115754708752648129234310145535314629440527119231234230251063206072098298757524560881609656265279615338 | 2025-04-16T21:27:46 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.822437 | [
[
0.323134,
0.454898,
1.252732
],
[
0.782095,
-0.883566,
-1.24921
],
[
0.555871,
0.200273,
-0.139671
],
[
0.081864,
0.035797,
0.963247
],
[
-0.44946,
-1.145531,
1.211188
],
[
1.032891,
0.082441,
-0.310077
],
[
-0.301... | [] | null | null | null | null | null | null | 2.620496 | 0.994196 | null | CO_8060097695241853023614984 | 806009769524185302361498423380906149938224163033394269304057213672399906227599247147010157821687062883793211250919181369692762028322772565257654719345405 | 7404837229325880387567996098865103259020256203435616543020568785680053327997246219037123460899474181703741650878132324501497791134553145310280667799040161 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
7.89374539,
0.82619837,
9.96833177
],
[
0.30697055,
6.27120883,
9.20923993
],
[
6.59463683,
2.2703067,
3.87618063
],
[
7.80272172,
8.00284125,
9.73122061
],
[
10.71437836,
10.672627,
6.76949048
],
[
5.96487773,
6.3338389,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_999"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/7847/MD_2319420627482799823287847.json | null | {"kinetic-energy": 17.417227, "temperature": 2138.81, "hash": "2319420627482799823287847767384102081255403572086104709629197356787184552370528998101637069835079636928422397304125393169945008638675295397243174394275345", "id": "MD_2319420627482799823287847"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1004744068840966101320372 | 10047440688409661013203721879836713651937385699421025852405625117428783908118180075657642079448481895045911433964122442391202898699004000911304376143339315 | 2025-04-16T18:28:12 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.803921 | [
[
0.36186,
-0.083768,
0.12251
],
[
-0.13731,
0.438967,
-0.968639
],
[
-0.453615,
-0.686275,
-0.570816
],
[
-0.59741,
-0.439363,
-0.337757
],
[
0.446008,
0.783341,
-0.95192
],
[
0.157392,
0.435844,
-0.07346
],
[
0.674... | [] | null | null | null | null | null | null | 3.839436 | 1.216987 | null | CO_1295284889395441722118155 | 12952848893954417221181550327215104476556940275033118774250804111358847181395261856775750521674900579388767392295921018942254622454828258799343945445385719 | 5715460287719408306030193142550216480061256041495658153336372464845767518966040574913483020493029174612333188702191456408285194363508517006315623680614971 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
9.16509806,
7.52137941,
2.57232352
],
[
8.10087449,
6.8426316,
5.67067383
],
[
7.47840206,
6.97390952,
1.07165404
],
[
0.6412864,
0.47782959,
6.04641409
],
[
6.01920369,
3.50173533,
5.67914826
],
[
2.6731596,
9.40025059,
9... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_836"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/5589/MD_1339628694827808659465589.json | null | {"kinetic-energy": 15.411739, "temperature": 1892.54, "hash": "13396286948278086594655890247958249919474118493022254775978134945025344065756072418048159229042141319465735520379660323746297215928696414738034488908958656", "id": "MD_1339628694827808659465589"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1004863869309359103084268 | 10048638693093591030842685051535315517733097463456909742906151440741465628593656784884286997626269697918547835868315803074428920044794839186349925462330440 | 2025-04-16T21:51:46 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -338.343804 | [
[
0.028662,
0.00439,
-0.013853
],
[
0.047313,
0.032511,
0.00778
],
[
0.063496,
0.039637,
-0.015909
],
[
0.000922,
0.024749,
0.012428
],
[
0.036173,
0.016758,
-0.007219
],
[
-0.000972,
-0.000599,
0.009335
],
[
0.01517... | [] | null | null | null | null | null | null | 0.07679 | 0.040246 | null | CO_3494514653731812515218287 | 349451465373181251521828752151127946075787099805201615365800293072620937278919071726566095826836115804209502289795098737211401444908139288055352956774075 | 10271471465666941044018608985639311431778962617647123567592487985017231676544740396388036237061745045339346250703803140232412595454332343884785802953163075 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
10.84298238,
10.84935055,
10.85606663
],
[
1.32028262,
1.34384718,
1.36793106
],
[
2.68641374,
2.68622691,
0.00504431
],
[
4.06361671,
4.04543014,
1.34429057
],
[
2.69283731,
10.86174257,
2.72481156
],
[
4.06883123,
1.35853033... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_29"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/8656/MD_1319936086274512818138656.json | null | {"kinetic-energy": 0.024791, "temperature": 3.04, "hash": "13199360862745128181386569693177955336898746082215648886105507908161257979589488752294868985188991666117446708813967357969997724406996285516024976708931961", "id": "MD_1319936086274512818138656"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4940779859754214172873478 | 4940779859754214172873478363687580959107813869827558719187362780190282901267223408613982563290108218530300078819880541305114708782547868736178601449168101 | 2025-04-16T16:43:28 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.802914 | [
