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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.917379
null
null
null
null
null
null
null
null
null
null
null
CO_1013181948179278182792128
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_0" ]
null
data/MD/9613/MD_6101143453298958632679613.json
null
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null
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PO_7131692855999609693700749
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.949205
null
null
null
null
null
null
null
null
null
null
null
CO_4347590326699617204614474
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_1" ]
null
data/MD/6081/MD_1083054422325517819026081.json
null
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null
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PO_8049334947242690330681481
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.972629
null
null
null
null
null
null
null
null
null
null
null
CO_5262314394044368562372750
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_2" ]
null
data/MD/0516/MD_1690212729546658738080516.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "1690212729546658738080516007713356925791459374733882853277834400813255252039571424346551492970678810109504060715286779782394759356276344207677954639763151", "id": "MD_1690212729546658738080516"}
PO_9876462881970203169625324
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.989531
null
null
null
null
null
null
null
null
null
null
null
CO_7849920395357329029636497
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_3" ]
null
data/MD/7259/MD_1856657256475315825057259.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "1856657256475315825057259398047028254181467832358309560761778317600733069081735795412529069669878881190102705897770963016770670922508699537233090343882166", "id": "MD_1856657256475315825057259"}
PO_4283401618114803965105644
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001369
null
null
null
null
null
null
null
null
null
null
null
CO_1954722324244897476697332
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_4" ]
null
data/MD/0727/MD_5474776645947472915660727.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "5474776645947472915660727066350655429698140453278754429325440159327462101547643809172750288762526900233199555978557047085152890139252872883063806311795066", "id": "MD_5474776645947472915660727"}
PO_4212223771360598284916629
4212223771360598284916629481443234353416110272211899660755986088634624339805131946962462972722433304719804356472702421958553630823252119166436424188099174
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.009362
null
null
null
null
null
null
null
null
null
null
null
CO_6792387631250548404465867
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_5" ]
null
data/MD/2440/MD_7443603267502347289602440.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.1, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "7443603267502347289602440494082225881845042328331398938659805669705404217695556965919665277314799821806876660270437841674412767619785498927277112613646570", "id": "MD_7443603267502347289602440"}
PO_7715081296093481187197476
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.014509
null
null
null
null
null
null
null
null
null
null
null
CO_1125884370188322913593556
1125884370188322913593556701322870455851139505860615554883600020094676138955791169110987456800499589406784088644169052486557935400458067923379373191947063
10925647530253825711424207680736799597812915084944342833090912613812659416187081232133559355201646213452151922136479836635031428446350467991580043515464213
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_6" ]
null
data/MD/1734/MD_6275008637848376138881734.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "6275008637848376138881734093442278321210414381840348053604687851948258376009750508198894030042518199560426780325842123762730752209949477120566740525612891", "id": "MD_6275008637848376138881734"}
PO_6063075871343028739181018
6063075871343028739181018562084428470293919638573143700835852648332001534606830631981388934779788900302806214190154651971664284248471856274125256418073194
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.017616
null
null
null
null
null
null
null
null
null
null
null
CO_8709249153327236799232890
8709249153327236799232890178189828696530887333070209486081784915900355364057813059044874927182087882990853887958095903793390250710452791730396631100271397
4694749967557447818691289399445903079697796134344549514306532098143972313807353879790289025197979416369582594932834386667410381560214103459910547151141564
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_7" ]
null
data/MD/7163/MD_1257821816722962189197163.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.3, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "12578218167229621891971639587751919636958142315122855238614363361172790359069717365811639377471279508955968669943235742379216267851952189818993545002665375", "id": "MD_1257821816722962189197163"}
PO_7981091197907974855626816
7981091197907974855626816763139454451527847526489771959320145646487598001288844696249190919879031854494168354380732294817876248289117116879898339960578767
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.019303
null
null
null
null
null
null
null
null
null
null
null
CO_1167788097889632127115087
11677880978896321271150874967179003705035697365575472353207969640422662090673755995958625619552841672667808216786624890995717196164783754333711218318992428
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_8" ]
null
data/MD/8123/MD_4870981550150267569858123.json
null
5246356113623745714415959558204963566100930858610774612926124459891379488445288027553071285769559850024616801687575066724830421934648605178851921993943375
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.4, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "4870981550150267569858123757848904235000591781529358895886134895132011057783283486866983785994258457212711445824937922104667862110351552894870309666977571", "id": "MD_4870981550150267569858123"}
PO_2218389343105811119842394
2218389343105811119842394004787409999971363312774397727227814704886126534881852117577745246972959953145256332680266085085223576331649406584121285741305183
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020014
null
