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_9363863178470973216495814 | 9363863178470973216495814396677671824582592812872014357826075815926699012407378291177041051834882496016622028701113499927964465663546086647668143361339595 | 2025-04-16T18:09:42 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.214761 | [] | [
[
0.00576135731864001,
0.00020479277736318844,
0.000031271521097956593
],
[
0.00020479277736318844,
-0.00012447635136531883,
-0.00013153019290393578
],
[
0.000031271521097956593,
-0.00013153019290393578,
0.0029488962943678976
]
] | true | null | null | null | null | null | null | null | null | CO_3716229478517899813163123 | 3716229478517899813163123944813177870571253709072312481778856002839158674522209298530334461816795504670853400476212667528410335087732939593401568053395327 | 1175682626238715462644994883574576064891497250255192122652418155596562922806321176012047029226612184590989187849245957521229029145043957574761107041547008 | [
[
2.58734666,
0.02224294,
0.01361029
],
[
-1.2863802,
2.35573008,
0.01129056
],
[
-0.13291558,
0.02648474,
4.63774359
]
] | [
[
0.04967036,
-0.0138267,
0.06476774
],
[
0.15230158,
1.52521942,
2.30292125
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9367731084446666663802044 | 9367731084446666663802044030336016351142531453956272344279766309184793122893055659420816731618244292821579577947108828982033914413408869703134423679440561 | 2025-04-16T21:51:00 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,057.852427 | [] | [
[
-0.29609704469606,
0.7594483586912169,
0.5718990987663275
],
[
0.7594483586912169,
-0.5058905425765653,
0.46947959209666684
],
[
0.5718990987663275,
0.46947959209666684,
-0.42168447088102706
]
] | true | null | null | null | null | null | null | null | null | CO_7426683174303076234939115 | 7426683174303076234939115947850715164431903357390149066306973950786074685066724128913027940337900321825127104419803825980064543134106201286829775174790595 | 12436156547416661317467015593124739416979406990098207994869180126389819213413517696810741884351158517130785620444682221210473663302276869758598014404044930 | [
[
16.519644,
-0.569668,
-0.25275
],
[
-0.15005,
16.633073,
-0.080005
],
[
-0.318492,
-0.350886,
16.536724
]
] | [
[
11.93622841,
14.37698343,
14.75491167
],
[
1.24011946,
1.28051636,
1.13358089
],
[
2.82250331,
2.61596245,
0.0108123
],
[
4.11682329,
3.95048269,
1.44924226
],
[
2.61552336,
-0.18606561,
2.42953563
],
[
3.93023585,
1.03981849,... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/5871/MD_1820058213079070133985871.json | null | {"castep-file-name": "vac215_md_rattlice.056.castep", "castep-run-time": 8016.32, "hash": "1820058213079070133985871686371928759575186304495650663095106441832505842129906410710322218639887776623189176280013620658175735975626224971563619295315758", "id": "MD_1820058213079070133985871"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_9380814547419165785239911 | 9380814547419165785239911298856093148607139031832973557218665534190940954829465288639446082984571243899885697395404750984978828696177126833011157504082140 | 2025-04-16T18:24:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.211053 | [] | [
[
0.0051610769952885336,
0.0006750979173943517,
-0.0005971066407911474
],
[
0.0006750979173943517,
0.006755036279705523,
-0.00015946369250627876
],
[
-0.0005971066407911474,
-0.00015946369250627876,
0.002610250171989028
]
] | true | null | null | null | null | null | null | null | null | CO_4450750685415399081020454 | 4450750685415399081020454598043882239717602270684181672352355048562915159924242147546675086515152143765696137682242096041287781008410091863550556790590890 | 844596244825503096562695025833312484524600068147421928465890527317093619778429429063084466299411356038986862425458001835125858876766199395220018498077898 | [
[
2.62117474,
0.0202881,
0.01173533
],
[
-1.34679836,
2.25169099,
0.01566109
],
[
-0.02203799,
-0.04760554,
4.73269767
]
] | [
[
0.04966974,
-0.01382518,
0.06477074
],
[
0.15230108,
1.52521869,
2.30292315
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9383380959080493755796694 | 9383380959080493755796694333776526055469968391439387117304895604225745076115171059211491738214260977093035545168307020690136622281059571554512819979078294 | 2025-04-16T21:23:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PBE | -15,616.110889 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6845899995200037613064215 | 684589999520003761306421547924237252805887374672487602262082939015565741245543935279765435623061334268246275561758917929520334907695377307449404422183072 | 1603248446594928005893521248212888433810697300835162604057801910437702540286287198604156908686576068464355586708135226921499463264508924146680890459004994 | [
[
13.325224,
0,
0
],
[
0,
15,
0
],
[
0,
0,
15.386644
]
] | [
[
1.01520884,
3.346245,
2.0151426
],
[
-2.04772715,
3.44817,
-0.14140326
],
[
-1.26388417,
2.52636,
2.14952955
],
[
-1.60249144,
0.325185,
1.89718859
],
[
1.88237444,
2.10132,
0.28391436
],
[
1.71888727,
-0.4047,
-0.26460412... | [
true,
true,
true
] | Si96 | 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,
... | 96 | 1 | 3 | [
1,
1,
1
] | [
"surface_111_pandey"
] | null | data/MD/3792/MD_6584739004465460505283792.json | data/MD/6409/MD_5924538355634761981466409.json | null | {"castep-file-name": "pandey.castep", "virial": [[-18.15836521, -6.24514364, -10.36817961], [-6.24514364, 8.30267862, 8.22426617], [-10.36817961, 8.22426617, -6.23283951]], "hash": "592453835563476198146640985844309286790214615353445184962173237880578514201733977097238459159664172045769953529102342342943272463975178874... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupa... |
PO_9387481194822905883455187 | 9387481194822905883455187258107030659767243964279509812220798383670196638698454415710627025862004642214436912035465002724493688831987541806034523450055471 | 2025-04-16T21:57:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,062.923386 | [] | [
[
0.5313305893047768,
-0.07535566724205192,
0.11469383213708668
],
[
-0.07535566724205192,
0.38469021598395803,
-0.021948983616076494
],
[
0.11469383213708668,
-0.021948983616076494,
0.3352594181107152
]
] | true | null | null | null | null | null | null | null | null | CO_2306645504300693420633154 | 2306645504300693420633154129826712283729212555868568029630500598287256925368742628240861081186540690687751845089816078514658961544939528011333161481294337 | 10382133551436056202057619026382893393886908599823874862534927847219602736081079767209560047040827540163204332651938626211687881014540736928125500288062076 | [
[
16.115807,
0.40638,
-0.222324
],
[
-0.397825,
16.241686,
0.189274
],
[
0.106528,
-0.1909,
16.28737
]
] | [
[
11.94128008,
15.24440706,
14.72139075
],
[
1.32071985,
1.51295417,
1.1394064
],
[
2.82096796,
2.87929788,
0.07789577
],
[
4.08769793,
4.2516979,
1.55811206
],
[
2.56107521,
0.18393878,
2.54083212
],
[
3.8196483,
1.39759107,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/3620/MD_2715591928710960707353620.json | null | {"castep-file-name": "vac215_md_rattlice.076.castep", "castep-run-time": 7474.47, "hash": "2715591928710960707353620692382248404527912801245256374316565017816187484738363731652556627263572227980754577764902449114126452918345025136171077539334553", "id": "MD_2715591928710960707353620"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_9388837273433326888885107 | 938883727343332688888510707814464391126011806317570621534216141104578516362329005090558307389382628171020101454468840191141253723930200204527801649803330 | 2025-04-16T18:16:41 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -324.375799 | [] | [
[
0.03955880967003061,
-0.001219085320958392,
-0.0013610047554627257
],
[
-0.001219085320958392,
0.022670534277215687,
0.0019427009229767934
],
[
-0.0013610047554627257,
0.0019427009229767934,
0.08028453188623634
]
] | true | null | null | null | null | null | null | null | null | CO_1484108201130334045637402 | 1484108201130334045637402361170917188981174378324299846234020006933403738869187454960156359786053930678810988097292839158567920858218732224306825408043506 | 11562570706594969100979592007816075868894174757210929562587054338472499001830964392224175179801082812690641760847809866097201265725090782618460347036813763 | [
[
2.255819,
-2.444194,
-0.889081
],
[
-2.454506,
2.461636,
-1.288575
],
[
2.367359,
2.357047,
1.256566
]
] | [
[
1.2122931,
-0.07989057,
0.89803963
],
[
-1.2122931,
0.07989057,
-0.89803963
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9385553970743988533903990 | 9385553970743988533903990307680149094640166100644404855397898828602827184586209498642290152306941602541175890884380326403651025497104498259389196666238204 | 2025-04-16T17:52:40 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,059.851483 | [] | [
[
-0.10588669856840793,
0.39993889130653326,
0.43890356566860717
],
[
0.39993889130653326,
0.43750542137482673,
-0.24945920737529712
],
[
0.43890356566860717,
-0.24945920737529712,
0.47631256547667633
]
] | true | null | null | null | null | null | null | null | null | CO_1794523018332171746089978 | 179452301833217174608997823049716173400851558217463814842265891726761888944841207259102118855489306961367896773263440485888981680116389862450509288828415 | 8556861649424306142234497102629895080243637520362033317438537634400536396602731080365974479436366929513893163861715979524554534434343680532308584671323575 | [
[
16.631936,
-0.316198,
-0.598612
],
[
-0.077033,
16.06356,
-0.074699
],
[
0.176813,
0.322389,
16.112643
]
] | [
[
12.6820267,
14.71232828,
14.41301123
],
[
1.11525959,
0.77448352,
1.0228497
],
[
2.53271641,
2.3842765,
-0.30321946
],
[
3.99305149,
3.68369144,
1.17665739
],
[
2.58645783,
-0.06338131,
2.60269276
],
[
4.04587363,
1.27435415,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/1970/MD_6700927659965407579921970.json | null | {"castep-file-name": "vac215_md_rattlice.039.castep", "castep-run-time": 7401.6, "hash": "6700927659965407579921970926388376667601465473444261153620057232129454340446356028337128494093135470168933532214091932458322896443311069866662613790715247", "id": "MD_6700927659965407579921970"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2862502701118332680894640 | 2862502701118332680894640175051851785431329804548879418744400934080383723697587026700938574081961044662040793904539694527431913551914309464071953332462196 | 2025-04-17T17:56:16 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,063.88601 | [] | [
[
0.3796166177336346,
0.10914810535225605,
0.3449968150352878
],
[
0.10914810535225605,
0.267439910579926,
-0.10366593560519391
],
[
0.3449968150352878,
-0.10366593560519391,
0.04797579886143849
]
] | true | null | null | null | null | null | null | null | null | CO_8425910391914474371702402 | 8425910391914474371702402558161679410968406421382129199662050585214151499768743129953624875005121702131870023695567636784890901247412472006027152930112541 | 9691714480513021997796194090856868204446878394463208944872619554284981998233672081318031783933332584371839429208116044975941747229603367046426691684468331 | [
[
16.172289,
-0.010574,
0.094176
],
[
-0.045609,
16.2161,
-0.060016
],
[
-0.402043,
0.142323,
16.464778
]
] | [
[
11.84415021,
15.12542584,
15.01857706
],
[
1.21341763,
1.24005723,
1.45895819
],
[
2.59453468,
2.74521576,
0.16371896
],
[
4.03073489,
3.94989428,
1.35393615
],
[
2.72196672,
-0.11093527,
2.77891415
],
[
3.84417314,
1.36136542... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/9379/MD_7160077685647236557009379.json | null | {"castep-file-name": "vac215_md_rattlice.086.castep", "castep-run-time": 7464.08, "hash": "7160077685647236557009379044233082925683714577960695289109007490478153601235388406971731135955654442346041982671382955218660355430896850614303050843435677", "id": "MD_7160077685647236557009379"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_2866695685970695379735507 | 2866695685970695379735507418924336522805859222482050766386280495114808922208320870588467544954720335905131663937082899563130701407728738542621769104799805 | 2025-04-16T22:03:29 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,604.428384 | [] | [
[
0.14740509687507233,
0.0001136603777859845,
0.0012192663247230426
],
[
0.0001136603777859845,
0.11366786759693555,
-0.0014265593258118775
],
[
0.0012192663247230426,
-0.0014265593258118775,
0.1301417067837918
]
] | true | null | null | null | null | null | null | null | null | CO_5205280084476819972420227 | 5205280084476819972420227000281133037991157258920891977358767305966753994119239536173625982535789002296592584468151500444305691053643233787769738569679023 | 9524378229902547073158830221519782985366632231794553504353773224979172921362680811235094650600570117176049580277052728222843963522600878862471609041612789 | [
[
4.655308,
-4.654366,
-2.539374
],
[
-4.65531,
4.654435,
-2.539505
],
[
4.65539,
4.654445,
2.539378
]
] | [
[
1.16620252,
-0.00226514,
0.95519546
],
[
-1.21027019,
-0.01245252,
-0.95892318
],
[
3.46489941,
2.32666391,
2.32698767
],
[
1.19700322,
2.30441132,
0.20414509
],
[
-1.14682549,
2.31092385,
-0.30348996
],
[
-3.5104448,
2.296840... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2872393794740231218456126 | 2872393794740231218456126005665617507002415288883000316297278957544353328382145912358363559966897022188367085325684603317842324256438857439238787512625951 | 2025-04-16T16:07:30 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -34,886.109639 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1242371810141907263109242 | 12423718101419072631092428856200350838773303203276111178564226210365353707175456783734017855329689175995761430925967923801965825359128158430568666586939667 | 1426001345687214950029253265408474362918601220338604366572136279139132331784295450429764288907918458728158799150550723933035298717915585762674878455345880 | [
[
16.32,
0,
0
],
[
0,
16.32,
0
],
[
0,
0,
16.32
]
] | [
[
0.8900112,
0.96420192,
1.27579968
],
[
2.54569152,
2.80836192,
0.00044064
],
[
4.10999616,
3.92318112,
1.20836544
],
[
2.57800512,
-0.0017952,
2.68018464
],
[
4.27814112,
1.26142176,
3.9940752
],
[
-0.06041664,
2.55207264,
... | [
true,
true,
true
] | Si214 | 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,
... | 214 | 1 | 3 | [
1,
1,
1
] | [
"divacancy"
] | null | data/MD/3649/MD_5497704474026750075983649.json | data/MD/9021/MD_7214831011572232048359021.json | null | {"acc": [[0.00015198, 2.188e-05, -0.00031477], [-7.866e-05, -0.0007486, -9.335e-05], [-0.0002967, 0.00029933, 0.00028462], [9.628e-05, -7.079e-05, 0.00026812], [-0.00011774, -2.961e-05, -9.028e-05], [0.00014877, 3.055e-05, 0.00035357], [0.00036596, -0.00053528, 8.581e-05], [0.00025861, 1.441e-05, 0.00028918], [0.000248... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale":... |
PO_2876266383817059250152440 | 2876266383817059250152440146499806074111184450916078904169351265035070259618301721805784456894527967775590364040361914073529380412275932985576652495597979 | 2025-04-16T17:12:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,610.420417 | [] | [
[
0.06803970478958071,
0.006932806131232744,
-0.0016046536733985528
],
[
0.006932806131232744,
0.06720962383425137,
0.0024585975409085184
],
[
-0.0016046536733985528,
0.0024585975409085184,
0.06785580465262023
]
] | true | null | null | null | null | null | null | null | null | CO_1282867484695073661270088 | 12828674846950736612700883395330702199324123375396453078986996715717495016582582363999324191754936929553418786791677760620384796011964629412434563722776166 | 12599118099544674719976552072834473528438876281665391602490227778641300795061418976844664703610006758881385187625143640861036755567812008348317465057753360 | [
[
5.359626,
5.359638,
0.000305
],
[
0.00074,
5.359204,
5.359164
],
[
5.359255,
0.000677,
5.359227
]
] | [
[
-0.04079328,
0.04043079,
0.0327647
],
[
1.33587369,
1.3988777,
1.29811268
],
[
2.63723582,
0.02617107,
2.71600053
],
[
4.04687971,
1.35785275,
3.98040049
],
[
-0.01763924,
2.69779469,
2.70032129
],
[
1.31024648,
4.04644235,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/0931/MD_6120105498070563658590931.json | data/MD/1503/MD_1958781535570359752851503.json | null | {"castep-file-name": "md_sample_dia.xyz-00218/eval.castep", "castep-run-time": 747.17, "in-file": "md_sample_dia.xyz@218", "hash": "1958781535570359752851503211554495687779898849504047035670631820209443856123007376520381858898253547550222275767665484719550925927638614682964524242650034", "id": "MD_195878153557035975285... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2887164482336280562368887 | 2887164482336280562368887908070316562736581122843743482615218390431686294359875314631696879233134391284001414976654800611116894624529503826979630076523841 | 2025-04-16T17:27:47 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,273.207148 | [] | [
[
0.026047656955050232,
0.043793797693143816,
0.011475263876225949
],
[
0.043793797693143816,
0.026743542093758156,
-0.00697571744269956
],
[
0.011475263876225949,
-0.00697571744269956,
0.04484715297126373
]
] | true | null | null | null | null | null | null | null | null | CO_1245692989349189411637995 | 12456929893491894116379955530370009655046689552869924880280192955924072959597052745486401596503481922063085099969460504308464784141970024316967233684237579 | 6684794756095081999790664101293863383570363621323665734042941177614959664482195110328918563081450860865378904916494371882839820503843200882212422940510597 | [
[
10.863023,
-0.081117,
-0.036789
],
[
-0.081465,
10.847564,
-0.080167
],
[
-0.036957,
-0.079874,
10.839528
]
] | [
[
6.93161241,
9.50163824,
9.71352906
],
[
1.11654931,
1.0089287,
1.42534766
],
[
2.83620451,
2.73238555,
0.52892044
],
[
4.28525057,
4.0662578,
1.76733201
],
[
2.81905423,
0.06377212,
2.90892091
],
[
4.15907564,
1.55808985,
... | [
true,
true,
true
] | Si63 | 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,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/7803/MD_8017665647988161196967803.json | data/MD/7644/MD_1434969529321373171567644.json | null | {"castep-file-name": "dia64_vacancy_sample.25.castep", "castep-run-time": 2795.77, "hash": "1434969529321373171567644287459520808704453775660332685122744204851576832361444671059033982871009335408570349428967070942140092611483914369067816180587302", "id": "MD_1434969529321373171567644"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [7, 7, 7]}, "nneightol": {"nneightol": 1.2}}, "hash": "8017665647988161196967803701649156056142133368306108455379076865104357651311042322843397803225416204047986776087940346390738064583776277363012419315261601", "id": "MD_801766... |
PO_2891976766971446376251373 | 2891976766971446376251373685471105608749423686094568508970112583944456080947792256490235205894465603974112408731387341679595207017178160898795731827734788 | 2025-04-16T21:23:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,869.449285 | [] | [
[
1.4739393035337442,
-0.01859820872003577,
-0.025718088171468593
],
[
-0.01859820872003577,
1.4751409902735237,
0.019060077337011656
],
[
-0.025718088171468593,
0.019060077337011656,
1.47837521615894
]
] | true | null | null | null | null | null | null | null | null | CO_1875320932762577760607424 | 1875320932762577760607424294149768033837383736113055433594335494789706796782639540230324614391522685353455202678057971312731073179478498894523022139960349 | 1301936307427039895458692642070028696549758762527075057311369475415819060950696386291306137739853016767007742446784381359728432469564377598743456112231465 | [
[
10.42195,
10.421848,
-0.000497
],
[
0.003051,
10.418301,
10.418283
],
[
10.419621,
0.001832,
10.419502
]
] | [
[
-0.09265274,
0.02492121,
-0.0201663
],
[
1.23501499,
1.229794,
1.34170808
],
[
2.65553804,
-0.13295282,
2.55817923
],
[
3.85562317,
1.24427581,
3.87387821
],
[
5.16509328,
0.04398401,
5.25427731
],
[
6.49374333,
1.3571221,
... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/6638/MD_3958988137752561237466638.json | null | {"castep-file-name": "md_sample_dia.xyz-00031/eval.castep", "castep-run-time": 739.07, "in-file": "md_sample_dia.xyz@31", "hash": "3958988137752561237466638097369251591164125934931418960329696544094228094951145229650648903056141655581556239263854738695472290284718619978682595382810552", "id": "MD_3958988137752561237466... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9405379687784670111991203 | 9405379687784670111991203540045750532895629560780880614294254170059156030806916445934833215426431417727576715600442899970574676877514613846540206146120262 | 2025-04-16T21:57:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,275.130573 | [] | [
