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_1000047914387511475779545
10000479143875114757795455968853267825907696523080151448449894016385368037449777262393873108309874066682966382827102859011344631661879317018406965611960612
2025-04-16T16:07:22
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.106474
[ [ 0.5697229386, -0.0065361798, 0.1912846773 ], [ 0.0082314811, 0.0041489901000000004, -0.0152655392 ], [ -0.4983560295, 0.5246528545, 0.1110906683 ], [ -0.07959839020000001, -0.5222656648, -0.2871098065 ] ]
[]
null
null
null
null
null
null
0.732093
0.488053
null
CO_1304070010240416939269274
1304070010240416939269274445349486344274622002212664707244822857219900157716060333159107471453714200503168905168526472420222420599406333630591934898444705
9555243549792356075034103859517471118173021985315108265201573429302275484474248718858274473527651324972195853938723602918400931183176305034213019010716999
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 6.18067 ], [ 3.66766, 0, 1.20584 ], [ 4.19174, 3.32863, 3.09033 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2277/MD_7357016684102504636362277.json
null
{"dmin": 3.8607952657, "energy_corrected_per_atom": -0.2766185762, "energy_uncorrected": -1.1064743048, "w_energy": 1.97e-08, "w_forces": [3.818e-07, 5.195000000000001e-07, 3.384e-07, 3.8170000000000004e-07], "hash": "735701668410250463636227759619548929052541324945430609999022464203453071325973255504076350371600916801...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000015608228943628265192
10000156082289436282651920068833628879050166130468129953842288598412588653273456918812476760350233487433144013307428875061082825900858016454359018832429527
2025-04-16T19:03:17
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-28.762406
[ [ -0.7382156971, 0.12271972460000001, -0.0264667998 ], [ -0.1933783067, -0.3979726872, -0.5543382178 ], [ 0.3669998593, -0.35199245290000003, 0.7088643794 ], [ 0.0013706766000000001, 0.34468569530000004, 0.0964280054 ], [ -0.195561659, -0.10956...
[]
null
null
null
null
null
null
0.872397
0.653709
null
CO_1197299225245447906596369
11972992252454479065963699300097041068977366431691199353533925071779261181855243937551629807297616344627726107454738422874304360278901342124520062633229106
8104086945653706369114475771718963202306600066926981566507642170532485767559096619877914493752897741301520274644605234347444022167634274569318146247435138
[ [ -2.844102, 2.936419, 2.675287 ], [ 3.032093, -2.574606, 2.802037 ], [ 2.725691, 2.586658, -2.946582 ] ]
[ [ 0.0466849998251295, 0.0294850003411745, -0.029479000123082598 ], [ -1.398241000074405, 1.499123000011691, 1.3711169998770225 ], [ 4.201153999964493, 1.3303329998635591, -1.569103999752568 ], [ -1.4389849997996986, 4.220915999956907, 1.1855510000600586 ...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8258/MD_5601067028631669418578258.json
null
{"dmin": 2.3290052028, "energy_corrected_per_atom": -3.5953007281, "energy_uncorrected": -28.762405824600002, "w_energy": 7.003e-07, "w_forces": [1.18514e-05, 1.2306e-05, 1.0503100000000001e-05, 1.63962e-05, 1.5217500000000001e-05, 1.21397e-05, 1.08598e-05, 1.46213e-05], "hash": "560106702863166941857825810029706317975...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000091341266063833406517
10000913412660638334065172533977365417095156032919951242054304108946190745212494244053381702910538725682106918562731625686358371993011008326178573799098519
2025-04-16T20:04:30
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.119248
[ [ -0.0232125278, 0.1236884292, -0.059846019 ], [ 0.0579531578, 0.017702714300000002, -0.087090215 ], [ -0.08769294870000001, 0.0603534695, 0.0651929289 ], [ -0.1065351096, -0.086961757, 0.0014180299 ], [ 0.0508693448, -0.0591863778, 0.00273...
[]
null
null
null
null
null
null
0.154548
0.116436
null
CO_1568102393091446682608353
1568102393091446682608353659497357829063235618981477505995443490676839928983039374469333603708039672470825501134250870187058566504506116013314905656441795
5014848768192392482451030179050635528783414213371587144509335439318098230067946949632247667423469022193305029529674734623162261326410735012932312753899112
[ [ -0.345675, 7.530696, 7.428832 ], [ 7.656376, 0.494592, 7.5382169999999995 ], [ 6.911214, 7.619165, 0.318604 ] ]
[ [ 7.251880000345914, 8.094826999939377, 14.833420999719914 ], [ 7.6362199997696285, 4.3668819997054955, 11.001353999335103 ], [ 3.685558000044475, 0.45012600056185886, 3.8193020000511657 ], [ 10.719656000279198, 11.631820000486002, 14.925815000556621 ], ...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2045/MD_7538713521675870309402045.json
null
{"dmin": 4.7234394877, "energy_corrected_per_atom": -0.2649059634, "energy_uncorrected": -2.1192477076, "w_energy": 1.96e-08, "w_forces": [5.071e-07, 5.112e-07, 5.09e-07, 5.074e-07, 5.138000000000001e-07, 5.151000000000001e-07, 5.049e-07, 5.082000000000001e-07], "hash": "753871352167587030940204515372798094915575369112...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000073097004215481325770
10000730970042154813257709633068129274959230320613865112727250001724447361974113130918251807163554109255730497230011533075605579293508522228913607135139972
2025-04-16T19:02:27
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.802935
[ [ 0.8399522995, 0.6513559734000001, 0.6525359483000001 ], [ -8e-10, -1.3046478093, -1.3035139768000001 ], [ -0.8399522987, 0.6513559725, 0.6525359476 ], [ 0, 0.0019358634, -0.0015579192000000001 ] ]
[]
null
null
null
null
null
null
1.844249
1.085299
null
CO_4165563875250300999244304
4165563875250300999244304329888597164545497300103089120578366257392601697053927662809968325405985278320797261800114635222633414830422497970679498897064061
8700070515193928757229581518162153363899378284529716400220460298597321799854454198620779773944538780829953806168300460187746240885231242996157191773057947
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6864400000000002, 1.6864400000000002, 1.6864400000000002 ], [ 3.37288, 0, 0 ], [ 1.6864400000000002, -5.05932, 5.05932 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3575/MD_5757444182271173441013575.json
null
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.7007336599, "energy_uncorrected": -2.8029346398, "w_energy": 2.41e-08, "w_forces": [2.488e-07, 1.445e-07, 2.488e-07, 6.358e-07], "hash": "5757444182271173441013575844060836388603575613397143070780999382150358315678996440285921494265033216683738872688732347280...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000079748189185542867521
10000797481891855428675211958337154041737319056411176546006687513530050483718619262180151029487289883533564825226410783680139602140690600363745149737485078
2025-04-16T21:28:46
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-4.09916
[ [ 1.0126726641, 0.7304072087, 0.020554817700000002 ], [ 0.0315299236, 0.30208229140000004, 0.1628272254 ], [ 0.0072136298, 0.20824269880000001, -1.4048602311 ], [ -0.6410337912, -1.0446619843, -0.1524279138 ], [ -0.4103824263, -0.19607021460000...
[]
null
null
null
null
null
null
1.44723
1.139189
null
CO_1297783712850123995121256
12977837128501239951212562075163967912849989333994214442634151891355982786100492018813028332193939978839749560095547497088803064715630809003659953954784225
2943298543309615845966052953279888550865103061002086803204866701690351233619357540992224392509657857803902689037337381914731603841602037307689221763826230
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.536553, -2.451426, -2.252261 ], [ 5.279407, -0.017696, 0.301484 ], [ 2.172218, 2.215345, 0.386283 ], [ 5.796197, 0.103603, -2.302667 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0174/MD_1957763934601597759690174.json
null
{"dmin": 2.6577034790000003, "energy_corrected_per_atom": -0.8198320017, "energy_uncorrected": -4.0991600085, "w_energy": 2.56e-08, "w_forces": [2.6390000000000003e-07, 6.037e-07, 2.239e-07, 2.674e-07, 2.1830000000000002e-07], "hash": "195776393460159775969017479635187696762063720318255112988421259028629940978356755803...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000236172073003511579389
100023617207300351157938953237779484211481976215976372859566634127759872764533573912609653336209419717473089488503597138184662437899365838762698922938079
2025-04-16T18:21:33
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.042117
[ [ 0.3181542934, -0.0119900743, 0.3019977218 ], [ 0.0106218454, -0.006701462500000001, -0.1829247893 ], [ -0.5052837532, 1.2957806281, 0.3158500602 ], [ 0.1765076143, -1.2770890912000001, -0.4349229927 ] ]
[]
null
null
null
null
null
null
1.426226
0.852255
null
CO_8769945529330960609904603
8769945529330960609904603827002266691333209074658278811870669630651916996790925927180994707413335293101239829857978489001533435333256374719749135837037889
11605520304611805690195132419012641100902525421451148794372609189483725877383125064979315846056524803206892035197986117003079922895172818944508226844327837
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 4.9276 ], [ 3.55221, 0, 1.51248 ], [ 3.21661, 2.80434, 2.4638 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3405/MD_1102123220428886377363405.json
null
{"dmin": 2.9802617231, "energy_corrected_per_atom": -0.5105291412, "energy_uncorrected": -2.0421165648, "w_energy": 2.19e-08, "w_forces": [4.858e-07, 5.605e-07, 1.909e-07, 2.0320000000000002e-07], "hash": "110212322042888637736340541056076342668050778828622944347099144625692025395910224280186517352124421351307268633080...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000207771960476262129453
10002077719604762621294531311676532592838597822117158883478995869209790434537775804741239074961550237664449455873459994216675670014846687001288287060494460
2025-04-16T20:58:52
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.119044
[ [ -1.5844039304000002, 0.2626531594, -3.2482094036 ], [ 1.4765894949, 0.1986788518, 3.5735445639 ], [ -0.2715452262, -0.2911452279, 0.421765294 ], [ 1.4164376494, -0.1459219254, -0.0238426653 ], [ -1.0370779878, -0.024264858, -0.723257789 ...
[]
null
null
null
null
null
null
3.871694
2.152796
null
CO_5205830020311607713096997
5205830020311607713096997351143472285786229548575626542701725307781436066441052366221411426897635926044666198250136514147497096097200598270430373104543811
11618985868310188298841917744811279534511533263302304918606640469857674963718860842512298631611400093850449167305311734961238190755827114856717206486864661
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0.875501, -0.11516599999999999, 1.772454 ], [ -0.46825000000000006, 4.876557, 0.078148 ], [ -2.249331, 3.258867, 2.8078529999999997 ], [ 0.153729, 2.39804, 3.567253 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4908/MD_1559800988008300244434908.json
null
{"dmin": 1.9802420030999999, "energy_corrected_per_atom": -1.0238087345, "energy_uncorrected": -5.1190436725, "w_energy": 2.85e-08, "w_forces": [5.33e-08, 4.7100000000000005e-08, 5.63e-07, 2.4850000000000003e-07, 2.895e-07], "hash": "15598009880083002444349088390899112017264831600965217740338851055170558396628270212840...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000217434321649251605808
1000217434321649251605808839754227051037440973163100309164968665688348678937595437050834497096833596593121349946245849166360957721172048159330063495675049
2025-04-16T16:48:31
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.085168
[ [ 0.107552302, 0.1120977385, -0.0022727213000000002 ], [ -0.112097738, -0.10755230210000001, -0.002272721 ], [ 0.0045454361, -0.0045454364, 0.0045454423 ] ]
[]
null
null
null
null
null
null
0.155366
0.106202
null
CO_9572323954556728158638082
9572323954556728158638082272008623953801765611735296362576826801168127156692111174300754088492184299498945836871866908802108213719713247298934627240154330
3897324573105600420286907436826393175372375806068442782642762447534559476843682317972152537023706874252244313274626766584516281131979327369566903668304259
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.77171, 3.77171, 0 ], [ -1.88585, 5.65756, -3.77171 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9272/MD_5170928346258080526719272.json
null
{"dmin": 5.3340034353, "energy_corrected_per_atom": -0.028389252700000003, "energy_uncorrected": -0.0851677581, "w_energy": 1.7600000000000002e-08, "w_forces": [4.5500000000000004e-07, 4.5500000000000004e-07, 4.659e-07], "hash": "517092834625808052671927262245015174723544144641795567927356105658826861723992027639594571...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000263337254609359648183
1000263337254609359648183142365531585971777771223530656650364603793476499493657949910607174730765708781546224512314971058991385511678063606721442823943916
2025-04-16T22:04:30
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.047724
[ [ 1.2068666188, 0.5971498241000001, 0.5969087767 ], [ -0.6035538331, -1.2047100024, 0.6075535886 ], [ -0.6065147902, 0.6435666241, -1.1684592142999999 ], [ 0.0032020045000000002, -0.0360064458, -0.0360031509 ] ]
[]
null
null
null
null
null
null
1.478081
1.116843
null
CO_6552025983225014611560335
6552025983225014611560335351854545691433614927588220145649486531989142070012731540453062656613365622153710319062692198589958195232022035441243259833812978
8921594839198521737056904478292714395528951627042507410969336405647958373672262465791263953651370858438289136692419546590211217426565229713669616297748278
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.06546, 2.06546, 0 ], [ 2.06546, 0, 2.06546 ], [ 2.06546, 4.13092, 6.19638 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3826/MD_5542806358112068024963826.json
null
{"dmin": 2.9210015445, "energy_corrected_per_atom": -0.7619309892, "energy_uncorrected": -3.0477239568, "w_energy": 2.48e-08, "w_forces": [2.069e-07, 2.059e-07, 2.083e-07, 6.54e-07], "hash": "55428063581120680249638261354364454087416921339750911927997398788123132617901783807931678884341229646534306880096824755837408274...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000100109995265456273809
10001001099952654562738095720171570646922952343517596011854099618033919802147178914492774655477001500422907513203774348037825395906574220978645039846110327
2025-04-16T20:35:09
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-22.103181
[ [ 2.875e-7, 5.7000000000000006e-9, -0.42266042810000004 ], [ -4.37e-8, -2.75e-7, -0.0292278508 ], [ -9.65e-8, 2.615e-7, 0.0058583304 ], [ -8.360000000000001e-8, -2.512e-7, -0.0056401537 ], [ -1.2e-9, 8.91e-8, 0.0291149773 ], [ -6.26...
[]
null
null
null
null
null
null
0.42266
0.152509
null
CO_3831522365253496136429239
3831522365253496136429239963493225275752150769422614841464480010118067595680536136003974058197956950093534070383568180339523528905018799097187401481831000
10901238917182006183828834350077178477139962469368898221916355113317801997771539031236627030691498526638647789986427028737934340511322775467752983392922121
[ [ 2.5907999999999998, 0, 0 ], [ 0, 2.5907999999999998, 0 ], [ 0, 0, 11.175031 ] ]
[ [ 0, 0, 0 ], [ 1.2953999999999999, 1.2953999999999999, 1.8319719997313941 ], [ 0, 0, 3.6639449996280624 ], [ 1.2953999999999999, 1.2953999999999999, 5.495917000476959 ], [ 0, 0, 7.327889000208354 ], [ 1.2953999999999999, 1.29539...
[ true, true, true ]
Cu6
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29 ]
6
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2356/MD_1191025519757971191432356.json
null
{"dmin": 2.5907998241, "energy_corrected_per_atom": -3.6838635244, "energy_uncorrected": -22.1031811462, "w_energy": 8.278e-07, "w_forces": [1.85485e-05, 2.18433e-05, 2.18612e-05, 2.18613e-05, 2.1843500000000002e-05, 1.85499e-05], "hash": "11910255197579711914323560321952399586904572197742503243506451262805878416562943...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000176139456762415487326
10001761394567624154873265833143699828101453642761331250579995022285844655948070425055162825666680488520156178741015288607254786275048756645201260414893632
2025-04-16T21:21:56
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.341124
[ [ 0.715600507, 0.7156005069, 0.0009920546 ], [ -0.7063079368, -0.0092446927, -0.0000957549 ], [ -0.0092446927, -0.7063079367, -0.00009575520000000001 ], [ -0.000047877400000000003, -0.000047877600000000004, -0.0008005444000000001 ] ]
[]
null
null
null
null
null
null
1.012012
0.606388
null
CO_7757157964681992055299217
7757157964681992055299217265572321302708868058279156536265224272858156931531852128699173397948219050646625210667020081952723035828937305889022783421198689
2133139856649444702758251302294585617983012812270754369893457872592644635235874683598426856283243141101270313204060981692929378264678611218335002945850340
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.66617, 0, 0 ], [ 0, 3.66617, 0 ], [ 0, 0, 7.33235 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7800/MD_1714650199701770144597800.json
null
{"dmin": 3.66617, "energy_corrected_per_atom": -0.3352810345, "energy_uncorrected": -1.3411241378, "w_energy": 2.0200000000000002e-08, "w_forces": [2.637e-07, 3.561e-07, 3.561e-07, 5.338e-07], "hash": "1714650199701770144597800779028033035469570402073992998311937677801118522806467432556152988322642289670004241753136561...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000169216613255071704490
1000169216613255071704490978486705910999491567215260930275336329883486312756020071554371924860250622606133330080303158442621546576936552146472211649155868
2025-04-16T16:56:48
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-19.021382
[ [ 4.1970000000000003e-7, 0.0000014143, -1.8668666662 ], [ -7.84e-7, -6.17e-8, -1.8668667022 ], [ -4.15e-8, -4.005e-7, -1.049e-7 ], [ -5.7500000000000005e-8, -5.607e-7, -8.080000000000001e-8 ], [ 1.823e-7, -3.3160000000000003e-7, 1.866866752...
[]
null
null
null
null
null
null
1.866867
1.244578
null
CO_6753687340687301456771651
6753687340687301456771651751671293026578059323959855571003868560387921109911486391218947561457211839446684042737376812219161845953551616370847249798944833
3035745537592020482936539977175201450867767382882659645792715172716553927605357675756303304749592560563523752361451670611845203463774137665578546418625292
[ [ 3.304734, 0, 0 ], [ 0, 3.304734, 0 ], [ 0, 0, 5.618048 ] ]
[ [ 0, 1.652367, 0 ], [ 1.652367, 0, 0 ], [ 0, 0, 1.6523670000653568 ], [ 1.652367, 1.652367, 1.6523670000653568 ], [ 0, 1.652367, 3.3047340001307135 ], [ 1.652367, 0, 3.3047340001307135 ] ]
[ true, true, true ]
Cu6
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29 ]
6
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6397/MD_6435757947829569470526397.json
null
{"dmin": 2.313314, "energy_corrected_per_atom": -3.170230323, "energy_uncorrected": -19.0213819382, "w_energy": 3.652e-07, "w_forces": [2.1504e-06, 2.1504e-06, 9.6449e-06, 9.6449e-06, 2.1504e-06, 2.1504e-06], "hash": "643575794782956947052639732660577175581919098938137339763608865115342606500821327669229877351786516657...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000107472930314299988601
10001074729303142999886018238308602398686416687594013635759157363083020541523667151794825951088258463157770584747996727732503859415536002446214374103405532
2025-04-16T17:17:12
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-24.069877
[ [ -0.0343541065, 0.0694151147, -0.078489272 ], [ 0.0856455889, 0.0221016019, 0.0141284945 ], [ 0.0211910488, 0.056854314600000004, 0.0675298455 ], [ -0.0295124052, 0.043691637900000004, -0.0177597362 ], [ -0.041462167, -0.0658228988, -0.043...