null
null
null
null
null
null
null
null
null
null
CO_4633629530019764385097446
4633629530019764385097446432347489069232309936131723590384178948998176041200390192033744596601656843009308099809151325174184315653926720536410189347055414
9049776970759342542705923753496351523597761374200644069316698924320960315438175391770932516043303131771207236981655610306619735147964945109193237947418856
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_9" ]
null
data/MD/7903/MD_7020939979290422322357903.json
null
10643568569272245787042426499333709876994568614227953092614670834771856975959570433449026014747867390667467112287493689294834161179703145746192464476912374
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "702093997929042232235790386564660436900953440669300750136745096694829936112709045525277578062538231703400552908879552136878153475235745916590591384375812", "id": "MD_7020939979290422322357903"}
PO_8878813168886878393145739
8878813168886878393145739978019358072426516513741556572249898255396037346383894546072646350485412000319849952746579481956144984874060196247545591154757341
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020065
null
null
null
null
null
null
null
null
null
null
null
CO_1783600588294993097894921
1783600588294993097894921968149838635098593715711840643878070102893846749102954672649640057208911897965265650375124984974103782513679288723517254946942439
942354780466755752067550928569498518625870483903871637525968180181004987245646991299368463528517864712651837397285247555379985226959657668325175703321387
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_10" ]
null
data/MD/9286/MD_5901078335654471716579286.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "5901078335654471716579286315544689068802701763570505834845523099076586118893337859144471698819607049577196285474783324550466155123742271260820638638912089", "id": "MD_5901078335654471716579286"}
PO_4935678119596827131764780
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.019655
null
null
null
null
null
null
null
null
null
null
null
CO_5089999822533659541162749
5089999822533659541162749333488990941233521489944791926156162807214221141192619387130640697640661047195918901015845476598511162599812321966747192540700406
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_11" ]
null
data/MD/8891/MD_3243352493785597787148891.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "324335249378559778714889180289980002081442706049746373056189347648828773136179019967284433776084802692732907875813297394353243773399284807874476907628356", "id": "MD_3243352493785597787148891"}
PO_3524222551233609331526165
3524222551233609331526165016759316866599518214543428571626068790856103230645636762754307794176958023336604280531449563255001499145914155124630634214314800
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018948
null
null
null
null
null
null
null
null
null
null
null
CO_8421183390637177064533325
8421183390637177064533325333193709816111380207787534528474468651278345347878254798459174956314520523920224223522784833731198187487412724011190764422686161
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_12" ]
null
data/MD/8317/MD_1004366158807260288388317.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "10043661588072602883883179530642886246177005398115276134074044589279248541773300157128818197019909532765545823701780506866173317117531898496773938429545026", "id": "MD_1004366158807260288388317"}
PO_5335983291359529662443550
5335983291359529662443550660065480131691364973492144342158636551413471844147813444195980205048596212088680757262210267794418578956370876525986845854112752
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01803
null
null
null
null
null
null
null
null
null
null
null
CO_9749897738498508759693033
9749897738498508759693033502966539435943954117611931140019533193489170722606580232394950308795712598010804195188970463063205854624507191305575468703703630
1569094868316387673817371480465220188147755563306529242526706891672020972216921255696372318220299859234272368934342023553225913464455315569690226252240979
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_13" ]
null
data/MD/7110/MD_4582707464989262922177110.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "4582707464989262922177110032568488182423235104967237485424785743002236707087905067907156767927595879329688283647403672722483001500156019800365309527743716", "id": "MD_4582707464989262922177110"}
PO_9294991244967631239175844
9294991244967631239175844235316528822403464059363016533718919817992891330528062615795225067936383379372739631139807573104167841460654333283823055113073856
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.016984
null
null
null
null
null
null
null
null
null
null
null
CO_7342408287544682026599019
7342408287544682026599019267767427342316253421598024843790871519986335973997363362574192453563677192104338544116104611158825081656911652992606612604968083
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_14" ]
null
data/MD/1099/MD_8928542509333718682311099.json
null
9931451800099136965271112290644833769429508996538382865879993646644985276299485582317123377790002499034293476143203368866072693495715007403788192622239828
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "8928542509333718682311099613619086937381114962080317745512851307591499842603607840301646264760306185768766309601627993441603007388497946983475399361800829", "id": "MD_8928542509333718682311099"}
PO_4056781125791648341665174
4056781125791648341665174273774495510974803413726505712958775777697257166481345468679815044400025359724300027183714189168503922983385080971425581204666322
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.014728
null
null
null
null
null
null
null
null
null
null
null
CO_1159607488528644499801212
11596074885286444998012129427340053334355499213128907114584346618403526376713932534261400280257516357771035849609696294230307123489488234668692665718533054
4828899297687779460377442796729039372474300049380544553268730164663399841998620823598053659507968757472008673901479237032550854953666422391133428006974040
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_15" ]
null
data/MD/7187/MD_5014214261701444912447187.json
null
7424691920037985974247245109681479745128084796458271370596257960469964069589248028883000657972097255266041046919983850297164588983720202779186619787991949