[
0.04956636001862698,
0.008774991294642664,
0.005492404885802213
],
[
0.008774991294642664,
0.06688138318139662,
0.012500116741186689
],
[
0.005492404885802213,
0.012500116741186689,
0.046667287631912996
]
] | true | null | null | null | null | null | null | null | null | CO_1511075253785392088126571 | 1511075253785392088126571694089883671949140514365702336431429659495995688100695815957404983815596738209689753455834249783241705083839598539111428792778742 | 4346136677800241275675029353449633924264993706154878645230459192895476370522856366535713963153930966258134687022998114262182362645564477025558761723127599 | [
[
10.840835,
0.014252,
-0.006712
],
[
0.014234,
10.828935,
0.001202
],
[
-0.006711,
0.001196,
10.845984
]
] | [
[
6.99659669,
9.53595072,
9.6714557
],
[
1.2728074,
1.1931258,
1.27540722
],
[
2.79146162,
2.65614479,
0.16559636
],
[
4.18525774,
4.00701718,
1.48730201
],
[
2.75897717,
-0.00945032,
2.76287634
],
[
4.14104969,
1.32035196,
... | [
true,
true,
true
] | Si63 | 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,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/7803/MD_8017665647988161196967803.json | data/MD/8935/MD_1126717889469882700168935.json | null | {"castep-file-name": "dia64_vacancy_sample.09.castep", "castep-run-time": 4204.62, "hash": "11267178894698827001689352188556154647542170475260434531463842151430287758896485578718095048924215303271733686491293877563079021706645206832609855911147856", "id": "MD_1126717889469882700168935"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [7, 7, 7]}, "nneightol": {"nneightol": 1.2}}, "hash": "8017665647988161196967803701649156056142133368306108455379076865104357651311042322843397803225416204047986776087940346390738064583776277363012419315261601", "id": "MD_801766... |
PO_9406222677365291562617311 | 9406222677365291562617311911429172287558200052768490736228683988883176637434069746536316596977112238420050125814393272951720443095315076587416332390765765 | 2025-04-16T21:22:14 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,211.066408 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1166667558849148139220991 | 11666675588491481392209919039737290984866308230246917860167415579315590585746505988000882049602443787398705789041335718223882490652458258950869009920772069 | 3734268786644451071709675139398514683107567125027642478679895865444298732361769847473080452134646041494439953496213063659280418895934700795059240663646683 | [
[
16.575785,
0.059403,
0.152807
],
[
0.056019,
16.276708,
-0.058684
],
[
0.152041,
-0.057594,
16.411848
]
] | [
[
8.1696125,
3.81557042,
14.98267911
],
[
7.42307672,
14.70702924,
14.31844274
],
[
12.34430896,
2.90186233,
13.15375887
],
[
10.79222475,
3.45623116,
3.28203421
],
[
1.80449904,
12.78415401,
10.47871699
],
[
1.26031918,
12.9960... | [
true,
true,
true
] | Si216 | 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,
... | 216 | 1 | 3 | [
1,
1,
1
] | [
"amorph"
] | null | data/MD/3376/MD_1586543831761403018983376.json | data/MD/1267/MD_9163170797744606292071267.json | null | {"castep-file-name": "./aSi_00306.xyz-00000/eval.castep", "castep-run-time": 15603.9, "enthalpy": -35211.0664, "virial": [[11.08478302, 2.01831157, 2.63599964], [2.01831157, -0.74140253, 6.46926902], [2.63599964, 6.46926902, 21.78562841]], "hash": "91631707977446062920712673474732721546939786346219537200492395938937235... | {"input": {"calculate-stress": {"calculate-stress": true}, "continuation": {"continuation": "default"}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fi... |
PO_9410043987288275942109839 | 9410043987288275942109839903070902925622792333827138124013283050336783619297926187952126631431175903521881663197924462859276158299142122308813641908409481 | 2025-04-16T21:04:12 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -1,952.688476 | [] | [
[
0.07628985245020496,
-0.0177853505225733,
0.09700717004745349
],
[
-0.0177853505225733,
-0.0001420144926883207,
-0.014349547485295572
],
[
0.09700717004745349,
-0.014349547485295572,
0.05258918680134569
]
] | true | null | null | null | null | null | null | null | null | CO_2173591241347789584330050 | 2173591241347789584330050989847171571847664288902866831566552532827066729857356725994961460016517219432611820499158066010582361251259365822316021521827418 | 6250440051500535647700947985520211873481122864983444736768539567367544049344007003160774100209464526141327054027804425840537680193227405950227812468407049 | [
[
5.76749631,
0.0667863,
-0.27731403
],
[
0.07775324,
5.66007957,
-0.04067178
],
[
-0.15143208,
0.16713659,
6.67660441
]
] | [
[
0.50636009,
0.44286226,
0.06476627
],
[
-0.3043861,
-0.48010499,
3.39264092
],
[
2.53908318,
3.37128288,
5.07713399
],
[
3.34879988,
2.3348194,
1.66145313
],
[
0.74903664,
3.58494222,
-0.23968326
],
[
0.88219662,
2.01173112,
... | [
true,
true,
true
] | Si12 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"st12"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9424646008824887662604145 | 9424646008824887662604145627921237518883897753735385727788178294413207161400183164127946329922994167143849066910159347717529668981353687086925214769186762 | 2025-04-16T21:51:00 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,604.055486 | [] | [
[
0.1558340911099631,
0.0005114345006425399,
-0.00012086351622289258
],
[
0.0005114345006425399,
0.1569752892002754,
0.0002447499201456329
],
[
-0.00012086351622289258,
0.0002447499201456329,
0.15465426956253836
]
] | true | null | null | null | null | null | null | null | null | CO_8255427040882391557740806 | 8255427040882391557740806243289876351697997716615341744264689101737703572485481614150838198383790712280659559484742815742718160399334256863140702838117659 | 7184189846694839084537212452707640587013009248181474150632883753677848098941366906793992610933188765577877558269392117311070779238072531429156695940208958 | [
[
4.628951,
-4.628952,
-2.521878
],
[
-4.628951,
4.628952,
-2.521879
],
[
4.628952,
4.628953,
2.521878
]
] | [
[
1.16137153,
0.02648236,
0.93917529
],
[
-1.16102898,
0.02570445,
-0.96397545
],
[
3.49863123,
2.30426979,
2.18751499
],
[
1.13483863,
2.29964984,
0.33649652
],
[
-1.13390309,
2.26873745,
-0.27129132
],
[
-3.47942058,
2.3091942... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/0835/MD_8128678095692616729610835.json | data/MD/7716/MD_2217657164076247367147716.json | null | {"castep-file-name": "md_sample_bt.xyz-00285/eval.castep", "castep-run-time": 470.88, "in-file": "md_sample_bt.xyz@285", "hash": "2217657164076247367147716862227722187994603644206261579379086078241877848975622731411532552635153431134411805731466383015296536777590973618923496376785898", "id": "MD_22176571640762473671477... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9401740402887980168244758 | 9401740402887980168244758457363375645785365273095694542772378673854209716238234730461761376803469177019163381714884182582459913498393438009607621840654225 | 2025-04-16T21:56:50 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,610.674456 | [] | [
[
0.0029366286081809736,
0.0032119561184399477,
-0.004066091350619713
],
[
0.0032119561184399477,
0.0028893952388897573,
0.007976298763877206
],
[
-0.004066091350619713,
0.007976298763877206,
0.0031808172294109163
]
] | true | null | null | null | null | null | null | null | null | CO_5386810653667691773946600 | 5386810653667691773946600084953936086516040494285147126122948851417391501790756019169801831512256137167428484347286591754840685372957371693211806586888764 | 6482790587593608550161734820507577470912075782185664292893254283628788843881617962041427385296111154572643433796655944641748473537553279057234257283082691 | [
[
5.468998,
5.46725,
0.013011
],
[
0.0318,
5.448554,
5.448515
],
[
5.476893,
0.005128,
5.475057
]
] | [
[
0.01333198,
0.04314218,
0.01763117
],
[
1.34159272,
1.40027732,
1.39090991
],
[
2.76648999,
0.04757308,
2.70146061
],
[
4.09444472,
1.37668396,
4.10501139
],
[
-0.03770562,
2.73689359,
2.7625556
],
[
1.31496855,
4.04944558,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/4894/MD_1136361155388591418134894.json | data/MD/8454/MD_2976699997386512154068454.json | null | {"castep-file-name": "md_sample_dia.xyz-00179/eval.castep", "castep-run-time": 533.91, "in-file": "md_sample_dia.xyz@179", "hash": "2976699997386512154068454396946394087899853688737870490470562625931707450095008659369837418762003990123192630491160237013941756824885316963801019597323500", "id": "MD_297669999738651215406... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9396803418788714122035896 | 9396803418788714122035896232341439424501345714479095252204464583813967218096732689906837811555962725388055439527438615149620973341251036586391769208463095 | 2025-04-16T19:03:17 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -5,209.426356 | [] | [
[
0.08330579560782465,
-0.046291462836954164,
0.00007441227044024034
],
[
-0.046291462836954164,
0.03690561267238783,
-0.006607855939574075
],
[
0.00007441227044024034,
-0.006607855939574075,
0.04570259892035993
]
] | true | null | null | null | null | null | null | null | null | CO_4171568302757999936084735 | 4171568302757999936084735200487959094191393540066536676233388500562642945932339636697695170462003310008141247205018032542635828856522474199078684699805225 | 12020078754298043106350628743466204868973151494448581464490902248655777979459005347727259354905805860653441147731552526143813267739726075529466361386488370 | [
[
5.40060523,
0.07937814,
0
],
[
-0.0577945,
5.45554086,
0
],
[
0,
0,
24.16
]
] | [
[
0.84966962,
0.78617186,
0.86475888
],
[
2.31230275,
2.13658443,
2.1365896
],
[
3.67791917,
3.596745,
0.75304304
],
[
4.93425815,
4.83365537,
2.11342016
],
[
3.54419792,
0.60867174,
3.34751296
],
[
4.82376843,
2.05871734,
4... | [
true,
true,
true
] | Si32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"decohesion"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9419719386150691687089504 | 9419719386150691687089504423396265386346762439549290515261119747595412394780495521721816425704929889118226647089997912257140197138788813634439265648352196 | 2025-04-16T22:03:29 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -652.425393 | [] | [
[
-0.009930154886454325,
-0.006206120393290412,
-0.00032307224639287413
],
[
-0.006206120393290412,
-0.0077130790947564426,
-0.0029773394131903685
],
[
-0.00032307224639287413,
-0.0029773394131903685,
0.016191950976694715
]
] | true | null | null | null | null | null | null | null | null | CO_8034050540843933260386274 | 8034050540843933260386274138234950238980941315744352987604497345290101205256846849535731857504266046085615354729966526476656012653052392276133723259206736 | 4334157629113104598692194995219786725762121835701133197459524155007423735621894850944944600268907437955978102211631188915188021664099456122728840013495639 | [
[
1.97435782,
-3.23713566,
-0.04207912
],
[
1.96975479,
3.33503001,
0.04158083
],
[
0.04074452,
0.2179612,
6.29625667
]
] | [
[
1.97210165,
1.09608956,
0.46492189
],
[
2.07473271,
-1.13333048,
3.55471962
],
[
2.08035138,
1.18666297,
2.73088145
],
[
1.97668557,
-1.15625664,
-0.44672232
]
] | [
true,
true,
true
] | Si4 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"hex_diamond"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9417729016084190906865326 | 941772901608419090686532607098253674174059104680282576323290080250053847602286843077327689830257723534434498732284678331264714605453373379144975948895515 | 2025-04-16T22:04:30 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,809.911502 | [] | [
[
0.2455090599834073,
-0.014274718282045726,
-0.014687290336473747
],
[
-0.014274718282045726,
0.24500495775802547,
-0.01036466690651638
],
[
-0.014687290336473747,
-0.01036466690651638,
0.24634308270140998
]
] | true | null | null | null | null | null | null | null | null | CO_3923500070772473077920652 | 3923500070772473077920652115463100315232448849228100763388431223314119660159161217910952825337225402222350331844767748667222351602942089042721586689177785 | 6480941016438840186247162882294114007088369295479582005634379297210545439900448078232524585577664481980340699161416697299470931449852947363646491960599074 | [
[
8.03106,
8.03106,
0.000002
],
[
0.000001,
8.03106,
8.031062
],
[
8.03106,
0.000002,
8.031061
]
] | [
[
-0.01743543,
0.01293803,
-0.01686523
],
[
1.3552254,
1.36335292,
1.37511064
],
[
2.6527073,
-0.05158283,
2.67693733
],
[
3.9693274,
1.35231889,
4.01475174
],
[
5.38839955,
0.00925311,
5.32585433
],
[
6.6591141,
1.29816613,
... | [
true,
true,
true
] | Si54 | 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,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6773/MD_1201851327368333822876773.json | data/MD/3492/MD_2558588541073504546763492.json | null | {"castep-file-name": "md_sample_dia.xyz-00082/eval.castep", "castep-run-time": 408.37, "in-file": "md_sample_dia.xyz@82", "hash": "2558588541073504546763492692765753919027416410147544647268627188275997457299675007475828881330148829240183686483938373407763635850145995754316933443323141", "id": "MD_2558588541073504546763... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9426738263903737125623339 | 9426738263903737125623339925672134076694607649294631620999092579739361197226860463891337437838950110863636134410658235854941714955537571586100738256366180 | 2025-04-16T16:50:09 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,610.619893 | [] | [
[
0.03640498971385315,
-0.0011232332170103777,
-0.0016396923821596187
],
[
-0.0011232332170103777,
0.035932390007822036,
-0.0003154068617901031
],
[
-0.0016396923821596187,
-0.0003154068617901031,
0.03623842212290506
]
] | true | null | null | null | null | null | null | null | null | CO_1051315781219243095178097 | 10513157812192430951780972826267002183318810646750465822764765876226876352742567505281937675703680798164244752815843091544690276236843372823898064933215714 | 11967960519320556696674001951166385391205132258935572484311982020977713707092165637335791486617368160969445586839686160107286011299609255345501546285276168 | [
[
5.405116,
5.405107,
-0.00028
],
[
0.000008,
5.40482,
5.404817
],
[
5.405021,
-0.000184,
5.40501
]
] | [
[
-0.07404928,
-0.01195009,
-0.02735386
],
[
1.37340112,
1.29313434,
1.37464827
],
[
2.73778383,
-0.03936883,
2.67098957
],
[
4.00305286,
1.3901088,
4.00437596
],
[
-0.00191542,
2.63696018,
2.70213032
],
[
1.29103749,
4.02720552... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/7952/MD_3581736450464409732077952.json | data/MD/0138/MD_4273437896595817591620138.json | null | {"castep-file-name": "md_sample_dia.xyz-00189/eval.castep", "castep-run-time": 828.46, "in-file": "md_sample_dia.xyz@189", "hash": "4273437896595817591620138407067195105856590219716497063269336239640093340973727554805327284428781461133826931321818086254178408968853020743683473426491305", "id": "MD_427343789659581759162... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9426781952031343786681324 | 9426781952031343786681324379960571365611699678962918222586908551481092213743102483908939365018211946657843773681568534436070805368855169395206059230419105 | 2025-04-16T16:32:22 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,859.056789 | [] | [
[
1.93695789946706,
0.01690231210993339,
-0.01929074510185238
],
[
0.01690231210993339,
1.9360895636781472,
-0.01218540755528668
],
[
-0.01929074510185238,
-0.01218540755528668,
1.9352746495899935
]
] | true | null | null | null | null | null | null | null | null | CO_1606260581521969477159075 | 1606260581521969477159075281557075530042365408113068993849306703967835134733232869784540728120229412344317282974870158936105691501832816600302382299280908 | 6807636724530865541839558722496221559814796248641860810860281509154917387657245435685283080286866013998251032289182923539548166240971632388127317428268299 | [
[
10.289932,
10.291398,
0.00186
],
[
0.00264,
10.290617,
10.291045
],
[
10.293911,
-0.002119,
10.295805
]
] | [
[
-0.00707689,
-0.01480172,
-0.05752494
],
[
1.34655816,
1.31830689,
1.23357635
],
[
2.53794932,
-0.00587107,
2.58845299
],
[
3.80741026,
1.24954586,
3.96923723
],
[
5.11687505,
-0.0797924,
5.22481972
],
[
6.4908917,
1.27140255,... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/3231/MD_1073372761947988068903231.json | null | {"castep-file-name": "md_sample_dia.xyz-00044/eval.castep", "castep-run-time": 732.3, "in-file": "md_sample_dia.xyz@44", "hash": "10733727619479880689032313111392925498303637788399204483253130281536865595934687505144940842357618872938029159518207517835078542644708941205356955408577289", "id": "MD_1073372761947988068903... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2906639496448303459587475 | 2906639496448303459587475039826185012119515299123821160927392260774091253523537895458707578942416984891947904516082212346475771127496360995162995012944984 | 2025-04-16T18:08:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,408.587067 | [] | [
[
0.9207043715089518,
0.00012481201972610882,
0.00042090690329963406
],
[
0.00012481201972610882,
0.908934614382809,
0.0005041149580604341
],
[
0.00042090690329963406,
0.0005041149580604341,
0.9101016930155419
]
] | true | null | null | null | null | null | null | null | null | CO_9877812739673703763920286 | 9877812739673703763920286128955322490670929484580360953336269967965210871312775779308137013945744095444227485600309831119988448822143668846577342840294584 | 7250245235399235015130653768699710365213897719634421596291237534395648770901346059104461559979091946737136750794236999802843686340285118174043496864455207 | [
[
4.971128,
-8.618555,
0.000011
],
[
4.971383,
8.618702,
-0.00004
],
[
-0.000028,
-0.000028,
9.406155
]
] | [
[
0.02133602,
-0.0346122,
0.03389982
],
[
0.00968253,
0.03930267,
2.36270371
],
[
-0.03928686,
0.01356823,
4.75166977
],
[
0.00153122,
0.08366586,
7.07015497
],
[
1.23903734,
2.1267166,
0.00431693
],
[
1.26247,
2.14819606,
2... | [
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
] | [
"sh"
] | null | data/MD/7041/MD_7198074125770482562967041.json | data/MD/5925/MD_9161362293630821589845925.json | null | {"castep-file-name": "md_sample_sh.xyz-00051/eval.castep", "castep-run-time": 1865.25, "in-file": "md_sample_sh.xyz@51", "hash": "9161362293630821589845925782034708812249449539135324117821466405229984381500475753877150079908710348654879580088153596136233728759133635879402994422939557", "id": "MD_91613622936308215898459... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9448985399108442780206853 | 9448985399108442780206853333650824875534250106161429492630259692889615975688145184854269556214326711823216981697667379801195968493420766783894434921317030 | 2025-04-16T16:51:20 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.175675 | [] | [
[
-0.0019661472144232653,
0.00011708409520189649,
-0.001645966721623504
],
[
0.00011708409520189649,
-0.0006651607482999417,
-0.00006378997088908214
],
[
-0.001645966721623504,
-0.00006378997088908214,
0.0005727289289378201
]
] | true | null | null | null | null | null | null | null | null | CO_2393316302670971518944594 | 2393316302670971518944594851411838671057774861071759640637816016088794190553841686569931709683640214147517206737509339062081740862858187443339073359304001 | 4366087842406269035640030220882254828866536812563213831684865033685087095716302084752298413784354259758150793541934687828348252825233573698741031464296380 | [
[
3.0938982,
0.06477495,
0.03280043
],
[
0.0126844,
3.11131337,
-0.12298816
],
[
-0.10944064,
0.00599324,
3.12150539
]
] | [
[
0.0496701,
-0.01382693,
0.06476781
],
[
1.69606242,
1.52034452,
1.52034556
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9454358910313859574009985 | 9454358910313859574009985014323629618744927392742631281592935434123746103791256573759747076672575999973728624390365647809384339456525923810536571432137495 | 2025-04-16T18:22:48 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,368.294486 | [] | [
[
-0.041547198252563595,
0.08175668743349572,
0.00640070131274256
],
[
0.08175668743349572,
-0.021602540662912662,
-0.03429565422853535
],
[
0.00640070131274256,