[]
null
null
null
null
null
null
0.128106
0.094217
null
CO_2188488256592677558455283
2188488256592677558455283894914851913068616660598868020453939010537672543373018194566812210417685177402544628075994882269395916713157544255000538752198248
2330378126788431101768677635583619089032829473953439556649280479845520608782956465785540697810946450604331902783493070562992901195469121851478936608437518
[ [ 0.27306199999999997, 3.995024, 4.253726 ], [ 4.337568, -0.23163099999999998, 4.196172 ], [ 4.336739, 4.211286, -0.076468 ] ]
[ [ 0.3087130003206337, 3.9384510001632176, 4.195679000102526 ], [ 4.525620000073048, 1.8622929999263016, 6.339487000294657 ], [ 6.522886999939565, 4.0451719997511315, 2.0890059999847703 ], [ 6.406113000363388, 1.8836150002775223, 4.240951000222612 ], [ ...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7431/MD_9785580500619576064627431.json
null
{"dmin": 2.7620711285, "energy_corrected_per_atom": -3.0087345917, "energy_uncorrected": -24.0698767336, "w_energy": 2.988e-07, "w_forces": [7.795900000000001e-06, 7.8279e-06, 7.8262e-06, 7.8664e-06, 7.8282e-06, 7.7633e-06, 7.853800000000001e-06, 7.7761e-06], "hash": "978558050061957606462743132560841215883607177194883...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000326430936454266550856
1000326430936454266550856735676565506323230084384076912345243337027504005140646115789460443480397763946044085804735970143770220756728996584493517812763154
2025-04-16T18:43:26
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.101177
[ [ 0.0117511594, 0.0435824493, -0.1060583237 ], [ -0.0117511594, -0.0435824493, 0.1060583237 ] ]
[]
null
null
null
null
null
null
0.115264
0.115264
null
CO_1681813117499827635481173
1681813117499827635481173479683205169521063734185397825543191088004006121735537947872554205966003661848206111346391224195930493227321374647008775347490787
12235053300848750683948000726315342597194760592207326365602363938976093490426218396951149293190234966020089510084842776506419654737626955306606568765986595
[ [ 6.396161, 0, 1.6400709999999998 ], [ -3.004082, 6.553087, 0.40748599999999996 ], [ 0, 0, 11.864163 ] ]
[ [ 0, 0, 0 ], [ 4.24773200024908, 2.942925000068938, 9.267584999544987 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6697/MD_4980751998091002963256697.json
null
{"dmin": 5.5880004897, "energy_corrected_per_atom": -0.050588434200000004, "energy_uncorrected": -0.1011768683, "w_energy": 1.78e-08, "w_forces": [4.6420000000000004e-07, 4.6420000000000004e-07], "hash": "4980751998091002963256697621821218703074146537859496443647298615088610334522079570874166357871763673148286417233954...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000308383810201381451755
10003083838102013814517551336049670568737724550004274791930009708057196348764782665074310371182354930054180166956013403952325249449788302489656068853446450
2025-04-16T15:23:14
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-6.521156
[ [ -0.0592893763, 0.042493381600000005, 0.0368969809 ], [ 1.1095992423, 0.8941776806, -0.11752893830000001 ], [ -0.8825874284, 0.1181473667, -0.36418588890000003 ], [ -0.2112280426, -1.1227152517, 0.2528286043 ], [ 0.043505605, 0.0678968228, ...
[]
null
null
null
null
null
null
1.429887
0.770396
null
CO_1182851214340341652664772
11828512143403416526647725441567650546977836832799218873526665970603616809388067829281652884804876221858364548644498555773518204926842089408836733169554904
12105096579138156977671861170026273832443154010563255617759663799617265188683972502827072241792073993888888516161845549013294555141741851353211968337634276
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -1.839383, 1.783761, 5.022286 ], [ 0.458068, 1.910429, 5.853519 ], [ -1.037667, 4.116458, 4.306015 ], [ -1.266627, 1.488578, 1.077946 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3770/MD_1540481301153461757793770.json
null
{"dmin": 2.2320788512, "energy_corrected_per_atom": -1.3042311821, "energy_uncorrected": -6.5211559105, "w_energy": 3.34e-08, "w_forces": [8.760000000000001e-07, 2.896e-07, 4.5800000000000005e-07, 3.722e-07, 8.452000000000001e-07], "hash": "1540481301153461757793770034536542506864369062647715412001599355018285854429638...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000385031761094647238981
10003850317610946472389816737522115744559851971274406968658642972479187301129073153967830758113637515464229577867731762152656490658357845202896912048982224
2025-04-16T20:58:52
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.147769
[ [ 0.31833297050000003, 0.4976193776, -0.17928303240000001 ], [ 0.5544215946000001, 0.7767926379000001, -0.2223777929 ], [ -0.1622462364, -0.5392816176, 0.3770336939 ], [ -0.7105083288, -0.735130398, 0.024627131400000002 ] ]
[]
null
null
null
null
null
null
1.022666
0.82441
null
CO_1057984918293239426400754
10579849182932394264007549362606758599464244781715612117706167773204404165417008421501590634272572723513841241888013590221143574277234628415119960730569269
9149871255178235903315124696172049284957584203715383640658485522600864183801706913025271007233801261873803263296585838520597735702742511778078590786195384
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.4125, 1.70625, 1.70625 ], [ 1.70625, 3.4125, -1.70625 ], [ 5.11875, 3.4125, 1.70625 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9245/MD_4444344981822986236349245.json
null
{"dmin": 2.4130018908, "energy_corrected_per_atom": -0.7869423102, "energy_uncorrected": -3.1477692408, "w_energy": 2.51e-08, "w_forces": [4.809e-07, 3.388e-07, 4.551e-07, 3.2460000000000003e-07], "hash": "444434498182298623634924528403277022221380751205677969538588271994175906715982793793814169103763436218920553295516...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000401219573233240869367
10004012195732332408693678980443482372049040169531177875484086444843824294400785173569128665285729494490580373050824124959200722936726113389390080850396679
2025-04-16T17:13:10
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.304815
[ [ 0.0036792437000000002, 0.0028654455, 0.0323300791 ], [ -0.0036792437000000002, -0.0028654455, -0.0323300791 ] ]
[]
null
null
null
null
null
null
0.032665
0.032665
null
CO_2805142926944745154058629
2805142926944745154058629342154034685274187216664951920442754536434267345572359565281492038591499727287413306032319868361614343272939076480771680871495027
13251017283782027900771331108078357316202429636108472051999231142379071150348310794472603844642833871749704945697078824272141767521576293222132042888528395
[ [ 4.997274, 0, -1.033258 ], [ -4.18382, 7.460954, 4.736053 ], [ 0, 0, 10.586392 ] ]
[ [ 0, 0, 0 ], [ 0.5421859997384498, 4.204037000288208, 7.591922000518188 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2892/MD_7448605445731246130752892.json
null
{"dmin": 5.080000344, "energy_corrected_per_atom": -0.15240749250000002, "energy_uncorrected": -0.30481498500000004, "w_energy": 1.86e-08, "w_forces": [4.912000000000001e-07, 4.912000000000001e-07], "hash": "7448605445731246130752892973941989591277345170819029084412971804476067637710815583571732961478131716033512178148...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000459287974513528411372
10004592879745135284113723279221498374086345270757527597370924142259152241221321561665245833829373329842695164692351396939075548441611311691444958255877804
2025-04-16T20:04:51
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.15474
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_5913080611386560331793919
5913080611386560331793919602040396727558157935004834819854856997148672135580316398571275952305055473506357994505877872508392880898421565308560649508436370
11014540710704491048496900404867839843799644985955989897537857552348884164222857675638559444230866863328582672167960206014950940998185179945715788053480685
[ [ 1.1570719999999999, 0, -2.993806 ], [ -0.411914, 2.6477500000000003, 3.760871 ], [ 0, 0, 5.304012 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1292/MD_1231345569036812070021292.json
null
{"dmin": 2.4130004999, "energy_corrected_per_atom": -3.1547398004, "energy_uncorrected": -3.1547398004, "w_energy": 3.579e-07, "w_forces": 9.4525e-06, "hash": "12313455690368120700212923354561851429451642964392571799082122105364868861645174925756369956971418218712760404365898421759636330718635788703668589881047404", "i...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000489660498864696765278
10004896604988646967652784737413446577266454943021362697094143123818848181952513400282127558904077478623825066053853002075654500467026029938272530989780234
2025-04-16T18:16:44
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.508966
[ [ 0.0033262001, 0.054100327000000004, 0.6865748273000001 ], [ 0.45717488110000004, 0.4925131655, -1.1388888159000001 ], [ -0.1207665187, -0.0290541294, 0.15066595500000002 ], [ -0.3397345625, -0.5175593631000001, 0.3016480335 ] ]
[]
null
null
null
null
null
null
1.322364
0.723755
null
CO_9280358532838071883609551
9280358532838071883609551964207366755043609995561728469148834283001378033233065154300295336997704841945503875097380298178067825364900626304402652311380576
10269409483734224403792606015788610173583675124835954407129040521931241163098967000783133011539372299668730661271664071177521280968375299786232433945104292
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 2.794 ], [ 2.08596, 0, 0.935182 ], [ 1.24488, 2.07487, 1.397 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2907/MD_8087900899455132436772907.json
null
{"dmin": 2.285995833, "energy_corrected_per_atom": -1.3772414492, "energy_uncorrected": -5.5089657968, "w_energy": 3.49e-08, "w_forces": [6.247e-07, 3.3510000000000003e-07, 8.872000000000001e-07, 6.247e-07], "hash": "8087900899455132436772907294413592667820162473280440589669264143678070046562630833120160726887273770505...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000550619683084301248682
10005506196830843012486827321716438794280464061545389736631648277131987737755735091204565395012935145935613211152146909560345793849386784627978522671445879
2025-04-16T20:14:53
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.745495
[ [ 0.17975538060000001, 0.0876139249, 0.1050689437 ], [ -0.7857377808, 0.1005414703, 0.5009132843 ], [ 0.5009133992, -0.100541453, -0.7857376029 ], [ 0.1050690011, -0.08761394210000001, 0.17975537490000001 ] ]
[]
null
null
null
null
null
null
0.937233
0.581563
null
CO_1166195106487524262530152
11661951064875242625301521849916930328212342300176423085694212982474091652171213037987049595215046926289416254566243906849210908944722995768604774871011063
225900256513454035494070764303745754915312493005545170028613750266568551220480735399802040972111164630902365092261789859313935784721460501247106223155752
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 5.11875, 1.70625, 0 ], [ 3.4125, 1.70625, 1.70625 ], [ 3.4125, 3.4125, -3.4125 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5181/MD_2665175686451630546935181.json
null
{"dmin": 2.4130018908, "energy_corrected_per_atom": -0.6863736847, "energy_uncorrected": -2.7454947388, "w_energy": 2.3900000000000002e-08, "w_forces": [6.006e-07, 3.361e-07, 3.361e-07, 6.006e-07], "hash": "26651756864516305469351815585319124231962118066614710590262875567737667079544532149119277372543687972226993323634...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000599082413183212508751
10005990824131832125087515248251369841467426760985873603146065533568377906641465655589741988670847566778758267047141036426521900738857692462987891819729348
2025-04-16T16:31:50
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.419279
[ [ -0.3341194803, 0.11444685310000001, -0.4235605677 ], [ 0.3341194803, -0.11444685310000001, 0.4235605677 ] ]
[]
null
null
null
null
null
null
0.551487
0.551487
null
CO_8431003540012771724528927
8431003540012771724528927394244291330457799035650489114245803859418173750019191514717783751369158191771082374136919172400908357185503548875950524308534565
4243308891677492418861960291544466808349354760074014051754934140189416005832970471269257928484864885357500254680889733957739464407852596103882461212822506
[ [ 1.3964729999999999, 0, 6.974843 ], [ 0.866551, 5.695207, 4.716843 ], [ 0, 0, 15.745344 ] ]
[ [ 0, 0, 0 ], [ 0.8834779999956784, 2.02738099980005, 12.175744999424364 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4714/MD_9278811125316219947334714.json
null
{"dmin": 3.3020006714, "energy_corrected_per_atom": -1.2096393567, "energy_uncorrected": -2.4192787132999998, "w_energy": 3.16e-08, "w_forces": [6.4e-07, 6.4e-07], "hash": "927881112531621994733471411913835333838887777808059002754290617394825251092823371029797324702947141874161286565356962125859366219774334215915629939...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000571375729235252422352
10005713757292352524223523442848928187969761789841961010656281440365160751443103702014539698161798926429668928096957641939343692752309619241311463009170167
2025-04-16T20:53:37
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.047989
[ [ 0.8743718735, 0.8757065864, 0.8730875726 ], [ -0.8747299135000001, -0.8744338358, -0.8743861273 ], [ 0.1353890842, -0.0461182879, -0.0436721032 ], [ -0.1350310442, 0.0448455373, 0.0449706579 ] ]
[]
null
null
null
null
null
null
1.514707
0.831991
null
CO_3906740645426828301217672
3906740645426828301217672281735588432257608376094768735011039611695711952572947090894432999187326135744409409755896110880009747030953369995470298413629472
5586349217729046571528743622247024005852068465495535562644082873330145469244957074396733304284590817957985922755461926851311095083226165662095533244958040
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6131199999999999, 1.6131199999999999, 1.6131199999999999 ], [ -1.6131199999999999, 4.83935, -4.83935 ], [ 3.22623, 3.22623, -6.45247 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7824/MD_2567596188776384896287824.json
null
{"dmin": 2.7940057986999998, "energy_corrected_per_atom": -0.5119973732, "energy_uncorrected": -2.0479894928, "w_energy": 2.2000000000000002e-08, "w_forces": [1.7600000000000001e-07, 1.7600000000000001e-07, 5.671e-07, 5.671e-07], "hash": "256759618877638489628782412747120903035048630717683857379825067558142144220709923...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000599479141382271155294
10005994791413822711552945994736944771372809379550942532025293134806453111857132318678485232229918921746679337894736773963586694026344547024435126415287183
2025-04-16T21:21:56
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-17.538713
[ [ -4.52e-8, 1.857e-7, 0.9076659768 ], [ -2.9010000000000004e-7, 4.67e-8, 0.9076659722 ], [ 1.469e-7, 2.03e-8, 0.0000024465 ], [ 4.5800000000000005e-7, -4.6910000000000004e-7, 0.0000025043 ], [ -5.4500000000000005e-8, 1.6300000000000002e-7, ...
[]
null
null
null
null
null
null
0.907669
0.605112
null
CO_5995098316053214998505546
5995098316053214998505546103739032639908646271582756458896868006122781755768300783808004181109572327294317913478497249082530930335087217886990032553064277
13074566385903357021570703873033787398286807809610667986797843846403527328947309136287352561332526499429935545967264230969763858236745076333012539820919818
[ [ 4.023155, 0, 0 ], [ 0, 4.023155, 0 ], [ 0, 0, 8.046309 ] ]
[ [ 0, 2.0115769999218336, 0 ], [ 2.0115769999218336, 0, 0 ], [ 0, 0, 2.0115769997597903 ], [ 2.0115769999218336, 2.0115769999218336, 2.0115769997597903 ], [ 0, 2.0115769999218336, 4.023154999675789 ], [ 2.0115769999218336, 0, ...
[ true, true, true ]
Cu6
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29 ]
6
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0925/MD_5898880363052408264770925.json
null
{"dmin": 2.8447994752, "energy_corrected_per_atom": -2.923118875, "energy_uncorrected": -17.5387132502, "w_energy": 2.707e-07, "w_forces": [3.9195e-06, 3.9195e-06, 7.1486000000000005e-06, 7.1486000000000005e-06, 3.9195e-06, 3.9195e-06], "hash": "58988803630524082647709258985442194655478158542652693658616495492726550320...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000628847512556468547879
10006288475125564685478790000614549254275706446972164474035290910917071896792897308724701537074663035925103161701566339412877364616922826340333364229073006
2025-04-16T15:44:35
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-28.820964
[ [ -0.0000431048, -0.0000014448000000000001, 17.4559318487 ], [ 0.000036034, -0.0000012509, 17.4559293769 ], [ 0.0000039893, 0.0000021263, 0.1441832634 ], [ -5.066e-7, -7.479000000000001e-7, 0.1441808552 ], [ 0.0000039632000000000004, 1.857e-7, ...
[]
null
null
null
null
null
null
17.455932
7.040046
null
CO_8671173107138786191021622
8671173107138786191021622437181971838407192248973931273508477533739580607217443791309390060053395318768036202331605546200431338444835661046305502727724112
8288395316241351562489328711577165655041617534631493893421615360935998614550483108748331047067797557690696458920883683501606238441173064695971997189947516
[ [ 3.592102, 0, 0 ], [ 0, 3.592102, 0 ], [ 0, 0, 8.890454 ] ]
[ [ 0, 0, 0 ], [ 1.796051, 1.796051, 0 ], [ 0, 1.796051, 1.7960510000077272 ], [ 1.796051, 0, 1.7960510000077272 ], [ 0, 0, 3.5921020000154544 ], [ 1.796051, 1.796051, 3.5921020000154544 ], [ 0, 1.796051, 5.388...
[ true, true, true ]
Cu10
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
10
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4287/MD_1140697558203335128274287.json
null
{"dmin": 1.7062490000000001, "energy_corrected_per_atom": -2.882096448, "energy_uncorrected": -28.8209644801, "w_energy": 2.586e-07, "w_forces": [2.23e-08, 2.23e-08, 6.6905000000000006e-06, 6.6905000000000006e-06, 6.829600000000001e-06, 6.829600000000001e-06, 6.6905000000000006e-06, 6.6905000000000006e-06, 2.23e-08, 2....
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000673103405485987712795
10006731034054859877127953980685449399147380585733263065089309494433154679890463406726789973739423063998449631294902821052004138763775627502636679638906211
2025-04-16T16:04:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-78.933231
[ [ -0.9697234847, -0.3299265315, -0.0514384877 ], [ -1.5422729135000002, 0.3120965604, 0.0129642876 ], [ -1.0352360911, -0.1862983815, 0.0102913699 ], [ -1.1746273867, 0.0046416068, 0.0841554359 ], [ -0.7679547989000001, -0.07144680440000001, ...
[]
null
null
null
null
null
null
1.805529
1.125729
null
CO_7321856345283117676882668
7321856345283117676882668536736373841724960655745848693381529328110374309548696274676391906148234894991923683665642415122174537554890057271753885628844095
3981949349687723438410073043747168507379408782907192722422634690686679957450238981161054288799033195099451773340658441805954979703878793395694055020336631
[ [ 4.770562, -8.037944, 0.133375 ], [ 4.57239, 8.207618, 0.091572 ], [ -0.445115, -0.618684, 31.524736 ] ]
[ [ 4.488661000015573, 6.763344000684667, 6.0107029996633425 ], [ 4.518469999871833, 8.12079500014909, 3.993410000577167 ], [ 4.683863000231318, -6.691287000283697, 2.0685240012734893 ], [ 4.64877199988195, -8.164695000316296, 8.013710999687715 ], [ ...