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "5014214261701444912447187212770762309025576163917512211795289659127648799368499323313422177316278161486245860301304949530425680955529207058325447711091223", "id": "MD_5014214261701444912447187"}
PO_1106467101024865361815567
11064671010248653618155677308996743015629670347153118611373235016095121638966865778873192988119837102205056995092507313091022661904948261312393213944299895
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.011528
null
null
null
null
null
null
null
null
null
null
null
CO_2210444342299179162070056
2210444342299179162070056225001921988826567364664369003925770435659348106003148212081212074864492744175678312492976096104377937364764519540284914622615261
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_16" ]
null
data/MD/0082/MD_9834586405836709354550082.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "9834586405836709354550082126683272708890809653735125665743553758374969044155232175098344393093310803507198895779250285485338684467792467073569779008195177", "id": "MD_9834586405836709354550082"}
PO_6776482678165707291472926
6776482678165707291472926990808716982695520372132290617463970812125278198461954203361558755791110459950857424714428308853053303111547177004831431803567485
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.007554
null
null
null
null
null
null
null
null
null
null
null
CO_1267919346491194984131074
12679193464911949841310742403062322448327538602242232258275651124149828217043939216017387046731818176735266575236271786866496982662150012721188814898309649
9421266192853330312353444807444483140368796920484466123737719180756455268901594381146452004996480185121071048090928778861266318900088395538129337092810115
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_17" ]
null
data/MD/5979/MD_9711516417404625666055979.json
null
2766501643633700417718168630601724397224320649519995337209537131969162473631918365727953802070438098097145046468539958264304402856407855117791554104349949
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "9711516417404625666055979013828628349598780384619653825012535203557915570748026495323757451869355017251202326180869079133343199598135994137910001620860911", "id": "MD_9711516417404625666055979"}
PO_1021794744904677898006306
10217947449046778980063064065324190642660256686617632811308782020962868478088798445660079265155878682618205157393684170035036278406080579240093018341956860
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.005137
null
null
null
null
null
null
null
null
null
null
null
CO_1278393922779493513743801
12783939227794935137438013495048727023584130737709338884902518419060719337636184135920091756439497753710415033580379375036589756642991845635083597037342477
2949693176544381809765254839029206041318889855349033185515213624894962364157348529691421189811966787484154403318629275723832791375331946753105677472851217
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_18" ]
null
data/MD/2122/MD_9927348601852676684152122.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "9927348601852676684152122630707104347600273387873137101211541514331180319716204178751559632851447253227946623906216373167710044019788647718205009147280247", "id": "MD_9927348601852676684152122"}
PO_8600890291354445155433141
8600890291354445155433141776520721468780930341135573379920344068883952913953794900186808872786097550710474952341100392750802145632441503675293905991228531
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.003727
null
null
null
null
null
null
null
null
null
null
null
CO_6509952303851556853790771
6509952303851556853790771609978206048760878315221617387784482096980910315294519393261269947317280202334096479519270964484688187855063845200321686494851857
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_19" ]
null
data/MD/8298/MD_9377880098670062389318298.json
null
11282874976003071320307736985804925154467817671980243143865052647705816436997147969026496005505570024620667121422628248177769844174281449778763749742812435
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "9377880098670062389318298499787503405013342070631768847499124580977140545839393642540874193822446718984508385542815488237921417479969530997763802279031388", "id": "MD_9377880098670062389318298"}
PO_8739944293647483633906619
8739944293647483633906619284872223779285920729498563475446815183298316421654656377994713662315161417099728343811929699583046495088470622966058283261005916
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002904
null
null
null
null
null
null
null
null
null
null
null
CO_2046243746400256827651735
2046243746400256827651735039551806971004774732363351502021340466333533989338305965367810987165026398957806850713449534178687708141461484335877989339779003
8782785941562630617059079316418434107471243545221578415982395220634372271326608876036590289283786863554421480112615636488466684937864550020571168330272404
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_20" ]
null
data/MD/4833/MD_6535482234843655415404833.json
null
9891600592923672099837711512310911727754183328356003569290062507422111523589423347810721093466611698270133492545287149441716211090458201674248060875684490
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "6535482234843655415404833440258043259103477908232383849400593165801725730783755168319100513150644829816568153037461855463123862338286221444290600888989882", "id": "MD_6535482234843655415404833"}
PO_1273463928371874102304785
12734639283718741023047854011565885085020756541051689001276968653337450764546882807391788546673969269691591873674190730291731140836703169128414874176857444
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002433
null
null
null
null
null
null
null
null
null
null
null
CO_1319153545231536079630994
13191535452315360796309948598653197899145893164437404505617072494411387837047447131929976527950203878220796201087578065203112087788887582550232237683502697
12352669879099616216087759649484510535531770790101857442549208786080084330310252116939832836651525582106765645150347755868258026062051513007518823338885660
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_21" ]
null
data/MD/8782/MD_9389833574508199318248782.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 7.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "9389833574508199318248782260766334621087795075094687394959230216732278310562673996315063958700104282712471247537788377180375044462702463341007880901742450", "id": "MD_9389833574508199318248782"}