[
-2.006923,
0.194217,
0.324191
],
[
-0.284705,
0.918437,
1.014271
],
[
1.739466,
1.147933,
-0.805581
],
[
-0.781223,
-0.683021,
0.334515
],
[
-0.014624,
0.635709,
-0.750248
],
[
-0.35867,
0.603584,
2.35984
],
[
0.24... | [] | null | null | null | null | null | null | 3.841817 | 1.468012 | null | CO_1268397378967988134403785 | 12683973789679881344037850137621192951177485869244413695744879073210741170364195424671567481496287109341014811292078165908965757729057778328783246056541063 | 10901507542733969877449305716871909124343998443079131723503278900055006016555390228592730851121197236035034899889927196965115060810060681801978614694102932 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
4.68724866,
4.02580435,
0.72552892
],
[
1.34152369,
8.78395961,
10.59888228
],
[
5.11278728,
2.20699797,
2.18123732
],
[
3.97423929,
4.71529174,
5.51274252
],
[
6.33441166,
7.70917079,
3.08782829
],
[
2.08732979,
3.47915519,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_755"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/8757/MD_8559964705495412420018757.json | null | {"temperature": 1948.54, "hash": "8559964705495412420018757491896064822021593301011068196698943123263619011202973080530631388348383659332647882950049046192388171609092671122926168285930487", "id": "MD_8559964705495412420018757"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4958285983600462415671974 | 4958285983600462415671974385296103653796288482112627384980063088803155297457878137612934886094948542180104474910256147744572190232503492978563589228864828 | 2025-04-16T18:14:37 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -317.810946 | [
[
-0.977917,
0.162633,
0.054627
],
[
-0.254375,
0.274374,
-0.450696
],
[
0.192535,
0.418475,
-0.104519
],
[
-0.07263,
-0.163403,
-0.023628
],
[
0.102116,
-0.082045,
0.444649
],
[
-0.057542,
-0.162082,
0.097478
],
[
0... | [] | null | null | null | null | null | null | 1.327698 | 0.572953 | null | CO_3174151419915908646649867 | 3174151419915908646649867784536006208449704571118614965446281560534247591222794767656065665477945220657626174621799851691704225648535423930945084414804070 | 1008848111880024731651082401403823588530633102893151292429810249130877366042932860181784618304165927794014012924079407472779072617767303983257555534631853 | [
[
9.52212,
0.000334,
-0.00025
],
[
0.000334,
9.52212,
-0.00025
],
[
19.044632,
19.044632,
10.441864
]
] | [
[
4.99475435,
3.59459943,
0.26272153
],
[
2.53848782,
3.72949386,
0.94165458
],
[
7.09652207,
5.81083177,
1.64856753
],
[
4.754701,
5.92761717,
2.27612772
],
[
9.52189291,
8.36076881,
2.75416192
],
[
7.21414482,
8.49146518,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_614"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/5356/MD_1173796906886260574075356.json | null | {"kinetic-energy": 4.268721, "temperature": 524.19, "hash": "11737969068862605740753567811192466829018853217236399507017610205894897521589220340716425800472472527296085192804249864409364934738153981547317953628531359", "id": "MD_1173796906886260574075356"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4963273209747064002338853 | 496327320974706400233885361262911351920575394746435904148679732363147659829967515904083284789281988282022644826720656289398142912905290565491979356106725 | 2025-04-16T21:22:14 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.824424 | [
[
0.516921,
0.306153,
0.622942
],
[
0.812328,
1.322955,
1.24425
],
[
0.269635,
-0.018491,
-0.240438
],
[
-1.460635,
0.351878,
-0.871116
],
[
-0.429841,
0.590221,
1.050759
],
[
-0.274369,
-0.471607,
-1.017712
],
[
-0.... | [] | null | null | null | null | null | null | 3.168113 | 1.168473 | null | CO_1160373428223048845778583 | 11603734282230488457785836635087693225728288446172857513149878267384865177976183549490366310635319831232201889617620786175161095507641495987419450654491689 | 10478710455753558972634303030511086115813006822317841138640143972386501156185631194081983501269003402804669374683995995953208535982592942520906850198849891 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
3.93529369,
0.81274578,
1.82709756
],
[
0.3763028,
6.11212821,
6.36346979
],
[
3.24968056,
4.94947559,
0.2424129
],
[
3.9239945,
9.56173518,
2.83789193
],
[
6.02554243,
10.25850652,
8.19742822
],
[
5.76890292,
7.63435518,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_914"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/5437/MD_3642449804373264242445437.json | null | {"kinetic-energy": 17.405772, "temperature": 2137.4, "hash": "3642449804373264242445437238450809782530828868842601188830737481698882162375009421888888056720958055454626195147961173664420381032411088919673289149758449", "id": "MD_3642449804373264242445437"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4961858547811583431036011 | 4961858547811583431036011945113457175647000833907144260757053020461088192124761576051503825331560422243434181638102053227939013815882694037412811999761857 | 2025-04-16T17:55:33 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -359.151586 | [
[
-0.337388,
-0.080913,
0.613507
],
[
0.402781,
-0.560261,
0.402482
],
[
-0.097927,
-0.504854,
-0.11205
],
[
-0.148773,