-0.03429565422853535,
-0.0814512878953626
]
] | true | null | null | null | null | null | null | null | null | CO_3584002995105729951195556 | 3584002995105729951195556855620351376938422796829064166775966370070838669839654191774339782832071482172818618068201920176903776370700658502514391146338787 | 5573625000788735305613105834032118619273853298685252664925779853150358100536239949199670786420758742925413963116732751869698090948898216967268549581985417 | [
[
16.441761,
-0.001108,
-0.057608
],
[
0,
16.445321,
0.039576
],
[
0,
0,
16.501865
]
] | [
[
16.12091648,
16.42517449,
16.06041732
],
[
2.70392981,
2.92333539,
16.48432737
],
[
3.21413409,
0.23730317,
2.67888301
],
[
0.22658391,
2.9468218,
2.89016365
],
[
1.52313186,
1.40996852,
1.36906462
],
[
4.21560175,
4.18855296,... | [
true,
true,
true
] | Si217 | 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,
... | 217 | 1 | 3 | [
1,
1,
1
] | [
"interstitial"
] | null | data/MD/3296/MD_9653721240114610930813296.json | data/MD/1184/MD_5763076868682081678751184.json | null | {"castep-file-name": "vasp_interstitial_217at_sparse_20.xyz-00064/eval.castep", "castep-run-time": 9763.27, "hash": "5763076868682081678751184102987102084281317615649553520556071224871103301713275053189469565207020920962758011862348592851048497978786910497525752891673235", "id": "MD_5763076868682081678751184"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "nneightol": {"nneightol": 1.2}}, "hash": "9653721240114610930813296484120668329946752253389467616626138567792680507226770026673865468210429625862068109427587658485656897990035369933242918976535134", "id": "MD_965372... |
PO_9449262994257447224110965 | 9449262994257447224110965846399704555016326325050356314062829339473174797456110232073882053791988233125758837527397041344944448817027769888842808327045493 | 2025-04-16T21:22:14 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,805.569074 | [] | [
[
0.5689928405925719,
-0.015845426696666977,
0.0004117504845817808
],
[
-0.015845426696666977,
0.5691478401705061,
-0.022906905970001282
],
[
0.0004117504845817808,
-0.022906905970001282,
0.5689521701701266
]
] | true | null | null | null | null | null | null | null | null | CO_9195528509921038277294061 | 9195528509921038277294061782562347444664741019395936798028833126596124837078063901416884655168875069344397717085403946848014143405109398617472674309381887 | 1586216956499555218003895818379610465515289048777308123072543872168763345992437902917548919141961110113430225591641879138260861245962545207329128216538808 | [
[
7.847846,
7.847846,
-0.000005
],
[
-0.000004,
7.847845,
7.847845
],
[
7.847851,
-0.00001,
7.847851
]
] | [
[
0.00755748,
0.00102805,
0.01886623
],
[
1.31215996,
1.27058103,
1.29561653
],
[
2.64740189,
0.02526672,
2.62478438
],
[
3.91135249,
1.31814352,
3.93011653
],
[
5.18210867,
-0.00565709,
5.2334964
],
[
6.5535748,
1.33455003,
... | [
true,
true,
true
] | Si54 | 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,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6773/MD_1201851327368333822876773.json | data/MD/0330/MD_5822968267585691565040330.json | null | {"castep-file-name": "md_sample_dia.xyz-00107/eval.castep", "castep-run-time": 396.59, "in-file": "md_sample_dia.xyz@107", "hash": "5822968267585691565040330358744441125248462843631806224604379841680510496819670787089357581545498562390136035364189897332841292318073860997438204996817165", "id": "MD_582296826758569156504... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2900502210864359583010136 | 2900502210864359583010136127278727902392902622694946215790348327209206813993891447696881633953926406140284683444650935091958435530971875838390775018557126 | 2025-04-16T17:55:11 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,063.768463 | [] | [
[
-0.5233957895236815,
-0.28522536702090917,
-0.03440308576745898
],
[
-0.28522536702090917,
-0.30636607813869304,
-0.1371580056450166
],
[
-0.03440308576745898,
-0.1371580056450166,
-0.29773156442753157
]
] | true | null | null | null | null | null | null | null | null | CO_6991463878696509346725607 | 6991463878696509346725607541406635433283367578908614128753986430064821399672002106642718320135771824853198008766810418580313192399372914800367860952277256 | 12612825006498436076351557712977106623456857496715544816807391768001529620518681690817807989367603167164951298008168212939363953433076965568626375303105407 | [
[
16.691675,
-0.15785,
0.050227
],
[
0.47665,
16.427189,
0.619799
],
[
-0.059458,
-0.445876,
16.388475
]
] | [
[
12.91191786,
14.54375592,
15.84644355
],
[
1.25577043,
1.02752699,
1.22641629
],
[
2.7961509,
2.55800486,
0.14535775
],
[
4.19756063,
4.05398437,
1.58559379
],
[
2.64722883,
-0.1163415,
2.81639176
],
[
4.15691587,
1.41743184,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1920/MD_1197969353414874179011920.json | data/MD/0365/MD_1332454411721381167740365.json | null | {"castep-file-name": "vac215_md_rattlice.088.castep", "castep-run-time": 7560.47, "hash": "13324544117213811677403658719213882765468807340409281448378813539120096856924484314326679313537939885098072774722672240053641171458497061987158406637695891", "id": "MD_1332454411721381167740365"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [4, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "11979693534148741790119203989800917219640337218882226287292053965954340453345261798283830415597537393476538979302149757886324196884018636061706337244576875", "id": "MD_1197... |
PO_2900400761876509619494012 | 2900400761876509619494012959038771870341449953251161422086780387110368363994643403800048313551804019331472022414649574625162841760948963445937813182688729 | 2025-04-16T21:13:01 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,057.566755 | [] | [
[
0.8346016114829579,
-0.036229921249890704,
0.684540027336292
],
[
-0.036229921249890704,
0.3910690124707629,
0.5895997536328549
],
[
0.684540027336292,
0.5895997536328549,
0.45169038319798205
]
] | true | null | null | null | null | null | null | null | null | CO_6289311918703609997040020 | 6289311918703609997040020665352629001080186326567564642583145107328511210944622895396975342793500160481622890665161689750698785420535241189052140044701964 | 841280674093446896568597577471577585178671982180289478977136347813566146373536126579251878553455992070748215200591910924285264949822887639071249886997555 | [
[
15.918696,
0.081829,
-0.272293
],
[
0.042104,
16.37935,
-0.443561
],
[
-0.351689,
-0.072348,
16.265192
]
] | [
[
11.55534909,
15.08350712,
14.23814674
],
[
1.34380702,
1.47065204,
1.28731234
],
[
2.61697341,
2.73953451,
-0.19504045
],
[
3.94637101,
4.09380591,
1.18210283
],
[
2.74020671,
0.01706224,
2.54744768
],
[
3.89045927,
1.48721319... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/0701/MD_2068152428265080248510701.json | null | {"castep-file-name": "vac215_md_rattlice.060.castep", "castep-run-time": 7117.05, "hash": "2068152428265080248510701031319432738506658509384028894009442374312240122694696317071282057905665653219478906952158979509211528169831997797563547168776957", "id": "MD_2068152428265080248510701"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_2911908732979149456479298 | 2911908732979149456479298377395687804173580654112209269637972531763810472491730086138124997449247872772155247729943929520899746513789166880713455580305793 | 2025-04-16T17:30:41 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,606.442965 | [] | [
[
0.24885520754941226,
0.013788408976389428,
0.006665425684883394
],
[
0.013788408976389428,
0.2480711563507543,
-0.0020041911474133526
],
[
0.006665425684883394,
-0.0020041911474133526,
0.24954625782790602
]
] | true | null | null | null | null | null | null | null | null | CO_7872792961414716703158104 | 7872792961414716703158104847519368573497727422825039528714947860377871149854234001694426546650964634073578544887213244411279612097965427121188663296159812 | 11116247287808151468158861975731511922384062894880812452358392478821696123650401404275858810982530540282462759535619209169149025702393628105560267281272562 | [
[
5.106233,
5.106316,
0.000409
],
[
0.000629,
5.106096,
5.106358
],
[
5.106068,
0.000574,
5.106413
]
] | [
[
0.06106661,
0.20689151,
0.00098012
],
[
1.27587969,
1.17507538,
1.53378611
],
[
2.59006821,
-0.17312385,
2.66008986
],
[
3.76545444,
1.31091877,
3.76865468
],
[
0.01434126,
2.65108039,
2.63291095
],
[
1.30178491,
4.00360688,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2191/MD_9566369096056049535642191.json | data/MD/6396/MD_4849689325904377198546396.json | null | {"castep-file-name": "md_sample_dia.xyz-00364/eval.castep", "castep-run-time": 440.27, "in-file": "md_sample_dia.xyz@364", "hash": "4849689325904377198546396913747173854997940430543700169568154914775613784424550178234452900485426388026677396420017255047159254190116268316518777626495939", "id": "MD_484968932590437719854... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2920362738956672223710090 | 2920362738956672223710090892506679791081078874072372793711786958194085431034298785463590395124699003687231889577903725707429608392692374443009936586534073 | 2025-04-16T17:09:42 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -651.845708 | [] | [
[
0.05891477922881447,
0.008800457837763,
-0.00003883036313994877
],
[
0.008800457837763,
0.01792706080410682,
0.003697978751582093
],
[
-0.00003883036313994877,
0.003697978751582093,
0.03219724263248967
]
] | true | null | null | null | null | null | null | null | null | CO_1244088132026177568541564 | 12440881320261775685415640079336618345399340064284413811087040495855233298270722027435574032125669436213289784933148420626311261968690529099973502628685671 | 2451304229256578530168452089148332839024748234513329278909560535631031904330333645743769109574472386823234908849081403146991203431681999334113103190313432 | [
[
1.88490283,
-3.16193777,
0.062027
],
[
1.82543866,
3.12998822,
-0.03026075
],
[
-0.01801044,
0.14983508,
6.25227559
]
] | [
[
1.97210058,
1.09608897,
0.46492053
],
[
2.07473314,
-1.13333376,
3.55471958
],
[
2.08035227,
1.18666086,
2.73088412
],
[
1.97668633,
-1.15625671,
-0.44672418
]
] | [
true,
true,
true
] | Si4 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"hex_diamond"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_2921830551137474454111739 | 2921830551137474454111739391882172105068677447734085307512627825191304086704765602070045151159725939794020729388874934197287952353644794271897947947968288 | 2025-04-16T21:17:32 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.489621 | [] | [
[
0.019682604021680157,
-0.0007133561838078221,
0.0016385087423689863
],
[
-0.0007133561838078221,
0.032321933192448186,
0.00004463172104227474
],
[
0.0016385087423689863,
0.00004463172104227474,
0.02430366246422761
]
] | true | null | null | null | null | null | null | null | null | CO_6156710376283010201192422 | 6156710376283010201192422245831438762812617832885692972903410006107991302671113216265285190713302293779591098662140605088433912965984932551751975809578607 | 3919324865795678541844614345028646204803616654085216070033998198552523569340433562023487574128863615017671481097962152695331853095104540449782163535209772 | [
[
4.779501,
-4.783743,
-2.634852
],
[
-4.779462,
4.784025,
-2.635292
],
[
4.780441,
4.784723,
2.634781
]
] | [
[
1.20103968,
0.02058113,
0.89361668
],
[
-1.20439816,
0.03831844,
-0.97347302
],
[
3.53027919,
2.34324325,
2.28468797
],
[
1.17788834,
2.43698574,
0.32885513
],
[
-1.16307337,
2.43417766,
-0.4070687
],
[
-3.56704193,
2.32580187... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8110/MD_5810854712828693415648110.json | data/MD/4343/MD_1718602777166585386234343.json | null | {"castep-file-name": "md_sample_bt.xyz-00199/eval.castep", "castep-run-time": 375.06, "in-file": "md_sample_bt.xyz@199", "hash": "1718602777166585386234343051386484571775820947635090947356950669279789511411087061017787236258732510092215036987794300595332246006256042521700225355307930", "id": "MD_17186027771665853862343... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9429245421449316277581637 | 9429245421449316277581637897183477474286712233415358028169099137198285817708753176001668122013640584713494880524632793430635706159297577661746423201638124 | 2025-04-16T16:03:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,420.829317 | [] | [
[
0.055654002462897506,
0.00041576502325154887,
-0.00030291772685939324
],
[
0.00041576502325154887,
0.03894873410950224,
-0.0005720902353089685
],
[
-0.00030291772685939324,
-0.0005720902353089685,
0.02686738599300375
]
] | true | null | null | null | null | null | null | null | null | CO_2006862196884611046472057 | 2006862196884611046472057753499626375588329625669628470247882208305272899005500678430157059267492359384997148221252345906017223843241128550359525513198265 | 3227121153136084998103737412686529016214272465199832757621497531505356210535228988269196054733859304483447005740007617090604178164794909250765503879219037 | [
[
5.27127,
-9.253335,
0.00032
],
[
5.273896,
9.254868,
0.000621
],
[
0.000881,
0.000164,
9.884967
]
] | [
[
-0.00669915,
-0.01443754,
-0.01038005
],
[
-0.02625288,
0.01510351,
2.51208432
],
[
-0.05714502,
-0.02938207,
4.94856702
],
[
0.0286746,
0.07511315,
7.41954133
],
[
1.25524423,
2.38274337,
-0.00214258
],
[
1.38350077,
2.296406... | [
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
] | [
"sh"
] | null | data/MD/5903/MD_3607892264153497911655903.json | data/MD/4874/MD_2989824523351883088924874.json | null | {"castep-file-name": "md_sample_sh.xyz-00008/eval.castep", "castep-run-time": 2043.5, "in-file": "md_sample_sh.xyz@8", "hash": "2989824523351883088924874666221462304459324100244388171412231796235190815267408151026635857313242922514096975913582969285045628071263417058897428280429507", "id": "MD_2989824523351883088924874... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9434090403580160516348237 | 9434090403580160516348237878940074391665495590109701595177252339573942164192883314007718366792994915873350489064805604745708315848978490016389349496099701 | 2025-04-16T15:45:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,607.8033 | [] | [
[
0.21175453860423726,
0.0006452751753946951,
-0.0009358839596918428
],
[
0.0006452751753946951,
0.2136195856665942,
0.0032724538180953088
],
[
-0.0009358839596918428,
0.0032724538180953088,
0.2143561888504621
]
] | true | null | null | null | null | null | null | null | null | CO_5868384515844277701755392 | 5868384515844277701755392736370420492640857624294163200026520438610993578614057264992505423156556650289264166198756621470825388690117574898397062966733159 | 10237613057096405254632880092213577156092301691732727708372074648365127692557617488632596122416901429380662825434970748583239235267302443121167324773978637 | [
[
5.167893,
5.167943,
-0.000121
],
[
0.00044,
5.167382,
5.167455
],
[
5.168214,
-0.000443,
5.168338
]
] | [
[
0.16476315,
-0.03339837,
-0.10411377
],
[
1.26865754,
1.25899082,
1.35983641
],
[
2.71210157,
0.11221393,
2.6752786
],
[
3.95982073,
1.43049597,
3.97849274
],
[
-0.13383856,
2.49000953,
2.60126676
],
[
1.26812456,
3.84206108,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6703/MD_1142099401623963996436703.json | data/MD/4483/MD_7715669148299728465104483.json | null | {"castep-file-name": "md_sample_dia.xyz-00320/eval.castep", "castep-run-time": 195.67, "in-file": "md_sample_dia.xyz@320", "hash": "7715669148299728465104483573229330042992470279764716891745666089957997940480556960876356734876133279044886643178776336038935501110020406684499109720787296", "id": "MD_771566914829972846510... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9455466196028069761790448 | 9455466196028069761790448965105219733883249014766902456249562941150469050384248133941129307028756601176264812733819450557773358271163816269378110806154035 | 2025-04-16T17:45:01 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,204.301014 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1225611446260472225922952 | 12256114462604722259229528845095862995682864753999087334496081025583169023905523964977598261717660776182401947162380521986267190804775695427388041335634831 | 892187826225317050496659387204422092193240322325175731109147710494597549451384154083120079398108851818157062783529015856743990655248310316413251632390340 | [
[
16.455481,
0.054948,
0.099923
],
[
0.055055,
16.429807,
-0.013861
],
[
0.099782,
-0.013822,
16.301261
]
] | [
[
7.58385325,
4.65937609,
14.69197341
],
[
7.09707638,
15.69726304,
14.04937798
],
[
11.89991635,
3.90255734,
12.85496759
],
[
10.24123615,
4.24495013,
3.099386
],
[
1.40284207,
13.66866529,
10.32056188
],
[
0.86255538,
14.02369... | [
true,
true,
true
] | Si216 | 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,
... | 216 | 1 | 3 | [
1,
1,
1
] | [
"amorph"
] | null | data/MD/8222/MD_8185264193910493979858222.json | data/MD/9389/MD_5835515354762418228419389.json | null | {"castep-file-name": "./aSi_00033.xyz-00000/eval.castep.3", "enthalpy": -35204.301, "hash": "5835515354762418228419389827775287081506480590300543909033490233925395725941455446525320184532163323185853874105865974764987716345385968229604702424930990", "id": "MD_5835515354762418228419389"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "nneightol": {"nneightol": 1.2}}, "hash": "81852641939104939798582225369622254502951145995198545431975255781037767440444864434993788232662202038736402729894978896134639057843... |
PO_2943304275238996792571223 | 2943304275238996792571223928901549349228895269993862933932961410262251936662172705975607270827640017575349831377392079002050747789442591895836705583168643 | 2025-04-17T17:35:57 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,396.693235 | [] | [
[
0.009706540276586215,
-0.03727709262801396,
0.015551422406575165
],
[
-0.03727709262801396,
-0.015265500371480643,
0.008198900189568911
],
[
0.015551422406575165,
0.008198900189568911,
-0.05543255677745064
]
] | true | null | null | null | null | null | null | null | null | CO_9768034112455690896367583 | 9768034112455690896367583279436266427455346675302917315442444908732914936293120049371011786900460665686796515794409850788425440318786862256861447906420720 | 2840433702039918371967702249816603287702620990112317194694061863048950266108977422568066719851441050238547148336772088575790088126283693763643617596050390 | [
[
10.6354997,
0,
0
],
[
0,
10.6354997,
0
],
[
0,
0,
10.6354997
]
] | [
[
33.77725159,
27.87338999,
-8.8105224
],
[
26.94038014,
2.63829523,
11.12635992
],
[
5.50873152,
-7.67879888,
8.57142573
],
[
31.31888774,
6.56219903,
43.05540628
],
[
21.17317407,
9.08382284,
-7.27378841
],
[
23.68291802,
14.6... | [
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
] | [
"liq"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2946034087233370973151012 | 2946034087233370973151012893576796070015835026914302812037479744517997833904869523377517317497628785168454702924304205773109004708901210492175941881510194 | 2025-04-16T16:21:06 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,606.507913 | [] | [
[
0.24589306421366053,
0.00019881091501694194,
-0.002122022912993439
],
[
0.00019881091501694194,
0.24882830077806112,
-0.00387740447548041
],
[
-0.002122022912993439,
-0.00387740447548041,
0.2468344021288567
]
] | true | null | null | null | null | null | null | null | null | CO_3032488982300144936254545 | 3032488982300144936254545644891472695610715391021809890615257536760611043260348431878878330977277134471786595705893608886286491945741527078495674136229636 | 7532686109197562341619642253209492566632693664199779087683130519631442763573037585626665004926950369939515991962315701063295122531092107261778945750796232 | [
[
5.106857,
5.106922,
0.000396
],
[
0.000599,
5.106718,
5.106949
],
[
5.10671,
0.000543,
5.107006
]
] | [
[
0.03360215,
0.18064038,
-0.03369726
],
[
1.26795681,
1.1887643,
1.53406501
],
[
2.61441151,
-0.21325161,
2.63639187
],
[
3.78070374,
1.35058398,
3.79135793
],
[
0.01344087,
2.66688687,
2.65088556
],
[
1.31164184,