PO_1188777442764632915404582
11887774427646329154045826031774577608622357261563082732158250885695566870503072462202400908774115624914383078330590351738972371167951547329516778982632009
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002008
null
null
null
null
null
null
null
null
null
null
null
CO_2806544312848964803219677
280654431284896480321967701005265068684612711136627952876178962670667308851728056298238181886366405586198280112153466057110273957970409190334464830930721
6869913486894744232010083040352504909930224327732324757675501940988139675983758550607588292963989578436197942240653739606425057595819516273563181442477944
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_22" ]
null
data/MD/7392/MD_4294492646931953249887392.json
null
8228895367447409658222067952741673305886840619460358494597211043256978167829997735950943489373116454757277564580071809708111048430497438282852150948036604
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 8.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "4294492646931953249887392720803948121587861233586676865641679979724940314227464241073530665197035692037611620218684460991932433325935739915941090000498495", "id": "MD_4294492646931953249887392"}
PO_1280835627132223761992980
12808356271322237619929805040673531003998931148171816929736948146570506696706865320967788149895270680378062892437040669381144549530799880748412940640251527
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001858
null
null
null
null
null
null
null
null
null
null
null
CO_1063394964377743704622205
10633949643777437046222053360904924549729611105217769047063299397516199959248567178340341319360181395366675176395645947729575264589721768606799357503399082
9799538234734217052418530358579138872516163173578975210325493847433378196150528831892512225994283941320435617283673840357852624271844978074373995517960260
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_23" ]
null
data/MD/0739/MD_5031445425361507168860739.json
null
7654072057360030001291908930239319774893691502784498615977882921136684738070167526709365491513278081914353935514827457697765023062238381915430073685895265
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 9.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "5031445425361507168860739565834989014253549960521648113776492509653843063594545529370274863469891302364518285548330424220037730698398219207704266586516032", "id": "MD_5031445425361507168860739"}
PO_1097821032382572755448919
10978210323825727554489191576297040652630904850767863434195287383876090874402919702512333625446684623066741329948470287969789412949585088791112697321750409
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001764
null
null
null
null
null
null
null
null
null
null
null
CO_5151848877902098588449487
515184887790209858844948785646891739642924029994818052957730546010078566018287308195490072867680176249987316312272387733877613979125532821215795853307863
5140631448499873963124859774088651631627462664203456566220789781972144262195299044390633223947089928193613203716800850931090583586307906665577026466284899
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_24" ]
null
data/MD/1304/MD_7160614910894618744361304.json
null
6318537418024574472329983955641325431613648578167171682101995595154977107805987835839426336955597462259733257645391410226390746441157797605181237648683506
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 11.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.0, "hash": "7160614910894618744361304982312373113288819223863078166238303627555034849937854172767640632280243968849388787349157676771138757210072309362183980648223418", "id": "MD_7160614910894618744361304"}
PO_1178669479595028652564811
11786694795950286525648118633296378750236828308801971825903039870358770527933342575622707383797132584811056623477686560423129936067898213339921753876759357
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.934817
null
null
null
null
null
null
null
null
null
null
null
CO_8936695361229778832868891
8936695361229778832868891043431569920894408009507547062337992419883215990828409800141416253706052765869091895301061070345016539367493165699128144628488970
12431743182897826714009658660006416312943056439228516940079959304456607793660711778555682140793656481446075232914045998286086803807110844335973602907100462
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.7 ], [ 1.23, 0.7101408311032397, 18.7 ], [ 0, -2.1304082904930968, 21.3 ], [ 1.23, -1.4202674593898572, 21.3 ], [ -1.23, 2.130422493309719, 18.7 ], [ 0, 2.8405633244129587, 18.7 ], [ -1.23, 0.000014202816622344017, 21.3 ], [ 0, 0.7101550339198619, 21.3 ], [ -2.46, 4.260844986619438, 18.7 ], [ -1.23, 4.970985817722678, 18.7 ], [ -2.46, 2.1304366961263415, 21.3 ], [ -1.23, 2.840577527229581, 21.3 ], [ 2.46, 0, 18.7 ], [ 3.69, 0.7101408311032397, 18.7 ], [ 2.46, -2.1304082904930968, 21.3 ], [ 3.69, -1.4202674593898572, 21.3 ], [ 1.23, 2.130422493309719, 18.7 ], [ 2.46, 2.8405633244129587, 18.7 ], [ 1.23, 0.000014202816622344017, 21.3 ], [ 2.46, 0.7101550339198619, 21.3 ], [ 0, 4.260844986619438, 18.7 ], [ 1.23, 4.970985817722678, 18.7 ], [ 0, 2.1304366961263415, 21.3 ], [ 1.23, 2.840577527229581, 21.3 ], [ 4.92, 0, 18.7 ], [ 6.15, 0.7101408311032397, 18.7 ], [ 4.92, -2.1304082904930968, 21.3 ], [ 6.15, -1.4202674593898572, 21.3 ], [ 3.69, 2.130422493309719, 18.7 ], [ 4.92, 2.8405633244129587, 18.7 ], [ 3.69, 0.000014202816622344017, 21.3 ], [ 4.92, 0.7101550339198619, 21.3 ], [ 2.46, 4.260844986619438, 18.7 ], [ 3.69, 4.970985817722678, 18.7 ], [ 2.46, 2.1304366961263415, 21.3 ], [ 3.69, 2.840577527229581, 21.3 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_25" ]
null
data/MD/7075/MD_1081141429628346915157075.json
null
8321529891942403305790263731724037818580196317719809082880916987991402070372288480049903914017356564861351427671168769501742343815896249504143951684513845
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "10811414296283469151570752843105717856669139612565662378862862248871800098288428772466902400989785479326363699801800523179328301616060222079333107136421956", "id": "MD_1081141429628346915157075"}
PO_4318720013425069384558269
4318720013425069384558269039656313438097717960307832834299659994972030023601215495239663474348141829663873654457441658827006107599442309812227023942052015