0.56204,
-0.477789
],
[
0.525895,
-0.328983,
-0.292637
],
[
0.224187,
0.228805,
0.398999
],
[
-0... | [] | null | null | null | null | null | null | 2.293354 | 0.640069 | null | CO_1028388385846121130210025 | 10283883858461211302100252509472666818053335788571691996604966622119381057152429414180386753513938044007540912437616767275250541154773604749591261986494452 | 12078042257488520131639537574258540522863657742304442374090234597202461073489958761700568498734269848672315744088906266683339068207522437925514896165558541 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
0.02057853,
0.14473131,
1.2591064
],
[
0.04367658,
0.14208558,
3.70445951
],
[
-3.18426505,
-0.73753847,
3.3217162
],
[
2.38548376,
-2.46830149,
3.23730346
],
[
0.56212858,
3.30568388,
3.4387053
],
[
3.3175988,
0.75286255,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_269"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/9290/MD_1248345662726344245619290.json | null | {"kinetic-energy": 2.050238, "temperature": 251.77, "hash": "12483456627263442456192901493570609404484999259826550783366813988080108447587473478635782705806847957045609060323844083828960162073356523580446024874135394", "id": "MD_1248345662726344245619290"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1007354550364853606570231 | 10073545503648536065702315785694570286733783823727400763682221735445130309076672189292614806377336523503075417602156822380661507385545671236743557618058383 | 2025-04-16T21:22:14 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 305.647022 | [
[
-0.010993,
-1.099703,
-0.192632
],
[
0.082972,
-0.157008,
-0.011533
],
[
0.34657,
-0.066875,
0.537701
],
[
-0.515053,
0.576232,
-0.189133
],
[
0.536709,
-0.074653,
-0.166143
],
[
0.512361,
-1.091405,
-0.027541
],
[
... | [] | null | null | null | null | null | null | 1.365391 | 0.625714 | null | CO_6348702917108523084597405 | 6348702917108523084597405541002211777308512590070453836943542595542862247449862280519804790708792745179067251605699070171112034628189618702091188151055102 | 2605395524438584176819488978833272640436609344698465060913317161910174644887744260840231800873455890762185689890900794406230562630376976720527049857941062 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
1.64461168,
1.81380575,
4.10265784
],
[
4.56297791,
-5.09502762,
5.53829734
],
[
-6.04989992,
-3.00588585,
2.75888678
],
[
2.13705104,
-4.70227861,
3.40576844
],
[
4.01499306,
-0.44195909,
7.75345256
],
[
4.30045694,
4.3142537... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_517"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/1266/MD_1137770894854761376781266.json | null | {"kinetic-energy": 7.097461, "temperature": 871.56, "hash": "11377708948547613767812669611408585654078887776097909813291044289173555024601025639975554463314401540480943334625653358006776622002925388021893973005433615", "id": "MD_1137770894854761376781266"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1007275602028722697158380 | 10072756020287226971583806706081641918259585544143854283461380363965829049747830725894919134783447709887478189983527216769951104066520587272000764521173152 | 2025-04-16T17:06:23 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 440.765775 | [
[
0.398102,
-0.095644,
0.465296
],
[
0.172073,
0.327339,
0.84669
],
[
-0.206382,
0.27005,
0.296485
],
[
-0.618277,
0.171786,
0.120031
],
[
-0.085177,
0.538338,
-0.105035
],
[
-1.384578,
0.6834,
0.700364
],
[
-0.22959... | [] | null | null | null | null | null | null | 1.695465 | 0.61481 | null | CO_9639010644292209472482615 | 9639010644292209472482615372126937697993304071964790275097726989959064895469702362825067976789387921172955363753317036756318396178468724850729918689039834 | 7974675202872485927411288519353134539783549231017122377941696997257821636662055013915778627023877272202994705980487774106867848533328566769700870250956867 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
2.94419789,
2.18524595,
4.20822656
],
[
5.36620017,
-5.08489404,
4.74567452
],
[
-5.30158638,
7.17354572,
5.91820992
],
[
2.18453553,
-5.15338399,
3.93969066
],
[
3.79151408,
0.43412608,
7.4947432
],
[
-3.18333675,
-1.17011378... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_524"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/9021/MD_1792742304475090031329021.json | null | {"kinetic-energy": 3.693936, "temperature": 453.61, "hash": "1792742304475090031329021204835926948544903309586231324693674726940138551384334577691476943427456355193869531942380928588219645378622848402787230101893316", "id": "MD_1792742304475090031329021"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4988591311789076418728394 | 4988591311789076418728394520374856491547766639797005594671204201705592684447331194953496524652260531906299469036225341534022253049912485389943514402826418 | 2025-04-16T15:40:09 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.81632 | [
[
-0.724887,
0.210805,
-0.446081
],
[
1.249341,
0.438542,
-1.051488
],
[
0.338659,
0.071132,
-0.922626
],
[
0.968891,
0.030212,
-1.409397
],
[
-1.210297,
0.545178,
1.009177
],
[
0.033494,
-0.703239,
-0.159902
],
[