3.965617,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2191/MD_9566369096056049535642191.json | data/MD/3777/MD_6485354029595300562943777.json | null | {"castep-file-name": "md_sample_dia.xyz-00363/eval.castep", "castep-run-time": 429.52, "in-file": "md_sample_dia.xyz@363", "hash": "6485354029595300562943777982723291023254654705462807772642201249929110946438447134103784088804793838927560538423090609128322154523968569627348978594190817", "id": "MD_648535402959530056294... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2946631661589449363292877 | 2946631661589449363292877177584376866815724593167094979821412823475452638371059082249530666871232419415586771680281783815904539807439074575109050106285595 | 2025-04-16T18:26:34 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,603.661756 | [] | [
[
0.1680223004162813,
0.0007014810885449166,
0.0011413079408729317
],
[
0.0007014810885449166,
0.17780032344858443,
0.0008991582334291418
],
[
0.0011413079408729317,
0.0008991582334291418,
0.1733785978984621
]
] | true | null | null | null | null | null | null | null | null | CO_4979327769728495132225662 | 4979327769728495132225662896347204463443392889679899112705914763661352786847694255361919850510270364973552321595749091058112536556347724587274410283947755 | 735222504051064695324582039304412573248897778282452017005571688014897365109370964778316129982827271152943664787282242139227069266629862877022010357793604 | [
[
4.608113,
-4.611838,
-2.507206
],
[
-4.608204,
4.611857,
-2.507407
],
[
4.608301,
4.611935,
2.507373
]
] | [
[
1.17439163,
-0.02122456,
0.98890304
],
[
-1.21233147,
0.02839577,
-1.01938007
],
[
3.52434093,
2.29392618,
2.11772898
],
[
1.15027615,
2.32602053,
0.35010747
],
[
-1.18326247,
2.29838693,
-0.2794968
],
[
-3.38996033,
2.3604703... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/0835/MD_8128678095692616729610835.json | data/MD/7603/MD_5764667716811278371067603.json | null | {"castep-file-name": "md_sample_bt.xyz-00318/eval.castep", "castep-run-time": 476.74, "in-file": "md_sample_bt.xyz@318", "hash": "576466771681127837106760375893363487962592244387127592558828103263523407221822080948915665065509695841323709606935387782312572292801427603533242526325882", "id": "MD_576466771681127837106760... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9466737521145204826622304 | 946673752114520482662230438378829403929234679917921357519987627793725775705272525957352907227673787240628051850356399028394905193518159152570791510710848 | 2025-04-16T17:52:48 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,069.464302 | [] | [
[
0.01752318535641935,
0.08829361898275928,
0.5500627991063494
],
[
0.08829361898275928,
-0.17489412912546728,
-0.25909881501873433
],
[
0.5500627991063494,
-0.25909881501873433,
-0.33067930403044865
]
] | true | null | null | null | null | null | null | null | null | CO_1182148808729781561453931 | 11821488087297815614539316605774969408305495115808946468816729737796652670403232691872807250221198231147619584186821287466145225649449253815118775400497792 | 11431961645577891801696822964828080745111145493930496614497798050891494924902709917892722274087015066772297837026542540309626227443760720283527816399240336 | [
[
16.325592,
-0.138008,
-0.637699
],
[
0.051209,
16.410314,
0.474721
],
[
0.119207,
-0.153161,
16.525819
]
] | [
[
12.27652805,
14.80990904,
15.2075994
],
[
1.4055085,
1.32225641,
0.93869542
],
[
2.9272892,
2.74431467,
-0.02601724
],
[
4.32900641,
3.99831004,
1.40214375
],
[
2.69320743,
0.16033087,
2.46787216
],
[
4.10233728,
1.16321557,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/3914/MD_1117743978662152690473914.json | null | {"castep-file-name": "vac215_md_rattlice.004.castep", "castep-run-time": 7459.0, "hash": "11177439786621526904739147522672320688563303516942141093055374464733565358250154048336406944954072514552854107819822749156527019254372685439082641861200901", "id": "MD_1117743978662152690473914"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_9478065238283359994668373 | 9478065238283359994668373295928102175274603875897576605431494063840618494027525684512459161208417712606864884970872857696845817048827616222342638195696832 | 2025-04-16T16:08:11 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,213.035276 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1300498945795834670987828 | 13004989457958346709878282251050268826951550473800721150852754043837977565323212947627870255140919425707636938437966126919228096740781934855145489620057407 | 717662696266503835828757440002767556772924114447916547529462238386842360299604176158508161853415160903155912556982785547543819871783014250659052374643536 | [
[
16.364362,
0.065262,
-0.05038
],
[
0.065131,
16.395357,
0.025919
],
[
-0.050454,
0.025965,
16.32826
]
] | [
[
34.00939192,
0.78668284,
23.92972469
],
[
32.47908202,
12.03200504,
23.18166005
],
[
37.47996562,
-0.45731144,
20.43654624
],
[
38.14379414,
0.83746942,
11.70140661
],
[
27.03197681,
10.13594703,
18.9509637
],
[
27.30963038,
1... | [
true,
true,
true
] | Si216 | 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,
... | 216 | 1 | 3 | [
1,
1,
1
] | [
"amorph"
] | null | data/MD/3376/MD_1586543831761403018983376.json | data/MD/3039/MD_6405027967940766001413039.json | null | {"castep-file-name": "./batch-2/aSi_1_00803.xyz-00000/eval.castep", "castep-run-time": 13959.99, "enthalpy": -35213.0353, "virial": [[14.9643293, -0.41893483, -10.02425039], [-0.41893483, 27.15026922, 9.67763527], [-10.02425039, 9.67763527, 19.55423861]], "hash": "6405027967940766001413039412185986583216160708718257545... | {"input": {"calculate-stress": {"calculate-stress": true}, "continuation": {"continuation": "default"}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fi... |
PO_2954657668641069643457281 | 2954657668641069643457281610325929077623899059722290230519373524898169175353005709414997488566396223725008620632221283170136754102673264865279085731521228 | 2025-04-16T20:10:06 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -650.306226 | [] | [
[
-0.001815165545573788,
-0.0007709890307744028,
-0.0010138852227096484
],
[
-0.0007709890307744028,
0.0007075759846214328,
0.000130060005429334
],
[
-0.0010138852227096484,
0.000130060005429334,
-0.003977243905118404
]
] | true | null | null | null | null | null | null | null | null | CO_1975123768371434753128051 | 1975123768371434753128051298489935115814048646056450295433295636514545047082776159054945425999994684196766031099192885284432566589135052697775704459723213 | 7479798840354409294593249973677154797568457040779781691301945678163578364541425773490549873860040190155410501075061606913906158715711501249238863806355865 | [
[
3.93627071,
-0.09301568,
-0.01246544
],
[
-0.01451129,
3.9738339,
0.04812894
],
[
0.0856577,
0.04899788,
3.85208266
]
] | [
[
0.04967264,
-0.01382556,
0.06476854
],
[
2.09138826,
1.91567259,
-0.0234139
],
[
2.09700894,
0.07674382,
1.89213733
],
[
0.05425496,
1.89274311,
1.89251539
]
] | [
true,
true,
true
] | Si4 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"fcc"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9492208379126177531381464 | 9492208379126177531381464806966974320442032824027720295021390578070695575664234510956845945053712293131370353126974236047686683939439371586763165836247224 | 2025-04-16T21:52:07 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,057.917238 | [] | [
[
-0.15676188257858267,
0.20030509316741615,
-0.7031147170513
],
[
0.20030509316741615,
-0.19794618781894535,
-0.4505061202550784
],
[
-0.7031147170513,
-0.4505061202550784,
-0.7141522226361524
]
] | true | null | null | null | null | null | null | null | null | CO_5991500742802318320719048 | 599150074280231832071904862049045867285407348853845339470414797737770690742456648157995551103647827582613131012581594748597472570944970422018876293519141 | 4887609042581552673412599914644080250564731100068111196523866507640495788922074574215386601819842450279986967926611099588248510803591802559787987926563333 | [
[
16.403045,
-0.284736,
0.445258
],
[
0.110938,
16.318439,
0.039702
],
[
0.290945,
0.412666,
16.855128
]
] | [
[
12.76785348,
15.27563245,
15.8233722
],
[
1.42226403,
1.59760851,
1.55099129
],
[
2.85917984,
2.730148,
-0.06105047
],
[
4.25995937,
4.11367643,
1.63090659
],
[
2.80218889,
0.11046123,
2.85648187
],
[
4.2446503,
1.44241041,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3461/MD_1925143453463463805723461.json | data/MD/2207/MD_1248358083014502721452207.json | null | {"castep-file-name": "vac215_md_rattlice.070.castep", "castep-run-time": 5782.38, "hash": "1248358083014502721452207972987636916121004148375613820412105193277940928681478259590327360003244080690766585964284884138684934508137070251157428258358537", "id": "MD_1248358083014502721452207"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 4]}, "nneightol": {"nneightol": 1.2}}, "hash": "1925143453463463805723461639373959065600082661579601074176640194134703001413882628836898021873118914767854282989068491833083295496027628428236817326221624", "id": "MD_19251... |
PO_9490582420306883223608285 | 9490582420306883223608285536302522677890770323670687379702697726759428471972089040532785915019276017843211423191375301199966307378312184506212707618216143 | 2025-04-16T21:12:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,830.087725 | [] | [
[
1.3365759722737305,
-0.00007440490545947179,
-0.0021575430917684752
],
[
-0.00007440490545947179,
1.3579008778780453,
-0.0003335232789336181
],
[
-0.0021575430917684752,
-0.0003335232789336181,
1.383881720226884
]
] | true | null | null | null | null | null | null | null | null | CO_3880173541572615069420926 | 3880173541572615069420926539916876361542475674543677994085571189432310531633934590744931898976167453724283243913375393462269043668082514916830999224178553 | 4634445715545575342432101571379998228578585300472227458841654854468604731174258263304713153988870783792058329722127213509568350767237957599766514351522946 | [
[
9.232944,
-9.231684,
-5.014824
],
[
-9.23314,
9.231894,
-5.015572
],
[
9.233074,
9.231618,
5.015185
]
] | [
[
1.24580937,
-0.0116187,
0.9154186
],
[
-1.20877517,
0.03764215,
-0.88002617
],
[
3.49759179,
2.39705789,
2.26277516
],
[
1.14515032,
2.34022004,
0.36056607
],
[
5.75298337,
4.65253507,
3.53398926
],
[
3.44478448,
4.67197169,
... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/2720/MD_1027323135682913674392720.json | data/MD/2022/MD_2194763458009818121802022.json | null | {"castep-file-name": "md_sample_bt.xyz-00035/eval.castep", "castep-run-time": 10496.14, "in-file": "md_sample_bt.xyz@35", "hash": "2194763458009818121802022258683300872106119499810386280473174198557480965787286160134624264214569057969972360902899835200525489227503448030799409315914330", "id": "MD_2194763458009818121802... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9489554512637374061610046 | 948955451263737406161004648701813942083420983616872985856748861735551686272631691549875960401999063127704217630448324898117552677806672772176759797413689 | 2025-04-16T16:03:53 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -4,390.660914 | [] | [
[
0.39270826438962353,
-0.0017831117761370845,
0.001174071557142522
],
[
-0.0017831117761370845,
0.3346953095172764,
0.003933511398295894
],
[
0.001174071557142522,
0.003933511398295894,
0.37492495658815694
]
] | true | null | null | null | null | null | null | null | null | CO_1017940072523670066250433 | 10179400725236700662504333541167410548773640728661183498485911067233395131332145143378754587203027912714355291142895078015976305113944484184068795172249595 | 10938713116835114278452626089537925732208789077988166759310610408934374449953356100764684233421758160807157249351568008340891495670378035823321046464913277 | [
[
3.693073,
-6.635075,
0.010557
],
[
3.679919,
6.592235,
0.006789
],
[
0.002583,
-0.050901,
7.066186
]
] | [
[
0.98925101,
-1.07473223,
-1.83703976
],
[
1.1946425,
-1.19275384,
0.48864062
],
[
1.01667236,
-0.93741856,
2.78580567
],
[
2.25826058,
1.03764701,
-1.85796441
],
[
2.34996013,
0.97533054,
0.51618949
],
[
2.47925406,
1.07971053... | [
true,
true,
true
] | Si27 | 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
] | 27 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2978725732114856506144966 | 2978725732114856506144966278894901088604016836960220248082580091479430314791371729035002194773158918845523075251419228488539120650695070643502989787108646 | 2025-04-16T18:21:17 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -324.870662 | [] | [
[
0.039301784324226735,
0.000268472897691655,
-0.007040235048722538
],
[
0.000268472897691655,
-0.0014270211974871927,
-0.0009121653512022087
],
[
-0.007040235048722538,
-0.0009121653512022087,
0.04711758929693153
]
] | true | null | null | null | null | null | null | null | null | CO_6143521028388318708820800 | 6143521028388318708820800964682642943790996381250737269579299548382759856060496964101397994848815955682681360356878762442951799301868328338528982292369013 | 3307935704883384677408858605031634728139448330302331126924073736260449971090748277123870777432860268671093614050329112461049015179243837894023696528577648 | [
[
2.180923,
-2.740376,
-1.145371
],
[
-2.283433,
2.651304,
-1.169718
],
[
2.128578,
2.585521,
1.334062
]
] | [
[
1.08224509,
-0.0462695,
0.72572367
],
[
-1.08224509,
0.0462695,
-0.72572367
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2979126210953456677903830 | 297912621095345667790383087168275645230520954308900591542974475861283634251248739007229544611041545216872941960934189343853104159047695323550953555327899 | 2025-04-16T17:08:55 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,793.761323 | [] | [
[
0.10498760106486257,
-0.00041290972007173107,
-0.0013433274284862166
],
[
-0.00041290972007173107,
0.09803334080706616,
0.0016897089027851579
],
[
-0.0013433274284862166,
0.0016897089027851579,
0.09621167847464324
]
] | true | null | null | null | null | null | null | null | null | CO_7856621671462928222377143 | 7856621671462928222377143096662040778637501639156959093498720514119759152759523441098355270628760515368599049737774863673975576133243591616436119593403650 | 3102793421602356714242358872877336382634683696923362302181868870902420383678352931628917755047281687129930994329587598596136939687585327824823808739984018 | [
[
7.160307,
-7.160305,
-3.944768
],
[
-7.160307,
7.160307,
-3.944771
],
[
7.160303,
7.160301,
3.944767
]
] | [
[
1.15442017,
0.02124405,
0.96614103
],
[
-1.19368729,
0.02534091,
-1.02964393
],
[
3.5743305,
2.42371119,
2.33983516
],
[
1.20298787,
2.34548604,
0.32990033
],
[
5.90021888,
4.7545109,
3.5944959
],
[
3.5796929,
4.78643268,
... | [
true,
true,
true
] | Si54 | 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,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/3435/MD_1964052968011167172163435.json | data/MD/6567/MD_4436271453726552824306567.json | null | {"castep-file-name": "md_sample_bt.xyz-00069/eval.castep", "castep-run-time": 3864.67, "in-file": "md_sample_bt.xyz@69", "hash": "4436271453726552824306567702064789296824026354300254648743599860590577043288242532010888877879669843692259440350014283915608796827144427568117560295274557", "id": "MD_44362714537265528243065... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2979026577493522795443191 | 2979026577493522795443191108041974532428180640931288469065972620246228142564637890514417158830827944310326776374409809123500416540007324523370747553500083 | 2025-04-16T21:23:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,062.772633 | [] | [
[
0.34364103754371794,
-0.1769906504180591,
0.3176148265388545
],
[
-0.1769906504180591,
0.548931074815494,
-0.10090951515649528
],
[
0.3176148265388545,
-0.10090951515649528,
-0.004911141130040386
]
] | true | null | null | null | null | null | null | null | null | CO_9208134372678401487961877 | 9208134372678401487961877247605157444924153658771442847076605149796492280175564451413796248085236739028067842088673127100991774390500750137685837554606340 | 11986479552373385301881713092625298345130988298246729609364197885457594979874611536796644511750104929146479950312682162295688521178253656620716344475565791 | [
[
16.282233,
0.198199,
0.313935
],
[
-0.023992,
15.938992,
0.010225
],
[
-0.58684,
0.110691,
16.494561
]
] | [
[
11.6418824,
14.61245791,
15.33548659
],
[
1.40558607,
1.02659831,
0.93954146
],
[
2.87440643,
2.56898609,
0.09302015
],
[
4.18104401,
3.88391496,
1.36769823
],
[
2.56396031,
0.09675941,
2.5622227
],
[
3.98426216,
1.30606843,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/2200/MD_3180293497439930808672200.json | null | {"castep-file-name": "vac215_md_rattlice.022.castep", "castep-run-time": 6999.4, "hash": "3180293497439930808672200276277625753461425149660810655391587317945614493520999691903228943155625963356120618533548049042414010322624557791163852023904413", "id": "MD_3180293497439930808672200"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_2985807522275876147830903 | 2985807522275876147830903983245380963764205685364401149371470109298037704739280970951671053345725532331490341627669725043431057113303944891064608909501779 | 2025-04-16T18:34:37 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,064.562483 | [] | [
[
-0.5868802528965227,
0.30935656472912126,
0.13755589660892398
],
[
0.30935656472912126,
-0.03948926109557671,
-0.05506887895789223
],
[
0.13755589660892398,
-0.05506887895789223,
-0.15179466492187624
]
] | true | null | null | null | null | null | null | null | null | CO_4281476235684149179744027 | 4281476235684149179744027858160493822153318791111681951701707459869647115702035635105122218127494363362846908022224089174330615104703991864771478098807059 | 7246944216218429672574076507008220485133080186136174396870710379163510793056137400163889407300225941531542924590564727763460319656262117151116966347718004 | [
[
16.769879,
-0.422275,
-0.336798
],
[
0.111801,
16.198519,
-0.148643
],
[
0.166757,
0.175338,
16.419943
]
] | [
[
12.9435598,
14.75692767,
14.58809145
],
[
1.18915555,
1.1978249,
1.57753926
],
[
2.80953264,
2.45154208,
0.0481746
],
[
4.35872822,
3.87011878,
1.33496542
],
[
2.80725774,
-0.0756496,
2.68091008
],
[
4.34578448,
1.28916787,
... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1920/MD_1197969353414874179011920.json | data/MD/5111/MD_2822109211092214287865111.json | null | {"castep-file-name": "vac215_md_rattlice.034.castep", "castep-run-time": 6167.87, "hash": "282210921109221428786511146444108373180176737253427972239774847462717609658044000905878800465729291690285711336127198710981843973027398916156204382994585", "id": "MD_2822109211092214287865111"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [4, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "11979693534148741790119203989800917219640337218882226287292053965954340453345261798283830415597537393476538979302149757886324196884018636061706337244576875", "id": "MD_1197... |
PO_2982794721084746447989648 | 2982794721084746447989648483542437663075384115002754010242298139733594291140239921826061507762694218814866998254863060830543489987043412286022491756714944 | 2025-04-16T20:10:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,873.152711 | [] | [
[
1.2670780403014106,
-0.006075081095079227,
-0.003728582243958306
],
[
-0.006075081095079227,
1.2678505420867516,
0.019338126894230614
],
[
-0.003728582243958306,
0.019338126894230614,
1.265189333612825
]
] | true | null | null | null | null | null | null | null | null | CO_6725466058983621184634214 | 6725466058983621184634214956587640472997714394323076779901438367672631833619045952039621569425594394913837050675429371824921757289915347013352158822750908 | 921757850211980371876673117339328174408686841287301302389250793752753996960119480478846469156622237494308027629050390388404089483174579906186474999574702 | [
[
10.47938,
10.481145,
-0.001311
],
[
-0.00305,
10.482885,
10.481035
],
[
10.483069,
-0.005001,
10.482986
]
] | [
[
-0.13482575,
0.02618511,
0.04256192
],
[
1.32071112,
1.29609929,
1.2909152
],
[
2.63157287,
-0.06889566,
2.52664398
],
[
3.91696595,
1.23738719,
3.8706617
],
[
5.20973761,
-0.05859406,
5.24890152
],
[
6.64454935,
1.28296071,
... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/9989/MD_1120552156058921976209989.json | null | {"castep-file-name": "md_sample_dia.xyz-00029/eval.castep", "castep-run-time": 696.82, "in-file": "md_sample_dia.xyz@29", "hash": "11205521560589219762099892720314931907349107072887454074394581856110530320558214299177541306082308986158658480990527717885384851860875532398469917253698907", "id": "MD_112055215605892197620... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_2970268843200019608816119 | 2970268843200019608816119921193093314355434350621166910602342201134733134112227716204370537953150535625796226160479658509577567787949388691077244541427695 | 2025-04-16T21:56:50 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,607.201587 | [] | [