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.962151
null
null
null
null
null
null
null
null
null
null
null
CO_3980554397098283926791865
3980554397098283926791865901807023293710118584214658979400691577730530123460194134608773689693139370242001911765641710144531315784430394942080832717546733
4404723018956569539202991285458408431707445181615811513263881442150131082092403357313494947195278649975265405058695826972539015422696903676022853307899867
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_26" ]
null
data/MD/0416/MD_2094468682018399492210416.json
null
11472723946691237799712221886259162387473967475943276008012828162163209213536449094930081452939295392383600587248615719093124274852672671383901962320407247
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "2094468682018399492210416100563620487505325396285255435013530593120721640845615502072338751182525808217433813385975667773872423774744462043972209627541516", "id": "MD_2094468682018399492210416"}
PO_7354400230975188402178272
7354400230975188402178272537315974904483111993444544121888277180996150318153671535847542393002191490752152140874033857655545045486032772255583351681479215
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.982066
null
null
null
null
null
null
null
null
null
null
null
CO_1311473190240525636896854
13114731902405256368968545602114433637867569381550247355509328160239870897155234397075316413989009401517746817139250267419348960748044681155146368187791088
9416544909178143855484246169944586790845851340135122940028156222526212142487107349862077209039540294121699699450150312576102769662903161437604704931305665
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_27" ]
null
data/MD/4200/MD_8585703480032324556474200.json
null
1205511787800970218881802819925278101253926061143850817038711145990499098538064802405074057633042200937694264881038050112430857999817473428902313813882388
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "8585703480032324556474200593727513476735542728419514641299253576255375267951221311722335295506275736566781884593768224354041494854620374200793525630766142", "id": "MD_8585703480032324556474200"}
PO_7033923185206251805992446
7033923185206251805992446052873030390385776201168926482128442223579434978840775734384786443038313375148496965518087161285159034001627502948429148530125030
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.996299
null
null
null
null
null
null
null
null
null
null
null
CO_1155702348257598056840736
11557023482575980568407360117290997716315733627831406944421164337882951297751558887409021837378585641879821730169618527981081015159082886474709123496451109
5140700793130851397980395752778892699683553086762868061680791718528326429849511191234549832672217761511868987744675189465030529773539244984901293155452119
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_28" ]
null
data/MD/1248/MD_3159576049243128663951248.json
null
12795157226884764893690430705830706775753221849939550260470732556866472996672585309750597607646133311190316611386881113264837490530609228498117576402205479
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "3159576049243128663951248042139914501585526299439675536190092903092508266566362560863617148231624704087547454209478982992972720489317131315518346768902930", "id": "MD_3159576049243128663951248"}
PO_1086756806957847719316233
10867568069578477193162332710656551153473579701114427612296431809174462004905356217331230161605281106731446406130648522676880499005053681206268780381213539
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.006191
null
null
null
null
null
null
null
null
null
null
null
CO_8711446052402228641723973
8711446052402228641723973869771569227564773348174865104464213657059747031382798989466062958272832423146267149423153675354390221547966214389181184361299725
11181923733567672125010066010879107190869226809767587625552178123610282569186754299233689897148635699133694188542026872639565634253743554355857983553984164
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_29" ]
null
data/MD/6126/MD_1066513736774741135496126.json
null
12562180973658474624283970440250921349405168304661590938419596432088788006713587121435591096103310147612894878911886437675090594310885598946981095317045609
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "10665137367747411354961263633047658569561729146572436178950009294799880858150676191704467037041344144508857737687667390920270129963884746738041941169616345", "id": "MD_1066513736774741135496126"}
PO_8511421918973222505779340
8511421918973222505779340340722186403591745489528713201534467077038443839682484129393929747150841062249564153676603251666080569410238974724642978487324416
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.012824
null
null
null
null
null
null
null
null
null
null
null
CO_1000596074814863918561203
10005960748148639185612032574584122194864242911040060263976333093448872181269414700305965199319576694613649417845643139343128457973279308298620709124726112
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_30" ]
null
data/MD/0666/MD_1261190370077855992580666.json
null
592872283040986886627123804025653249654807986771377039632000545555258807738086677647644101222275177342414202718417069819391827588419218303191644332966925
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.1, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "1261190370077855992580666483927909943877807733551324988473114295593196826071484188940911635812363123599556609742995769106158965032409746265503147723237802", "id": "MD_1261190370077855992580666"}
PO_8646719893773895546026028
8646719893773895546026028356952211811003169541942748348924583979955287831925213017196052423520583046434401909398445542806542937835733100720093379383292415
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.017049
null
null
null
null
null
null
null
null
null
null
null
CO_1311244208336607859365933
13112442083366078593659337832032572162904215207069871792452379150363303466018030556396213434636229356631346633709898883283754314814088663000028003774141150
8263890908548779665527758333522903134567331030825108192576870154822443667656313502296324308699177086142121459399395263317559110077305880227363076783961755
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_31" ]
null
data/MD/5802/MD_3388077747945602409605802.json
null