0.... | [] | null | null | null | null | null | null | 3.333008 | 1.369936 | null | CO_8620320188872501526543442 | 8620320188872501526543442112024714305227675233537032997608652495273590337962082891040226146774641086010066918887216108613237216667939415366313974410191421 | 4549690755906801427786374341629506384320664281688636262344304343994505923560535493633767236799176834264618630139156863672977069456403999503866862995397576 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
7.7650661,
0.80473821,
10.78788141
],
[
10.67393392,
5.73339884,
9.86147435
],
[
6.78310534,
1.26449028,
4.13795765
],
[
7.87052417,
8.0873122,
10.16029557
],
[
10.63346526,
0.47769675,
6.19337445
],
[
5.94900867,
6.99718157,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_994"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/6867/MD_8992750171888378464996867.json | null | {"kinetic-energy": 16.124061, "temperature": 1980.01, "hash": "8992750171888378464996867769910311021820918966682333970958508175666888809900828210886482006238222126759335347340500817522103603624714555822918832735840167", "id": "MD_8992750171888378464996867"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4976901446318141877366978 | 4976901446318141877366978909128114947103640947289610329993325886706860282048929157801733352670757659804530105269982464144366134470616562215445522725927569 | 2025-04-16T21:38:17 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -172.43402 | [
[
0.03547,
-0.02007,
0.037878
],
[
-0.017063,
0.071008,
-0.039757
],
[
-0.030746,
-0.005196,
0.040146
],
[
0.030823,
-0.058183,
-0.027743
],
[
-0.008639,
-0.053673,
0.008468
],
[
0.079315,
-0.018629,
0.083729
],
[
-0... | [] | null | null | null | null | null | null | 0.293219 | 0.114917 | null | CO_1091297834036560089229661 | 10912978340365600892296617170124282205987142733780491021045906131945511695811564755408987154513575412014722542392435764163505976800485103873559127437599139 | 2676361922480472579586560349353011664648982394119200584299589724719838697016312794922520758675337167291262520909427451650370214416011407760891319235374449 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.48913215,
0.80587372,
10.84297912
],
[
1.45974798,
2.9124701,
0.38327251
],
[
3.73135247,
3.30406181,
10.75459915
],
[
5.01715107,
10.71674801,
2.99912898
],
[
2.08779295,
10.25376265,
2.86178149
],
[
2.97297252,
1.16116083,... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_63"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/8488/MD_2253202888170521825698488.json | null | {"kinetic-energy": 0.134547, "temperature": 16.52, "hash": "2253202888170521825698488532836048897133041159977104932214638004958722128986825004520924368566170485194570236738091280137744592183862097652343750276077322", "id": "MD_2253202888170521825698488"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4444188790733321915213850 | 4444188790733321915213850513543385691345477505461813507230779193997185883617042524636999579018241994491263558487808361768008537020910056352784576461033184 | 2025-04-16T17:32:46 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.817254 | [
[
-0.885411,
2.089989,
0.344568
],
[
-0.139811,
-0.501473,
0.002376
],
[
0.649273,
-0.756458,
0.334349
],
[
-0.42235,
4.938015,
-0.68078
],
[
0.61038,
-0.116605,
0.397966
],
[
-0.05651,
-0.040314,
-0.13287
],
[
0.972... | [] | null | null | null | null | null | null | 5.002583 | 1.504847 | null | CO_4712559636966475035139168 | 4712559636966475035139168631302323211285608003181454864399572014033863315846823786481003467817606906135995492552911679759528236194028811049443204217003025 | 11199183082756946658518008995579453855915492730586441012550019643545566592017901289764294728694533185399504017335430923600266410268519653383890547605550302 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
3.92823415,
4.96968195,
3.74677966
],
[
9.84167662,
0.87942543,
0.62236631
],
[
7.14892045,
4.82146279,
2.17080817
],
[
4.46081659,
3.64019042,
5.59937251
],
[
5.09671598,
8.45151278,
2.60109533
],
[
2.52090423,
2.22042101,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_772"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/2744/MD_8072560419051048142132744.json | null | {"kinetic-energy": 17.544192, "temperature": 2154.4, "hash": "8072560419051048142132744833845959977495707055346158054534799466511041103397583836360455250248982736448272798234091976803238514607081822295353047847282220", "id": "MD_8072560419051048142132744"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4465262785900468728636247 | 4465262785900468728636247917636179030335120346892606412853137392285536732753829221682110114729826594063871924515429437542927769102647695068028651823667843 | 2025-04-16T21:57:13 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.820473 | [
[
0.065336,
-0.73138,
-0.250287
],
[
0.675474,
-0.218257,
0.135869
],
[
0.134895,
0.339779,
0.466401
],
[
0.02639,
-0.222282,
0.267673
],
[
1.347727,
-2.120253,
-0.950046
],
[
-0.569175,
0.684359,
0.540213
],
[