[ true, true, true ]
Cu31
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
31
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3382/MD_4589408075524120860493382.json
null
{"dmin": 2.2782636738, "energy_corrected_per_atom": -2.5462332506000003, "energy_uncorrected": -78.9332307687, "w_energy": 8.3e-08, "w_forces": [1.0684e-06, 6.307000000000001e-07, 1.0407e-06, 9.185000000000001e-07, 1.3689000000000001e-06, 5.665e-07, 8.183000000000001e-07, 1.4516e-06, 1.1302e-06, 7.332e-07, 1.4308000000...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000644396134142801545414
10006443961341428015454143551429075944516065225228257340523872486154928230702925967526863441806783067462222376586594479646714572570696281474578420904070108
2025-04-16T20:14:53
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-11.93905
[ [ 0.2305324327, -0.14608693350000002, -0.0575325153 ], [ -0.21483917230000002, 0.0904621848, -0.11554178250000001 ], [ 0.055187029900000004, 0.1508287797, 0.1615542091 ], [ 0.028366870800000003, -0.0795819511, 0.07011407700000001 ], [ -0.0294765622...
[]
null
null
null
null
null
null
0.44149
0.254405
null
CO_6838512331069469750527710
6838512331069469750527710219916770313360159198632368744464456899751343673713839304542306472013963427433494923835451026073166206879305031488275263656669168
6374385255259017577100539009085115016826890542334946538191867620286761564346115765275769642893309048557275910152034420745327403802295318110964944224893352
[ [ 6.595831, -0.12553899999999998, -0.30342399999999997 ], [ 0.22161599999999998, 6.788315, -0.208304 ], [ -0.044164999999999996, 0.048841999999999997, 7.049522 ] ]
[ [ 6.8098180002209165, 6.544392999812246, -0.5075520003568162 ], [ 3.3630780000131937, 6.673190999778687, -0.26604999975084503 ], [ 6.647004999682992, 3.276682000092658, -0.33773899985337574 ], [ 0.023517000285210903, 0.028070999770867296, 3.590383999939431...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0397/MD_6428058024296339660230397.json
null
{"dmin": 3.1310597841, "energy_corrected_per_atom": -1.4923812358, "energy_uncorrected": -11.9390498866, "w_energy": 3.7400000000000004e-08, "w_forces": [9.170000000000001e-07, 9.257e-07, 9.396000000000001e-07, 9.766e-07, 9.793e-07, 8.918000000000001e-07, 9.108e-07, 8.271e-07], "hash": "64280580242963396602303978899537...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000605932401984471439296
10006059324019844714392969385167180222564846417882326335524020365150376746223682769635211905200095338839121625463834830768192671085332043787552152283344946
2025-04-16T22:04:30
DS_39v8vn61tlzl_0
2
FHI-aims
DFT-PBE
-4.495656
[ [ 0.40216950890000003, -1.8066628187, -0.7452987053 ], [ 0.6168930970000001, -0.7435232299000001, 0.2368947884 ], [ 0.1408606088, 0.8909249028, -0.4021518952 ], [ -0.6188704072, 0.2647279453, 0.39720847540000004 ], [ -0.5410528075000001, 1.3945...
[]
null
null
null
null
null
null
1.995305
1.268129
null
CO_1101663570698337278152562
11016635706983372781525625468248994514008862843485498388004426012245629915071036952309869846056686375319629435113393954634052005449420798179522845147029152
11558124423216167492795063792982212187461542902356797281239448414821140528034860898089437401623134157423999749200458760100582234412290610812397769335256335
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -4.356849, -0.10271799999999999, -1.45891 ], [ -2.337468, -2.6538180000000002, -0.7161000000000001 ], [ 1.092795, -2.924526, -2.1241120000000002 ], [ -0.759995, 1.8230279999999999, 0.6688069999999999 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5858/MD_2257093223562680704025858.json
null
{"dmin": 2.0852640821, "energy_corrected_per_atom": -0.8991312595000001, "energy_uncorrected": -4.4956562975, "w_energy": 2.67e-08, "w_forces": [1.413e-07, 3.538e-07, 3.5630000000000003e-07, 4.37e-07, 2.011e-07], "hash": "22570932235626807040258586025873356219432711222431469120859630127912474003060393256753307879324231...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000699567303688231787975
10006995673036882317879757141432414941627971846124344095076395251042826522652620689325288226827302752905039792255495544201805824392766204383345318916673582
2025-04-16T17:17:21
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.828134
[ [ -9.1045896637, 2.076920636e-25, -7.5401342788 ], [ -2.0526550831, 1.6615365080000002e-25, 2.261446599 ], [ 11.1572447468, 8.307682542000001e-26, 5.2786876798 ] ]
[]
null
null
null
null
null
null
12.34296
9.072844
null
CO_4899854852655045956865959
4899854852655045956865959924947748116022284751165935384546497362648607119658587998998370099079036482180629836422548633944171349726988511644953468627264375
1730498465215041327833069836958841884128575909358727429224518711854676127333954318009945191415800755732764180143078026647508337114629729612238246429014708
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 2.63313 ], [ 1.37042, 0, 1.1328 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8203/MD_1059536348800068632518203.json
null
{"dmin": 1.778000792, "energy_corrected_per_atom": -0.609377877, "energy_uncorrected": -1.8281336311, "w_energy": 2.3e-08, "w_forces": [4.3000000000000005e-09, 5.8800000000000004e-08, 4e-09], "hash": "10595363488000686325182033622468384622234335910843367365824606846628061461681216129101538080723683331223712344471103162...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000725128259566302241857
10007251282595663022418574476199318602458709127305072558685132666800508552234787923781595238484256813577126654784781727057842579610517137169938066493571340
2025-04-16T21:17:32
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.125149
[ [ 0.0027675809000000003, -0.0043391347, 0.0057899082 ], [ -0.0055293162, -0.0090031776, -0.0025517802 ], [ 0.0148774836, 0.007284405000000001, 0.0013964705 ], [ 0.0035213677000000003, 0.0385656099, -0.003537409 ], [ -0.012239429500000001, 0.006...
[]
null
null
null
null
null
null
0.043696
0.024847
null
CO_4995289602011617890685172
4995289602011617890685172619941917013754035355543217778181080851457568497697332050310257633456044497981766015582649111246520674610971913111614248842176697
2354307246642752414535257203529364528777673651618515814985408147712640883466085683752645324700660879712961080680508224966717588118634373516674855597779412
[ [ 13.232381, 0.030494999999999998, -0.252928 ], [ 0.03134, 13.190609, -0.6768449999999999 ], [ 0.28565599999999997, 0.49454099999999995, 14.300837 ] ]
[ [ 0.2825560005759655, 13.02139699986088, -0.647839000472527 ], [ 7.074208000494768, 0.6297319999786525, 14.122406000320701 ], [ 0.0782299995016974, 6.559940999658082, -0.044875000198002196 ], [ 13.154869999413929, 0.5911730002281785, 6.624687000696178 ],...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5350/MD_8926643944711552870665350.json
null
{"dmin": 5.9794215458, "energy_corrected_per_atom": -0.0156436081, "energy_uncorrected": -0.1251488646, "w_energy": 1.75e-08, "w_forces": [4.6340000000000003e-07, 4.6340000000000003e-07, 4.633e-07, 4.6270000000000003e-07, 4.633e-07, 4.63e-07, 4.625e-07, 4.6270000000000003e-07], "hash": "89266439447115528706653506275773...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000772717634834252108852
10007727176348342521088525468490125576624218230804037463879892917015651722616275834804892033552497721518883225940474550642636906996250276458926262200753662
2025-04-16T17:39:46
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-176.013521
[ [ 0.8277553231, 0.7830061706, 0.8011802798000001 ], [ -0.17567881100000002, -0.1098635579, -0.0762646111 ], [ -0.6017816192000001, -0.0295445291, 1.0718297801 ], [ 0.30503921700000003, -0.0050946884, 0.9043881311 ], [ 1.0761797373, -0.549590720...
[]
null
null
null
null
null
null
1.392899
0.816854
null
CO_6988904387633451508739897
6988904387633451508739897229101131490153838717908889759517099189134061041342526038699265297033796446347505457344071733601398192404028707905726193782821696
2269670329806989607971563597953586698239507043840619498156407209881443518886284325011834577333825021667315830623591359068374981879434402337900097318060994
[ [ 19.100763, -0.035276, -0.013132 ], [ 0.113911, 19.443434, -0.099391 ], [ 0.08611, -0.008454999999999999, 19.240767 ] ]
[ [ 19.145029000411405, -0.006682000535677298, 19.191217999994755 ], [ 2.4540680002168607, 2.4113379990486408, 2.389256000725639 ], [ 1.3150000004414113, 2.3965190000388477, 19.219795999528415 ], [ 3.6757849995947245, 2.4272349993538733, 19.181763000612342 ...
[ true, true, true ]
Cu64
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, ...
64
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4572/MD_2693781622892680559204572.json
null
{"dmin": 2.330167666, "energy_corrected_per_atom": -2.7502112674, "energy_uncorrected": -176.013521113, "w_energy": 2.248e-07, "w_forces": [2.0192e-06, 5.6609e-06, 2.3635e-06, 3.1067000000000003e-06, 2.4126e-06, 2.9039000000000003e-06, 2.5996e-06, 3.2111e-06, 2.2201e-06, 5.7724e-06, 3.6105e-06, 5.2087e-06, 2.2020000000...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000725353561745686110159
1000725353561745686110159632833252467282555632437457116448165795085649742972779895230109658558381029711542721279405615841294951840651616489070722588476080
2025-04-16T16:33:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-14.440274
[ [ -0.0000020413000000000003, 1.199e-7, -0.9197136377 ], [ 7.533000000000001e-7, -8.72e-8, -0.32261720190000004 ], [ 9.096e-7, 7.16e-8, 0.32261726820000003 ], [ 3.784e-7, -1.043e-7, 0.9197135715 ] ]
[]
null
null
null
null
null
null
0.919714
0.621165
null
CO_1211945904152873618194811
12119459041528736181948117365091901698849115380515789373595189415953948209565564144894471509260098231648244904117707601984193213194009002349329853513756560
10569593533115195203004705861484096647566590858877922404448118389924664779074774242392538493106022663677284807763664314958081619976128656032344722252173110
[ [ 3.592102, 0, 0 ], [ 0, 2.54, 0 ], [ 0, 0, 5.588 ] ]
[ [ 1.796051, 1.27, 0 ], [ 0, 0, 1.2700000001524 ], [ 1.796051, 1.27, 2.539999999746 ], [ 0, 0, 3.8099999998984 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0337/MD_3361314376697573271190337.json
null
{"dmin": 2.5399998415000002, "energy_corrected_per_atom": -3.6100685362, "energy_uncorrected": -14.4402741448, "w_energy": 7.195000000000001e-07, "w_forces": [1.0294e-05, 1.72102e-05, 1.72102e-05, 1.0294e-05], "hash": "33613143766975732711903372493608372081864251461557792774481757551049490009950114722660500177678495999...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000773796338410764461262
10007737963384107644612621928408692257302553959407427245690814977496587872878250427981961441481632783287957855773549391565579468400982137447129104324610448
2025-04-16T18:26:36
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.828544
[ [ 0.030101585400000002, 0.8113971390000001, 0.0009692373000000001 ], [ -0.0413521395, 0.8501179689, 0.8435234545 ], [ 0.0019941741, -0.8444926918000001, -0.8425263674 ], [ 0.00925638, -0.817022416, -0.0019663244 ] ]
[]
null
null
null
null
null
null
1.198308
1.005062
null
CO_6737281905573147794367676
673728190557314779436767662438232895228229667968325261827641648824735413186029919927905863094914879108804167683368157073198909209819588058760449771754858
3607170894200144090995121296965998058774313401399817781308467748948990262565769774648626242649345185011949844478729690412397037496236776746823833178086136
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 4.6927, 0, 0 ], [ 4.6927, 2.34635, 2.34635 ], [ 0, 2.34635, 0 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6059/MD_1086509205331690890216059.json
null
{"dmin": 2.34635, "energy_corrected_per_atom": -0.9571361112000001, "energy_uncorrected": -3.8285444448, "w_energy": 2.75e-08, "w_forces": [4.375e-07, 2.98e-07, 2.996e-07, 4.3530000000000004e-07], "hash": "108650920533169089021605901253724141936370647902984841390726293388802683934317431097063397626463174503764021119228...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000742272323255760351633
10007422723232557603516338880973728717546265244048322275108599081469351644938674724186436406623389226284810153347537704641544828062644847523845666919522860
2025-04-16T16:55:04
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.030558
[ [ 0.0003354902, 0.0000053448, 0.0003040488 ], [ -0.0190251292, 0.056281425, 0.017736283800000002 ], [ 0.0185061828, -0.055906946400000004, -0.0183175704 ], [ 0.00018345620000000001, -0.0003798234, 0.0002772379 ] ]
[]
null
null
null
null
null
null
0.062001
0.031158
null
CO_1138449433977465512643669
11384494339774655126436696569502289299935074785470276108557872634674877580346107318905822369309533560097221970042599688342116006347773884849960059616313700
11220434106460005774732876638867271678497847537055167931403995220681190535333151174372316035533350634928248738723962041663537818786623866440760687582997558
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 7.03905, 0, 3.51953 ], [ 5.27929, 5.27929, 5.27929 ], [ 7.03905, 3.51953, -3.51953 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5248/MD_3326694965454800109445248.json
null
{"dmin": 5.8364726864000005, "energy_corrected_per_atom": -0.0076394795, "energy_uncorrected": -0.0305579178, "w_energy": 1.75e-08, "w_forces": [4.618e-07, 4.601e-07, 4.601e-07, 4.618e-07], "hash": "3326694965454800109445248711876434538113831503237193869399488200838436514553696861777643406989518760459338643536064400597...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000881593770508159368788
10008815937705081593687888160317416477245955748454035683769203908723600684224894418781972094395924831824466174430155778099339439971834234361996358266124556
2025-04-16T16:50:09
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.003555
[ [ -0.0024059421, -0.0023052733, 0.0023052733 ], [ 2.3900000000000002e-8, 0.0046105227, -0.0046105227 ], [ 0.0024059181, -0.0023052494000000002, 0.0023052494000000002 ] ]
[]
null
null
null
null
null
null
0.00652
0.004875
null
CO_5744853348980990747929556
574485334898099074792955688249366796355902638681668502063908820028987223652445580949362466009124769864215406784670234500205670586304991939665274869459866
12335738184111340922486139576537532450577302572472081226551472944425653073326197585878508615115016583042758008640042028629616336634397958650231644344893282
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -4.13092, -4.13092, 4.13092 ], [ -8.26184, 0, 0 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1598/MD_4940504160195073727231598.json
null
{"dmin": 7.154963322, "energy_corrected_per_atom": -0.0011851597, "energy_uncorrected": -0.0035554791000000003, "w_energy": 1.74e-08, "w_forces": [4.6060000000000003e-07, 4.6050000000000003e-07, 4.6060000000000003e-07], "hash": "4940504160195073727231598292616840005650764987391854184537408430344355928629597913322247691...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4910004411055037869469299
491000441105503786946929929294618489689635223890360696411200272286666360035344152164697081622133834016493603928982096500363865720612914646383942832422106
2025-04-16T17:58:24
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.980114
[ [ 0.9843847205, 0.0003781691, 0.2371030519 ], [ 0.0004322091, 0.0011600564, -0.0018916068000000002 ], [ -0.9848195786, 0.0005596835, -0.2354120401 ], [ 0.0000026489, -0.0020979089, 0.000200595 ] ]
[]
null
null
null
null
null
null
1.012565
0.507368
null
CO_1322179678661707355827698
13221796786617073558276989675566717850850225913696542831659261029204969537347566788065144618544563010815105129756983193074031459621427676534505759511806642
4607065760848994745997280079205874464314685499538796470366836492183746284872178779877548076133091174274130484690860317413790137508818822453223871161552856
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 7.62 ], [ 3.45784, 0, 0.8297329999999999 ], [ 0.9142359999999999, 6.53548, 3.81 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4551/MD_1165912085435527367914551.json
null
{"dmin": 3.5559969512, "energy_corrected_per_atom": -0.24502853670000002, "energy_uncorrected": -0.9801141468000001, "w_energy": 1.9400000000000002e-08, "w_forces": [2.53e-07, 5.124000000000001e-07, 2.53e-07, 5.124000000000001e-07], "hash": "116591208543552736791455154620096700940121409543458386310433025594021270093238...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4910271090037702961312263
4910271090037702961312263535611152768132673236861156268613830127240016436865666717449546623541895195005411909369987696726482317813272689286079226706037285
2025-04-16T21:22:14
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.788391
[ [ 0.0261933841, -0.7229619908, 0.09713199 ], [ -0.0261933841, 0.7229619908, -0.09713199 ] ]
[]
null
null
null
null
null
null
0.729928
0.729928
null
CO_3029416924017677177224858
3029416924017677177224858139742133419410893853227075799875743727638495679030788552464309672713011593124089139802782781748320046073092477276939325517980766
13060066122823267915184619016317869743316507701029480657019823719231053928276345523162284281858108034637341823259157491778415914106959410026164557500543734
[ [ 4.42702, 0, 1.768218 ], [ 3.467152, 5.271211, 3.686746 ], [ 0, 0, 7.888092 ] ]
[ [ 0, 0, 0 ], [ 5.769279999971582, 2.811737000059007, 4.326463000404739 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4399/MD_3031201225599701579424399.json
null
{"dmin": 3.4290003682, "energy_corrected_per_atom": -0.8941956526, "energy_uncorrected": -1.7883913052, "w_energy": 2.66e-08, "w_forces": [4.5800000000000005e-07, 4.5800000000000005e-07], "hash": "303120122559970157942439927618174137483220885714058542607105002169454173678626976680238314702228574460826148991258433662378...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902685540246489666454042
4902685540246489666454042632504808503445124955483399920326634211944811385826726559678817074811282905520130746524644515346840394503808529731836811916482932
2025-04-16T15:45:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.670892
[ [ -0.0913032406, -0.0037934619, -0.43808312600000004 ], [ 0.0913032406, 0.0037934619, 0.43808312600000004 ] ]
[]
null
null
null
null
null
null
0.447513
0.447513
null
CO_2862070958625679861850657
2862070958625679861850657101903759556069600860357716271373825736727287058243533255364171088080279074168472031668739634325153208528770969471737080623074406
6146892661321624149692159792288159061988007266820977204964445900945419706277166208668933205085729028913824659013760998143773474273912395257187211432281634
[ [ 4.285426, 0, -3.54825 ], [ -4.683918, 5.682375, 3.427234 ], [ 0, 0, 10.661355 ] ]
[ [ 0, 0, 0 ], [ 0.19429600010631107, 2.735890000038, 7.326345999731073 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7785/MD_3475014603310050101877785.json
null
{"dmin": 4.3180007015, "energy_corrected_per_atom": -0.33544619400000003, "energy_uncorrected": -0.6708923880000001, "w_energy": 2.0200000000000002e-08, "w_forces": [4.447e-07, 4.447e-07], "hash": "34750146033100501018777850913627738114831385520257788639915281010951698963248582696710484145401143414711830294226039965206...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902455105848181217510641
4902455105848181217510641331806301457500389992938580008383527995888921071054133527261518328843778444171423309380325005259568911069981084500685593543932475
2025-04-16T21:22:14
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-41.291482
[ [ 1.533e-7, 5.5800000000000003e-8, 0.5940103889 ], [ 1.823e-7, 1.6720000000000001e-7, 0.5940107775 ], [ 4.69e-8, -3.7820000000000004e-7, -0.1988336243 ], [ 1.6190000000000001e-7, 6.09e-8, -0.1988336268 ], [ -8.79e-8, -1.7600000000000002e-8, ...