[
0.08556120294125316,
-0.0019458005188237985,
0.0027397666668036802
],
[
-0.0019458005188237985,
0.05275973678719155,
-0.0163706193558757
],
[
0.0027397666668036802,
-0.0163706193558757,
-0.004764899200806014
]
] | true | null | null | null | null | null | null | null | null | CO_6162134864027930864539929 | 616213486402793086453992929595564200305007017835635153734235551884795640729813108780763869927488356395804205017845836631396147929698000029695009085343024 | 10954414745718429857909100837404329196512773345208324334607088404728986573075020084857420070113730732635555848312554346137354329973206507430911185118161979 | [
[
3.82603151,
-0.02585223,
0
],
[
-0.00288115,
5.38417763,
0
],
[
0,
0,
-15.78664356
]
] | [
[
0.8496707,
0.78617159,
-14.52188082
],
[
0.95230411,
2.13658413,
-1.14674179
],
[
2.8812513,
3.59674219,
-1.17027967
],
[
2.77758536,
4.83365613,
-3.09323494
],
[
0.8241964,
0.60867188,
-3.21914921
],
[
0.74377043,
2.05871683,... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"decohesion"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2991889938139423214432725 | 2991889938139423214432725732247746895457006985167383833911828578292018306990356820867485927564522096728770249443868122782276246773136104291132354842187858 | 2025-04-16T21:43:25 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,211.993204 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2616547417883430777597481 | 2616547417883430777597481857338994442428232895013679935506684810294448813029146302292492131596104358774763408337370356080158873344982193509965323963129851 | 4024037970856154728680444889136292409252419006418395451733857623676611881997267964676848636528823014919830128226063335314787212176218910513938717307149749 | [
[
16.370058,
0.114936,
0.017607
],
[
0.114771,
16.476847,
0.091907
],
[
0.017436,
0.091625,
16.298915
]
] | [
[
34.58627229,
-0.78188372,
25.37142395
],
[
33.13703325,
10.44346658,
24.68745603
],
[
38.00312024,
-2.10263921,
21.94796181
],
[
38.73228864,
-0.84685665,
13.27773507
],
[
27.5639281,
8.28648904,
20.51095125
],
[
27.84536674,
... | [
true,
true,
true
] | Si216 | 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,
... | 216 | 1 | 3 | [
1,
1,
1
] | [
"amorph"
] | null | data/MD/8222/MD_8185264193910493979858222.json | data/MD/0414/MD_9329191518217230282660414.json | null | {"castep-file-name": "./batch-2/aSi_2_01081.xyz-00000/eval.castep.1", "enthalpy": -35211.9933, "hash": "9329191518217230282660414200588678057423121396097187358054009962453122271765523925719913125168775586585393380388862572461700678369795996372702319073884011", "id": "MD_9329191518217230282660414"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "nneightol": {"nneightol": 1.2}}, "hash": "81852641939104939798582225369622254502951145995198545431975255781037767440444864434993788232662202038736402729894978896134639057843... |
PO_9519485595795218098789339 | 9519485595795218098789339849682833797235473810711085217524420204361189075468216907924546340920100425519842802561063946234501683516939771540678961118818996 | 2025-04-16T18:28:43 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.562064 | [] | [
[
-0.019430985882477308,
-0.00024268335647405296,
-0.0026808101205816823
],
[
-0.00024268335647405296,
-0.015754847856534145,
-0.0006201418040314971
],
[
-0.0026808101205816823,
-0.0006201418040314971,
-0.01963838873412676
]
] | true | null | null | null | null | null | null | null | null | CO_1298583267395578180262537 | 12985832673955781802625371174427830532369248034983965417679828317038543462921559121799380064706424923013422758309869442336703632309420543838130936689480861 | 2529099790727705304418766451322611317628545572535338318657965728784027638939716173706911528236597181503850960256657101881946342717345505583620130138595602 | [
[
4.816529,
-4.85195,
-2.675292
],
[
-4.828748,
4.853258,
-2.698618
],
[
4.826948,
4.8502,
2.69636
]
] | [
[
1.17213847,
0.00751738,
0.97565632
],
[
-1.20593605,
-0.01462383,
-0.95598755
],
[
3.56329442,
2.37615661,
2.3454225
],
[
1.16788647,
2.46747575,
0.39571727
],
[
-1.16378376,
2.47785977,
-0.40930031
],
[
-3.65984527,
2.4337842... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8110/MD_5810854712828693415648110.json | data/MD/9459/MD_2219096139241322479499459.json | null | {"castep-file-name": "md_sample_bt.xyz-00178/eval.castep", "castep-run-time": 657.72, "in-file": "md_sample_bt.xyz@178", "hash": "2219096139241322479499459287857376889026166948920337481648550089009825398040425923980288205611590433978489400089014358832037828048265473994138492536765651", "id": "MD_22190961392413224794994... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9514033971924510310742814 | 951403397192451031074281493557613319559190491914648401207684852632131558997866879833553667924741970289888113436344906776226932353944820365465832862240728 | 2025-04-16T16:52:26 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -5,208.735656 | [] | [
[
0.08488513840134047,
-0.056809781654754254,
-0.034119278355656306
],
[
-0.056809781654754254,
0.050185341526111975,
0.029988932728283634
],
[
-0.034119278355656306,
0.029988932728283634,
0.06824650308865624
]
] | true | null | null | null | null | null | null | null | null | CO_1914735623252610140769261 | 1914735623252610140769261644447264848804049814764865698531706488372636059510446278640247282489089786596247855638246808846744065059265561357650913125111880 | 550970674060056415390446212650495463004899003194046799593707010647798828148888316121281089168129635959808403863986119174296105013667047378742650362725189 | [
[
5.40125547,
-0.01470817,
0
],
[
0.04992299,
5.44249698,
0
],
[
0,
0,
24.96
]
] | [
[
0.84967166,
0.78617138,
0.86476416
],
[
2.31230508,
2.13658768,
2.136576
],
[
3.67792067,
3.59674129,
0.7530432
],
[
4.93425475,
4.83365811,
2.11343808
],
[
3.54419609,
0.60866999,
3.3475104
],
[
4.82377205,
2.0587169,
4.9... | [
true,
true,
true
] | Si32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"decohesion"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9517429569207510895050925 | 9517429569207510895050925401951369315486780855789248889784664879108745903330289847875798190429804156153610952928496687389433179415037333970956402789427907 | 2025-04-16T16:55:04 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,421.020323 | [] | [
[
0.035959745294018956,
-0.0017913392086366412,
0.0009835783268470973
],
[
-0.0017913392086366412,
-0.011641849817210864,
0.00016453548040688026
],
[
0.0009835783268470973,
0.00016453548040688026,
-0.022774798125427743
]
] | true | null | null | null | null | null | null | null | null | CO_5402994010094451423998342 | 5402994010094451423998342982255605524166532910331573233514820692754191146278245016236122542294948643817588740053609398511228324441629855293797800316370532 | 7693591359791482118789117652564360134103541484535683717565180051366898095636914029946960602392168828470738380817179916969632748143788687973814654002003409 | [
[
5.233441,
-9.312873,
-0.000432
],
[
5.262954,
9.329703,
-0.002065
],
[
-0.002392,
-0.000811,
9.933035
]
] | [
[
0.01086184,
-0.02304235,
-0.01282412
],
[
0.02479866,
-0.02362153,
2.45714081
],
[
0.05100411,
0.0925784,
5.02604552
],
[
0.00408272,
-0.03241521,
7.48559615
],
[
1.33449356,
2.33114332,
-0.02264146
],
[
1.28032459,
2.33533493... | [
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
] | [
"sh"
] | null | data/MD/5903/MD_3607892264153497911655903.json | data/MD/0429/MD_6718006754693014416910429.json | null | {"castep-file-name": "md_sample_sh.xyz-00000/eval.castep", "castep-run-time": 3928.12, "in-file": "md_sample_sh.xyz@0", "hash": "6718006754693014416910429152549938180915157804390001477601528298313816854295907577195123688390859621687586590981119618365565225920921307545326806373921896", "id": "MD_671800675469301441691042... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9518910251806220790418268 | 9518910251806220790418268921954958051405836563871850658350360573455431753032450298823325168079746270614958322719904467840320294082559172470466344179401070 | 2025-04-17T17:56:16 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.290601 | [] | [
[
-0.0033340768618460672,
-0.0018977058836883009,
-0.0008434650602536117
],
[
-0.0018977058836883009,
-0.009965380715658986,
-0.0022879562417841516
],
[
-0.0008434650602536117,
-0.0022879562417841516,
0.02867018492447097
]
] | true | null | null | null | null | null | null | null | null | CO_2600731820989883734492616 | 2600731820989883734492616150339254758329105818201662563365330938806276354645616576969233871264017795838668596267166224701452153633805198057098502064664452 | 5824812065712152227608327386272740262166607569636550630025790959134227374126398482719823389843379380657872887604279923860407089878347996838201068398048493 | [
[
2.394776,
-2.619661,
-1.159337
],
[
-2.486624,
2.529807,
-1.163389
],
[
2.657275,
2.790312,
1.328223
]
] | [
[
1.29853056,
0.11377103,
0.82031472
],
[
-1.29853056,
-0.11377103,
-0.82031472
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9523474678214595898504090 | 9523474678214595898504090463344521333596440377695644290370766099013848798753550015758012375994769085475377467005516202513580054304050337935755167373392724 | 2025-04-16T18:27:12 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.769283 | [] | [
[
0.0025062655064801704,
-0.0014447782909503305,
0.003532881410523701
],
[
-0.0014447782909503305,
0.0039456948241096195,
-0.0023595089024032773
],
[
0.003532881410523701,
-0.0023595089024032773,
-0.002128129917597659
]
] | true | null | null | null | null | null | null | null | null | CO_9363650189759541552401209 | 9363650189759541552401209438262977160820753853021165264791117093944453766444606526112158069885150293319014023725095771473812950002489845673754167124693424 | 12039281999184804094309840499942578419046355217473454455685225970894112624381991601325926811356122341731083084426474389923918205759814000237430811429074019 | [
[
2.613552,
0,
0
],
[
-1.163787,
2.228628,
0
],
[
-0.237056,
0.12535,
2.542782
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_2994545496505003810333404 | 2994545496505003810333404068525308160810425847354062735638656438570629313968971608561305137661983322333254243723018216801004454850039420262438114535115917 | 2025-04-16T17:23:23 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.217733 | [] | [
[
0.001626536279563717,
0.00036993480762692203,
-0.0005266071100068321
],
[
0.00036993480762692203,
-0.0006597170288705289,
0.00017924534428457938
],
[
-0.0005266071100068321,
0.00017924534428457938,
0.00009412882327835801
]
] | true | null | null | null | null | null | null | null | null | CO_9025241897288205116648040 | 9025241897288205116648040859589870309250502478130545461701356573482139572750512133720207525579635989529029956752152156112145674560597059317429674271783657 | 8024471675721548760251702758607533202726841298346398948700588595441151395241799162167043575117843384871649173817946193319743446436603157416366663481957354 | [
[
2.6299274,
-0.04785825,
0.02537445
],
[
-1.34458935,
2.38297248,
-0.03721523
],
[
0.15473137,
0.06351954,
4.71246185
]
] | [
[
0.04967193,
-0.01382617,
0.06477062
],
[
0.15230254,
1.52521885,
2.30292071
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_3002355863442613865241090 | 3002355863442613865241090036081913116200908078582306953677487862100941251951858685689536046666698000498886966368552471866163927995936089370437707750765889 | 2025-04-16T21:22:14 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,809.001442 | [] | [
[
0.35609577470623893,
-0.0045257054096691516,
0.003859960268869753
],
[
-0.0045257054096691516,
0.3561688150305582,
0.008180475878780218
],
[
0.003859960268869753,
0.008180475878780218,
0.3562679861818141
]
] | true | null | null | null | null | null | null | null | null | CO_9000858600475164942430315 | 9000858600475164942430315570479296656056936113813446192490499506427854045049023547620918419789181187381461256766668440980333418903532041661608794365002278 | 3084855961919534030099026548722290647399850465416718109495710770706391563127402921205929799938168750483343453463020792258710770064643627483254248765170411 | [
[
7.963926,
7.963926,
0.000001
],
[
0,
7.963928,
7.963928
],
[
7.963927,
0,
7.963927
]
] | [
[
0.01981425,
0.01822942,
-0.0305098
],
[
1.34036068,
1.3167955,
1.29698142
],
[
2.64898529,
0.01416783,
2.65665455
],
[
3.97643645,
1.34943168,
3.97173002
],
[
5.30419041,
0.00189541,
5.27102862
],
[
6.62860731,
1.30848117,
... | [
true,
true,
true
] | Si54 | 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,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6773/MD_1201851327368333822876773.json | data/MD/2220/MD_1054785786724368289612220.json | null | {"castep-file-name": "md_sample_dia.xyz-00086/eval.castep", "castep-run-time": 402.88, "in-file": "md_sample_dia.xyz@86", "hash": "10547857867243682896122202074281288092558581649586138934661889478801075301828748575670427523846728852866144047496490253435653668556441947867240709049932428", "id": "MD_105478578672436828961... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3002538973937866451741974 | 3002538973937866451741974090977790766978403414065502624808122548188683274676434932357366321853334437985198521231542029513987523067291852381461194843259708 | 2025-04-16T16:32:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,876.980323 | [] | [
[
1.0346641558608367,
0.0008864112617564418,
-0.00931052432443533
],
[
0.0008864112617564418,
1.0362413009565743,
0.003251212776653194
],
[
-0.00931052432443533,
0.003251212776653194,
1.0391328557576216
]
] | true | null | null | null | null | null | null | null | null | CO_9338170961620582122125868 | 933817096162058212212586852289461645960761563104191832057405801457614683559120096411751530554245996485957410311966008221772010192682541668723297651509070 | 3463966506606134511023628391532104460771509091702887958072058030139656865238883099029544852012617976198234142170361386182666636375078865727887746240957640 | [
[
10.552418,
10.552431,
0.000494
],
[
-0.002979,
10.555904,
10.554364
],
[
10.554995,
-0.002082,
10.553466
]
] | [
[
-0.00343979,
-0.00505459,
0.00680685
],
[
1.37113767,
1.36058832,
1.32475989
],
[
2.65491615,
0.01303728,
2.61699591
],
[
4.00241696,
1.26447275,
3.98563121
],
[
5.29364597,
-0.00112622,
5.32933217
],
[
6.58401364,
1.32339708,... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/5354/MD_1123872200168681272535354.json | null | {"castep-file-name": "md_sample_dia.xyz-00024/eval.castep", "castep-run-time": 754.44, "in-file": "md_sample_dia.xyz@24", "hash": "11238722001686812725353546849166782180265687137238848480378140632819184338816085111059776279780696866122469304182852752706907364222797916043796035252466347", "id": "MD_112387220016868127253... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3008410509064226391522581 | 3008410509064226391522581396093724136896458660845876888331372801353754485101849795360117144613725787179879590765966615371108504687596816361910912506931403 | 2025-04-16T21:44:51 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,603.205735 | [] | [
[
0.18658038734252386,
0.00009011353562749479,
0.002815228946324168
],
[
0.00009011353562749479,
0.20186779447481001,
0.0030185244480631485
],
[
0.002815228946324168,
0.0030185244480631485,
0.19576757944663176
]
] | true | null | null | null | null | null | null | null | null | CO_6701010701522160608161154 | 6701010701522160608161154168667335034413298414978724429882925619899652725977522834221062783500087961385399156598863813481012853958560083539051192944008527 | 1751196078692765762775011471738319390840089636258849866979447876004727240838395671640908479717895292911917547678361299172321363344800782055015962662911322 | [
[
4.59101,
-4.58937,
-2.492323
],
[
-4.591049,
4.589393,
-2.492438
],
[
4.591179,
4.589499,
2.492395
]
] | [
[
1.21303506,
0.08670297,
0.89290193
],
[
-1.10222826,
0.03967878,
-1.02724345
],
[
3.41433701,
2.34288585,
2.17732949
],
[
1.15205659,
2.37148694,
0.33489161
],
[
-1.19099184,
2.25584405,
-0.26227317
],
[
-3.47974828,
2.3457460... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/0835/MD_8128678095692616729610835.json | data/MD/3154/MD_9196880308517401106483154.json | null | {"castep-file-name": "md_sample_bt.xyz-00340/eval.castep", "castep-run-time": 433.18, "in-file": "md_sample_bt.xyz@340", "hash": "9196880308517401106483154128234355584001505131632394325043178823811401985927281080223518106138234116467989166618800020556637970192834904376899971526428019", "id": "MD_91968803085174011064831... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3001049180066052659182611 | 3001049180066052659182611312831575365736704534866034500128954471684577163398048775566385914038062235447215212830129061884164281121128416243282914080758737 | 2025-04-16T20:05:02 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.88901 | [] | [
[
0.29733888524857444,
0.01304053125526671,
-0.009275478313108588
],
[
0.01304053125526671,
0.29525567016687304,
-0.005383172109759948
],
[
-0.009275478313108588,
-0.005383172109759948,
0.295752717676905
]
] | true | null | null | null | null | null | null | null | null | CO_1327855049837437017787235 | 13278550498374370177872351557475709340132260323369289090859747938866140492014443512110694304588002061467194558042221083267664388327157946144502229745517103 | 10955232282468826190782989389793827998955814772189808900959103807990523471532271800147834067598691289478168656254613579290396072501224241224697381558970010 | [
[
5.085008,
5.085001,
-0.000073
],
[
-0.000042,
5.08497,
5.084975
],
[
5.084967,
-0.000031,
5.084965
]
] | [
[
-0.07919392,
-0.0070173,
0.0001329
],
[
1.26423515,
1.27600256,
1.18943599
],
[
2.36662331,
-0.06257138,
2.57427578
],
[
3.78392807,
1.19509518,
3.68038772
],
[
0.11048694,
2.62499463,
2.47568944
],
[
1.36333022,
3.84263046,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2191/MD_9566369096056049535642191.json | data/MD/5487/MD_3228590922111186374345487.json | null | {"castep-file-name": "md_sample_dia.xyz-00367/eval.castep", "castep-run-time": 441.58, "in-file": "md_sample_dia.xyz@367", "hash": "3228590922111186374345487132291911215362558805632377656391581085615303278798144594473170836564533951198100721775441256619508463242795556221513080533882775", "id": "MD_322859092211118637434... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9542038759653704875973543 | 9542038759653704875973543677904504593415621163371506768494017967935532817262671782500065247352753040532510097021372719796222536150261274080900760443378930 | 2025-04-17T18:48:22 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.740207 | [] | [
[
0.0032558520279713722,
0.0012769815596100852,
-0.0007832719462435936
],
[
0.0012769815596100852,
0.0066184338619953475,
-0.004175819265580935
],
[
-0.0007832719462435936,
-0.004175819265580935,
0.008605106216763988
]
] | true | null | null | null | null | null | null | null | null | CO_8720983628819991058464963 | 8720983628819991058464963112443227911800191650500389183253530408672629349078637394293632627503779216563726926443106241420080002034372248671287689560538991 | 11340686855758095944260387774410132391292851598911154009350743819213337374474733075901522805736347776342969600885834366258155627114827608961659650811022936 | [
[
2.718218,
0,
0
],
[
-1.439088,
2.144691,
0
],
[
0.036647,
0.233819,
2.390633
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9550690914546994465442265 | 9550690914546994465442265394605699731151369472468738821782069581111090683433867277758653253863383736621862290082331833081123763498374286109370922460199509 | 2025-04-16T19:07:32 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,874.238169 | [] | [
[
1.2126352680954062,
-0.013291792567392829,
0.009931969605232677
],
[
-0.013291792567392829,
1.2134148033125511,
-0.02255049850993307
],
[
0.009931969605232677,
-0.02255049850993307,
1.2150051778486168
]
] | true | null | null | null | null | null | null | null | null | CO_7061451574865151586993590 | 706145157486515158699359079886850890669984981459121110832415329603278686334556394510779354375076201857273171147819944076785552024368446944015234971050702 | 12093842162050391035690598358414475529359057107504607658719466035371279061500398801315965744502378666440143793780550866040347077767669741353706125471908711 | [