0.236... | [] | null | null | null | null | null | null | 3.29411 | 1.209753 | null | CO_1211702282797718144393127 | 12117022827977181443931273848434222276801588270737036980095982332421111183544804521066120640319172456903894403638113377276397008343406905282859649531440626 | 4931688428270110086100903876962739714679522691800879741676585551318026621245345599928948430732095654928086223339292448862660517783492713792727884681155205 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
8.15881316,
0.54773579,
1.56784932
],
[
1.26051044,
2.2683296,
10.15588669
],
[
6.14112878,
10.0176736,
1.3436294
],
[
8.70834597,
7.96749967,
10.16749589
],
[
0.25389273,
3.06939232,
6.67981848
],
[
4.92907534,
6.50424967,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_977"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/0805/MD_5582692710912196603630805.json | null | {"kinetic-energy": 16.533651, "temperature": 2030.31, "hash": "5582692710912196603630805426633057235405481945237327246287846152418738165838884103649505457823436928955366331150971930463540986881597008950801125295906784", "id": "MD_5582692710912196603630805"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4461228964922185365470884 | 4461228964922185365470884211296407150615985535892019067647505033258048701766269775496654403151917571487184962097722617421251864578398291442422551985245726 | 2025-04-16T20:11:35 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.825089 | [
[
-1.196559,
0.381707,
-0.144954
],
[
0.186575,
-0.211658,
0.027054
],
[
0.062983,
-0.160223,
-0.11046
],
[
-0.064179,
0.568835,
-0.805104
],
[
0.358298,
-0.340794,
0.472024
],
[
-2.358962,
-0.392798,
2.243847
],
[
0... | [] | null | null | null | null | null | null | 5.212411 | 1.305193 | null | CO_5652290765216523958694345 | 5652290765216523958694345929860327254004428780316547795679669602845077253585748097494882210134900434209440128292372830359731549993886769037814596822659218 | 7507463683154728761882269871901054607201805538366326782114056915248062154128633449505147965658594295003025782215778578749930769153476847441365750902517069 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.4169509,
2.55105888,
7.57720477
],
[
2.13342095,
5.44471469,
5.54263844
],
[
1.74249377,
2.81744291,
3.17696034
],
[
6.61327135,
8.24852959,
9.88094644
],
[
1.28697484,
7.58539938,
6.46785285
],
[
5.63487659,
6.92101505,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_1047"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/3225/MD_5862488313887560840003225.json | null | {"kinetic-energy": 17.012923, "temperature": 2089.16, "hash": "5862488313887560840003225285773309978419423002703536876674112085806587126906565708444678732095309248259611806298249005408263509616816446650516077711869928", "id": "MD_5862488313887560840003225"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4473981431782516477347079 | 4473981431782516477347079583456792471252239543416818131527453145214195577428925754294909629284391543019861963478472874999871437304535408741861685925585742 | 2025-04-16T18:32:26 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 584.277992 | [
[
-0.155093,
-0.583346,
0.729349
],
[
0.414437,
-0.100144,
0.374616
],
[
-0.119819,
0.375688,
-0.568325
],
[
0.099772,
-0.117282,
0.268514
],
[
0.275206,
0.112794,
-0.327467
],
[
0.150511,
-0.061453,
-0.851466
],
[
-... | [] | null | null | null | null | null | null | 1.53523 | 0.638479 | null | CO_1082460522317118309880581 | 10824605223171183098805814565881098109907112065409336899739984294984571565793772531581594828936115155277791511657701567116632897034372859637629535942736109 | 1492615416084016559030136638595875184152999305722679858705210581239055032655007188306004777805884778799678415803941971169723298655943291775293428713319184 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
10.24648609,
0.68381634,
0.01840707
],
[
0.62819508,
2.26597993,
1.2943383
],
[
2.13935595,
0.65658574,
2.71366204
],
[
6.55725688,
4.03883517,
2.12190723
],
[
3.33214823,
9.4375205,
3.0230105
],
[
6.0751645,
1.18469662,
4... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_254"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/6559/MD_2882825562749838131996559.json | null | {"kinetic-energy": 6.803296, "temperature": 835.43, "hash": "2882825562749838131996559464747739798896912544165231401821308468670636792421530342924890933455523880502634569723042803342893869245217233382837043183298398", "id": "MD_2882825562749838131996559"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4489799839472371636240068 | 4489799839472371636240068097941452083507562657486706974181191024429653185513221781818095286259880470608808569330764419766642018226292246217347007047965510 | 2025-04-16T16:05:18 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 559.832293 | [
[
0.793338,
0.213227,
0.366862
],
[
0.182976,
0.31489,
0.159204
],
[
0.193597,
-0.072802,
0.256561
],
[
-0.060726,
-0.353292,
-0.092184
],
[
0.524859,
0.168657,
0.276238
],
[
-0.024153,
-0.537071,
0.082818
],
[
-0.32... | [] | null | null | null | null | null | null | 2.061762 | 0.628694 | null | CO_6476475653286738197453771 | 6476475653286738197453771148834052765166426748287111062744507330278357389374827962293376225819417375805648544616382406559943276294899210647749687814814717 | 9741957012061396139317244549458487709095812181971896118818202127905272171727170403083078278100205920127805117318524570028874969299286434216983388055655068 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