[]
null
null
null
null
null
null
0.594011
0.266184
null
CO_5272325115479102038429844
5272325115479102038429844629198356449125689500775444497319257679442962816150133279354313101808590738834146691242067050359026425344607873188865574142216239
11583815957215143906999288397112681278604686503187519862817531482720746054961281122551575426260566025351430893383841240230269279353545130087348946710468022
[ [ 3.735787, 0, 0 ], [ 0, 3.735787, 0 ], [ 0, 0, 17.931775 ] ]
[ [ 0, 0, 0 ], [ 1.8678930001516996, 1.8678930001516996, 0 ], [ 0, 1.8678930001516996, 1.8678930002376724 ], [ 1.8678930001516996, 0, 1.8678930002376724 ], [ 0, 0, 3.7357869992752124 ], [ 1.8678930001516996, 1.8678930001516996, ...
[ true, true, true ]
Cu12
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
12
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0144/MD_4052262918418197808220144.json
null
{"dmin": 2.6415996137, "energy_corrected_per_atom": -3.4409568315, "energy_uncorrected": -41.2914819784, "w_energy": 5.391000000000001e-07, "w_forces": [1.0525400000000001e-05, 1.0525400000000001e-05, 1.3697700000000001e-05, 1.3697700000000001e-05, 1.42388e-05, 1.42388e-05, 1.42388e-05, 1.42388e-05, 1.3697700000000001e...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902625921252177915943106
4902625921252177915943106381355260177349886625113706437172778933101864846982962202825930863601905892442209071019544956896415509326724169218301460409935278
2025-04-16T21:29:37
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-7.035477
[ [ 3.3000000000000004e-8, 0.0001602667, -1.865e-7 ], [ 3.72e-8, -0.0001602626, 1.365e-7 ], [ 6e-10, -0.0001613377, -1.022e-7 ], [ -7.08e-8, 0.0001613336, 1.522e-7 ] ]
[]
null
null
null
null
null
null
0.000161
0.000161
null
CO_9989629068772907182526298
9989629068772907182526298967277430447185955896530235411940940330400316149780433254470726026646719391524530015171851823589765611620727073270938292193444920
13274693498138986467135546907941803502360141169108094816751320201470855307627594391921505885596816456245505859585002565651125779466794862185255512013903076
[ [ 2.419675, -4.191, 0 ], [ 2.419675, 4.191, 0 ], [ 0, 0, 12.549522 ] ]
[ [ 0, 0, 3.1373809994709756 ], [ 0, 0, 9.412141999470975 ], [ 2.4196750000000002, 1.3970000002794003, 3.1373809994709756 ], [ 2.419675, -1.3970000002794003, 9.412141999470975 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5269/MD_9950740005691263501675269.json
null
{"dmin": 2.794, "energy_corrected_per_atom": -1.7588692527, "energy_uncorrected": -7.0354770108, "w_energy": 4.45e-08, "w_forces": [1.1756e-06, 1.1756e-06, 1.1756e-06, 1.1756e-06], "hash": "9950740005691263501675269784680914612735132917503486409176399273759959603963181506121178855786433544950532184223430772260967835417...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902395437047388464886301
4902395437047388464886301198094323189147035221459740542933541926345839230831864463617628658687665199624720332177518502252074296922330629781923492990606472
2025-04-16T21:09:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.079263
[ [ -0.0109505107, -0.0290958942, 0.0991887598 ], [ 0.0109505107, 0.0290958942, -0.0991887598 ] ]
[]
null
null
null
null
null
null
0.103947
0.103947
null
CO_1401105213064877079393692
1401105213064877079393692262208335252250237166914069274872272289304918074107234570227773057339723480998209244284372669056633734457504870977171717640761265
7601651313106099367010941240523033235646839825970699507245238568546390633269435734502216776631377156808540825331345517280809221648129349320844318992084675
[ [ 6.564713, 0, -2.948093 ], [ -11.96883, 6.116219, -5.137903 ], [ 0, 0, 15.055683 ] ]
[ [ 0, 0, 0 ], [ -0.5990669998791879, 0.6974640000276021, 5.511841999610662 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5936/MD_1100789780136372422665936.json
null
{"dmin": 5.5879996005, "energy_corrected_per_atom": -0.0396314716, "energy_uncorrected": -0.0792629433, "w_energy": 1.77e-08, "w_forces": [4.632e-07, 4.632e-07], "hash": "11007897801363724226659362591522334067476957980958460470086677287530280375591260949675133604810667252758661200408850597218336450423239886886668468611...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902100694472575380907214
4902100694472575380907214572297212714294191572964578487896962241829028895800420606968939212991319521544803241584651923858529546909969339606888054826242640
2025-04-16T21:52:07
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.05825
[ [ 0.6245282894, 0.0384246542, 0.2736396316 ], [ -0.6245282894, -0.0384246542, -0.2736396316 ] ]
[]
null
null
null
null
null
null
0.682928
0.682928
null
CO_8415443865191643173099385
8415443865191643173099385798148092576417372089123765314205426759619563176332095865521365651024372231568874649539951814704515460716995796236595839081162378
9408178240048525303225065952704407264773717700201063149493769570792612612142211319413848993581701293631856557999941431192511593757502881827866345934188508
[ [ 4.629406, 0, 7.760673 ], [ 2.47746, 3.641242, 9.325206 ], [ 0, 0, 12.263084 ] ]
[ [ 0, 0, 0 ], [ 3.779346999766923, 0.43612499999020926, 12.057099999130218 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6054/MD_3958327821420740086756054.json
null
{"dmin": 3.8099997599, "energy_corrected_per_atom": -0.529124854, "energy_uncorrected": -1.058249708, "w_energy": 2.21e-08, "w_forces": [3.9860000000000004e-07, 3.9860000000000004e-07], "hash": "39583278214207400867560543794099118401505871925298744319699502301050495459189916507007472510398493403553210068197237267500729...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4902998151885126087695062
4902998151885126087695062200369260507867047414218433559953992572940817911718522394842280545348857836662419777885070026146302195976096850549583811727872491
2025-04-16T17:20:25
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.346895
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_7774253859476621733699105
7774253859476621733699105547951743863978826976952938099606804570398040791683433779784634640034186634273127345353923384546642797406735472825182892105688131
9837821873460262160181203748880988981975841845160348608366928219647484012617340971305436705484643084463062613277123191203003052411054006390045702799366684
[ [ 2.794, 0, 0 ], [ 0, 27.94, 0 ], [ 0, 0, 27.94 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4296/MD_5099204166368473709184296.json
null
{"dmin": 2.794, "energy_corrected_per_atom": -1.3468954003, "energy_uncorrected": -1.3468954003, "w_energy": 3.42e-08, "w_forces": 9.044000000000001e-07, "hash": "5099204166368473709184296484804690075314066043385399632971047533788138324151362403772024122875038558925647493354399115051967116470987560598656003745922391", ...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4904087708930878288706666
4904087708930878288706666966994367385184432630339389730910999281351247764529386395818735193829731546819931764371010024986312600972128395746711155685296841
2025-04-16T17:18:49
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-9.50297
[ [ -2.7382953, -0.5591073982, 1.4914397789 ], [ 3.7868095421, 0.33214368910000003, -0.6078570285 ], [ 3.6921375179, -2.4438959198, -1.3976859442 ], [ -0.19751412940000002, -3.2099219713, -5.6386011071 ], [ -0.9577606388000001, 6.2979955969, ...
[]
null
null
null
null
null
null
8.1557
4.344899
null
CO_8903332286330171245972744
8903332286330171245972744860914736392208933267898625529944227135935228602212248894812565703016081332272191219288475029783530639688522845544627341108317012
5985076498490243951809406969039858584728173852318028685439183373020208741601805502206439691966034745364919231099225229285486447222559220477001669970361801
[ [ -2.627711, 2.277402, 2.627702 ], [ 2.387843, -2.379769, 2.269581 ], [ 2.626232, 2.455739, -2.360771 ] ]
[ [ 2.3524479997596535, 2.3718009999942744, 2.447398000233254 ], [ 3.6077529997449616, 1.2312830000333348, 1.2089230001742841 ], [ 1.1123809999215382, -1.0968690000580685, 1.1900800001733507 ], [ 1.2414530000523776, 1.273135000160312, -1.0795070000488962 ]...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6824/MD_1293541803654144337156824.json
null
{"dmin": 1.9335650121999999, "energy_corrected_per_atom": -1.1878712343, "energy_uncorrected": -9.5029698746, "w_energy": 3.12e-08, "w_forces": [7.47e-08, 5.21e-08, 3.65e-08, 1.9100000000000002e-08, 1.22e-08, 4.27e-08, 1.511e-07, 1.569e-07], "hash": "129354180365414433715682485118610654317743774976755498049543823931028...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4904537409284816768071626
4904537409284816768071626192271018562793968312215246731038279822226791985520808705421104687679831890931512161078618549327373932902448623908341085099388227
2025-04-16T21:30:02
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.003299
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_4833731499255028909575805
4833731499255028909575805165685937211789786812574442630901900157193336454931128196443564858846508304408244908638371985128190902915946513619903462205920456
2412901019991967666769108103542030376252149176724123963466924716652148576794637582848074620800503249829053217648394938098057181524935853544462922447365335
[ [ 4.78611, 0, 9.504321000000001 ], [ -0.8538779999999999, 4.503812, 11.917594 ], [ 0, 0, 17.570451 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7941/MD_1720378826569657564667941.json
null
{"dmin": 7.112000139, "energy_corrected_per_atom": -0.0032994819000000002, "energy_uncorrected": -0.0032994819000000002, "w_energy": 1.75e-08, "w_forces": 4.61e-07, "hash": "17203788265696575646679418729509994257868342888034254820499531085819342238591077658375494066568819798285759396820533838807224989900525588334352014...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4904696913400445608404062
4904696913400445608404062700797906780704541788675570092912248303648142720289205849245787542614282102843361859278450125091445002039793518130083541766003885
2025-04-16T18:03:25
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-120.623626
[ [ 0.1531538116, -2.0350000000000002e-7, 1.3583536115000001 ], [ -0.1531536588, 3.2400000000000004e-7, 1.3583536068 ], [ 0.0325327976, 6.454e-7, 0.0044575277 ], [ -0.0325335295, -7.65e-8, 0.0044575283 ], [ -0.0129128379, 5.683e-7, 0.03664512...
[]
null
null
null
null
null
null
1.366961
0.143982
null
CO_1127817838634346242158074
11278178386343462421580741741879441420624540202364771923529106316465200618333385194521016388475196196763195764467035967455773406050610527513655713915427185
5963594185570758968974289446856115985361921131140915917762461996593466397562158189437848170837362779292644711993215502011919426353618088393152187073868635
[ [ 4.771919, 0, 0 ], [ 0, 4.771919, 0 ], [ 0, 0, 67.48512 ] ]
[ [ 0.09543800015524759, 0, 16.87128 ], [ 2.290521000224833, 2.385958999902889, 16.87128 ], [ 0, 2.385958999902889, 18.558408 ], [ 2.385958999902889, 0, 18.558408 ], [ 0, 0, 20.245536 ], [ 2.385958999902889, 2.385958999902889, ...
[ true, true, true ]
Cu42
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
42
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9402/MD_2508265015400340072529402.json
null
{"dmin": 2.8448000527, "energy_corrected_per_atom": -2.8719910994, "energy_uncorrected": -120.6236261735, "w_energy": 2.557e-07, "w_forces": [2.3546000000000003e-06, 2.3546000000000003e-06, 6.747000000000001e-06, 6.747000000000001e-06, 6.7441e-06, 6.7441e-06, 6.75e-06, 6.75e-06, 6.752700000000001e-06, 6.752700000000001...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4904378438650882686077210
4904378438650882686077210081649671332181133403216051526910022256312133554204603186221877094025807775336263263554943809030387059620439371134825110258957631
2025-04-16T17:50:51
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.403593
[ [ 0.8858074136, 0.8858074123, -2e-10 ], [ -0.8858074188, 0.8858074204, 2e-10 ], [ 0.8858074188, -0.8858074175, 2e-10 ], [ -0.8858074136, -0.8858074152000001, -2e-10 ] ]
[]
null
null
null
null
null
null
1.252721
1.252721
null
CO_2764169604743637068458693
2764169604743637068458693229796021871261683030419620675078298283134223150893078556979209126521303292573911324349285931000731972361983014040652075896981819
7512245468210314933626937670402316654764678501355171935282944637382758996988213953161119803112509403708365662223586581460960868341778000007814566434585556
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.63965, 0, 0 ], [ 0, 2.63965, 0 ], [ 2.63965, 2.63965, 0 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1554/MD_7516910834962123175431554.json
null
{"dmin": 2.63965, "energy_corrected_per_atom": -1.3508983592, "energy_uncorrected": -5.4035934368, "w_energy": 3.43e-08, "w_forces": [3.529e-07, 3.529e-07, 3.529e-07, 3.529e-07], "hash": "751691083496212317543155482990150246433002511924620830434693963113584991258597612715161884966533321765987051099713770038084141887092...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4906907816090583548374580
4906907816090583548374580125619828304128200982014169400135262074033433457473177631304859444892336385353426165618704658045117496870505099902637616102549316
2025-04-16T15:45:08
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.473846
[ [ -0.0571652049, -0.9632978939, 1.1167785728 ], [ -0.1033472036, 0.027351809600000002, -0.28495214280000003 ], [ -0.0029461718000000003, -1.101841612, -0.239246702 ], [ -0.5347622455000001, 1.1666254433, -0.7137543261 ], [ 0.6982208259, 0.87116...
[]
null
null
null
null
null
null
1.475942
1.099857
null
CO_4980305186695680494616627
4980305186695680494616627558724076512856245954347736783446784659315603180118121930931203251004620809101904521077001798669779514625119116568220593999515239
1781653002874412985522396301300250187418582203047459661648059308371299925269658326648322253119519302747089720791149041578590662608583977803369385200702737
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -0.5634279999999999, 0.227485, 6.030881 ], [ -1.527218, 0.6034809999999999, 2.012102 ], [ 0.535376, -2.143565, 1.4241000000000001 ], [ -2.611567, -1.581424, 1.744587 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8088/MD_9297926731981629565288088.json
null
{"dmin": 2.4538106871, "energy_corrected_per_atom": -1.0947692961, "energy_uncorrected": -5.4738464805, "w_energy": 2.96e-08, "w_forces": [2.461e-07, 7.16e-07, 3.445e-07, 2.479e-07, 3.46e-07], "hash": "9297926731981629565288088048735904203880208833740978038317729565501013416485875404833178760068572807241562212623423400...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4908924747788926269115261
4908924747788926269115261910213373574820687987275963509820796443379507464681680691786840739349514557601688384724052620590326377303479483004177901060675305
2025-04-16T17:28:31
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-6.025402
[ [ -0.48078492030000003, -0.3154892744, 0.2580424622 ], [ -0.1414635378, -0.8110608225, 1.1228821689 ], [ 1.1786514787, 0.15845523420000002, -0.7495656867 ], [ -0.2235836867, 1.1578610968, -0.3536959792 ], [ -0.3328193339, -0.18976623410000001, ...
[]
null
null
null
null
null
null
1.405765
1.026548
null
CO_1242182428351510742477047
12421824283515107424770473648929869078021820722358567549047272980686125105675929705562864446132519188387909072093600273224240917106120134748504173671359835
6279951605556395788718486390777880869563428312294501077025601764423499801786774454427344031913329409901932971141603445731609806533912183432742115146516298
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0.011765, 4.77291, -2.666723 ], [ -1.082739, 2.910882, -0.878015 ], [ 1.083066, 1.6536469999999999, -0.897346 ], [ 2.895577, 5.596263, -0.28460399999999997 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0485/MD_7417880590490959078970485.json
null
{"dmin": 2.1709007819, "energy_corrected_per_atom": -1.2050804855, "energy_uncorrected": -6.0254024275, "w_energy": 3.1500000000000004e-08, "w_forces": [5.958e-07, 2.833e-07, 2.797e-07, 3.3090000000000003e-07, 6.802000000000001e-07], "hash": "74178805904909590789704856309902335621888447464806058944278101682272851332461...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4908379781266826552772907
4908379781266826552772907570760313932024716891074399672751186460375183221427257117725119721688740422744705777569338344340182493983028721476993774166560794
2025-04-16T16:08:40
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.035829
[ [ 0.0114089576, 0.0113156929, 0.0339936492 ], [ 0.022616185900000002, -0.0226263397, -0.0452576637 ], [ -0.0340251435, 0.0113106468, 0.0112640145 ] ]
[]
null
null
null
null
null
null
0.055423
0.043536
null
CO_1070490991380265131240637
10704909913802651312406376787711408529346324202065069451549831191398298237855532063769265385400524343125995724438173453791602986825047513236440286966559329
9307882655339686278094458214413484487295549359437236492373554980574525566367998259809708525464968566398315868334611340015979021449083891123183854131351295
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.83309, 1.83309, 5.49926 ], [ 7.33235, 0, 3.66617 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2434/MD_5539710202769234379462434.json
null
{"dmin": 6.0796626916, "energy_corrected_per_atom": -0.011943104000000001, "energy_uncorrected": -0.0358293121, "w_energy": 1.75e-08, "w_forces": [4.6200000000000003e-07, 4.6130000000000003e-07, 4.6200000000000003e-07], "hash": "5539710202769234379462434575307716023706027904657665945937755860995777794157384988857115745...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4908667552809313705570109
4908667552809313705570109908713456390727676984203918512566233186996436467035479359431436382205879297683975659255055793447732790866883779641881844878544127
2025-04-16T21:09:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.325628
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_4631543523680296898645294
4631543523680296898645294078421724206827068784727525058713593529087571942935824051441330816286201286442944103357658690104602275983384249065876284767204207
1656100584007779928849761431731797906183472960045220813260603670086515054879496688670979936876457940574691774619327220130557003273286276540746246167406361
[ [ 3.955065, 0, -2.29361 ], [ -1.147157, 3.743404, -3.283729 ], [ 0, 0, 6.716214 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2360/MD_6432184774527011368722360.json
null
{"dmin": 4.5720002172, "energy_corrected_per_atom": -0.3256280775, "energy_uncorrected": -0.3256280775, "w_energy": 2.01e-08, "w_forces": 5.314e-07, "hash": "6432184774527011368722360613276169792698088428459299244117616006388900726183013543814485441823947004378907890643170324614528270563279639693807272871367323", "id":...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4908419855296650020096453
4908419855296650020096453389352776484039494453105197950908067188001241028161668846646144856590473712105132047559158748387380777267977425928967599588799737
2025-04-16T17:31:19
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.938996
[ [ 0.24361760200000002, -0.030061089500000002, -0.2592920119 ], [ -0.24361760200000002, 0.030061089500000002, 0.2592920119 ] ]
[]
null
null
null
null
null
null
0.357051
0.357051
null
CO_3673192357139536468834587
3673192357139536468834587253047881918366546250751048095038022501674309567890609244302215101433468549975987625796774473021430047765138301472978112059792994
4299240040493873943273636264187650831421907204121518561117970409172243707198716647648095453722895853214771190164788900255109438738395937753668865332221086
[ [ 5.03841, 0, -1.578224 ], [ -0.998767, 3.164206, -4.834572 ], [ 0, 0, 7.994674 ] ]
[ [ 0, 0, 0 ], [ 0.4093639999524235, 0.329147000143631, 4.478301000089456 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1678/MD_4048502241585948421321678.json
null
{"dmin": 3.4290000073, "energy_corrected_per_atom": -0.9694980785, "energy_uncorrected": -1.938996157, "w_energy": 2.77e-08, "w_forces": [6.481e-07, 6.481e-07], "hash": "404850224158594842132167835859288351643560823613062107408862746598022676686903740600850570069430509164085313253973563547035380667209585204854601044234...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909955350557858073498307
4909955350557858073498307917968091313138086977942653310208437112548645356621275751675528621368021914155540739276271879452875309564050748286127314516541733
2025-04-16T18:59:11
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-7.313049
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_1077036921406998461948023
10770369214069984619480234267356418104011709291950047073273458953289879098790897081381122245149449786190612993109559410518593330222064960658616620479607226
7246851712797135376528528705524084656290449835363353328185538553005728428934636796949341570209756031499485704027015462947271218540345558526249131912940074
[ [ 3.042572, 0, 0 ], [ 0, 3.042572, 0 ], [ 0, 0, 2.586187 ] ]
[ [ 0, 0, 0 ], [ 1.521286, 1.521286, 1.2930930000900527 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1365/MD_7861562195180551420911365.json
null
{"dmin": 2.5101218485, "energy_corrected_per_atom": -3.6565243865, "energy_uncorrected": -7.3130487729, "w_energy": 0.00042721400000000003, "w_forces": [2.07313e-05, 2.07313e-05], "hash": "78615621951805514209113658873203685681350323935714658220516488376408335242451995513890722511410272247979701538653613644344294443639...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909437731560358661568655
4909437731560358661568655194901214881552446900509807252240783484791094193570682070030578292963037108729046403410941000934738788141583591180610571519366952
2025-04-16T19:03:57
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-7.767549
[ [ 0.2013524472, 0.2085473326, 0.0253248077 ], [ -0.042867343, -0.0911732061, -0.0036181653 ], [ 0.012320575700000001, -0.1171931996, -0.0929707072 ], [ 0.011313327000000001, -0.0338596254, 0.1568959463 ], [ -0.1398910113, 0.032008328, -0.01...