649477211917387969683605182031939471757648382533705230832032779739815699665547317715530403519344534519874557169445484923304242032487484863680807853284285
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "3388077747945602409605802367313965645402880645484557232566373959177631851082234430629079214491210200283872399541478204470221910347729429333497340707867217", "id": "MD_3388077747945602409605802"}
PO_4422803643360431028732579
4422803643360431028732579011334343669676283543493437487935866043620578585949091808176764147482112909033257514028966953562909631823244173744185511875191199
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01952
null
null
null
null
null
null
null
null
null
null
null
CO_4738928323215924570993159
4738928323215924570993159673131455919786251232300381070522962693527222768718175081429072890422551458432738445274417597120152529650292190636391413885231144
3232860314862695525255064749664817221394731759398521546258532657430478254522812490079577032260691529947801711007444318703697822128074781285701182660135765
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_32" ]
null
data/MD/0289/MD_1320812732533513684180289.json
null
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null
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PO_7515057743669153775523216
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020748
null
null
null
null
null
null
null
null
null
null
null
CO_3030333846635805692222978
3030333846635805692222978991936091659982143039620726783843131723742139703435664583689720037990993512347295796504660070863884524152276870545099525153971131
3802725889633274709897611961567306290993665414706487017603825997737753066200134803029971766287698504132175605579361826580571121082356672653335872928003772
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_33" ]
null
data/MD/3516/MD_9355608423624361653943516.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.4, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "9355608423624361653943516703663487988974802582462342564977793176986427468064169787524138858477602195067908176460091735562391166580150897049459241435851371", "id": "MD_9355608423624361653943516"}
PO_1133639044603976400024936
11336390446039764000249365293642559318121059156030331563124442664391088902219902182300197046213827751527899386107089578611689715037310699935168927204387304
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.021112
null
null
null
null
null
null
null
null
null
null
null
CO_5354031589821899153110092
5354031589821899153110092918878509793217615875578301382203127771479653466986939805997122955938727541008909534721562400975389873867882714087252175455197775
3029167267961147205369581774352430280226235787994712741959231322372287569409577451639616743230383772829798677022310475111919280307434560762227120526792149
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.25 ], [ 1.23, 0.7101408311032397, 18.25 ], [ 0, -2.1304082904930968, 21.75 ], [ 1.23, -1.4202674593898572, 21.75 ], [ -1.23, 2.130422493309719, 18.25 ], [ 0, 2.8405633244129587, 18.25 ], [ -1.23, 0.000014202816622344017, 21.75 ], [ 0, 0.7101550339198619, 21.75 ], [ -2.46, 4.260844986619438, 18.25 ], [ -1.23, 4.970985817722678, 18.25 ], [ -2.46, 2.1304366961263415, 21.75 ], [ -1.23, 2.840577527229581, 21.75 ], [ 2.46, 0, 18.25 ], [ 3.69, 0.7101408311032397, 18.25 ], [ 2.46, -2.1304082904930968, 21.75 ], [ 3.69, -1.4202674593898572, 21.75 ], [ 1.23, 2.130422493309719, 18.25 ], [ 2.46, 2.8405633244129587, 18.25 ], [ 1.23, 0.000014202816622344017, 21.75 ], [ 2.46, 0.7101550339198619, 21.75 ], [ 0, 4.260844986619438, 18.25 ], [ 1.23, 4.970985817722678, 18.25 ], [ 0, 2.1304366961263415, 21.75 ], [ 1.23, 2.840577527229581, 21.75 ], [ 4.92, 0, 18.25 ], [ 6.15, 0.7101408311032397, 18.25 ], [ 4.92, -2.1304082904930968, 21.75 ], [ 6.15, -1.4202674593898572, 21.75 ], [ 3.69, 2.130422493309719, 18.25 ], [ 4.92, 2.8405633244129587, 18.25 ], [ 3.69, 0.000014202816622344017, 21.75 ], [ 4.92, 0.7101550339198619, 21.75 ], [ 2.46, 4.260844986619438, 18.25 ], [ 3.69, 4.970985817722678, 18.25 ], [ 2.46, 2.1304366961263415, 21.75 ], [ 3.69, 2.840577527229581, 21.75 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_34" ]
null
data/MD/2488/MD_1110071276027135990842488.json
null
10587418650526372292188577916706324494691043281494278308524064648956646502757814388018403385368575462932732958174051645623102836187448516008147778256503638
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "11100712760271359908424880061330581304918078928416607017666271887904004443492829670999112436651782342601534177128171680938150288022111347315105672969913341", "id": "MD_1110071276027135990842488"}
PO_1280277870445289848669179
12802778704452898486691790125457070281591247743694271785721461519379591212258795756927303372292287348324285767108353667456028060362350672725615858720863435
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020884
null
null
null
null
null
null
null
null
null
null
null
CO_3653881433226060208487644
3653881433226060208487644611333671443719272385785708048948271965059772076187362951825147561203238593984854591605784274527590309424270981362696737405884942
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.2 ], [ 1.23, 0.7101408311032397, 18.2 ], [ 0, -2.1304082904930968, 21.8 ], [ 1.23, -1.4202674593898572, 21.8 ], [ -1.23, 2.130422493309719, 18.2 ], [ 0, 2.8405633244129587, 18.2 ], [ -1.23, 0.000014202816622344017, 21.8 ], [ 0, 0.7101550339198619, 21.8 ], [ -2.46, 4.260844986619438, 18.2 ], [ -1.23, 4.970985817722678, 18.2 ], [ -2.46, 2.1304366961263415, 21.8 ], [ -1.23, 2.840577527229581, 21.8 ], [ 2.46, 0, 18.2 ], [ 3.69, 0.7101408311032397, 18.2 ], [ 2.46, -2.1304082904930968, 21.8 ], [ 3.69, -1.4202674593898572, 21.8 ], [ 1.23, 2.130422493309719, 18.2 ], [ 2.46, 2.8405633244129587, 18.2 ], [ 1.23, 0.000014202816622344017, 21.8 ], [ 2.46, 0.7101550339198619, 21.8 ], [ 0, 4.260844986619438, 18.2 ], [ 1.23, 4.970985817722678, 18.2 ], [ 0, 2.1304366961263415, 21.8 ], [ 1.23, 2.840577527229581, 21.8 ], [ 4.92, 0, 18.2 ], [ 6.15, 0.7101408311032397, 18.2 ], [ 4.92, -2.1304082904930968, 21.8 ], [ 6.15, -1.4202674593898572, 21.8 ], [ 3.69, 2.130422493309719, 18.2 ], [ 4.92, 2.8405633244129587, 18.2 ], [ 3.69, 0.000014202816622344017, 21.8 ], [ 4.92, 0.7101550339198619, 21.8 ], [ 2.46, 4.260844986619438, 18.2 ], [ 3.69, 4.970985817722678, 18.2 ], [ 2.46, 2.1304366961263415, 21.8 ], [ 3.69, 2.840577527229581, 21.8 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_35" ]