9.34019274,
0.20399249,
0.05271741
],
[
10.68236696,
2.19715341,
0.39278122
],
[
0.79987627,
1.33494284,
2.53273773
],
[
5.79656984,
3.87320324,
1.67084585
],
[
1.93584921,
9.93257168,
3.45425004
],
[
5.10301203,
1.93517164,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_260"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/1513/MD_1115354642855228903011513.json | null | {"kinetic-energy": 3.889885, "temperature": 477.67, "hash": "1115354642855228903011513750641502795297816757271596023286163726439129673044957634884822363838355640516152499136985509948722522800325910018143271992554087", "id": "MD_1115354642855228903011513"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1013536266304952977278172 | 1013536266304952977278172343601968229343104950388338796192312705895080477946770748299117669521186209714708637967479726790652038002871869262178159639236624 | 2025-04-16T18:08:14 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.803818 | [
[
0.158195,
-1.132379,
-0.093462
],
[
-0.346574,
0.494616,
0.327203
],
[
0.214969,
0.392928,
0.113629
],
[
1.760808,
0.492274,
0.791579
],
[
-2.623525,
-0.502563,
-1.296788
],
[
1.740471,
-0.542299,
1.49941
],
[
-0.0... | [] | null | null | null | null | null | null | 4.054314 | 1.468948 | null | CO_1206861624690092380730541 | 12068616246900923807305419876579301910277900277853041596575636344235509756519969205445333005768405054785222420036329176321838871634276369009873931617635364 | 1183056819653354725410933147832239360976400890669951163995228945222237399243960810724252554791243982150248258896859708079580650007880476235459298526829825 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
8.82665183,
1.60973113,
0.22760593
],
[
2.79361842,
0.67562694,
8.54897447
],
[
5.39312388,
9.65004498,
1.8515539
],
[
7.97499315,
8.45545645,
0.15579464
],
[
3.5888376,
3.27782998,
8.35880898
],
[
6.72379285,
7.54999904,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_957"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/8938/MD_1907116148809108856208938.json | null | {"kinetic-energy": 13.991772, "temperature": 1718.17, "hash": "1907116148809108856208938149375253284511333225379213375002147297732912492089379339237716019275783598859552599582842096441202576310228818671332149660610086", "id": "MD_1907116148809108856208938"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1014735341014597899419191 | 10147353410145978994191919640369809581402681623549263263546800709488140286945250489908191872669572172649613280144443839766990295085145688377784294637804634 | 2025-04-16T18:41:17 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.807522 | [
[
-0.15746,
-0.206203,
0.507288
],
[
-0.255393,
-1.62743,
0.688813
],
[
-0.427093,
0.141857,
0.528152
],
[
0.260147,
-0.955642,
0.585726
],
[
-0.124085,
-0.604309,
-0.049942
],
[
0.451228,
-1.362404,
0.719394
],
[
1.... | [] | null | null | null | null | null | null | 7.09568 | 1.321884 | null | CO_8816907586646694640780573 | 8816907586646694640780573396575408622470266390533388597412851679413439278044623139344907774232825778000313408483246836515812015709605382260736526222384070 | 7529540098598640914844158526551339648762266001177122269143109016863927358019279572865370400340339910117347435532827405763140372630917859235022550203664449 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.7367044,
2.50520266,
10.49542032
],
[
3.3615269,
2.88334668,
10.59864451
],
[
3.48585802,
4.26031254,
1.61814788
],
[
4.63520437,
5.27941091,
4.13750036
],
[
3.1996604,
10.05926257,
3.17363939
],
[
4.38653647,
1.61917292,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_708"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/7052/MD_5905555729483778058127052.json | null | {"temperature": 2104.45, "hash": "5905555729483778058127052881540990202257911158607293851200041135307615660499577175108211368561480510764445227173823358892224313073348830530844733229236842", "id": "MD_5905555729483778058127052"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_1050437518064468111168627 | 10504375180644681111686274501744918860126569753323868354749214134443770772946803635631407159649129256239642221013955199687292787490926016625458539735981467 | 2025-04-16T21:22:14 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 364.507429 | [
[
0.279955,
-0.710766,
0.126677
],
[
-0.366572,
-0.200052,
-0.231203
],
[
0.28111,
-0.467643,
0.493117
],
[
0.158673,
-0.23731,
0.008898
],
[
0.283134,
-0.26815,
0.348107
],
[
0.335168,
0.37022,
0.031683
],
[
0.83809... | [] | null | null | null | null | null | null | 2.22917 | 0.764385 | null | CO_8141254862642438727938762 | 8141254862642438727938762627842658335536877031535016879952917455889536243442476535501594873606280196727315136727388471502245532504373314551321849327350067 | 11916086883738776718683622981635359993063644717959501489897551344586886462670784911167807608906556739422870642704130543915546706667885272002313870032564443 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
0.69354721,
0.04599403,
4.27408881
],
[
2.86118739,
-5.24954694,
6.67790784
],
[
1.34758173,
-6.11161266,
4.82621477
],