[]
null
null
null
null
null
null
0.290992
0.174799
null
CO_8567907189539633035195705
8567907189539633035195705882477992796348350851868138242039914180323396458727947308019732909143242067036909008371215575086172145892065695556099096304098920
430932136323896315499464582143193173363073053398752675326190520336432239711436172162046630437882735768838124673603346842842774015580714011972409883309293
[ [ -4.920137, 4.355301, 4.419481 ], [ 5.025566, -4.887372, 4.8798189999999995 ], [ 4.721391, 4.391005, -4.841179 ] ]
[ [ 5.071259000380672, -4.763463000198466, 4.818506999866889 ], [ 7.213915000025995, 1.6282939998718957, 2.214733000110285 ], [ 7.219295000228421, 1.9025180001462467, -2.346742000477814 ], [ 2.2622650005009715, 2.2776759996310525, -2.284648000034027 ], [...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6028/MD_5308057878943777675666028.json
null
{"dmin": 3.5971428233, "energy_corrected_per_atom": -0.9709436528000001, "energy_uncorrected": -7.7675492226, "w_energy": 2.77e-08, "w_forces": [6.742e-07, 7.239000000000001e-07, 7.151e-07, 7.128e-07, 7.164e-07, 7.197000000000001e-07, 7.181000000000001e-07, 6.746000000000001e-07], "hash": "53080578789437776756660289406...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909703574900358211427978
490970357490035821142797863503755629480002648391413534514861916711394961083952006721138837099267511318787330295669401380954204393063600486653106436550444
2025-04-16T15:46:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.042722
[ [ 0.1033365925, 0.0132190936, 0.09584878420000001 ], [ 0.2189321823, 0.1641852796, -0.39120649360000004 ], [ -1.0471670823, 0.5520880295, 0.5944488782 ], [ 0.7248983075000001, -0.7294924028, -0.29909116880000003 ] ]
[]
null
null
null
null
null
null
1.324662
0.753668
null
CO_2413230106013640489957987
2413230106013640489957987337374442703200143128116846987404610844836584384616525229479387159612116740581919866966167877414797696947304261548848518500024249
4542617311592752646010651152052752367968697902479108118933615205412026862518193945708858399128177453994452128400932707776040136139616104243657032692488385
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 7.62 ], [ 3.98631, 0, 2.89665 ], [ 1.76153, 1.2633100000000002, 4.42519 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6431/MD_6846851542044453578176431.json
null
{"dmin": 2.9802739364, "energy_corrected_per_atom": -0.5106805285, "energy_uncorrected": -2.0427221138, "w_energy": 2.19e-08, "w_forces": [5.68e-07, 4.7190000000000004e-07, 2.103e-07, 2.699e-07], "hash": "6846851542044453578176431546769295045002939933460295923766050992700194620619885631067169963851505603781902773434658...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909021942121317617947014
4909021942121317617947014137083686730453752821806462387491210407896888867983100960957495340003051016549688586518454455086389863384496576559851281432089327
2025-04-16T15:43:52
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-47.662503
[ [ -0.0750423067, -0.0084550751, 0.0380154762 ], [ -0.010693143, -0.0505874388, 0.0600937235 ], [ -0.0620755084, 0.018790204300000002, -0.0020817259000000003 ], [ 0.0554030962, 0.0279675125, 0.0520767109 ], [ 0.1304907808, -0.0087718274, -0....
[]
null
null
null
null
null
null
0.157029
0.088493
null
CO_7752724651576794168362102
7752724651576794168362102626273503410037107857281074703497836207799838062158281503765815569843683597041103189938289516664271246876583980019869957528468481
12717513616194595127384498364114800481529900133178109471621027890375654655840342173308270577195650244411030720326832760217077976058014435083773587448543712
[ [ 3.110222, -5.195191, -0.181341 ], [ 2.7949100000000002, 5.400713, -0.307564 ], [ 0.503779, -0.26692499999999997, 9.736035 ] ]
[ [ 5.81402300007846, 0.21630100026729818, -0.443310000378773 ], [ 1.688251999886134, -2.700897000163437, -0.03289499981810032 ], [ 1.491047000126171, 2.832678000282702, -0.08975699985424991 ], [ 3.361372999869812, -5.228021000053707, 4.803735000290282 ], ...
[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2885/MD_7097029947431521042842885.json
null
{"dmin": 2.7511136016, "energy_corrected_per_atom": -2.9789064593, "energy_uncorrected": -47.6625033492, "w_energy": 2.885e-07, "w_forces": [7.565500000000001e-06, 7.5720000000000005e-06, 7.5876e-06, 7.5699e-06, 7.4362e-06, 7.6009e-06, 7.4676e-06, 7.4962e-06, 7.5355e-06, 7.534e-06, 7.6057e-06, 7.5309e-06, 7.6066e-06, 7...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909902367840875270615345
4909902367840875270615345017898641304679487128726894502301940170621894937090759361028382998761610526886390754292301958947569569663739391181324190622511761
2025-04-16T20:44:25
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.029698
[ [ 0.0232720304, 0, 0.0197165381 ], [ 0.023272040900000002, -1.0633833649999999e-23, -0.019716546300000002 ], [ -0.0465440712, -5.3169168269999996e-24, 8.2e-9 ] ]
[]
null
null
null
null
null
null
0.046544
0.035849
null
CO_1264995350859746677517559
12649953508597466775175592540924284220805743646672735359413259394308367263763994965828955617996858623703277126889412894748385221047832199821710038461129641
5019644322279311110433541904421590027383300749148471915239967275615286439035268307108725215369241379826125043829945355066283522360477546977224078785865943
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 7.62 ], [ 4.866680000000001, 0, 3.81 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3253/MD_8795452834669832813923253.json
null
{"dmin": 6.1806693992, "energy_corrected_per_atom": -0.00989935, "energy_uncorrected": -0.0296980501, "w_energy": 1.75e-08, "w_forces": [4.618e-07, 4.618e-07, 4.6130000000000003e-07], "hash": "8795452834669832813923253957042833123092957196535993080252127713570640631710408575457869182690310350865200874094399654626557345...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4912843176947244742344146
4912843176947244742344146447963505187036400527699182049020438809799344866502368312360858910265286085506179030971692552974120495102040003786792457187658144
2025-04-16T19:01:50
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.250492
[ [ -2.3720371954, 4.0497012234, 3.248609601 ], [ 0.0173597965, 0.053846611600000004, -0.0585850094 ], [ 3.0805238458, 0.918823629, 2.0531574108 ], [ -0.9167537317000001, -4.6486366439, -5.0618320997 ], [ 0.1909072848, -0.37373482010000003, -...
[]
null
null
null
null
null
null
6.933427
3.398861
null
CO_8140632780048701629290124
8140632780048701629290124177809302527052392179774279538210992008904495341053844345811200687401734191157036747580431223297062092485534595222643676717896193
1213790615714720692649175115807844644253541549967404233140030627221611458290997685842668251404686472144206378323939000921291170453855286487818040695463663
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -0.8076939999999999, -3.727761, 2.788597 ], [ 1.668113, 0.395955, 1.0234 ], [ -0.26262599999999997, -1.239478, -1.389111 ], [ 0.10394199999999999, 1.989881, 1.614623 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1483/MD_9874215195272235465611483.json
null
{"dmin": 1.8801349682000001, "energy_corrected_per_atom": -1.0500983379, "energy_uncorrected": -5.2504916895000004, "w_energy": 2.89e-08, "w_forces": [2.27e-08, 7.583e-07, 4.91e-08, 1.56e-08, 6.314e-07], "hash": "98742151952722354656114836388103300679656665029017219752210581084308490630282782473134227032124902626258355...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4913231771912008075539058
4913231771912008075539058984411319465481687902231607821202507677441056502575394459001801728713036597491131920548713993248099621281847830950441631194517777
2025-04-16T17:24:20
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-28.942562
[ [ 0.1763187738, -0.1482575324, -0.1549793944 ], [ 0.2231519314, 0.22400690580000002, 0.3448262073 ], [ -0.19221647050000001, 0.30201727300000003, 0.3815826678 ], [ -0.2074548066, 0.1994869072, 0.12437688690000001 ], [ 0.1581889416, 0.0116835116...
[]
null
null
null
null
null
null
0.750957
0.485902
null
CO_7459121009553510017126377
7459121009553510017126377860891412948541137106156787955029354697593087399789294518084911497142520870941060501361337110849136134972776621470342906785145880
4544595823770744636318436105718679833049369733024813553126787932078064093251561479171628826839830732652721033586604349777453041122903643195585310691623186
[ [ -2.7190700000000003, 2.617467, 2.994601 ], [ 2.820218, -2.6083819999999998, 2.8364149999999997 ], [ 2.918036, 2.834082, -2.992954 ] ]
[ [ 0.0022409999491869947, 0.0262000001403898, 0.0034969998536340994 ], [ 4.340851000118765, 1.5078579998508903, 1.3034619998935815 ], [ -1.2858819997768531, 1.322889999802321, 4.389241000043386 ], [ 1.5784119998406805, 1.4202200000477865, 4.297766999913294 ...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5913/MD_8424458446125355432585913.json
null
{"dmin": 2.3128633863, "energy_corrected_per_atom": -3.6178201943, "energy_uncorrected": -28.9425615546, "w_energy": 7.298e-07, "w_forces": [1.78952e-05, 1.58134e-05, 1.5132e-05, 1.7549500000000002e-05, 1.48215e-05, 1.3044100000000001e-05, 1.75374e-05, 1.23245e-05], "hash": "84244584461253554325859137143929677521033132...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4915140007275426639008980
4915140007275426639008980361188834586742631739353021229364857786602123018414554117009473148959835078545887926300255327624517536644949603808773409051645048
2025-04-16T17:45:46
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.801506
[ [ 0.8499481136, 0.8484585457, 0.8484980859 ], [ -0.8244021651000001, -0.8354058879, -0.8481120230000001 ], [ -0.0192961608, 0.0060549440000000005, 0.0059912042 ], [ -0.0062497876, -0.0191076019, -0.0063772672 ] ]
[]
null
null
null
null
null
null
1.470457
0.740171
null
CO_1322401232842011585070848
13224012328420115850708484242576143791619144224848466864857550588339659779889959549827772842571413728293013300536021439288776980280930032791349606636573801
2319335574470594155393721747346791161256579101276083886903955927443123442995601125907230096289417164504502985686989607126602680200544042051927737266905475
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6864400000000002, 1.6864400000000002, 1.6864400000000002 ], [ 6.74576, 0, 0 ], [ 3.37288, 6.74576, 3.37288 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3730/MD_8791232681554355438023730.json
null
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.450376461, "energy_uncorrected": -1.8015058438, "w_energy": 2.1300000000000002e-08, "w_forces": [1.781e-07, 1.818e-07, 5.628e-07, 5.628e-07], "hash": "879123268155435543802373036439336702125892291823001664105744347324221993496753786248585150147788734579904844...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4915252654881593480905375
4915252654881593480905375404880569185866148947847776937660798093254900248082652451836778319855359752334456626253508884888099765620735074720412119252241937
2025-04-16T15:44:32
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.641408
[ [ -0.4300260268, -0.4104637205, -0.0586870473 ], [ 0.4111090127, 0.4107863666, 0.0009679405 ], [ 0.0189170141, -0.00032264610000000003, 0.0577191068 ] ]
[]
null
null
null
null
null
null
0.597367
0.413092
null
CO_3931394611215897945694598
3931394611215897945694598238545896230679699684766485176593027878085688229414106042209690487066429279277764848050131715080361381634935340659327281454205856
3250238139024928263009763438935742099862433867774309650911043803771808566472263457858362088603912686243124286639242706041549741877566024502963384414205671
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.52664, 1.52664, 0 ], [ -1.52664, 0, -4.57993 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2275/MD_9251311218187672540952275.json
null
{"dmin": 2.1589949929, "energy_corrected_per_atom": -0.8804692684000001, "energy_uncorrected": -2.6414078051, "w_energy": 2.64e-08, "w_forces": [5.137000000000001e-07, 5.210000000000001e-07, 6.945e-07], "hash": "925131121818767254095227585285340781172237071127101406910406224564676653944355394720189860459980924455941893...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001672210101093481732055
10016722101010934817320554973940254527117702621108657787469620318526863039822510250394299472002899971491433525751588090549517768368859279312489859524694877
2025-04-16T21:09:01
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.694301
[ [ 0.0194537502, 0.994320513, -0.8373561227 ], [ -0.0194537502, -0.994320513, 0.8373561227 ] ]
[]
null
null
null
null
null
null
1.300083
1.300083
null
CO_7578820558777114980974392
7578820558777114980974392103067710628582374328705380960737484227576723987002671680946719073091431501677401755443829360770773321120339200630714505010596149
328377319291573920411368796652951926409512010657467491728485333258499500724531848661854707563940310162432286671313968926911301360887650145579432682704713
[ [ 5.032682, 0, 0.951961 ], [ -2.662103, 1.9320979999999999, -7.656512 ], [ 0, 0, 8.98809 ] ]
[ [ 0, 0, 0 ], [ 3.185147000183667, 0.6613569999130207, -0.9949679994350192 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4477/MD_1050802226079211069524477.json
null
{"dmin": 2.6670002165, "energy_corrected_per_atom": -1.847150544, "energy_uncorrected": -3.6943010879, "w_energy": 4.73e-08, "w_forces": [4.644e-07, 4.644e-07], "hash": "105080222607921106952447763806028406158291916486621597961705113818022490437764125947207126816933733040659808557783251660748370923600725534060548700713...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001825296963799054032781
10018252969637990540327813829919162845519590401506977778312555024454066406280143886315288709532308053317769507390619548296203996205012245840979545649271062
2025-04-16T18:05:23
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-21.217818
[ [ -2.004e-7, -1.858e-7, 15.4404354155 ], [ 1.006e-7, -5.628e-7, 0.1288561342 ], [ -3.9e-9, 1.13e-7, -0.0463371322 ], [ -1.985e-7, 2.883e-7, -2.56e-8 ], [ -9.8e-9, -1.326e-7, 0.0463371922 ], [ 1.032e-7, -4.073e-7, -0.12885596...
[]
null
null
null
null
null
null
15.440436
4.461608
null
CO_1338163248607026646940517
13381632486070266469405176107020082118469050238575547688309442720700794812604268882325701451821738671124195616873240564400402102829013034147450718574616387
10903731086601819089192544007753125197589835496455517855306645518266186929042446114486012950323189237986140823089075978530302962970055468380376995991542333
[ [ 2.4384, 0, 0 ], [ 0, 2.4384, 0 ], [ 0, 0, 12.069464 ] ]
[ [ 1.2192, 1.2192, 0 ], [ 0, 0, 1.724208999747784 ], [ 1.2192, 1.2192, 3.448417999495568 ], [ 0, 0, 5.172627999801918 ], [ 1.2192, 1.2192, 6.896836999549701 ], [ 0, 0, 8.621046000504432 ], [ 1.2192, 1.2192, 10...
[ true, true, true ]
Cu7
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29 ]
7
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3553/MD_2101090968581221645643553.json
null
{"dmin": 1.724209, "energy_corrected_per_atom": -3.0311168484, "energy_uncorrected": -21.2178179389, "w_energy": 3.068e-07, "w_forces": [3.38e-08, 7.9715e-06, 8.0865e-06, 8.1038e-06, 8.0865e-06, 7.9715e-06, 3.38e-08], "hash": "210109096858122164564355332384965940611793561650447017689359878596593385967315101361736698935...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001875391363613577882374
10018753913636135778823749905571008201515898661835654655517508372655565519979496469573777449144747993323009763832019740688159958357904490466475018576892921
2025-04-16T19:49:39
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.238342
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_5408651251828211231868877
5408651251828211231868877044557144644127251130409645123177779811378683563384547699735185493415193295581557424709565827321873620868570947270316478906348506
2922338849882811508844787212867450076931699399489086364936156684355834513248111782266036195964302069055064706295085014198834825829971268000956276816376273
[ [ 2.592704, 0, -2.433726 ], [ 2.085432, 3.257761, -0.8310329999999999 ], [ 0, 0, 5.170818 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0234/MD_3375882898457745921510234.json
null
{"dmin": 3.5560000386, "energy_corrected_per_atom": -1.2383415104, "energy_uncorrected": -1.2383415104, "w_energy": 3.21e-08, "w_forces": 8.486e-07, "hash": "3375882898457745921510234781256287634010239334062618733373256321091172151483077666792281001351137387744772583893478752734390182999624532021779327654384708", "id":...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001815044199131837233794
10018150441991318372337940313304614479729684465943746195249182874132781441213178647199318966752141178915783404233066400063826288338372433853786947001356163
2025-04-17T18:48:22
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-23.019288
[ [ 0.0577108448, 0.1011738861, -0.10026390190000001 ], [ -0.0386276777, -0.06152693, 0.006409638400000001 ], [ -0.0654099706, -0.0010924332000000001, 0.025003732900000002 ], [ -0.142019746, 0.0528792765, -0.0655713404 ], [ 0.10350792090000001, 0...