[
10.496202,
10.497403,
-0.002228
],
[
-0.005921,
10.501097,
10.499791
],
[
10.498774,
-0.004801,
10.498669
]
] | [
[
-0.09788408,
-0.01210157,
0.02387304
],
[
1.21901765,
1.29731496,
1.32053335
],
[
2.62780625,
0.0178911,
2.61312587
],
[
3.98375444,
1.28110479,
3.92472438
],
[
5.25210769,
-0.03519881,
5.25993064
],
[
6.56733981,
1.29864501,
... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/0997/MD_5931044687996495401920997.json | null | {"castep-file-name": "md_sample_dia.xyz-00028/eval.castep", "castep-run-time": 708.02, "in-file": "md_sample_dia.xyz@28", "hash": "593104468799649540192099798829841031553446947200127633344537728619367962926175303898102025014712433288532715499907354414368969818089418440862821342223195", "id": "MD_59310446879964954019209... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3025144743820742936041342 | 3025144743820742936041342332533863133777374741675924246493178783122246014946593038099473361067275955029952309867805808098261160991780004965665860941417055 | 2025-04-16T16:45:12 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.523827 | [] | [
[
0.028302362680437884,
-0.0006404739569147007,
-0.0006596606056280309
],
[
-0.0006404739569147007,
0.031394862118811914,
0.0005409909798628863
],
[
-0.0006596606056280309,
0.0005409909798628863,
0.028207942628343714
]
] | true | null | null | null | null | null | null | null | null | CO_1084382417685841333496512 | 10843824176858413334965127827712266781743412958505919671611695356520306694277806001243512132270552311850538919036327367334403241177447863457402822253944125 | 969180492855011065443088745514912539116853072298482983933902937004854782424955505767548011999683080740863977858843716805985936192882283359012799304969919 | [
[
4.773957,
-4.774081,
-2.630042
],
[
-4.774014,
4.774169,
-2.630304
],
[
4.77409,
4.774157,
2.630146
]
] | [
[
1.19329151,
-0.04406725,
0.95615789
],
[
-1.17713615,
0.06270585,
-0.96437994
],
[
3.5894265,
2.43239391,
2.22880482
],
[
1.19942415,
2.35973434,
0.33007914
],
[
-1.18760887,
2.39597674,
-0.33791935
],
[
-3.56786351,
2.3741162... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8110/MD_5810854712828693415648110.json | data/MD/8258/MD_5725041609036880195718258.json | null | {"castep-file-name": "md_sample_bt.xyz-00188/eval.castep", "castep-run-time": 353.31, "in-file": "md_sample_bt.xyz@188", "hash": "5725041609036880195718258949697900178980144891494506160576739557058165057760718738195083184194905848863260780813297607141401912928891138248813863380865005", "id": "MD_57250416090368801957182... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9554244624777564503416788 | 9554244624777564503416788935593880290482200583287495744176943411845956390883498206315255825447124887409425276036859059665201220224484597607801359109786219 | 2025-04-16T17:35:49 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -325.990988 | [] | [
[
0.026065633437559143,
0.00015904226581009914,
0.000479014604280512
],
[
0.00015904226581009914,
0.027634386262541073,
-0.008218261912613224
],
[
0.000479014604280512,
-0.008218261912613224,
0.016832684018653232
]
] | true | null | null | null | null | null | null | null | null | CO_1180879668586612034191186 | 11808796685866120341911862088604145848918061154070939464685618927579677410188326555392717011814424160762065823372155396599900025731705388557532911042712647 | 2405577203033868650699111399675714367147533934023109485288356963362986022572462491057744732225880098640777166410070988927181920096087825567651055063502968 | [
[
3.663021,
0,
0
],
[
1.847916,
3.155815,
0
],
[
1.818765,
1.367118,
3.042295
]
] | [
[
0,
0,
0
],
[
1.82656254,
1.05456689,
0.74569084
]
] | [
true,
true,
true
] | Si2 | Si | A | [
"Si"
] | [
1
] | [
14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2817/MD_7296217560955326331392817.json | data/MD/6592/MD_2030701126120020811766592.json | null | {"castep-file-name": "md_sample_dia.xyz-00461/eval.castep", "castep-run-time": 73.28, "in-file": "md_sample_dia.xyz@461", "hash": "2030701126120020811766592163964476251091954901141806716525987519006583484291277738067805493626995619993619571991344449844838105534053268383895056450809147", "id": "MD_2030701126120020811766... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9555233986970513464692090 | 9555233986970513464692090357023778088603449757797456875371589876451155367133841134868183030176760031019416032192649609028455430731027351083875551923529103 | 2025-04-16T20:12:06 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -652.378265 | [] | [
[
0.01574800691287181,
0.012606174087046073,
0.004303634449838054
],
[
0.012606174087046073,
0.0004994675303653014,
-0.0006214998315871069
],
[
0.004303634449838054,
-0.0006214998315871069,
0.007698857067232023
]
] | true | null | null | null | null | null | null | null | null | CO_1026540574205489296312574 | 10265405742054892963125747424302665438685163560645345467560311726168925035794310983885449196891359719301636587805780679247847295723113296738736678790545179 | 1021125847008459968671639107061940568962219342479057435278635883732053427312996397238430075106967506487890123813331353557119911631065070075696329864681673 | [
[
1.95816613,
-3.29518453,
-0.05783092
],
[
1.85820311,
3.23422201,
0.04213138
],
[
-0.07236303,
0.04685711,
6.38331312
]
] | [
[
1.9721005,
1.09608893,
0.46492135
],
[
2.07473297,
-1.13333176,
3.55472076
],
[
2.08035046,
1.18666008,
2.73087912
],
[
1.97668582,
-1.15625703,
-0.44672694
]
] | [
true,
true,
true
] | Si4 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"hex_diamond"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9555583042594477433184555 | 9555583042594477433184555706557962562255699267896112393139621857834593203986891981422266021484723297493515175664919553878998756440769720130511945874519894 | 2025-04-17T17:45:49 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,603.672439 | [] | [
[
0.17451035121233496,
0.0009174488510923601,
-0.00003961891540291286
],
[
0.0009174488510923601,
0.17029576449802605,
0.0008567020528077848
],
[
-0.00003961891540291286,
0.0008567020528077848,
0.1700635824806563
]
] | true | null | null | null | null | null | null | null | null | CO_4477626504967838550640689 | 4477626504967838550640689312076312437736205536692362448871270995308872999121018768102525883036582361441900208431226100263180610504358924636100103215013632 | 5346605951921085929462058904375161719513410051805046334216221092084353985792684424583772847771217912638462803232249607433370498511315516205995301142591028 | [
[
4.609243,
-4.615566,
-2.508791
],
[
-4.609433,
4.615606,
-2.509211
],
[
4.609677,
4.61581,
2.509139
]
] | [
[
1.1799255,
-0.04687153,
0.89920563
],
[
-1.17831363,
0.07300252,
-1.07720183
],
[
3.42111639,
2.29920758,
2.2439936
],
[
1.20843701,
2.2556844,
0.31852312
],
[
-1.11283972,
2.31266418,
-0.29741681
],
[
-3.50040548,
2.30634355,... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/0835/MD_8128678095692616729610835.json | data/MD/4768/MD_4528436829474099725044768.json | null | {"castep-file-name": "md_sample_bt.xyz-00324/eval.castep", "castep-run-time": 473.06, "in-file": "md_sample_bt.xyz@324", "hash": "4528436829474099725044768763175130789302572761167342992207033082853219871590943078516016462563759226082911908397043353450868727347612512816056361206236797", "id": "MD_45284368294740997250447... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3031348846019601261352550 | 3031348846019601261352550410486055789546696033410527589875276228732325435995878218261470039084946686430254626825249636616421739587930608042179106418973263 | 2025-04-16T18:31:03 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,264.260431 | [] | [
[
0.04134572202590462,
0.005515450909268442,
-0.019660853985168824
],
[
0.005515450909268442,
0.04117856891898544,
0.05337758439971364
],
[
-0.019660853985168824,
0.05337758439971364,
-0.02326722429727268
]
] | true | null | null | null | null | null | null | null | null | CO_1234409519828530927875693 | 123440951982853092787569389517818416608292169548313388598717437150926207794592303411061487126427051463311816812282280101596840550835951421079232491508042 | 13163185230911429127535549490102026011532836504590317484747212416551923003941978388447781956417453739586345486475820655587906217724895601597901371266291761 | [
[
10.880255,
-0.100213,
0.078829
],
[
-0.095253,
10.869643,
-0.023283
],
[
0.078002,
-0.026385,
10.900168
]
] | [
[
7.49744586,
9.51273927,
11.49489724
],
[
0.73403305,
0.09203488,
2.03190584
],
[
3.5554725,
2.73101596,
1.92635699
],
[
4.86963372,
4.11540722,
3.29442721
],
[
3.35570769,
-0.04184175,
4.62597252
],
[
4.58160357,
1.21714164,
... | [
true,
true,
true
] | Si63 | 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,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/7803/MD_8017665647988161196967803.json | data/MD/5521/MD_4482839711374562537435521.json | null | {"castep-file-name": "dia64_vacancy_sample.93.castep", "castep-run-time": 3183.99, "hash": "4482839711374562537435521954089069011407618389044071406859388851756072596247759271641049308299279466995718765103740116060355876617684196929657134886401663", "id": "MD_4482839711374562537435521"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [7, 7, 7]}, "nneightol": {"nneightol": 1.2}}, "hash": "8017665647988161196967803701649156056142133368306108455379076865104357651311042322843397803225416204047986776087940346390738064583776277363012419315261601", "id": "MD_801766... |
PO_3030804959466605890470308 | 3030804959466605890470308840713504616726877705485030680079894375644652659359970451412880505374464151984404301574643489614561147574922094977151220149913533 | 2025-04-16T21:38:17 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.776422 | [] | [
[
-0.0002756344052626935,
-0.0007143656854938424,
0.0005734804690516678
],
[
-0.0007143656854938424,
0.00290300703406694,
-0.0019846501058118546
],
[
0.0005734804690516678,
-0.0019846501058118546,
0.009529848208854852
]
] | true | null | null | null | null | null | null | null | null | CO_4208431430600113120402222 | 4208431430600113120402222621155719581347372549567644213760828132886717446680481809061699223227827516807772238673717368889700560841329622667019239150539727 | 2188147988927230739992668910468478098445740083918545964446161401541380344032744095234908376365720461972871356930008328206306674286962847670274265550061911 | [
[
2.849544,
0,
0
],
[
-1.378096,
2.16173,
0
],
[
-0.037303,
0.09403,
2.364586
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_3035759273943389045772401 | 3035759273943389045772401563579144764460941365057578653751810033327474892496399385034565253185267415125951482173665095199346159524756335047521662647139831 | 2025-04-16T17:38:31 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -4,387.597827 | [] | [
[
0.44942048876013657,
0.0035936362603550486,
-0.01316552727468185
],
[
0.0035936362603550486,
0.44008943261694106,
0.0031854415635222833
],
[
-0.01316552727468185,
0.0031854415635222833,
0.5592217414535875
]
] | true | null | null | null | null | null | null | null | null | CO_9211554264497716054486025 | 9211554264497716054486025526943291843394188946002700940978436484017337707310026920277398353478298559165049044383997753805684343689606214221509765985674778 | 4831646994269668491269671319168421691710410398150400531681725171062763793934182916997741956055452748133103745823823518525778067505959283097801550750105856 | [
[
3.741227,
-6.446905,
0.036201
],
[
3.679452,
6.435253,
0.011891
],
[
0.074164,
0.016441,
6.898679
]
] | [
[
-0.42391742,
-1.08220974,
0.34691259
],
[
-0.30761676,
-1.23169173,
2.77804466
],
[
-0.38685937,
-1.2421993,
-1.83715058
],
[
0.90787447,
0.95305588,
0.6526837
],
[
0.82172108,
0.84442255,
2.92300351
],
[
0.74365989,
1.0293622... | [
true,
true,
true
] | Si27 | 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
] | 27 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9577822831218577806171449 | 9577822831218577806171449377504024848602289685204523752419450454234360860534011772171521580323330428991665241453561385754796961878503815692524584237511324 | 2025-04-16T16:29:57 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.704259 | [] | [
[
0.00006573682241562765,
-0.001567505084892573,
0.002413385609177902
],
[
-0.001567505084892573,
0.0014566184337621313,
0.003697370142027228
],
[
0.002413385609177902,
0.003697370142027228,
-0.0025301455203958
]
] | true | null | null | null | null | null | null | null | null | CO_6207629012449354659268807 | 62076290124493546592688077225180278917522620146408655225943717260964554031226836539304528544474492703798137943771573279936652080020630427981652234659831 | 10495520334337132184832210235678181192404418604660491159044605141889706842468188798842887150311383457031577949331572341703827735063383010145612893354620562 | [
[
2.760424,
0,
0
],
[
-1.222788,
2.177662,
0
],
[
-0.337363,
-0.402422,
2.545846
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9567516769479955496925870 | 956751676947995549692587097324495478272563249315808790619771715445062532709295318686874707925706153931671957179346056181886165876959717470704157684435385 | 2025-04-16T16:51:20 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,609.016489 | [] | [
[
0.16051627570971982,
-0.0056794317691743965,
-0.0009314146022520714
],
[
-0.0056794317691743965,
0.1604767916733291,
-0.010022354272016601
],
[
-0.0009314146022520714,
-0.010022354272016601,
0.1610717921792808
]
] | true | null | null | null | null | null | null | null | null | CO_1150701703968735105924213 | 11507017039687351059242135102062917260215690586523225456030649679248029352529589980682455878477994571251266339637468500918915866064783584218861176078792149 | 12602222391954691855970753896384248346964762124509770904844166764517504310814392058428611021900197547517617282444941084460664044381971234886698087332490424 | [
[
5.236103,
5.236176,
-0.000236
],
[
0.000138,
5.235801,
5.235821
],
[
5.235301,
0.000566,
5.235393
]
] | [
[
-0.02599974,
-0.03998706,
0.01943593
],
[
1.25846723,
1.28572462,
1.42171013
],
[
2.62732393,
0.02610611,
2.60352325
],
[
4.01693088,
1.31418062,
3.90157299
],
[
-0.11777876,
2.63356046,
2.62268277
],
[
1.29630123,
3.84576713,... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6703/MD_1142099401623963996436703.json | data/MD/9802/MD_1340088913538513505679802.json | null | {"castep-file-name": "md_sample_dia.xyz-00283/eval.castep", "castep-run-time": 193.02, "in-file": "md_sample_dia.xyz@283", "hash": "13400889135385135056798021914241022551156427261826504223383727935736415131343853359897053046532762683184334048032554277723080946049654747768957187113269169", "id": "MD_13400889135385135056... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9571556098807879937887418 | 9571556098807879937887418940785720037238386312457510117861943978027656763024072682682607849529934068762531073826502358885990703637099247218198608020925497 | 2025-04-16T16:56:02 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.617688 | [] | [
[
0.01891782691527838,
-0.0009339731840880448,
-0.0018426370486706331
],
[
-0.0009339731840880448,
0.013387038433559446,
0.0001852267697251871
],
[
-0.0018426370486706331,
0.0001852267697251871,
0.00904132528957197
]
] | true | null | null | null | null | null | null | null | null | CO_5226133239742094964295185 | 5226133239742094964295185270536918828546008228642867572767701986028456881563888949799950563303359077300727387617591002893928241037257404483809002911672331 | 5140819940643127390561850809040522394961771337976351704558814750167378447182816705671957412127559732786357757643033908225864989184229859138958451104986827 | [
[
2.388285,
0,
0
],
[
-1.136008,
2.194886,
0
],
[
0.107251,
-0.001424,
2.414493
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9574214183095415488989981 | 9574214183095415488989981277064818836438024525962438827082888082163014787897323723606913100975440590315336794668323986246515701508618932412938953476640559 | 2025-04-16T22:04:30 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.57116 | [] | [
[
-0.020916237613844976,
-0.00006686335239775833,
0.000891158678427771
],
[
-0.00006686335239775833,
-0.01592094277799613,
-0.0008976245698067298
],
[
0.000891158678427771,
-0.0008976245698067298,
-0.015991871787023396
]
] | true | null | null | null | null | null | null | null | null | CO_3075963181656767562501312 | 3075963181656767562501312080237668283228952048888523887082977096867336463087606457749123340508481260775625642164044597868279479393595377554359124699243091 | 10763618855472051215924650123751938286142250249929328721835024890591952847313340941072816879192329001786280993170272255163214087496832339147710658428180076 | [
[
4.837235,
-4.851377,
-2.690952
],
[
-4.831758,
4.846845,
-2.672856
],
[
4.831721,
4.851342,
2.68105
]
] | [
[
1.16513835,
0.03337644,
0.97388774
],
[
-1.21836551,
-0.0043927,
-0.89859756
],
[
3.59040893,
2.42590566,
2.37390522
],
[
1.19166089,
2.50715324,
0.31275452
],
[
-1.20114332,
2.46789844,
-0.41984291
],
[
-3.60702203,
2.4210034... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8110/MD_5810854712828693415648110.json | data/MD/4084/MD_1740815861393083862934084.json | null | {"castep-file-name": "md_sample_bt.xyz-00168/eval.castep", "castep-run-time": 657.79, "in-file": "md_sample_bt.xyz@168", "hash": "1740815861393083862934084219094951035202684084122411340908182306068264520459530323458726668926514386667078552620214874827515130871566982875798692954050545", "id": "MD_17408158613930838629340... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9570935980552818084783039 | 9570935980552818084783039857433202666275326537614666000016721927617879969253397926675890286678775241884614869326494207519100775803975384612022321819617014 | 2025-04-16T17:39:39 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,609.591727 | [] | [
[
0.13025407242292472,
-0.002940975632041878,
-0.009095662619720083
],
[
-0.002940975632041878,
0.13162043270529292,
-0.008992790440797824
],
[
-0.009095662619720083,
-0.008992790440797824,
0.13073586206457768
]
] | true | null | null | null | null | null | null | null | null | CO_1140359342045197736412420 | 11403593420451977364124207537059114015692548545600741392160490133014209621842918214914325645481348680897860110673750295677360104829458375855656435393692350 | 7147401174709154945124138939086064735954359800576813327837352072488585738152474769564689280847278293667806032592626855636768034471750049629609730158092307 | [
[
5.271532,
5.271617,
0.000224
],
[
0.000266,
5.271575,
5.271542
],
[
5.27144,
0.000317,
5.271491
]
] | [
[
-0.09969558,
0.03714484,
0.01590843
],
[
1.34235594,
1.24666932,
1.30624005
],
[
2.66568181,
-0.03685542,
2.67784246
],
[
3.97330933,
1.387948,
3.89168941
],
[
0.01522769,
2.56480275,
2.63255384
],
[
1.22765082,
3.95456794,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6703/MD_1142099401623963996436703.json | data/MD/2646/MD_6901001610083447119602646.json | null | {"castep-file-name": "md_sample_dia.xyz-00258/eval.castep", "castep-run-time": 200.35, "in-file": "md_sample_dia.xyz@258", "hash": "6901001610083447119602646456627979493903965080873338266462971262734080834565218516315200896337747693712731106897243144928440575587256902269466467764188930", "id": "MD_690100161008344711960... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_9568381647319883294645794 | 9568381647319883294645794261181343239400050897164422252884618029289578482749928922366498469049063784167630684857193867731257132745754571735938960447840443 | 2025-04-16T18:24:27 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,366.565096 | [] | [
[
-0.11673312259831473,
0.11227536768710288,
0.07817757329242386
],
[
0.11227536768710288,
-0.4005222213138912,
-0.15811916851807803
],
[
0.07817757329242386,
-0.15811916851807803,
-0.14866100454085468
]
] | true | null | null | null | null | null | null | null | null | CO_5301346246376675340406159 | 5301346246376675340406159985203227877207224819667505514656727868209096749900163811805790793822698708090118469082170103790543584847729051795276715512212957 | 1084211184652979569511547035770468844741692908728986545610881405242355340488148309453671414011241417350574432903518469409565196552145850473601905445328510 | [