[
-0.61262492,
-3.51882095,
2.66869102
],
[
3.66644628,
-1.29306613,
7.68350849
],
[
4.2133612,
3.66603681... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_499"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/8030/MD_3485416872154637225828030.json | null | {"kinetic-energy": 5.167278, "temperature": 634.53, "hash": "3485416872154637225828030216553291352459186523430801011878409451264625323573061101492536173833557425565787132130959841113453385478097506582207900274409618", "id": "MD_3485416872154637225828030"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4493803703061672001604235 | 449380370306167200160423536316611311308281828408457091726829166567215856854591964059046319868264758419253124872063031655960923964942139658101084418374708 | 2025-04-16T15:44:40 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.839168 | [
[
1.231434,
0.742366,
0.815108
],
[
-0.329658,
3.366163,
-0.047208
],
[
-0.153841,
0.763684,
-1.308743
],
[
-0.004871,
-0.163719,
-0.165146
],
[
0.186691,
-0.434599,
0.223866
],
[
-1.342772,
-0.156936,
-1.684781
],
[
... | [] | null | null | null | null | null | null | 4.193086 | 1.524481 | null | CO_8180155998393163499152406 | 8180155998393163499152406481048755708144313576953847134988142335994108245926711162009669201670160086003349217010054367945401336488443769199598017528650982 | 7100035565673076140871525278388703248013543455355366413975192939104926023315527591532280265866009826635564350288569282683062604279942363284051560308573596 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
9.84297799,
5.95955155,
1.99799603
],
[
9.42216261,
5.85392327,
5.82283503
],
[
8.51459547,
4.29162606,
1.24145502
],
[
7.45797889,
0.42132177,
5.3140155
],
[
6.34463519,
4.45058676,
6.3947039
],
[
2.05679487,
9.08593515,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_814"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/1472/MD_8693304532435709715951472.json | null | {"kinetic-energy": 20.7431, "temperature": 2547.22, "hash": "8693304532435709715951472689319815956062479234919543351180937243213440822448573004729694735895330728883507213229774424343242766058934546904679095728651407", "id": "MD_8693304532435709715951472"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4494598303407115340480601 | 4494598303407115340480601914780302071006017637730928810173983562332681014271924776225882946252500091697945116256370811952564970497244994279515818015082628 | 2025-04-16T17:54:01 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.807051 | [
[
0.888867,
0.565315,
-0.096101
],
[
0.219455,
0.232701,
0.0765
],
[
0.144067,
0.294376,
0.002893
],
[
-0.356112,
1.018754,
0.885401
],
[
-0.009296,
-1.157197,
0.554123
],
[
1.027773,
-2.680377,
-1.391485
],
[
-0.038... | [] | null | null | null | null | null | null | 4.564181 | 1.316208 | null | CO_5682514588998144701506493 | 5682514588998144701506493377571722664469959119293882872782480578574398112717402131251589639142824793482505993703247991557371239570698994503289745353235638 | 7287034061540056454338820717611956073245728748183114840458195582127477717723862045783992021829825223905134545409977528876450363346665641740981411890383824 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
8.88347171,
7.13696595,
2.69473294
],
[
8.06350693,
6.89316282,
5.20830586
],
[
7.46236616,
6.02137924,
0.96380373
],
[
0.38731763,
0.07813276,
5.78363972
],
[
6.4266686,
4.08973059,
5.717409
],
[
2.30001525,
9.79873175,
9... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_833"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/1158/MD_9626332782386931581881158.json | null | {"kinetic-energy": 15.902056, "temperature": 1952.75, "hash": "9626332782386931581881158402784734364828641357766291762095805298440834252335513526486559776101725971069531815829484100866728011283641411311242242892897334", "id": "MD_9626332782386931581881158"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4492612650910812340054491 | 4492612650910812340054491542567622864134020060162956953622590292112333479029393436090592661210217629392254605569407938669178821690625607808666840621555904 | 2025-04-16T22:03:29 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | 200.928615 | [
[
-0.493709,
-0.047033,
0.654856
],
[
0.539267,
-0.564529,
-1.096951
],
[
0.152022,
-0.073379,
-0.247821
],
[
-0.47786,
0.045534,
0.585342
],
[
-0.217464,
0.23285,
-0.108671
],
[
-0.112818,
-0.076575,
0.222153
],
[
0... | [] | null | null | null | null | null | null | 1.596929 | 0.642795 | null | CO_3102887978894400320695143 | 3102887978894400320695143829948234899919980490783779756652541830228558225830781892922045489542968464356685382579353923056170658146983238435608942693349846 | 5919414713529818379877618889802824602596786334018750632167078231216604729225535195982240901673528403324180563599045504121140862645097694844840496357852552 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
2.19315468,
3.92149906,
7.92781134
],
[
7.8117387,
1.98807338,
2.90251279
],
[
6.64231134,
3.56011967,
1.33234834
],
[
6.42100146,
2.32646998,
4.73617828
],
[
2.07820897,
9.93669739,
3.14604709
],
[
3.4777793,