[]
null
null
null
null
null
null
0.34436
0.186743
null
CO_3784565292719491701336802
3784565292719491701336802724049291593506025093684568825199755018512077538756742772866931398257224787836277511844491124447260315209786428615318302181604637
3148761531805558118202964719855652215584737344762343320236827372905943386577433060207890830040761844611315689668366085110139264022045366129679137118883031
[ [ 3.805715, -6.646666, 0.18118199999999998 ], [ 3.734768, 6.614582, 0.252221 ], [ 0.280256, 0.40203000000000005, 12.035663 ] ]
[ [ 0.3391019999214425, 0.4840800002920753, 12.003874000426396 ], [ 5.866575999871658, 3.7769790001281844, 12.368275000296299 ], [ 5.6598090002963515, -3.2470289999596083, 0.379286999856964 ], [ 3.859775000092173, -6.290003000438479, 6.183403999528307 ], ...
[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1324/MD_8789705982542985236261324.json
null
{"dmin": 3.342601039, "energy_corrected_per_atom": -1.4387055041, "energy_uncorrected": -23.0192880653, "w_energy": 3.62e-08, "w_forces": [9.340000000000001e-07, 9.510000000000001e-07, 9.514e-07, 9.307e-07, 9.213000000000001e-07, 9.174e-07, 9.502e-07, 8.547e-07, 8.819000000000001e-07, 9.475e-07, 9.266e-07, 9.3260000000...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001865938023831466965331
10018659380238314669653319154402402371624076181119359916306315163920346004020675113382418231564342588555814778236544765956036420539767702951190191287877699
2025-04-16T20:28:32
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-6.479894
[ [ 0.0651315657, 0.0010321821, -0.1158534284 ], [ 0.0799530371, 0.0239496938, -0.13402838720000002 ], [ 0.0700194705, -0.0873466116, -0.0959464101 ], [ 0.0513873356, -0.0873018281, -0.0024195270000000003 ], [ 0.1701523408, -0.1806162598, -0....
[]
null
null
null
null
null
null
0.3103
0.164824
null
CO_9826841034727764362625507
9826841034727764362625507002282591478310129166055088905348956398326568784788120877111742867715186510437033111705766229100534404377096401799286830322496746
10521306205668775839881576486285429196931888681271758754044234461080308996503835360245625590193392287841737827733062700324697296436851149115216590711409281
[ [ 0.149483, 10.07126, 10.434875 ], [ 9.891347, 0.325837, 10.741586 ], [ 9.828943, 10.311868, -0.38120699999999996 ] ]
[ [ 0.35694100020489644, 10.109273000023517, 10.509149000011751 ], [ 9.88100899989728, 5.541794999255293, 15.783167000185774 ], [ 5.1969100003089075, 10.170120000369945, 15.8321509999794 ], [ 5.1962619999688675, 15.11587200045956, 10.214964999857427 ], [...
[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2262/MD_1318162403901786069402262.json
null
{"dmin": 4.0388981447, "energy_corrected_per_atom": -0.40499335950000004, "energy_uncorrected": -6.4798937512, "w_energy": 2.0900000000000002e-08, "w_forces": [5.417e-07, 5.378000000000001e-07, 5.395e-07, 5.456e-07, 5.067000000000001e-07, 5.350000000000001e-07, 5.204e-07, 5.507e-07, 5.47e-07, 5.426e-07, 5.028e-07, 5.44...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001879962848952133104153
1001879962848952133104153494816686205883305223652123231479642738675459912894179222137660704148234486252618979307317865781235587380890937721629880815858613
2025-04-16T18:30:46
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.471512
[ [ 0.10503495360000001, 0.0336516632, 0.1290179538 ], [ 0.0016056566, 0.0005145953000000001, -0.0786844277 ], [ -0.4681266243, 1.2812888950999999, -0.025109758500000003 ], [ 0.36148601410000003, -1.3154551535, -0.0252237677 ] ]
[]
null
null
null
null
null
null
1.364453
0.744312
null
CO_5454909625770453496908176
5454909625770453496908176289408787798158051850331765393357916760769215952306747524537074391635524251939855027765929495271172521527236898818791922075003697
734572013431983680908147424603045063493190239232726236443035069235575418914770018161418671220781984610565418937205130207592052128005416498623603107333517
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 5.588 ], [ 4.17192, 0, 1.87036 ], [ 3.3987, 2.41945, 1.87036 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9078/MD_1289644540657412346699078.json
null
{"dmin": 2.5400014706, "energy_corrected_per_atom": -0.6178780057000001, "energy_uncorrected": -2.4715120228, "w_energy": 2.3100000000000002e-08, "w_forces": [5.931e-07, 6.065e-07, 2.133e-07, 2.132e-07], "hash": "12896445406574123466990785317667051485205529064896055335263928528617668511018681309174941443365465898590688...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001886594621765144166985
10018865946217651441669851960921296570206932829044273671710541527453746062941734361429864041203175060018460121538321422264004072442172856448005865865476843
2025-04-16T17:44:41
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.793369
[ [ 0.8445191301, 0.8558418403, 0.8543382493 ], [ -0.8646939017, -0.8450706434, -0.8447912161000001 ], [ 0.0001704222, -0.000645687, 0.0005006803 ], [ 0.0200043494, -0.01012551, -0.0100477135 ] ]
[]
null
null
null
null
null
null
1.474982
0.743837
null
CO_4721537297720638371289331
472153729772063837128933143792280547567632324005591851080918405170246930784954455756745032108308125843007605963422918949604504992849075070992554297755203
4913302074515642235501297286647820337244598544888603857608701046852281890469153012369092973482774077413792944512193104518314056572812293755989393273681630
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6864400000000002, 1.6864400000000002, 1.6864400000000002 ], [ -1.6864400000000002, 5.05932, -5.05932 ], [ -3.37288, 3.37288, 3.37288 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5954/MD_3229562392706664423625954.json
null
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.44834225390000004, "energy_uncorrected": -1.7933690158000002, "w_energy": 2.1300000000000002e-08, "w_forces": [1.7710000000000002e-07, 1.7710000000000002e-07, 5.625e-07, 5.622e-07], "hash": "32295623927066644236259545372772986392612510278554812935318703656799...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001857197480738491242003
10018571974807384912420035311391986805195804678998415610853109097414644987750843571739368971931334827816872060944267610365287923080250426835933272436244084
2025-04-16T20:58:52
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.071362
[ [ -0.0010674026, -0.0010300165, -0.0076673950000000005 ], [ 0.0009125762000000001, -0.0022451645, 0.0043016851 ], [ 0.0012596448000000001, -0.0001644894, 0.0077603465 ], [ -0.0011048184, 0.0034396704000000003, -0.004394636600000001 ] ]
[]
null
null
null
null
null
null
0.007864
0.006575
null
CO_7813933552794525080822478
7813933552794525080822478631035581649566310499241864978843811755245002488511186410248070979574247572199088317374561166179475186619947571981462705928628717
12189759781304020792289589306847996702677022455718504575532323558762395333218051358619381748779217526514676859192231276875088060847345798212733580635334296
[ [ 3.364373, -6.116574, -0.233654 ], [ 3.322414, 6.143112, -0.232847 ], [ -0.8817189999999999, -0.599456, 22.93904 ] ]
[ [ 2.3118829996669943, 5.277526999956245, 22.500187000816002 ], [ 2.853026999818731, 1.5777169998949685, 16.981777000391762 ], [ 2.952544000074663, 5.5816600002111585, 11.401047999456406 ], [ 3.0757120001787492, -1.9003770001208822, 5.34353199936301 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0839/MD_5396067679983901594520839.json
null
{"dmin": 6.4606513756, "energy_corrected_per_atom": -0.0178404245, "energy_uncorrected": -0.0713616978, "w_energy": 1.7600000000000002e-08, "w_forces": [4.638e-07, 4.638e-07, 4.638e-07, 4.638e-07], "hash": "53960676799839015945208390568593153181033950873936681909344815715053643707319573448426500568810847465747044363259...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001837774024270070942751
10018377740242700709427519945728094792266373266427281023396251275417431160992850116183439945575382339674055955648195694206161387210800033337198449175965037
2025-04-16T20:51:24
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-36.054222
[ [ -1.409e-7, -2.06e-8, -0.2393773092 ], [ -8.285e-7, 2.709e-7, -0.1639753119 ], [ 7.760000000000001e-8, 2.3e-8, 0.030139445100000002 ], [ 1.716e-7, 2.644e-7, 0.0046813073000000005 ], [ -5.2900000000000004e-8, -1.286e-7, -0.0036348296 ], ...
[]
null
null
null
null
null
null
0.239377
0.088465
null
CO_9026710312001584922096334
902671031200158492209633429494905541828916394757977485008537268505439685786120578701667167713997447674584211903183967874921292742707366599871576960231225
6711101961304737115163981712762442836666611389654967454939798007665535970845750535253386945667536576170974567286817306743770046561214960632387306854003684
[ [ 2.5907999999999998, 0, 0 ], [ 0, 2.5907999999999998, 0 ], [ 0, 0, 19.602103 ] ]
[ [ 0, 0, 0 ], [ 1.2953999999999999, 1.2953999999999999, 1.8319719994299446 ], [ 0, 0, 3.663945000527352 ], [ 1.2953999999999999, 1.2953999999999999, 5.495916999957297 ], [ 0, 0, 7.327888999387242 ], [ 1.2953999999999999, 1.295399...
[ true, true, true ]
Cu10
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
10
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8517/MD_3889651491483862471278517.json
null
{"dmin": 2.5907998241, "energy_corrected_per_atom": -3.6054222188000002, "energy_uncorrected": -36.054222188, "w_energy": 7.134e-07, "w_forces": [1.78194e-05, 1.83471e-05, 1.88233e-05, 1.884e-05, 1.88402e-05, 1.88401e-05, 1.884e-05, 1.88232e-05, 1.83479e-05, 1.78205e-05], "hash": "38896514914838624712785179630520122150...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001723557696275090335243
10017235576962750903352430170655119248389137536776825268009898882877924676922624825956575444822727714913447898573650978253889456500986058344463078873212960
2025-04-16T21:43:25
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.313896
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_6502719815792268206468399
6502719815792268206468399394492538130469293860430256022454644090451483574421940772154926783289728461837446382123991016568686248156383942635573836426779329
12219897937220972533967738498741540377864431853694994674329165907724188252991003772936709371095149388053354838026703523597121706127807967662976036959907625
[ [ 4.126573, 0, 5.798072 ], [ -1.800923, 3.624418, -6.114413 ], [ 0, 0, 9.745185 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8850/MD_5156194223208777345238850.json
null
{"dmin": 4.3180001609, "energy_corrected_per_atom": -0.31389560180000003, "energy_uncorrected": -0.31389560180000003, "w_energy": 2e-08, "w_forces": 5.286e-07, "hash": "5156194223208777345238850392737060506957602318180180730816622018492895480263364321051839854506678415236383734077300623915692183123208777903782206035643...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001707388818056021726556
10017073888180560217265560666410664009317992246230339553248144472118766347478460954221687620097246984072312420811433527397316560190908286853974006457728307
2025-04-16T16:24:37
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.678339
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_7564102416133628926662881
7564102416133628926662881056501618283332055359521886625417196344511912543237160763465678867348808788164667636963883733680673854927224336344983323306590260
8952446098584266043927378534718559437372036588138909786158536764672766628937257729533742270988435524401396120412338926183428707466846957425625021553179316
[ [ 0, 1.875174, 1.81563 ], [ 1.875174, 0, 1.81563 ], [ 1.875174, 1.875174, 0 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5665/MD_5752966868569099260395665.json
null
{"dmin": 2.6101321475, "energy_corrected_per_atom": -3.6783394617000003, "energy_uncorrected": -3.6783394617000003, "w_energy": 0.00042721400000000003, "w_forces": 2.16262e-05, "hash": "57529668685690992603956657121198788934094011293236717190926898732359861232016587040730838315285821802850879010629838120011938629374480...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001717578529161990250538
1001717578529161990250538408402053472570604705957257173396848046668282097326620596894910533312178821148805888460638053192536397380821566964758350858072933
2025-04-16T21:43:16
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-22.960323
[ [ -7.107e-7, -5.391000000000001e-7, 9.3093558009 ], [ -1.755e-7, 1.091e-7, -0.0067018712 ], [ 0.0000012826, -3.99e-8, 0.0228553295 ], [ -9.57e-8, 8.130000000000001e-8, 1.772e-7 ], [ -1.1e-7, 4.9200000000000004e-8, -0.0228553129 ], [ ...
[]
null
null
null
null
null
null
9.309356
2.668261
null
CO_5458866108444311202210944
5458866108444311202210944728379900801732072426484261788416851003422210326617535947558083555996237745039639882127341933093170736308186794167372719216366479
6441927220785861327396545768982400913176325800500354342110954140830441542942350247661487145206198516715864415424006327054655092731014897559752049932540455
[ [ 3.735787, 0, 0 ], [ 0, 2.6416, 0 ], [ 0, 0, 9.77392 ] ]
[ [ 1.8678930001516996, 1.3208, 0 ], [ 0, 0, 1.320799999656592 ], [ 1.8678930001516996, 1.3208, 2.641600000290576 ], [ 0, 0, 3.9623999999471686 ], [ 1.8678930001516996, 1.3208, 5.28319999960376 ], [ 0, 0, 6.604000000237744 ]...
[ true, true, true ]
Cu7
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29 ]
7
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6104/MD_1178641981861159672016104.json
null
{"dmin": 1.84912, "energy_corrected_per_atom": -3.280046086, "energy_uncorrected": -22.960322602, "w_energy": 4.2390000000000003e-07, "w_forces": [1.277e-07, 1.11941e-05, 1.11887e-05, 1.1194600000000001e-05, 1.11887e-05, 1.11941e-05, 1.277e-07], "hash": "11786419818611596720161049926523164378952942108403968456472861355...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001972796437001252138672
10019727964370012521386724936400907292509057269031883980408847822819600268831692551429553593456124878078526834050693230694157042178333970302999119739546847
2025-04-16T17:26:47
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.93063
[ [ -0.0157680208, -0.0157680204, 0.41617481300000003 ], [ 0.005009974600000001, 0.0050099744000000005, -0.9483920585000001 ], [ -0.7450807714000001, -0.7450807715000001, -0.23511774800000002 ], [ 0.7558388176, 0.7558388176, 0.7673349935 ] ]
[]
null
null
null
null
null
null
1.315822
0.940157
null
CO_6561573871975483909809747
6561573871975483909809747099126622641377601833046078761889003123623970021807773676013937973568516617415213580996082617552542467776367774209249284170633056
12680614091102482974741423306818329507378914988934608015332462202864355536659828224445343975060203702409067066994558848425561720741793146918562970475433079
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 3.51953 ], [ 0, 0, -3.51953 ], [ -1.75976, -1.75976, -5.27929 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5532/MD_2398361042113140551545532.json
null
{"dmin": 3.0479937291, "energy_corrected_per_atom": -0.7326574405, "energy_uncorrected": -2.9306297618, "w_energy": 2.45e-08, "w_forces": [5.504000000000001e-07, 3.4010000000000003e-07, 2.983e-07, 2.365e-07], "hash": "239836104211314055154553279188106961365744348543821452845051181225096950057066786391968354540161105155...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001929610452330374231506
10019296104523303742315065454970982394945330494555133106530464589639708962824110302846033685330076838836176316105244082373069003514117016902965500480664576
2025-04-16T21:27:46
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.065266
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_2921009318675969010515094
2921009318675969010515094149081030198601565341730377097975760111969371550597059615139151745875770954633253905202302223067151525320295202211698324054371625
2720423414262793479758603726704867745825831695359067163177234340429023595614516847358556570360775396675966735452075844574919385202132897263057026491141448
[ [ 6.275319, 0, 28.499083 ], [ 3.0578, 2.874012, 32.050614 ], [ 0, 0, 36.937091 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8150/MD_1119890596446141664358150.json
null
{"dmin": 5.5880001732, "energy_corrected_per_atom": -0.0652663009, "energy_uncorrected": -0.0652663009, "w_energy": 1.79e-08, "w_forces": 4.7340000000000004e-07, "hash": "11198905964461416643581506933853647471639843937262539054569989530243596815023189880467811595566867089777269494566154603360734763351293746013937556024...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001910426254458914712605
10019104262544589147126050173242301626391527474586424475153148893876665729049938168557475577241307199622804791435468606960477375553820023579977367251447614
2025-04-16T16:05:52
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.37986
[ [ -0.2832861986, -0.8477307056000001, -0.9686267099 ], [ 1.0826263306, 0.4445925297, 0.3793766932 ], [ 0.0843071344, 0.19210065340000002, -0.08554116120000001 ], [ -0.8836472664, 0.21103752250000002, 0.6747911778 ] ]
[]
null
null
null
null
null
null
1.318005
0.97664
null
CO_1113225890221839853183259
11132258902218398531832598512719989895367201966068755794677618070444603484902192461348816427526169593496893092307196748724487759995740977165423531747506218
7941972156234064429480957364429292643242182844878798174475267378708826952893369885625668880188998145500496603190704129105246276429144300166612885248877181
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -2.426676, -0.850598, -0.8112659999999999 ], [ 1.068868, -5.156401, 0.372284 ], [ 2.101154, -1.047331, -1.417641 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7257/MD_1533747986481204097147257.json
null
{"dmin": 2.6963727282, "energy_corrected_per_atom": -0.8449649807, "energy_uncorrected": -3.3798599228, "w_energy": 2.59e-08, "w_forces": [2.5e-07, 2.722e-07, 6.508e-07, 3e-07], "hash": "1533747986481204097147257375086616625747587488995090739766125905833281530288678533693321181218662024604792002012489259349908515742017...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001921234547028774721127
10019212345470287747211271138644731319712263897287656913976758295596718876591867123862889077447036693670628402564272594658637751282465455543501278499752435
2025-04-16T17:41:42
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.384263
[ [ 0, 0.014123113500000001, 0.042369253100000004 ], [ -1.272615127, -0.0070615568, -0.0211846266 ], [ 1.272615127, -0.0070615568, -0.0211846265 ] ]
[]
null
null
null
null
null
null
1.272811
0.863428
null
CO_1049346681945448450558218
10493466819454484505582186312715960361525179014760051099053931067920575208193252428524673923603273352936213316782348049364005254091473622375174515042861000
12140282772849019131723412000802750395824634042994753495421969983088732956738358455430971497556059898218927971678497046220966467082431786423785977070157116
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6131199999999999, 1.6131199999999999, 4.83935 ], [ -1.6131199999999999, 1.6131199999999999, 4.83935 ] ]
[ false, false, false ]
Cu3
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29 ]
3
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5808/MD_5504385913617450910775808.json
null
{"dmin": 3.22624, "energy_corrected_per_atom": -0.4614209087, "energy_uncorrected": -1.3842627261, "w_energy": 2.14e-08, "w_forces": [5.649e-07, 2.16e-07, 2.16e-07], "hash": "5504385913617450910775808637131905692899601817946871489297219054375484020926095544151939636963330485599714764286982970859672637024402224529187028...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002035702812179717802228
10020357028121797178022286112455585857951921520294683268799906180884859513308509306299036017026259293560430414466063521678715371384699734674952063557136191
2025-04-16T15:41:31
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.316177
[ [ 0.8491087591, 0.8657671606, -0.0056105366 ], [ -0.8657672598, -0.8491087584, -0.0056106395 ], [ -0.0143254544, 0.0143257122, 0.0733626674 ], [ 0.030983955100000002, -0.030984114400000002, -0.062141491300000004 ] ]
[]
null
null
null
null
null
null
1.212671
0.644372
null
CO_9108213444765622389054016
9108213444765622389054016906632430435184641589263551114107811620911921299194963063560294887667604173213003870638638576480908707061530719181034891124710790
250613988020337149564843462952313493007797259675715837495721386062468312972875040700895114245945509562135160291697305799190394139201668099967003307357836
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.33487, 2.33487, 0 ], [ -2.33487, 4.66973, -2.33487 ], [ -4.66973, 7.0046, 2.33487 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8396/MD_4766045866536242579848396.json
null
{"dmin": 3.3020048204, "energy_corrected_per_atom": -0.3290442592, "energy_uncorrected": -1.3161770368, "w_energy": 2.0200000000000002e-08, "w_forces": [2.154e-07, 2.154e-07, 5.292000000000001e-07, 5.292000000000001e-07], "hash": "47660458665362425798483961168983614690932289224118788048320636602279052540689455919404912...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002033018922026860303489
10020330189220268603034894781219224065401746860927480952760055177062489375112869358069991074227870731103771499084693169456423506644871467220757866407677180
2025-04-16T17:11:55
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.00558
[ [ -0.0002052569, 0.0002373973, -0.0001483109 ], [ 0.0002052569, -0.0002373973, 0.0001483109 ] ]
[]
null
null
null
null
null
null
0.000347
0.000347
null
CO_3603691085626928587213494
3603691085626928587213494582515761661603615178186352790135517363761253292344721088307810116979899031203470293848781903896442595237777418377110118469999121
2834561681066990292829822677002060270104056594584008019929730961300308832798538708937658050519848747120678426650585076545819946011603653640693802023342583
[ [ 12.675753, 0, -4.550915 ], [ -5.837936, 3.300018, -17.527447 ], [ 0, 0, 21.029721 ] ]
[ [ 0, 0, 0 ], [ -2.5855750001934346, 1.9627799998843303, -9.575348998881402 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3359/MD_1172706100703783048663359.json
null
{"dmin": 7.1120005705, "energy_corrected_per_atom": -0.0027899867, "energy_uncorrected": -0.0055799734, "w_energy": 1.75e-08, "w_forces": [4.609e-07, 4.609e-07], "hash": "11727061007037830486633598023718967019869125283818039252372713750845977797996905444001904649664801498131921474411340046395711498122371874715040753512...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002038628648099031239683
10020386286480990312396838332231888402732445193305340929594822711141885123844794240453171170224999191661885615317033142235281327798977948266259587140201824
2025-04-16T17:47:45
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.43988
[ [ 0.1557328635, 0.4593460549, 0.4261050468 ], [ -0.1557328635, -0.4593460549, -0.4261050468 ] ]
[]
null
null
null
null
null
null
0.645614
0.645614
null
CO_3975216913825865194201581
397521691382586519420158129971407710129855169353088957166067685754326837126875442355021061819190696516685405564614876184147910110051687163347908496057882
11013283263208017471904625442287229456201503131451993428292229068229767651982462274241152641285795735697784059241865944963565834435079905830983560557820156
[ [ 1.404629, 0, 5.919036 ], [ 10.572284, 6.196871, -0.446937 ], [ 0, 0, 12.859693 ] ]
[ [ 0, 0, 0 ], [ 2.1423840003926196, 0.8392910002291506, 8.479844999857429 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2057/MD_6559145499125772218402057.json
null
{"dmin": 2.7939997418, "energy_corrected_per_atom": -1.719940206, "energy_uncorrected": -3.439880412, "w_energy": 4.3400000000000005e-08, "w_forces": [8.082e-07, 8.082e-07], "hash": "65591454991257722184020573474896556703615321399992735978321102251662087256009459024399915747869372898331042665974704229487061229390307402...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002237703573142493184053
10022377035731424931840535903105694516970482087046166413257282214232034097148502712245799777211771694039015933360407021845668799673948868383894061362120623
2025-04-16T16:49:28
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-11.445527
[ [ 0.000023582100000000002, 0.0000739213, 40.3019205089 ], [ -0.0000063765, -0.000020342000000000003, 0.20599929690000002 ], [ -0.0000063539, -0.0000222967, -0.0676240699 ], [ -0.0000066163000000000005, -0.000021343100000000002, 0.0043533038000000005 ], ...