null
data/MD/1258/MD_1269556853789585447821258.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "12695568537895854478212583593338307695485884331832943570864119245149626595996159194389792920590814973521893216058441690789483565957016530292983523616311611", "id": "MD_1269556853789585447821258"}
PO_1075065235940024137851658
10750652359400241378516588331253215688956392746351501136442260749604911257302978421032295633390943097967042678743198105063619920686959242035442781363780393
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020264
null
null
null
null
null
null
null
null
null
null
null
CO_7086011084183821980980381
7086011084183821980980381423437205673688599700336160588818448579558356640321668138192178092556413690557622475166037036545734138488703067827000944309412816
6694836062833895921311500127095627888211610021688347687528759042012756175838581937176929709262707611016969350795492237416002030993052010099232609781120292
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.15 ], [ 1.23, 0.7101408311032397, 18.15 ], [ 0, -2.1304082904930968, 21.849999999999998 ], [ 1.23, -1.4202674593898572, 21.849999999999998 ], [ -1.23, 2.130422493309719, 18.15 ], [ 0, 2.8405633244129587, 18.15 ], [ -1.23, 0.000014202816622344017, 21.849999999999998 ], [ 0, 0.7101550339198619, 21.849999999999998 ], [ -2.46, 4.260844986619438, 18.15 ], [ -1.23, 4.970985817722678, 18.15 ], [ -2.46, 2.1304366961263415, 21.849999999999998 ], [ -1.23, 2.840577527229581, 21.849999999999998 ], [ 2.46, 0, 18.15 ], [ 3.69, 0.7101408311032397, 18.15 ], [ 2.46, -2.1304082904930968, 21.849999999999998 ], [ 3.69, -1.4202674593898572, 21.849999999999998 ], [ 1.23, 2.130422493309719, 18.15 ], [ 2.46, 2.8405633244129587, 18.15 ], [ 1.23, 0.000014202816622344017, 21.849999999999998 ], [ 2.46, 0.7101550339198619, 21.849999999999998 ], [ 0, 4.260844986619438, 18.15 ], [ 1.23, 4.970985817722678, 18.15 ], [ 0, 2.1304366961263415, 21.849999999999998 ], [ 1.23, 2.840577527229581, 21.849999999999998 ], [ 4.92, 0, 18.15 ], [ 6.15, 0.7101408311032397, 18.15 ], [ 4.92, -2.1304082904930968, 21.849999999999998 ], [ 6.15, -1.4202674593898572, 21.849999999999998 ], [ 3.69, 2.130422493309719, 18.15 ], [ 4.92, 2.8405633244129587, 18.15 ], [ 3.69, 0.000014202816622344017, 21.849999999999998 ], [ 4.92, 0.7101550339198619, 21.849999999999998 ], [ 2.46, 4.260844986619438, 18.15 ], [ 3.69, 4.970985817722678, 18.15 ], [ 2.46, 2.1304366961263415, 21.849999999999998 ], [ 3.69, 2.840577527229581, 21.849999999999998 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_36" ]
null
data/MD/5145/MD_7003680741290850108255145.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "7003680741290850108255145348970435184786118967450291252317704385053244345440963554782766592995828724291472962331141869013618734982258303161949201834609156", "id": "MD_7003680741290850108255145"}
PO_1158752999585690404692947
11587529995856904046929471731671422834393024148383849024282495396094819668725702262325787495561889405595806041561563012718569737108579891891570220341431439
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.0194
null
null
null
null
null
null
null
null
null
null
null
CO_2168506240810423150925497
2168506240810423150925497619025745947900430134219623596349436656718935947371865313429181357244288698826821225280394624823272571390560733548986402076422675
8576407644039804896374845547598329789238583965974476777354613884409918210648773724275843312374945968347520937138837658008068787091657663681260460408175112
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_37" ]
null
data/MD/0326/MD_9783939658405984911820326.json
null
10767685152392084108452542590897788596319489652152347476148031746637631764115368347014268910487678379423952330939584447645977308839431375811441579780995563
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "9783939658405984911820326693733256801529912851617157856367546784253634861266341207687867624864008023815147078701397208466038797613644903361623451729138768", "id": "MD_9783939658405984911820326"}
PO_1695116242234695654821474
1695116242234695654821474697695435372656017952631151314491225380787542282331850067590294428585625960840799018298032672172473339996678284580751919625223093
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018307
null
null
null
null
null
null
null
null
null
null
null
CO_1283899205846110949056554
12838992058461109490565548104750569549519607171860369200133159473265128847352256275195214798725603792522785586642970553533255551253358840479863098518585550
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_38" ]
null
data/MD/9295/MD_1090751782130701437059295.json
null
1988701834403831196857405624697530063005148463851292180181342516760903354139297235283111061770980545710869389955330852145307304598799674721230136988251663
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "10907517821307014370592959578885036265201891198185729192018021185370382470233155035679263152301533044411055624224998246151108029260031757283382924238623550", "id": "MD_1090751782130701437059295"}
PO_1325673975137250139316138
132567397513725013931613881181378499367814744621664196170461617892438777737331538747439531573171326818296062351430193329604997355747083507710279252701965
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.017163
null
null
null
null
null
null
null
null
null
null
null
CO_9876819146317183350595019
9876819146317183350595019905206499897963264981168411620606490501147857197463489805585084286451507650870306613033026161265144654371843307794188818384596619
8430598533119249384398634281235685043851913957917779687176712142478007469974512655169471107583008586611515938168889253184205387117491153238867300095376878
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_39" ]
null
data/MD/5223/MD_7310926526742688005825223.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "7310926526742688005825223044286682815308183662636933424800781321383885574615169950297607735438777234087672977943621581992812709733814039721713289736711250", "id": "MD_7310926526742688005825223"}
PO_7061446896252254389118172
7061446896252254389118172708396394622707088533027861606397042554028658450396711823725057777692580804554365981181982556541324331104997937772068722302032288
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.014827
null
null
null
null
null
null
null
null
null