[
16.406998,
-0.137616,
-0.050244
],
[
0,
16.688293,
0.175092
],
[
0,
0,
16.501965
]
] | [
[
0.22239686,
16.68572671,
15.5864138
],
[
2.89701645,
2.56624128,
15.87062366
],
[
2.95775516,
16.65350481,
2.15608309
],
[
16.27300205,
2.50322872,
1.86631392
],
[
1.59799238,
1.08114838,
0.6984352
],
[
4.13275873,
4.22839373,... | [
true,
true,
true
] | Si217 | 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,
... | 217 | 1 | 3 | [
1,
1,
1
] | [
"interstitial"
] | null | data/MD/3296/MD_9653721240114610930813296.json | data/MD/4755/MD_3208801670437350078124755.json | null | {"castep-file-name": "vasp_interstitial_217at_sparse_20.xyz-00160/eval.castep", "castep-run-time": 9922.55, "hash": "3208801670437350078124755885923798576203170926729400445222434663514440396381441259934927373620932313772824443731007122278979334268800285894147459070918698", "id": "MD_3208801670437350078124755"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "nneightol": {"nneightol": 1.2}}, "hash": "9653721240114610930813296484120668329946752253389467616626138567792680507226770026673865468210429625862068109427587658485656897990035369933242918976535134", "id": "MD_965372... |
PO_3050130615366472348671044 | 3050130615366472348671044825404930650501369310512171423502830149512937128212480594259103612329880625521093412383999980014922869084890780215933124146384035 | 2025-04-16T16:09:56 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -162.615483 | [] | [
[
0.007943443834329105,
0.0018137700689634232,
0.0013184938368063347
],
[
0.0018137700689634232,
0.012896330986082505,
-0.00044269089362060924
],
[
0.0013184938368063347,
-0.00044269089362060924,
0.021244723932498915
]
] | true | null | null | null | null | null | null | null | null | CO_2347953154262279610985827 | 2347953154262279610985827480008359732675936190534162120857830981793472710135869320466906961706371624309047463870071787960859176723555034567975447360870684 | 1184564275821261330339250305021433329885965810067033209847039867172478788873610868389929544816345768267041246928276445532864192504612064456993381524342995 | [
[
2.662346,
0,
0
],
[
-1.443004,
2.107996,
0
],
[
-0.124789,
0.045381,
2.282676
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_3059792977611499710522442 | 305979297761149971052244275097058806290658944112012627934751144832614972972243373967926651416813840489477571420505528301603054075230600028383479447033772 | 2025-04-16T17:16:57 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,605.535749 | [] | [
[
0.020738519629258594,
-0.0009276153332320551,
0.0022162970386042473
],
[
-0.0009276153332320551,
0.027734483528921057,
-0.0014723464750235355
],
[
0.0022162970386042473,
-0.0014723464750235355,
0.019594935909328183
]
] | true | null | null | null | null | null | null | null | null | CO_4981576825511563250177652 | 4981576825511563250177652126260844631222523142050907818915589952697933223255753918816518177733705754348698913351204685835982766365545494031647102385963764 | 7301150263889735721775826456855942367801298992717983638943436483077247016261771323559296242835861004691609954351857186211609587682565539090101346139571028 | [
[
4.780811,
-4.786772,
-2.636336
],
[
-4.78072,
4.787024,
-2.636629
],
[
4.781979,
4.788031,
2.636172
]
] | [
[
1.20582989,
0.01269218,
0.90842886
],
[
-1.25076069,
-0.01298055,
-0.90861526
],
[
3.60124385,
2.39723338,
2.334321
],
[
1.19234283,
2.42022634,
0.33836204
],
[
-1.15886999,
2.39946946,
-0.36716156
],
[
-3.62311353,
2.33552103... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8110/MD_5810854712828693415648110.json | data/MD/1344/MD_4857130654810745768611344.json | null | {"castep-file-name": "md_sample_bt.xyz-00201/eval.castep", "castep-run-time": 353.77, "in-file": "md_sample_bt.xyz@201", "hash": "4857130654810745768611344427692371356768596511436030060019189203825753586096413156341587190485756823329087660122764790996142425714392764999993773548721021", "id": "MD_48571306548107457686113... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3059966504517950470525310 | 3059966504517950470525310259333135214743764742577833100162351767617904630529420666043391840245905316744336090950074301482838227057044251962023850744441641 | 2025-04-16T16:26:41 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PBE | -15,615.809878 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3201939432589634840102777 | 3201939432589634840102777569137186743644132096313370158521567599319666701027441065108549767473870931472259943934333138911502045673865328475374139088553682 | 3757786860526520807243494989594836516919345520758912735616211798778947952484682437208813208731285548820071498032962773496334703854059711846688009565749454 | [
[
13.325224,
0,
0
],
[
0,
15,
0
],
[
0,
0,
15.386644
]
] | [
[
1.33224257,
1.77981,
2.02848283
],
[
-2.14811939,
2.57046,
0.58389237
],
[
-0.85821105,
1.4901,
2.3767749
],
[
-1.34570105,
-0.745995,
1.75080006
],
[
1.64248044,
1.90863,
-0.27469776
],
[
1.93574197,
-0.78999,
0.08795006
... | [
true,
true,
true
] | Si96 | 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,
... | 96 | 1 | 3 | [
1,
1,
1
] | [
"surface_111_pandey"
] | null | data/MD/3792/MD_6584739004465460505283792.json | data/MD/0466/MD_9482036206268494435860466.json | null | {"castep-file-name": "pandey.castep", "virial": [[-27.29081454, 2.93249122, 9.98986114], [2.93249122, -0.10376933, 4.34575803], [9.98986114, 4.34575803, -13.265486]], "hash": "948203620626849443586046661028547608641478157876905425345610960442893313247480512646647972373214485440502944758966850269864220794868461543410801... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupa... |
PO_9585074765703144859178221 | 9585074765703144859178221871481751050590839161667447575376590649679238591709874740020801716208073852221539040161275304634404799472110924816697467120712924 | 2025-04-16T17:26:47 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,842.587014 | [] | [
[
0.42599580903833395,
-0.003509527555827383,
-0.011244758453037589
],
[
-0.003509527555827383,
0.5648981727420798,
-0.002955037814517584
],
[
-0.011244758453037589,
-0.002955037814517584,
0.175204782391492
]
] | true | null | null | null | null | null | null | null | null | CO_2949828792438326126756811 | 2949828792438326126756811875154133972709364084744139353955344738817198690501038492785325452618340472493140853202249888844628448669537563715450008889919769 | 4454295528591897729726077527203862434991142529572672754120531853092324807370784423699878313054364565520725594842341338032831977429096094838471458371425386 | [
[
9.394624,
-9.373916,
-5.371737
],
[
-9.402987,
9.373352,
-5.387524
],
[
9.404242,
9.375315,
5.389143
]
] | [
[
1.07607169,
-0.06720998,
1.05422459
],
[
-1.17229848,
-0.04550207,
-1.0024154
],
[
3.48848964,
2.28645746,
2.41018078
],
[
1.17429281,
2.30338258,
0.41122435
],
[
5.886822,
4.67106234,
3.64787703
],
[
3.50903055,
4.66824187,
... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/2720/MD_1027323135682913674392720.json | data/MD/0448/MD_9675465401289846345050448.json | null | {"castep-file-name": "md_sample_bt.xyz-00001/eval.castep", "castep-run-time": 10365.58, "in-file": "md_sample_bt.xyz@1", "hash": "967546540128984634505044879729053631571311883069944660459374850016527509424063043947704117445305375335022060584062008748174071143667102711484299378206576", "id": "MD_967546540128984634505044... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3064603385716353859142110 | 3064603385716353859142110555132752403943276695207965579817205457985154488565886946920587841127517129559059717565117021642040582468838362412220746552210839 | 2025-04-16T17:10:46 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,604.44867 | [] | [
[
0.11760376325171751,
-0.00031879381671726364,
-0.0001337524198131153
],
[
-0.00031879381671726364,
0.13699800455857458,
0.0009573289112370999
],
[
-0.0001337524198131153,
0.0009573289112370999,
0.12834727291010037
]
] | true | null | null | null | null | null | null | null | null | CO_1202409151868770530272077 | 12024091518687705302720773827961234754590060656630408788695542781314179472666196136471486416611732426967671393307848848227391773114474688837133657244814318 | 10408073192636740799326618245244471073819838836924885571367830305649593514363940270596644844065293702916034209582202839269311253827723598579937451053433726 | [
[
4.659067,
-4.655116,
-2.540813
],
[
-4.659053,
4.655285,
-2.541096
],
[
4.659368,
4.655432,
2.540787
]
] | [
[
1.16607365,
0.00027224,
0.98193082
],
[
-1.16018763,
-0.09734502,
-0.99886053
],
[
3.58081604,
2.31882974,
2.2416168
],
[
1.11206545,
2.32676752,
0.27226935
],
[
-1.23640322,
2.29149622,
-0.37335914
],
[
-3.48868925,
2.3762332... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9602675718189825519720512 | 9602675718189825519720512188098658921724211883249939580321580631044387420448670832569689580779051655645208027707384523130178266763459524614697993580712152 | 2025-04-16T16:45:20 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -1,302.710176 | [] | [
[
0.02880867109205043,
-0.003926830736587915,
0.0033066831279529307
],
[
-0.003926830736587915,
-0.025795180233852032,
-0.012657756664726388
],
[
0.0033066831279529307,
-0.012657756664726388,
0.014393036510847081
]
] | true | null | null | null | null | null | null | null | null | CO_1217994773567585979874291 | 12179947735675859798742914993243099267786323964819978573676853613314848564080237136910633900281585663227598909082970611313956843913974706863771117840882656 | 10817722739912696830281884137342538627006228848591739454881876998722680477701518522770922000211915368822710388840442273170922763545458437997186927430520844 | [
[
-3.32841912,
3.41502979,
3.29465405
],
[
3.20901538,
-3.49330943,
3.33615214
],
[
3.34747371,
3.46527768,
-3.4028702
]
] | [
[
2.7038986,
0.6597632,
-0.60881861
],
[
4.15370836,
-0.69700371,
0.65017576
],
[
0.83151172,
0.75033483,
0.62663985
],
[
0.72784755,
-0.719931,
2.607654
],
[
-0.64939352,
2.46290061,
0.50109605
],
[
0.61735808,
3.90012505,
... | [
true,
true,
true
] | Si8 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"bc8"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_3079331619776854876678028 | 3079331619776854876678028121970023045887090494553343825031543080723459531714759647756838042937669215903216041421082159075671735735850398756062171888378160 | 2025-04-16T16:52:33 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,408.062865 | [] | [
[
0.9420356425787635,
-0.00015471090813710118,
0.00034189052123759467
],
[
-0.00015471090813710118,
0.9362704242625782,
0.0002974728839583377
],
[
0.00034189052123759467,
0.0002974728839583377,
0.9322507242392537
]
] | true | null | null | null | null | null | null | null | null | CO_3092048974299072889435901 | 3092048974299072889435901731144668286194473235122867804084310731765483185712930270400036771783660049488417422876869320637639167710762400126849344120655350 | 3994960049747841720459479154221084952551184922696227158675973916327533944148521082311840813716824435462886469563430777987862755726002315532370107209002496 | [
[
4.966481,
-8.604188,
-0.000008
],
[
4.966538,
8.604222,
-0.000007
],
[
-0.000015,
0.000001,
9.395112
]
] | [
[
0.02429103,
-0.04037945,
0.01970151
],
[
-0.0060282,
-0.0047751,
2.3830044
],
[
-0.05161935,
0.04286647,
4.71260705
],
[
-0.00706855,
0.04199785,
7.06483299
],
[
1.22807576,
2.11388529,
0.02889763
],
[
1.21397721,
2.15518568,
... | [
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
] | [
"sh"
] | null | data/MD/7041/MD_7198074125770482562967041.json | data/MD/1988/MD_4610263143779863650601988.json | null | {"castep-file-name": "md_sample_sh.xyz-00050/eval.castep", "castep-run-time": 1873.28, "in-file": "md_sample_sh.xyz@50", "hash": "4610263143779863650601988558347665584526052510657138658203748146030787308199453939061720641263191965787093229581203028919305269656333059937957873353264525", "id": "MD_46102631437798636506019... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3084718338414172090467000 | 3084718338414172090467000673437058221888300283287539797453955914312817604929525505211198180435068624528354217326950331914290455009249499714220359331944993 | 2025-04-16T17:07:20 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,604.048522 | [] | [
[
0.15244465842850977,
0.0004882902982377609,
-0.00009514231953021893
],
[
0.0004882902982377609,
0.14940014633372933,
-0.00009992056925663011
],
[
-0.00009514231953021893,
-0.00009992056925663011,
0.1518351312469732
]
] | true | null | null | null | null | null | null | null | null | CO_1272554023501082802158797 | 12725540235010828021587977358386260273088299611770811135364445019349773417365729573386864117291609943518181851761322150779933424088296491244099704680480982 | 7550187690667039539048919762236918112559902816980700270579986034323422727841381552391298949136880295740035778260102094668366871768690728205677992125022725 | [
[
4.631831,
-4.633532,
-2.524246
],
[
-4.631768,
4.633505,
-2.52408
],
[
4.632183,
4.633947,
2.52413
]
] | [
[
1.08969587,
0.00941408,
0.96028403
],
[
-1.12577355,
-0.06965374,
-0.88723462
],
[
3.46480067,
2.27351509,
2.28144623
],
[
1.18870173,
2.29159828,
0.13381346
],
[
-1.13669139,
2.32520138,
-0.44414261
],
[
-3.5101721,
2.2971585... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/0835/MD_8128678095692616729610835.json | data/MD/0451/MD_6846502714811233566430451.json | null | {"castep-file-name": "md_sample_bt.xyz-00299/eval.castep", "castep-run-time": 466.29, "in-file": "md_sample_bt.xyz@299", "hash": "6846502714811233566430451147032767748872060687535656104918505964136546742435044576267476203691315956815429050098643405707733571269557533050200862077142742", "id": "MD_68465027148112335664304... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3084890031056409088785122 | 3084890031056409088785122820842463048889858571048841013465841821899196982231744700793977761324391503874484165874578077780766647143670424094826817892742819 | 2025-04-16T15:23:08 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -20,885.282734 | [] | [
[
0.22648286605181753,
-0.0021799824405476682,
-0.00793900799379334
],
[
-0.0021799824405476682,
0.22501930656058663,
-0.0204147334790519
],
[
-0.00793900799379334,
-0.0204147334790519,
0.2257488075312202
]
] | true | null | null | null | null | null | null | null | null | CO_1329302086941110543372451 | 13293020869411105433724516908252341387324778343678459407821450184326474799488484133881192071847120544729806915185104057922835235969146011983181437199772330 | 7368349643991447159528083301607324802595353836008285977293650093721911914500305353735043182473350833349714112756422642837808582040465381064233238061359330 | [
[
10.837261,
10.83752,
0.003324
],
[
0.004923,
10.835921,
10.835528
],
[
10.835609,
0.004977,
10.835474
]
] | [
[
-0.06177355,
-0.06527342,
-0.00068036
],
[
1.37226836,
1.27781825,
1.26844197
],
[
2.70808183,
-0.0276608,
2.71481165
],
[
4.06990008,
1.30356668,
4.05043016
],
[
5.43124817,
-0.01638691,
5.44711746
],
[
6.72489496,
1.35825885... | [
true,
true,
true
] | Si128 | 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,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/9508/MD_8393030526627345236739508.json | data/MD/3300/MD_5771218232005637008283300.json | null | {"castep-file-name": "md_sample_dia.xyz-00005/eval.castep", "castep-run-time": 751.99, "in-file": "md_sample_dia.xyz@5", "hash": "5771218232005637008283300113593874929088893151997996420886256911401640124753522604579147927470527204227644505875599994267575902114761758286115027949180740", "id": "MD_57712182320056370082833... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3081019768183459500271258 | 3081019768183459500271258772106738071075704969090737300593697943651304540097609273755038164122076897575141799539297328368557905840084314973640164509407659 | 2025-04-16T17:08:25 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,784.188658 | [] | [
[
0.7559938036639212,
0.0004952659336670306,
-0.0007979072865023297
],
[
0.0004952659336670306,
0.72600166492206,
0.0012543549655571157
],
[
-0.0007979072865023297,
0.0012543549655571157,
0.7384534794355178
]
] | true | null | null | null | null | null | null | null | null | CO_4453913490878037206248280 | 4453913490878037206248280095756421571483915544132765513861484570459026172734379943042984270879623885579999226024533938568363832211608828321278316713287290 | 4863821823440776993625278222943265085291418698171442800125263361510625899995304602288732191698057420144428136159551519104552564370026359095547170716635468 | [
[
6.851109,
-6.851105,
-3.71407
],
[
-6.851109,
6.851102,
-3.714064
],
[
6.851111,
6.851107,
3.714069
]
] | [
[
1.1279736,
0.02315044,
0.97309662
],
[
-1.14437517,
-0.08039825,
-0.92229563
],
[
3.37076701,
2.27921998,
2.2013541
],
[
1.11499109,
2.32038715,
0.25179965
],
[
5.73882611,
4.57240881,
3.41835052
],
[
3.42744656,
4.50046425,
... | [
true,
true,
true
] | Si54 | 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,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/8253/MD_1312336052498369588688253.json | data/MD/5954/MD_1799792272721113041445954.json | null | {"castep-file-name": "md_sample_bt.xyz-00152/eval.castep", "castep-run-time": 3242.19, "in-file": "md_sample_bt.xyz@152", "hash": "1799792272721113041445954473770090493762859559430367793291833124546050393754390145671004724488411407256254584725636751121165421455483160051452817985198171", "id": "MD_1799792272721113041445... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3085733745449965612436745 | 3085733745449965612436745778274632055156398692085893110523414579337569668024886348045292836883752647159387956535511182663154307834874583711425344091672727 | 2025-04-16T15:41:29 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -1,301.719228 | [] | [
[
0.060089879449076025,
0.003949614491840674,
0.004135948505284793
],
[
0.003949614491840674,
0.08431030527243104,
-0.0056083142665715275
],
[
0.004135948505284793,
-0.0056083142665715275,
0.08926481521655717
]
] | true | null | null | null | null | null | null | null | null | CO_2489006606223093361483554 | 2489006606223093361483554519366499508764478022360722056009663977977404913354437613583956942429111940854028910163020401531703537866517549281227479558913525 | 2019276907645190923763531748368607712429476846766281816872351776527277254739706144797027258881992343102599378125284825358304887600499276032277244728239196 | [
[
2.705216,
-4.245729,
-0.019077
],
[
2.666723,
4.363353,
-0.005614
],
[
-0.013844,
0.002073,
4.696563
]
] | [
[
-0.85382537,
0.63139874,
-0.0001634
],
[
-1.23340245,
0.8040366,
-2.33234956
],
[
0.05932734,
2.97862616,
0.17885753
],
[
0.5103962,
2.79481321,
-2.22437729
],
[
0.38296883,
-1.58127597,
-0.00900369
],
[
0.22629261,
-1.2677725... | [
true,
true,
true
] | Si8 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"sh"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_3094242297819530482314019 | 3094242297819530482314019901514733736023472797767371917814858878578073164853987291541078850508266147113008616720557433839411861254301272917257734575224459 | 2025-04-16T16:34:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,421.614044 | [] | [
[
0.10883575146223978,
-0.05926469408384467,
0.0636781259790556
],
[
-0.05926469408384467,
0.11709484189472451,
0.05485483027215572
],
[
0.0636781259790556,
0.05485483027215572,
0.034491296703859635
]
] | true | null | null | null | null | null | null | null | null | CO_1217655871503634309037912 | 12176558715036343090379123834335616814383300775022794414502534650573323353975709361497209337848136738641571302858105365763692215767116613300294385233097466 | 7154495040388662973269211823379562936469456726509505170772140119248245088309440238128897337961902686493896548761116792501146108943015281390622493151148934 | [
[
10.9375138,
0,
0
],
[
0,
10.9375138,
0
],
[
0,
0,
10.9375138
]
] | [
[
-0.38023173,
-3.29901666,
-4.65403243
],
[
-0.08800324,
4.52410571,
1.684399
],
[
-1.18589993,
-5.46286158,
-3.82856733
],
[
4.87575771,
4.26797101,
0.40637239
],
[
1.06406697,
2.71344405,
0.96269809
],
[
3.4968216,
-2.8009988... | [
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
] | [