[]
null
null
null
null
null
null
40.30193
9.017756
null
CO_2529467011684775844640284
2529467011684775844640284449307320537816461964305666549843165443816800646869130795542273226114063213357011663393795419629027583024516466335063064279288058
4016004712970291294711523582135725524595174809908026045402493059367897168485681295948851442642402324196360868077979372928666588902809401014854312754490140
[ [ 2.2352, 0, 0 ], [ 0, 2.2352, 0 ], [ 0, 0, 14.145699 ] ]
[ [ 0, 0, 0 ], [ 1.1176, 1.1176, 1.5805249999892785 ], [ 0, 0, 3.161049999978557 ], [ 1.1176, 1.1176, 4.741574999967836 ], [ 0, 0, 6.322099999957114 ], [ 1.1176, 1.1176, 7.902624999946393 ], [ 0, 0, 9.483149999...
[ true, true, true ]
Cu9
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
9
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7242/MD_1225415720715808137047242.json
null
{"dmin": 1.501498, "energy_corrected_per_atom": -1.271725226, "energy_uncorrected": -11.4455270343, "w_energy": 3.28e-08, "w_forces": [5e-10, 8.3e-07, 8.613e-07, 8.652e-07, 8.652e-07, 8.652e-07, 8.613e-07, 8.3e-07, 5e-10], "hash": "1225415720715808137047242951506916356505898647674497593692400295495766624101903114286205...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002264544816644593419194
10022645448166445934191944811969124410262509766060425644496665487905317245896256994457255366034262100137032979297676128728243159727906942453800680014522919
2025-04-16T21:52:07
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.33015
[ [ 1.0239752732, 1.0624829184, -0.0113140596 ], [ -1.0624829182, -1.0239752733, -0.0113140593 ], [ 0.0407903785, -0.0407903784, -0.5960750058000001 ], [ -0.0022827334, 0.0022827333, 0.6187031246 ] ]
[]
null
null
null
null
null
null
1.475643
1.042215
null
CO_1998293588806093334521214
1998293588806093334521214232634025190318428639188341116185395202704076496913346136333446341285682991520829187818216788841512738238610075146697260368744817
4828998947041921499456629001932832984809766155922705801895674560518824505053055153191844345957973536189808709788829895708039064906437666058825290767383879
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.06546, 2.06546, 0 ], [ -2.06546, 4.13092, -2.06546 ], [ -2.06546, 4.13092, -6.19638 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5718/MD_1174922410164128358185718.json
null
{"dmin": 2.9210015445, "energy_corrected_per_atom": -0.5825375472000001, "energy_uncorrected": -2.3301501888000002, "w_energy": 2.27e-08, "w_forces": [1.888e-07, 1.888e-07, 4.4150000000000003e-07, 4.3380000000000003e-07], "hash": "11749224101641283581857188917359280927405359395170600604145975632881015448676769198446462...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002219877783702256360511
10022198777837022563605118517994146452385672024216654964715270579186568098732204841808938441733176556096215748351112489147637752126260291725426612042941522
2025-04-16T19:57:28
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-29.484007
[ [ -7.65e-8, -3.4e-8, -0.7284045329000001 ], [ 5.99e-8, -1.031e-7, -0.052373179400000004 ], [ 2.4350000000000003e-7, -1.2350000000000001e-7, 0.0043788337 ], [ 1.2810000000000002e-7, 2.351e-7, -0.0024326393 ], [ -1.096e-7, -3.833e-7, 0.002438...
[]
null
null
null
null
null
null
0.728429
0.196911
null
CO_2686401016992303042702381
2686401016992303042702381512832302836038293387084731059144988838087602096711488247906743170098694155750359322732738708217511938583110501967347942157993488
129297789149819542361841329689884358285374756412254723821026174809698870674939449601830447412471019441143542798009929244602956126429214634803699113107845
[ [ 2.54, 0, 0 ], [ 0, 2.54, 0 ], [ 0, 0, 14.637818 ] ]
[ [ 1.27, 1.27, 0 ], [ 0, 0, 1.7960509999336423 ], [ 1.27, 1.27, 3.5921019998672845 ], [ 0, 0, 5.3881539995638965 ], [ 1.27, 1.27, 7.184204999497538 ], [ 0, 0, 8.980255999431181 ], [ 1.27, 1.27, 10.776306999364...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2307/MD_5384117770964770738842307.json
null
{"dmin": 2.5399998415000002, "energy_corrected_per_atom": -3.6855008673, "energy_uncorrected": -29.4840069386, "w_energy": 8.304e-07, "w_forces": [1.4329700000000001e-05, 2.18726e-05, 2.19322e-05, 2.19325e-05, 2.19325e-05, 2.19322e-05, 2.18726e-05, 1.43294e-05], "hash": "538411777096477073884230731453832592035061215698...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002150203383247393148080
10021502033832473931480809255505490691108030996355301473083391633761304908367814782578822790827778831764909556961152256960220783325900003663474829242504370
2025-04-16T17:20:23
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.988905
[ [ 0.6787714178, 0.6863612504000001, -0.0091387154 ], [ -0.0143597553, -0.6949096810000001, 0.6813651303 ], [ -0.6827552754, 0.0259334781, -0.6368659581 ], [ 0.018343613, -0.0173850475, -0.0353604568 ] ]
[]
null
null
null
null
null
null
0.973326
0.729045
null
CO_6396555351716233982951880
6396555351716233982951880070576339643456802412216975386093615506002612975198215136255295405642442850263192358395931812160518753630394146119379758185932327
4514482469712904110490957988153239968068252737327186428673581044546324563203912148661886854409538740366458968173803875838899679759925957747948328288129241
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.33487, 2.33487, 0 ], [ 4.66973, 2.33487, 2.33487 ], [ 2.33487, 4.66973, 7.0046 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6922/MD_6728482735235709185246922.json
null
{"dmin": 3.3019977493, "energy_corrected_per_atom": -0.49722623450000003, "energy_uncorrected": -1.9889049378, "w_energy": 2.18e-08, "w_forces": [2.98e-07, 2.956e-07, 3.075e-07, 5.746e-07], "hash": "6728482735235709185246922849862126948937496702877099455323422469598262785713890189786171078667333091903753868885871390239...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002193015747524867431868
10021930157475248674318680178926840656684850618557397612363826562673588180593650829546291410742247936218240358507885627054369064480838720355164578683057182
2025-04-17T18:26:41
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.019128
[ [ 6.0184396146, 3.0365408947, 0.5283738483 ], [ 0.1863570595, 0.0939226586, -0.21120620380000002 ], [ 0.07140795400000001, -0.43786382020000003, -1.0634784819 ], [ -0.0215531495, -0.2081491718, 0.21821344920000002 ], [ -6.2546514785, -2.4844505...
[]
null
null
null
null
null
null
6.761758
3.052805
null
CO_8388989882011366894457888
8388989882011366894457888544685846842302658646111541040394228011626212397857386603043701762548080497901702991551864608907115337183549024702611443930978021
6017164140413068154880046280586444028129521092517729849400666948422004901498971999050933662505165430144484159798587617902975093248827998743887635432108419
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -5.881878, 0.071463, 1.823741 ], [ -0.614329, 0.818751, 2.603358 ], [ -4.22363, 2.607044, -2.127836 ], [ -1.7161, -0.77441, 0.08057 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3794/MD_9501081129229251034183794.json
null
{"dmin": 1.8844632082000001, "energy_corrected_per_atom": -0.6038255457, "energy_uncorrected": -3.0191277285, "w_energy": 2.29e-08, "w_forces": [1.3e-08, 5.57e-07, 2.6040000000000003e-07, 5.553e-07, 1.3e-08], "hash": "950108112922925103418379420370578354475572906481782143472034033829747201309335645724988795719573160089...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002160346214019142459699
10021603462140191424596997706781845821991053320293994449615867497425816813543460924571576948217058529218460449426625526585775355838243788772504529585597421
2025-04-16T17:38:30
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-4.030775
[ [ -0.1025826074, 0.0132894979, -0.1775776868 ], [ 0.0530281093, 0.06422370940000001, -0.0143093951 ], [ 0.1372498647, -0.0524492588, 0.024934548600000002 ], [ 0.0238701589, -0.0049123722, 0.1064383155 ], [ -0.0412356122, -0.0791916914, 0.13...
[]
null
null
null
null
null
null
0.205508
0.149753
null
CO_7817866288092172445227471
7817866288092172445227471345144599822885637793619395322105473448217221115612580449018386609122403305977874624776393524961615343704495219037998145095686793
2156289583858744727387708498215234699989366484416851505940305407254167710973132753093500992117193874983637855345404128929071785011429811023632694165160001
[ [ 0.468725, 6.894843, 6.259739 ], [ 6.724235, -0.124924, 6.195304 ], [ 7.100198, 6.643042, -0.144057 ] ]
[ [ 14.221031999737054, 13.284008999484776, 12.143266999902622 ], [ 0.4174819998932886, 3.3956509996959263, 3.1049439999052755 ], [ 11.005076000097986, 13.254187999930618, 9.282304999644424 ], [ 3.617037000082978, 3.2405910000714075, 0.09059399959009821 ],...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9155/MD_9143266678440341688109155.json
null
{"dmin": 4.3044588337, "energy_corrected_per_atom": -0.5038468812, "energy_uncorrected": -4.0307750496, "w_energy": 2.19e-08, "w_forces": [5.541e-07, 5.734e-07, 5.65e-07, 5.707e-07, 5.63e-07, 5.623e-07, 5.609e-07, 5.644e-07], "hash": "9143266678440341688109155210271268386379134430490233065530472566600081103676092820705...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002171530730621388185268
10021715307306213881852685193667624852236573314034073333045103372609502403577350134310658429467699043310497599124023304051943811468503084440181945093009197
2025-04-16T15:44:05
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.45516
[ [ 0.0956222634, 0.09665134930000001, 0.2519215396 ], [ 0.1714327104, -0.1703226915, -0.3426522086 ], [ -0.2590670412, 0.0967788583, 0.074613999 ], [ -0.0079879327, -0.0231075161, 0.0161166701 ] ]
[]
null
null
null
null
null
null
0.419296
0.255323
null
CO_6757390726542554223008718
6757390726542554223008718490207672992356030797896100750864319537061811523221828063151768744126976501851561073244270910694631572655411012837515211282769136
11557228359922144107082408238844819607000750664363983875338281473127714731259056199545634214016040431198892747539276830603759097510448532018959548299311438
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.39315, 1.39315, 4.17944 ], [ 5.57258, 0, 2.78629 ], [ 4.17944, 4.17944, -1.39315 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4845/MD_6723123385440490391764845.json
null
{"dmin": 4.620537736, "energy_corrected_per_atom": -0.113790052, "energy_uncorrected": -0.4551602078, "w_energy": 1.8300000000000002e-08, "w_forces": [4.468e-07, 4.1120000000000003e-07, 4.468e-07, 4.830000000000001e-07], "hash": "672312338544049039176484548710349324283646616113263756915123069066820133847232493960431260...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002116476331533768958738
10021164763315337689587382987429368362829388384544258176907075822150012167984332208898278506533750573091785734042111020082376582583313963552339641255040259
2025-04-16T21:14:40
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-27.245842
[ [ 0.8166443302, -0.0432972658, -0.7284753001000001 ], [ -0.3398095928, 0.9961385489000001, 0.07391581130000001 ], [ -0.042556914700000004, 0.0625446326, -0.3148404279 ], [ -0.6595657404, -0.2342736303, 0.7233127036 ], [ 0.2155667585, -0.3608837...
[]
null
null
null
null
null
null
1.818153
1.031779
null
CO_1860467889485683407279493
1860467889485683407279493586825555518231043425706135323105916700475054422744185476158913139267013730131393808065769743027984829331449595697467084027270377
6172023123368875476390872987115781559626906071797324027321396623076757564511824069843072070473776007191807000772540192946882058367514242379118253129038064
[ [ -2.672323, 2.793576, 2.800052 ], [ 2.769426, -2.496198, 2.466527 ], [ 2.863493, 2.686092, -2.847584 ] ]
[ [ 2.827214999866753, 2.691237999848634, -2.8055340000382607 ], [ 4.296594000121584, 1.5609630001038537, 1.0111730001153738 ], [ -1.265671999682358, 1.542517999933589, 4.0256329999208 ], [ -1.1974689997507248, 4.144662999971856, 1.3435399997680033 ], [ ...
[ true, true, true ]
Cu8
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
8
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4191/MD_1116093940665364439194191.json
null
{"dmin": 2.1478463713, "energy_corrected_per_atom": -3.4057301953, "energy_uncorrected": -27.2458415626, "w_energy": 5.102e-07, "w_forces": [6.1263e-06, 6.3763e-06, 1.2195900000000001e-05, 6.6935e-06, 8.349000000000001e-06, 3.1295000000000003e-06, 1.1013700000000001e-05, 3.4662e-06], "hash": "11160939406653644391941911...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002153269136248924286072
10021532691362489242860722162758178235747346865040561840231151334288755842182881499671208394680374122034017760861047990288612665145870631618905609858178378
2025-04-16T21:56:50
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.003424
[ [ -0.0162172488, -0.0162172488, 0.0313204542 ], [ -0.012733700300000001, -0.0127337005, -0.0126953275 ], [ -0.8474038467, -0.8474038461000001, -0.8777307231 ], [ 0.8763547958000001, 0.8763547954, 0.8591055965000001 ] ]
[]
null
null
null
null
null
null
1.507998
0.763578
null
CO_7655785233232539106898042
7655785233232539106898042285523802006921340904370726696622043609103458670874393589543821449609817419580527966573398793965750410719214001616545402008790792
12776599802907802570484103716262290574134807245394067323979344897497827356241186012784812056300238268348406391262424360866700021550303953318086042052461381
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.6131199999999999, 1.6131199999999999, 8.06558 ], [ -1.6131199999999999, -1.6131199999999999, 4.83935 ], [ -3.22623, -3.22623, 3.22623 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4124/MD_1054449415489388481314124.json
null
{"dmin": 2.7939942517, "energy_corrected_per_atom": -0.5008561027, "energy_uncorrected": -2.0034244108, "w_energy": 2.18e-08, "w_forces": [5.758000000000001e-07, 5.764e-07, 1.798e-07, 1.761e-07], "hash": "1054449415489388481314124602968083290552999641965986576273411297139193063482735839374641233192440890294893667567741...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002123367497587482968838
10021233674975874829688388011499426125055725867812430175001296190149651051136278594665287025615218790651055412661150040323438194764801527120547430221269089
2025-04-16T18:41:25
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-5.297524
[ [ -0.3383933912, 0.4279967248, -1.1103783311 ], [ -2.0494608137, 4.6376140281, 1.2135505291 ], [ 1.5177905539, -5.0868726049, -0.9127475133 ], [ 0.9790233930000001, -0.561686125, 0.33083698570000003 ], [ -0.10895974200000001, 0.582947977, 0...