3.54008113,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_110"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/4471/MD_1187845986335382295134471.json | null | {"kinetic-energy": 5.890849, "temperature": 723.39, "hash": "11878459863353822951344711210003984632479891723770164913635832059374717915624545689371400794879209952157497446414983563798446922517486039596783351042592353", "id": "MD_1187845986335382295134471"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4500811152289374336350135 | 4500811152289374336350135696250560703814700195294275316279619078258436480340187609962861854685134755455474131554060360034365494001031445546014318183667718 | 2025-04-16T21:22:14 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -364.829933 | [
[
-0.930368,
-0.681071,
0.290079
],
[
2.380838,
-0.227002,
1.011437
],
[
0.562622,
-0.143325,
0.624951
],
[
0.013332,
0.025609,
-0.317457
],
[
-0.322406,
0.707005,
-0.060493
],
[
0.583601,
0.026468,
-0.367819
],
[
-0... | [] | null | null | null | null | null | null | 4.122354 | 1.401076 | null | CO_4938775074999787652292541 | 4938775074999787652292541372454075682248629156765903213420874990278720176593093048440879666580750674047331237761901266657722358392383302277701798741017579 | 12098693279483683260864059135097738011941251434757350344626103628541235840609963531403243573644043225317447641289101047277923802214844114536513452470820183 | [
[
10.862,
0,
0
],
[
0,
10.862,
0
],
[
0,
0,
10.862
]
] | [
[
0.28464479,
1.10371574,
10.42597792
],
[
1.98278435,
1.18493221,
0.90254389
],
[
2.21283466,
3.56050408,
0.18045812
],
[
3.67560695,
4.55746449,
1.98131016
],
[
3.2006509,
10.42341091,
2.46004433
],
[
3.57719213,
1.37782417,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_690"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/9091/MD_3912117522673103844999091.json | null | {"temperature": 2333.77, "hash": "391211752267310384499909172077327220986742705053674158380393973402720888459089870186853428661116176092669481435104867746583019159197301217053262489044091", "id": "MD_3912117522673103844999091"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
PO_4486607999454952889872906 | 448660799945495288987290667735050622728417069678753547970204737120398693537207462670024778868957568680839393623122732465032683468902302418455435090674334 | 2025-04-16T20:04:51 | DS_paehju6qhaym_0 | 1 | VASP | DFT-PBE | -176.116884 | [
[
0.102169,
0.042889,
0.061369
],
[
0.139722,
0.027997,
0.203274
],
[
-0.2547,
-0.046859,
-0.058653
],
[
-0.164268,
0.121131,
0.141265
],
[
-0.005944,
-0.148062,
0.124046
],
[
0.135333,
0.077987,
0.130356
],
[
-0.091... | [] | null | null | null | null | null | null | 0.590396 | 0.250819 | null | CO_3935965619082332880247607 | 3935965619082332880247607652601681104378757864565305937653615899971678728214837280248431782117285711727445977201253173125642554546375239215553419013408981 | 6994858138198352841634887592070955235815473928816584954986705434501748047322203074773955477035763922728844006794999523667606808385266562706819775858338678 | [
[
0,
10.752386,
3.715755
],
[
-9.311839,
-5.376193,
3.715755
],
[
9.31184,
-5.376193,
3.715755
]
] | [
[
1.09057689,
-0.61079068,
3.31071214
],
[
2.91806204,
-3.89007127,
6.92103482
],
[
1.9206093,
-5.65180644,
5.71984534
],
[
0.00280282,
6.56586398,
5.88387586
],
[
1.98476883,
-0.7059943,
8.67360838
],
[
3.61583844,
4.03099623,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Si_md_495"
] | null | data/MD/1661/MD_5577206721215149207031661.json | data/MD/6664/MD_1113551869556382060236664.json | null | {"kinetic-energy": 0.650283, "temperature": 79.85, "hash": "11135518695563820602366642266727536605721697422900013712267274238791971317600952221824054922680025115483530419876580618959403789387613402758675829415854056", "id": "MD_1113551869556382060236664"} | {"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"} |
End of preview. Expand in Data Studio
Cite this dataset
Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5ad
Cite this dataset
Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5adThis 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_paehju6qhaym_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Si JCP 2017
Description
A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K for solid phases; up to 2500 K for the L phase. All relaxations performed at zero pressure. Additional configurations prepared by random distortion of crystal structures. VASP was used with a PAW pseudopotential and PBE exchange correlation. k-point mesh was optimized for energy convergence of 0.5 meV/atom and stress convergence of 0.1 kbar. The plane wave energy cutoff was set to 300 eV. To reduce the correlation between data points MD, data were thinned by using one of every 100 consecutive structures from the MD simulations at 300 K and one of every 20 structures from higher temperature MD simulations.
Dataset authors
Ekin D. Cubuk, Brad D. Malone, Berk Onat, Amos Waterland, Efthimios Kaxiras
Publication
https://doi.org/10.1063/1.4990503
Original data link
https://doi.org/10.1063/1.4990503
License
CC-BY-4.0
Number of unique molecular configurations
1110
Number of atoms
71040
Elements included
Si
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
- 5