"liq"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_3107714820536159496525941 | 3107714820536159496525941692372146276416695577890192590310497064891060378889760182448938415413160074470679038005150451311480980792142822985453037056585559 | 2025-04-16T16:55:04 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,608.514133 | [] | [
[
0.1904528975386232,
0.0008765801359020803,
-0.002817776917594627
],
[
0.0008765801359020803,
0.19036351856620476,
-0.009003812945914135
],
[
-0.002817776917594627,
-0.009003812945914135,
0.19196975502390257
]
] | true | null | null | null | null | null | null | null | null | CO_9371831075666989322786814 | 9371831075666989322786814659484408577091847526275816490008485411601486079433286320471665501078093750444620866126169804274338148921142766207107299506858634 | 11812936233984062942441086501013999163965340657732130703347672739685990356171583284608898351800198171191629545437858908783644636754174433453944143685646545 | [
[
5.200097,
5.199921,
-0.000399
],
[
-0.000155,
5.199677,
5.199678
],
[
5.199867,
-0.000169,
5.199692
]
] | [
[
0.00700038,
0.03428862,
0.11747417
],
[
1.33403346,
1.34325069,
1.39076237
],
[
2.6364115,
-0.00792084,
2.60946475
],
[
3.99441594,
1.27789673,
3.8837251
],
[
0.06940354,
2.6622556,
2.67029238
],
[
1.33043229,
4.02037134,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/6703/MD_1142099401623963996436703.json | data/MD/1451/MD_3927449977042372976871451.json | null | {"castep-file-name": "md_sample_dia.xyz-00301/eval.castep", "castep-run-time": 193.15, "in-file": "md_sample_dia.xyz@301", "hash": "3927449977042372976871451851921130283765887812832376903088774143438250415846979777898147878781649054176756563465817013828646289691983815997702296371390330", "id": "MD_392744997704237297687... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3107705608948512036321862 | 3107705608948512036321862767380787031830094003482020413578404380687112583591141577306520779275789287639300329314588292112409719940575900492697145465932951 | 2025-04-16T20:44:11 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,606.59372 | [] | [
[
0.22956499753213724,
-0.0031640026038257866,
-0.00011485107048192924
],
[
-0.0031640026038257866,
0.2315340873060379,
0.0062740775077473904
],
[
-0.00011485107048192924,
0.0062740775077473904,
0.2347772143948638
]
] | true | null | null | null | null | null | null | null | null | CO_5259804411196032739202342 | 5259804411196032739202342981437561916583860837548440779837301382489466469644353620949460849402583513766373395866185543989844219218641970188096895928031342 | 9729253946833417172523305538588345085125891313690773891105122690818267524612467347722393086012318395775102164564359505264290855149846160687173366707953083 | [
[
5.109949,
5.109986,
0.000218
],
[
0.000339,
5.109865,
5.109893
],
[
5.109903,
0.000264,
5.109968
]
] | [
[
0.02219433,
0.13816579,
0.08926604
],
[
1.30372776,
1.19569675,
1.60007207
],
[
2.81968223,
-0.13830303,
2.53635924
],
[
3.84173581,
1.32120256,
3.82938798
],
[
-0.13459263,
2.68166456,
2.47865988
],
[
1.17868394,
3.84368561,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2191/MD_9566369096056049535642191.json | data/MD/1306/MD_4434829407095231676061306.json | null | {"castep-file-name": "md_sample_dia.xyz-00356/eval.castep", "castep-run-time": 433.08, "in-file": "md_sample_dia.xyz@356", "hash": "4434829407095231676061306726811466570390849550239087865186519004162950465603955851003834751023374858733925898778951031726301782943769637982671080879828864", "id": "MD_443482940709523167606... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |
PO_3093758657935649343105504 | 3093758657935649343105504482200554545085695502799207983448045944494166925338513077898107975308257293042252290513846131083124798295464346271877817077175018 | 2025-04-16T18:20:07 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -34,882.255947 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4488120508411394188126691 | 4488120508411394188126691898202463246247757100975688681471731412528286666169391810670174690923367728372803846000250122009648954093596058944824874494895224 | 13163474007565027872214910326692752422345310920163938219973002250648321071443077796170592294988639025316943106990407380113207818143008641260467096032367731 | [
[
16.25,
0,
0
],
[
0,
16.25,
0
],
[
0,
0,
16.25
]
] | [
[
0.85834125,
1.212575,
0.822315
],
[
2.70183875,
2.81519875,
-0.02559375
],
[
3.9835575,
4.03326625,
1.49582875
],
[
2.5623,
0.18188625,
2.46679875
],
[
3.82802875,
1.29155,
4.05327
],
[
0.1403025,
2.45158875,
2.83326875
... | [
true,
true,
true
] | Si214 | 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,
... | 214 | 1 | 3 | [
1,
1,
1
] | [
"divacancy"
] | null | data/MD/1686/MD_2120677442463348665571686.json | data/MD/0922/MD_3966353080976887518010922.json | null | {"acc": [[0.00024559, 8.546e-05, 9.29e-05], [-7.094e-05, -0.00042287, 0.00048175], [6.47e-06, 2.033e-05, -9.297e-05], [-0.00018562, -0.00043402, 2.335e-05], [0.00022211, 0.00012502, 0.0004684], [-0.00037107, -9.771e-05, -0.00065332], [-0.0002288, 0.00074619, 0.0002914], [-0.00038242, 1.419e-05, -0.00014124], [0.0006599... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale":... |
PO_9636682016440041340054566 | 9636682016440041340054566537054103187378550709030722259537303577078030685792745248456507207319001987357704574707123489791673670208027270480238112812527914 | 2025-04-16T20:41:25 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -1,953.067706 | [] | [
[
0.024942113485619526,
0.016821585804031224,
0.013346071477015525
],
[
0.016821585804031224,
0.08116375817234743,
0.0428193313454696
],
[
0.013346071477015525,
0.0428193313454696,
0.08642491963892225
]
] | true | null | null | null | null | null | null | null | null | CO_4473959419023254331625916 | 4473959419023254331625916864103866376102656282327242078863613275629148655435511443378768700958540987284027515529028049595196405353347061760994748597018926 | 5907819460763424565506004629779245444497333303701013092934379262221940748448325612557087765233720071916645934060810823563717267080417749174929645870896121 | [
[
5.74173405,
-0.00366782,
-0.04462502
],
[
-0.19564508,
5.46056939,
-0.17556955
],
[
0.09427329,
-0.18428729,
6.70603855
]
] | [
[
0.50636211,
0.442861,
0.06476789
],
[
-0.30438535,
-0.4801041,
3.39264451
],
[
2.53908146,
3.37128647,
5.07713539
],
[
3.34879723,
2.33482136,
1.66145637
],
[
0.74903415,
3.58494238,
-0.23968749
],
[
0.88219951,
2.0117307,
... | [
true,
true,
true
] | Si12 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"st12"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9642630546546332590165651 | 964263054654633259016565195494152590156245471151156682309883209232895142434609898008907757013300166425412576025784259698418533752931506052829908657941878 | 2025-04-16T16:52:26 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,610.748093 | [] | [
[
-0.0064366027228950065,
0.0009406530343998388,
0.005784841371216693
],
[
0.0009406530343998388,
-0.006067325770329952,
-0.006209155077442508
],
[
0.005784841371216693,
-0.006209155077442508,
-0.006365624281115461
]
] | true | null | null | null | null | null | null | null | null | CO_3553859210140413686455080 | 3553859210140413686455080523070118095492806600858627549403584912572669314739661469708305876153474018982043457973794717253215165346771202573172110380616610 | 2512371510531682660016912744343463187789339009408024258275468473670375289137501836524670425794500788054294701865588272960876712105083739359878601946354237 | [
[
5.473142,
5.472203,
0.004875
],
[
-0.00101,
5.4781,
5.478528
],
[
5.470242,
0.007769,
5.46974
]
] | [
[
-0.02084396,
-0.01559118,
0.00877005
],
[
1.37103731,
1.36893481,
1.3658905
],
[
2.73453942,
0.0481106,
2.74524503
],
[
4.13120844,
1.34188682,
4.12083231
],
[
0.01411308,
2.768565,
2.71778095
],
[
1.40970181,
4.13012965,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/0397/MD_6403099852392179258110397.json | data/MD/1360/MD_1713747353356233711151360.json | null | {"castep-file-name": "md_sample_dia.xyz-00170/eval.castep", "castep-run-time": 198.25, "in-file": "md_sample_dia.xyz@170", "hash": "1713747353356233711151360400665161636324268910031023415524677367487506779464669370603166570023276398875792490034169061348572181387332393822103253657463145", "id": "MD_171374735335623371115... | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "M... |
PO_9626381034754082232127592 | 9626381034754082232127592012785358677963514967887249888803955165127530654410716847047965693206556907551205449395647087858610404627147862163345250933001296 | 2025-04-16T16:48:30 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,265.758042 | [] | [
[
-0.03880779396777976,
0.025873714334503917,
-0.03158729889263405
],
[
0.025873714334503917,
-0.0064004812371307816,
-0.016000622382817884
],
[
-0.03158729889263405,
-0.016000622382817884,
-0.00260421812790941
]
] | true | null | null | null | null | null | null | null | null | CO_6304928820646566382560485 | 6304928820646566382560485460966196813282050864602232739990646744636185636122133219537608060478749731466087329374658596729662535115580702485993785085274776 | 7965406938756203927474202791774707395818892590047651172703732569290574808023674775977461234722386554460593520060013313661241927965307363412251299805255277 | [
[
10.949653,
-0.066626,
0.03837
],
[
-0.062548,
10.885376,
0.019105
],
[
0.03871,
0.015866,
10.876614
]
] | [
[
7.46593328,
9.27465718,
11.23638057
],
[
0.5208358,
-0.17803447,
1.71614348
],
[
3.19673255,
2.37020331,
1.74759518
],
[
4.53730463,
3.72168397,
3.04401184
],
[
3.37297691,
-0.18089467,
4.51721303
],
[
4.91110502,
1.16569322,
... | [
true,
true,
true
] | Si63 | 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,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/7803/MD_8017665647988161196967803.json | data/MD/9992/MD_4563856119779066924389992.json | null | {"castep-file-name": "dia64_vacancy_sample.89.castep", "castep-run-time": 4229.79, "hash": "4563856119779066924389992700174175800508352517463012764607441185713263752457816789155478858444419664261411508148209008525496157102532924395717904407490037", "id": "MD_4563856119779066924389992"} | {"input": {"cutoff": {"cutoff": 0.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [7, 7, 7]}, "nneightol": {"nneightol": 1.2}}, "hash": "8017665647988161196967803701649156056142133368306108455379076865104357651311042322843397803225416204047986776087940346390738064583776277363012419315261601", "id": "MD_801766... |
PO_9627892963493397554457817 | 9627892963493397554457817219866813603383713350181046957496152722329676449255353145302208945659158344992553177880150243471268631195013174589143177390619200 | 2025-04-16T18:03:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,213.427989 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4524714016274706774957735 | 4524714016274706774957735949052760450249629444583713806162251895786472511679078313429400950636797556078277896476339278012875474710219510623024329761750955 | 2495885619763318506555436999758352066487921655563227470520110448033674360533067884708347713205621662144234411758484627308909147927754521683270669220123015 | [
[
16.238813,
0.055129,
-0.061473
],
[
0.054915,
16.51143,
0.105056
],
[
-0.062233,
0.104798,
16.325065
]
] | [
[
33.51975738,
1.26230851,
24.15524045
],
[
32.20919669,
12.45883342,
23.1834694
],
[
37.17854354,
-0.05742236,
20.4688414
],
[
37.84067893,
1.23064487,
11.72546819
],
[
26.70603798,
10.59314752,
18.95645623
],
[
26.90032731,
11... | [
true,
true,
true
] | Si216 | 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,
... | 216 | 1 | 3 | [
1,
1,
1
] | [
"amorph"
] | null | data/MD/3376/MD_1586543831761403018983376.json | data/MD/6257/MD_7997638461925218250516257.json | null | {"castep-file-name": "./batch-2/aSi_1_00850.xyz-00000/eval.castep", "hash": "7997638461925218250516257265883507586356300295890430751719496435863870034303512130018943922006969108050341796718517229588952321536384939984876612069649907", "id": "MD_7997638461925218250516257"} | {"input": {"calculate-stress": {"calculate-stress": true}, "continuation": {"continuation": "default"}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fi... |
PO_3123068594996969773652192 | 3123068594996969773652192121826956491537532555318436376405262122549727327178371642594868139260770552113904125631819528484018898844417807252433240555777248 | 2025-04-17T18:26:41 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,059.238638 | [] | [
[
0.6229783341874114,
0.0719113072205928,
0.3912236660818463
],
[
0.0719113072205928,
0.18626453365109547,
0.6978863942863496
],
[
0.3912236660818463,
0.6978863942863496,
0.008320912830036971
]
] | true | null | null | null | null | null | null | null | null | CO_2505992681300704384570198 | 2505992681300704384570198200620941335821671347015216019135193243942039077761493018867337355022548791888824238024384324826464654600725501111343861652947893 | 1282430885081129023668384996619021944110259675450862390247057143380405139573313941949147385244377315060955206904829492736908197487257297716084486181348396 | [
[
15.958731,
0.263872,
-0.422735
],
[
-0.28548,
16.370098,
-0.414976
],
[
0.057831,
-0.211936,
16.524336
]
] | [
[
11.82791034,
15.17393078,
14.18343849
],
[
1.3131229,
1.42380929,
1.18166077
],
[
2.56923695,
2.87402309,
-0.17097501
],
[
3.85057368,
4.15503018,
1.26265777
],
[
2.55888772,
-0.01962157,
2.76126061
],
[
3.83316636,
1.33937345... | [
true,
true,
true
] | Si215 | 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,
... | 215 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/1598/MD_7297852516009981386621598.json | data/MD/7660/MD_6592320896613882929197660.json | null | {"castep-file-name": "vac215_md_rattlice.077.castep", "castep-run-time": 7225.86, "hash": "6592320896613882929197660394802369588751615208407198866540237946795011398702818253059095236312518168719915405653362506089743251798403654304445293559033902", "id": "MD_6592320896613882929197660"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "nneightol": {"nneightol": 1.2}}, "hash": "7297852516009981386621598275703194524809394567597416412938763148035029341241228811171083688910000617624393770474248532324212512804640554103148258413024946", "id": "MD_72978... |
PO_3120330991071277595455902 | 3120330991071277595455902246918189800482400859467479208642330488982337452124748670189426773228080304871085784326203266104908785855954308030619736904625136 | 2025-04-16T20:03:53 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,390.938837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1119742646009322938890726 | 11197426460093229388907263798040357820059468326088798189106656160118888265200597735333412894044991564357620357414582286392339948394903497951559821402277215 | 3171387226865240677465783996854341120777147680358054803955534773586490183864042735270793767426733656858813852867526210229933671493106966919534531910533762 | [
[
16.38528,
0,
0
],
[
0,
16.38528,
0
],
[
0,
0,
16.38528
]
] | [
[
-0.62267341,
-0.6910328,
-1.7629742
],
[
0.0359493,
0.07432363,
0.32377313
],
[
1.29360147,
1.44877007,
1.56985729
],
[
2.73548973,
2.57671636,
0.03609677
],
[
4.04994966,
4.14526283,
1.42758391
],
[
2.66395159,
0.16213235,
... | [
true,
true,
true
] | Si217 | 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,
... | 217 | 1 | 3 | [
1,
1,
1
] | [
"interstitial"
] | null | data/MD/1686/MD_2120677442463348665571686.json | data/MD/1871/MD_1285530289066654312881871.json | null | {"acc": [[-4.1e-07, -0.00020518, -0.00018391], [-0.00027608, -0.00035016, -0.0001792], [0.000201, 0.00032155, 0.00016978], [0.0001153, 0.00035965, 9.156e-05], [-0.00031608, 9.622e-05, -0.00010182], [0.00022148, -0.00042946, -9.848e-05], [-0.00027511, -0.00037889, 7.294e-05], [-0.00020227, -0.00042148, -0.00035335], [-0... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale":... |
PO_3115134315713103085815577 | 311513431571310308581557796983307486803488268614523045053848165919982298943662378967060543323390510652177595879480591523105254941639720444641759828788285 | 2025-04-16T21:57:13 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,604.438133 | [] | [
[
0.14406776194546253,
0.00011228412502372722,
-0.0004968041535911045
],
[
0.00011228412502372722,
0.11621377916938332,
0.0003018780786842948
],
[
-0.0004968041535911045,
0.0003018780786842948,
0.13082515203307601
]
] | true | null | null | null | null | null | null | null | null | CO_1131653709910221968375873 | 11316537099102219683758736847720234871922610460125666954040676085625071098061644412100192942117975891459956398695239175509918494690561270438187846394030317 | 9067648414843128795210794510434884445707114309630054230565064573603090107925695138773283074593007604627026993658020492024493972396028939331073724769555046 | [
[
4.654657,
-4.654278,
-2.53914
],
[
-4.654663,
4.654319,
-2.539228
],
[
4.654701,
4.654316,
2.539152
]
] | [
[
1.1457736,
0.00515899,
0.907681
],
[
-1.13779087,
-0.00004342,
-0.9623065
],
[
3.4663611,
2.34540826,
2.33729911
],
[
1.17724795,
2.32431755,
0.2750041
],
[
-1.13841338,
2.39748355,
-0.3360922
],
[
-3.53876883,
2.28183821,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"bt"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9649702913908530455092572 | 9649702913908530455092572156011784766511137718028065141716878130495954403548101665636800454721389330713527097603412009598493671931796856433290190386975298 | 2025-04-16T17:21:11 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,418.618732 | [] | [
[
-0.2179553448518277,
-0.016322507556590104,
0.019971390784633274
],
[
-0.016322507556590104,
-0.22334053346835603,
-0.04646092492775937
],
[
0.019971390784633274,
-0.04646092492775937,
-0.2019154014608375
]
] | true | null | null | null | null | null | null | null | null | CO_1288900693741474281416753 | 12889006937414742814167538556910947085410677304013881536878738011068667644138954090740282942216315249181354460787118956407938158853154316925688423270225295 | 2621282979641463230082525628398440969939101804627505776368896343130147857802692869966778011731044696465072828515113462367839594810018129088325714883100434 | [
[
11.3,
0,
0
],
[
0,
11.3,
0
],
[
0,
0,
11.3
]
] | [
[
-0.3538708,
-2.8767879,
-4.9677738
],
[
-0.0558559,
4.5615162,
1.4655648
],
[
-0.7068037,
-4.9637849,
-3.8569273
],
[
4.5980491,
4.3053226,
0.5568188
],
[
1.136893,
2.8769574,
0.0957788
],
[
3.9150093,
-3.3679763,
0.788875... | [
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
] | [
"liq"
] | null | data/MD/5749/MD_9032120979357912558995749.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"} |
PO_9649595609347222341497196 | 9649595609347222341497196802849894796336628903239127886730373279428796549628428207932303639781328897999325188288687410393162223908998349338054939495669924 | 2025-04-16T21:52:07 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -2,607.227735 | [] | [
[
0.25069223497934096,
0.0009674834096792731,
0.00363939482345491
],
[
0.0009674834096792731,
0.2509616370504961,
-0.005747487561890655
],
[
0.00363939482345491,
-0.005747487561890655,
0.251458028640334
]
] | true | null | null | null | null | null | null | null | null | CO_7489333537485948828002572 | 7489333537485948828002572041971513681818525098882162335225481762475434988130904906083438754441816680662567979511953114133434629817057725466895607605558795 | 2092089122717596289385539529416151209591744125734864432426639726971824322605653835836149685509182509792917800353331475301038758694396703383054565845664737 | [
[
5.137302,
5.137299,
-0.000013
],
[
-0.00001,
5.137297,
5.137298
],
[
5.137307,
-0.000017,
5.137305
]
] | [
[
-0.03602285,
0.01568422,
0.01697879
],
[
1.23532524,
1.25180836,
1.32672204
],
[
2.59749436,
-0.00718026,
2.58896541
],
[
3.93502633,
1.30557199,
3.82081148
],
[
-0.0484293,
2.56988146,
2.6035519
],
[
1.28191564,
3.82966804,
... | [
true,
true,
true
] | Si16 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2191/MD_9566369096056049535642191.json | data/MD/5992/MD_5640156017421708569615992.json | null | {"castep-file-name": "md_sample_dia.xyz-00328/eval.castep", "castep-run-time": 471.72, "in-file": "md_sample_dia.xyz@328", "hash": "564015601742170856961599203556428635083173658334154914866057997467605490427564572471011685104980855640480469854666917948731731479054362392351144616123906", "id": "MD_5640156017421708569615... | {"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"fi... |