[]
null
null
null
null
null
null
5.386378
2.755082
null
CO_1096196739840889244931822
10961967398408892449318223449094013454240779297197244196727439764904657191611091766007648932333657321880588334572166003326009037218222797336817226143358862
550839657376292550531873531020750811205582422639117014591604818643701696581852204926853762829340680037125762281015186220720757213689566035183580760071864
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.199069, 3.351134, -1.300616 ], [ 1.886257, 1.608582, -1.732505 ], [ -1.783845, 1.580031, -0.8051309999999999 ], [ 0.733946, -2.525019, -2.266163 ] ]
[ false, false, false ]
Cu5
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29 ]
5
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3049/MD_1039012685861624652323049.json
null
{"dmin": 1.9223014666, "energy_corrected_per_atom": -1.0595048107, "energy_uncorrected": -5.2975240535, "w_energy": 2.9100000000000002e-08, "w_forces": [3.032e-07, 2.7200000000000002e-08, 2.56e-08, 3.219e-07, 4.853e-07], "hash": "103901268586162465232304987543764248388229595075220099340716255398434016716897530976806582...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002305758610460893769526
10023057586104608937695264071464545993949556855496328277692402541897142087043294869516712826673154532791647713876232704229756818291127776989511342123197541
2025-04-16T16:30:05
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-187.753228
[ [ -0.0020890582, 0.0039443372, -0.0138059211 ], [ -0.0080603933, -0.0065655147, 0.0187386029 ], [ -0.031943256600000004, -0.040419343100000005, -0.036336311600000004 ], [ 0.06748905990000001, -0.0133435997, -0.0130669037 ], [ -0.0226619081, -0....
[]
null
null
null
null
null
null
0.135803
0.054433
null
CO_3511858342874976879323116
3511858342874976879323116438744728305574508446889199250579533836841567104312213421010580312896412540668535438749085320790385203057089754296748589598581213
3898054680218115173355829026067000878764502771413470257875618537820365895493187707472457461164997546009811152431299816349699250798038850857002938858857609
[ [ 10.56559, -0.129882, -0.015733999999999998 ], [ -0.205977, 10.860359, -0.20710699999999999 ], [ -0.07069399999999999, 0.187218, 10.795649 ] ]
[ [ -0.269524000443443, 11.0068129995544, 10.539432999891043 ], [ 2.5989889998268785, 2.7036720002889747, 2.6380779994840213 ], [ 1.236466000225645, 2.840919000204846, 10.707362000088233 ], [ 3.910659999915703, 2.6828449995556523, -0.049576000287444105 ], ...
[ true, true, true ]
Cu64
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, ...
64
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7223/MD_1259838074331702717147223.json
null
{"dmin": 2.5516191745, "energy_corrected_per_atom": -2.9336441844000003, "energy_uncorrected": -187.7532278029, "w_energy": 2.739e-07, "w_forces": [7.232500000000001e-06, 7.2307e-06, 7.2054000000000005e-06, 7.1987e-06, 7.2251000000000005e-06, 7.1749000000000005e-06, 7.230200000000001e-06, 7.2171e-06, 7.2288e-06, 7.2255...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002320860968961139254214
10023208609689611392542142593568181420317292911104821419222735978913786342584764821994235431128706551261313958309530762282344322379181938135047414039005517
2025-04-16T20:21:55
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.449115
[ [ 0.0717133293, 0.3740415874, -0.2876150049 ], [ -0.28358500670000003, -0.3331068535, 0.050085297 ], [ 0.42821296280000004, -0.6531454018, -0.1919138679 ], [ -0.2163412855, 0.612210668, 0.42944357580000003 ] ]
[]
null
null
null
null
null
null
0.804236
0.625074
null
CO_1135984738789803498688998
11359847387898034986889988907695179676810840931182555258310724566874604263633238946633158818124540908286110262186096813805864640316359971275545213704752562
1733183536893078066739551717147801133651267957351832200916222467621310723110034005317187376666536055269065739870970261475142814390688041527148727254922068
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.61645, 1.61645, 0 ], [ -3.23289, 1.61645, -1.61645 ], [ -1.61645, -1.61645, -3.23289 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5985/MD_1055068804587021602475985.json
null
{"dmin": 2.2860055129, "energy_corrected_per_atom": -0.8622787297000001, "energy_uncorrected": -3.4491149188, "w_energy": 2.6100000000000002e-08, "w_forces": [5.623e-07, 5.783e-07, 4.193e-07, 4.299e-07], "hash": "10550688045870216024759855264621880320496973914773795194780035075025126332480119298673386946126424599605248...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002339772216941233578632
10023397722169412335786323227490370713019459950359345032690630226578644828033654450374978939039090768720057473149179505370207834497445079460811287795172918
2025-04-16T16:49:28
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-2.69861
[ [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_2624879494986977922938167
2624879494986977922938167218722176965609041369891066321594009588037779443578687884730690310009992149431846110810272895229157714754011842570594544619587023
11907178352243981310060289567497222646737425665782133611687709771156858499478730527944773312185157985394551813421412170807958312550885036077579988405120331
[ [ 2.3368, 0, 0 ], [ 0, 2.3368, 0 ], [ 0, 0, 3.97256 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Cu
Cu
A
[ "Cu" ]
[ 1 ]
[ 29 ]
1
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2039/MD_6409003136993362471102039.json
null
{"dmin": 2.3368, "energy_corrected_per_atom": -2.6986098012, "energy_uncorrected": -2.6986098012, "w_energy": 9.610000000000001e-08, "w_forces": 2.5389e-06, "hash": "6409003136993362471102039492061566351216063149521276717832456424617105657163076917465922094899735165778539591006368541359713298757945648692925299508791859...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002326332485346413925728
10023263324853464139257289176792992744662947971516645917628749147856284825034807120691521841010004904587606565750032955250428538286389406910901556290993386
2025-04-16T18:26:59
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.004309
[ [ -0.0000464942, -0.0008074429, -0.0003950122 ], [ 0.0000464942, 0.0008074429, 0.0003950122 ] ]
[]
null
null
null
null
null
null
0.0009
0.0009
null
CO_5430073869348707267407774
5430073869348707267407774179683637420229600476038072729243074557411458632030313404295734880820131093985996416552018764457067686588653914171227289668223443
11155717421772526404401598509611877274627097218798040832919507674454527054396611152003781391955153889179116963137729428640514328757087105863955918065301914
[ [ 17.982853, 0, -16.341027 ], [ 23.845793, 1.586078, -23.926677 ], [ 0, 0, 51.222496 ] ]
[ [ 0, 0, 0 ], [ 28.61676199962849, 0.8916469999838779, 1.1615300021722186 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9699/MD_1352735286695887942379699.json
null
{"dmin": 7.1120001452, "energy_corrected_per_atom": -0.0021544749000000003, "energy_uncorrected": -0.0043089497, "w_energy": 1.74e-08, "w_forces": [4.6070000000000004e-07, 4.6070000000000004e-07], "hash": "135273528669588794237969995808924883496316121810133694411400548460351926463355652215844560003470346962346069604789...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002376637022650920985633
10023766370226509209856335719016161635811099342582154820914641771415033829224523543882625640309347870312631973747161490234108952719514674621495585115627256
2025-04-16T17:13:54
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-6.138951
[ [ 0.0000012975, -0.0000160392, -7.914000000000001e-7 ], [ -0.0000012975, 0.0000160392, 7.914000000000001e-7 ] ]
[]
null
null
null
null
null
null
0.000016
0.000016
null
CO_2057111021142771320793244
2057111021142771320793244990968876724121937369673924698774196521333969041995955407753969886396416657475556925929676661159433629053067457049767640181248206
4372755071900419949051595210771196010967954329421681728485692252516450492091551488813654875691601354957011171762230899752595622462450666403444591091608757
[ [ 1.191106, -2.063056, 0 ], [ 1.191106, 2.063056, 0 ], [ 0, 0, 3.651931 ] ]
[ [ 0, 0, 0 ], [ 1.191106, 0.687685000081021, 1.8259659999493538 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1141/MD_8227654591787375758701141.json
null
{"dmin": 2.2859992003, "energy_corrected_per_atom": -3.069475449, "energy_uncorrected": -6.1389508979, "w_energy": 3.214e-07, "w_forces": [8.4896e-06, 8.4896e-06], "hash": "822765459178737575870114183655246837304734780386394911234090031660887955679280443012382735965579151666302667054517601282046823644254961672779028395...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002323747993037316899491
10023237479930373168994916458208996749526488312624789772913215358521797017672877069804951497255133252066731105745185104648837850784773982151584330651102000
2025-04-16T18:08:14
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-3.4821
[ [ -0.12273811450000001, -0.000056973100000000005, 0.184226004 ], [ 0.12273811450000001, 0.000056973100000000005, -0.184226004 ] ]
[]
null
null
null
null
null
null
0.221368
0.221368
null
CO_4402437441228316936131983
4402437441228316936131983485385172059746254171153248239275577134863289531257985242585990122288647103081691556540477337578881413087037502001825055966311692
4784581620999714902107452643073311656858139249343127867296177549844342110337931678642798070566890143128294205325298792415114477298415416008135494792706742
[ [ 2.047024, 0, 2.28358 ], [ 3.665095, 4.971171, 1.070941 ], [ 0, 0, 7.91354 ] ]
[ [ 0, 0, 0 ], [ 2.996458000034515, 2.0765179999806413, 6.509754999901847 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0591/MD_1185660391400270750010591.json
null
{"dmin": 3.0480003521, "energy_corrected_per_atom": -1.7410500906, "energy_uncorrected": -3.4821001811, "w_energy": 4.4000000000000004e-08, "w_forces": [1.1072e-06, 1.1072e-06], "hash": "1185660391400270750010591069335006466586172110211395852211075102238699645735309041994643846793599307722374606402879534005884293811848...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002392139102290861931660
10023921391022908619316609439389767413917694941021964622940365826971448832353493136200814382637477446622768616749586739754489878546261976338131164700713592
2025-04-16T16:26:41
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-19.353789
[ [ 1.158e-7, -2.6800000000000002e-8, 6.6694182902 ], [ -3.983e-7, 1.1130000000000001e-7, 0.0236125636 ], [ 3.035e-7, -1.537e-7, -0.0407703655 ], [ -4.157e-7, 3.7740000000000003e-7, -0.0058606942000000006 ], [ 5.54e-8, -2.105e-7, 0.0001066133...
[]
null
null
null
null
null
null
6.669446
1.497715
null
CO_1220915175416661944016200
12209151754166619440162003865967157570275735155319836519740246196543676865223698716940514018304407157597032405744102703417496036475110500023711984361153303
6015583581721610921943885742381205882614644501052015468328954659771785356979497132181569616083253110958592874571122117434817857824681727598484190237283207
[ [ 2.2352, 0, 0 ], [ 0, 2.2352, 0 ], [ 0, 0, 14.461804 ] ]
[ [ 0, 0, 0 ], [ 1.1176, 1.1176, 1.5805250000425426 ], [ 0, 0, 3.161050000085085 ], [ 1.1176, 1.1176, 4.741575000127628 ], [ 0, 0, 6.32210000017017 ], [ 1.1176, 1.1176, 7.902625000212713 ], [ 0, 0, 9.4831500002...
[ true, true, true ]
Cu9
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
9
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7269/MD_6411370791043593046307269.json
null
{"dmin": 1.817603, "energy_corrected_per_atom": -2.1504209589, "energy_uncorrected": -19.3537886303, "w_energy": 5.92e-08, "w_forces": [3.4400000000000004e-08, 1.5635000000000002e-06, 1.5618e-06, 1.5644e-06, 1.5644e-06, 1.5644e-06, 1.5618e-06, 1.5635000000000002e-06, 3.4400000000000004e-08], "hash": "641137079104359304...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002448345392515741266946
10024483453925157412669468086098861775230458644207009941770068124314894268653491693591184446895796689857413411318201483659161659120338280515824039271866111
2025-04-16T21:52:07
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-1.148394
[ [ 0.6223741488, -0.0063253803, 0.0000550278 ], [ -0.6262678347, 0.6262678353000001, -0.0025967778 ], [ 0.0063253801, -0.6223741491, 0.000055028 ], [ -0.0024316942, 0.0024316940000000003, 0.0024867220000000002 ] ]
[]
null
null
null
null
null
null
0.88568
0.533684
null
CO_1232635362989022923913606
12326353629890229239136060278705462434787743501836069905581000159532271342707957538222031138240966354178625549767825643414301682714233136871924737172202467
13401467362008601173565493946734202710953156265879339135871307551878611343490930160552105833411034154849248167252212069819269576171938112015181997999749235
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.8128200000000003, 0, 0 ], [ 3.8128200000000003, 3.8128200000000003, 0 ], [ 7.62564, -3.8128200000000003, -3.8128200000000003 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5479/MD_2760797795207205246595479.json
null
{"dmin": 3.8128200000000003, "energy_corrected_per_atom": -0.2870985142, "energy_uncorrected": -1.1483940568, "w_energy": 1.9800000000000002e-08, "w_forces": [3.764e-07, 2.926e-07, 3.764e-07, 5.222000000000001e-07], "hash": "27607977952072052465954798576691158558045341653270960907910487208246462492941801605360549491123...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000899302913083139147974
10008993029130831391479744930964577765948087685663986117276094088765583689551534992219767956596100199276584967204215775173737581021661179223637420921313327
2025-04-16T15:44:43
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-12.53948
[ [ -1.08e-8, 7.143e-7, -0.0000383241 ], [ 3.8900000000000004e-8, 0.0000047699, 0.0001393982 ], [ -3.03e-8, 4.235e-7, 0.0000365295 ], [ 2.2000000000000003e-9, -0.0000059077, -0.0001376036 ] ]
[]
null
null
null
null
null
null
0.000139
0.000088
null
CO_1027133052892150975445855
10271330528921509754458551443681540417541197049155989544046612239634821499434915345084067425821920668811251815798626689172499378832045919923907398295054011
1331195631920252050734163525077479399312045392185573305966488395597543168127397477249201158984191762877574037919057818764742058906752335223249193718487180
[ [ 1.1684, -2.023728, 0 ], [ 1.1684, 2.023728, 0 ], [ 0, 0, 7.631989 ] ]
[ [ 0, 0, 0 ], [ 1.1684000000000003, 0.6745760001349153, 5.72399200032924 ], [ 0, 0, 3.8159940001047206 ], [ 1.1684000000000003, -0.6745760001349154, 1.9079969996707609 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0278/MD_1213617186908996944320278.json
null
{"dmin": 2.3367998583, "energy_corrected_per_atom": -3.1348698759999998, "energy_uncorrected": -12.539479503799999, "w_energy": 3.489e-07, "w_forces": [9.2139e-06, 9.2139e-06, 9.2139e-06, 9.2139e-06], "hash": "12136171869089969443202787801405662909443688046635548173042066054378608120105646246942360779725597894323430745...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000809102070373553229881
10008091020703735532298812697569346152999685951778404957260206640434369957704696827667427214872762158605902313277042245350108153619583828046333006107441401
2025-04-16T21:57:13
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-0.489484
[ [ 0.0066401748, 0.018576735100000002, -0.0042967596 ], [ 0.031825875, 0.021031014100000002, 0.0201763325 ], [ -0.061898322500000005, -0.0461046551, 0.0450868919 ], [ 0.0299737802, 0.0113575958, 0.011960392200000001 ], [ -0.018038092500000002, 0...
[]
null
null
null
null
null
null
0.095277
0.036781
null
CO_1288668955527909037566877
12886689555279090375668770486992994230931928013248563990913408256372146751397218688321733586904254425261376939298680185387224593024019594770932794063516855
7148003236413140945607135483198478913701610967642303887676694688324702803924610864507916302428064601711630839215468042496505849357273953403650267471870860
[ [ -1.039305, 13.843039, 13.938763 ], [ 14.324237, -0.046342999999999995, 13.937267 ], [ 15.028431, 14.350773, 0.7525689999999999 ] ]
[ [ 14.032950000631962, 27.9405250006405, 14.733288000108184 ], [ 14.582068000295367, 21.417870999577215, 8.020064999430499 ], [ 22.06678000000003, 14.055978999223093, 7.999339000420904 ], [ 6.690107999661409, 20.746977000557006, 14.602173999590837 ], [ ...
[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
3
[ 1, 1, 1 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/5744/MD_1119957275271055607295744.json
null
{"dmin": 5.4545623855, "energy_corrected_per_atom": -0.0305927634, "energy_uncorrected": -0.48948421420000005, "w_energy": 1.77e-08, "w_forces": [4.6620000000000003e-07, 4.6550000000000003e-07, 4.6270000000000003e-07, 4.658e-07, 4.657e-07, 4.657e-07, 4.658e-07, 4.6620000000000003e-07, 4.6630000000000004e-07, 4.65500000...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000875274295306124045257
10008752742953061240452579510614248907590481940176015272261415953335495112687217582136385229774983317655817176573340376088348343817050898345757019165392652
2025-04-16T20:03:41
DS_39v8vn61tlzl_0
1
FHI-aims
DFT-PBE
-4.169369
[ [ 0.2594056829, 0.2939919952, -0.7000749016000001 ], [ 0.44057646800000005, -0.30422017630000003, -0.109224601 ], [ -2.1626950889, 1.3107272115, -1.1308256970000001 ], [ 1.4627129380000001, -1.3004990304000001, 1.9401251996000002 ] ]
[]
null
null
null
null
null
null
2.770203
1.718727
null
CO_1094701150962903486937329
10947011509629034869373290700687470868389239256594576402647289149938853382002982743874756208498494023304892307130410448179361518023460984367284600299335181
7386479944687933216420533568364962897705021343957505624115123668561330713959852960581746072737498848404184440174851132099838625419948498273870043216038940
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -3.714314, 4.169512, -2.7424239999999998 ], [ -0.652032, 1.8622900000000002, -3.21116 ], [ 0.8109839999999999, 0.9648, -2.064706 ] ]
[ false, false, false ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
0
[ 0, 0, 0 ]
[]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4093/MD_5296244648207795752324093.json
null
{"dmin": 2.064039944, "energy_corrected_per_atom": -1.0423422757, "energy_uncorrected": -4.1693691028, "w_energy": 2.88e-08, "w_forces": [4.624e-07, 5.853e-07, 8.76e-08, 8.84e-08], "hash": "5296244648207795752324093303536049355930723809230262408675473044021266795595419727879366436257549361813944066166707944923057951335...
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}