null
null
CO_4298328865843010899895329
4298328865843010899895329216718857550130806873538274267651831530263927903467689813991963467707334831126247824713415753877121560830470931397112570279397098
8011832854018198568102905569345372994032010454351052496187608348822042789340517233928445363237964294826621520490467879806188542651986697512363988228122539
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_40" ]
null
data/MD/2504/MD_6650538139829573741022504.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "6650538139829573741022504373990142741971020332279633802456829272581617042235351448306237249331620362800181503173586914185957678822784287962386406701046592", "id": "MD_6650538139829573741022504"}
PO_9701878212144302865672837
9701878212144302865672837028397600702226051332044073945369528537547903953324547241686395159834677895093503663544610208996143957308076974398329851354152146
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.011564
null
null
null
null
null
null
null
null
null
null
null
CO_1293384727866887329465073
12933847278668873294650739076201915509309190470319178399040707552687250814941687856465576358069229141604699082992812516663054400386593102213627873229392232
8837894581808782560300494069868551919831202079237870730563844322593288681205703121771488775297646713879942745597308830697697617622779550602182692219955576
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_41" ]
null
data/MD/4566/MD_3174259275375724558914566.json
null
11367493627196530965820934365404832623798460392392292700860751960657098691062232271225131153028140369971458899268947546359390341551471991846329197316224085
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "3174259275375724558914566582899586046171054368197336136970001787168011058712968422141565945926191710382611531671450132856686708514344977761100074657964941", "id": "MD_3174259275375724558914566"}
PO_8707852711049969135605333
8707852711049969135605333061881808886292463772046868947953823851715097538100743292829564689432812719750333112056002767084834588867920734848228954291744163
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.007562
null
null
null
null
null
null
null
null
null
null
null
CO_1253059481545150719066455
12530594815451507190664550976076639769759709020459191580137911456646518315706363722993205906927179088633580207310058825487328007503570495395006327549415661
12879613610753626126475677990874323118248216882294710189090441907578264994111479342072636137799244368439671671523750056549068793026257419221338924007538543
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_42" ]
null
data/MD/7473/MD_3861175867434452667587473.json
null
8363601227301267078274731864423113276476001754356264427023145192688853500394044286395303347727618601661282480505103869007846724767626111059197041292510904
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "3861175867434452667587473427886523252885996737270529826876840067029700974742612649082665494988200536038667984917541653023423245726641283746620852906270139", "id": "MD_3861175867434452667587473"}
PO_8522498555698154365425687
8522498555698154365425687240579870627706986289947310059581984031804619471237964198154135993127116282743056072102717482145967067248351268187164239430255550
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.005138
null
null
null
null
null
null
null
null
null
null
null
CO_6853388208673884687221811
6853388208673884687221811146520742822828280758901660242859635892167930542040774883149564987399436259400996201519896950210111278474853513463262802961953982
2215897668182576807369842879267098122020819032908235794074442884845510523274718849501480110920794467581449647600734585119250009521069300566651156277036731
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_43" ]
null
data/MD/9774/MD_3006662374789516118099774.json
null
3097583355831388500889344106389974790446493995929346132465409117932589750599640589459245599852526792826796885507877067827669004874002978724104987378054909
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "3006662374789516118099774904159831366283644298865609225864847383557362124446845422463979403184286016512846070499438582472588252652983030693159887737763960", "id": "MD_3006662374789516118099774"}
PO_1194483373621536342238246
11944833736215363422382465843692113785017934383425781181088240719542238570111167964744346531136440587954420939792209697930023614596048004598456341926710355
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.003727
null
null
null
null
null
null
null
null
null
null
null
CO_8453110830232910720557733
8453110830232910720557733677026898166375212924530567852217552211015740063745400194507906026940004902379812342004523674425940821308843875390834587077548929
10654834113240144026108560849251366512500714058139327803142982261908843357110945691137831654972451655893392468427331186831046629648931057077003765356449791
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_44" ]
null
data/MD/1921/MD_2721198074813030557461921.json
null
10242843048946906314930517394547105560657975430151373620414788193950493801959896534593340003736718835665382500680295689408794505897666182291143795449931464
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "2721198074813030557461921895271180010285337373610146826192888683911573541591293447713367013176381343895591671899951993145504614700159285376834728342922935", "id": "MD_2721198074813030557461921"}
PO_1156797466652194749558066
11567974666521947495580663301205221132192920955417112654957950726771676892309595492636696897589410826625166194585196869758291033305606890842913119810996968
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002904
null
null
null
null
null
null
null
null
null
null
null
CO_8242195857313759878215174
8242195857313759878215174442763013358177029974991308215712650882484011435926065808462323961465093974091662679929993323836274211414398535211224076956583789
2754173106816751940566910079034702029791571837353278685991083725343940927859855294768608627556630337284894056541602854091920223276992524403994720523860183
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 16.75 ], [ 1.23, 0.7101408311032397, 16.75 ], [ 0, -2.1304082904930968, 23.25 ], [ 1.23, -1.4202674593898572, 23.25 ], [ -1.23, 2.130422493309719, 16.75 ], [ 0, 2.8405633244129587, 16.75 ], [ -1.23, 0.000014202816622344017, 23.25 ], [ 0, 0.7101550339198619, 23.25 ], [ -2.46, 4.260844986619438, 16.75 ], [ -1.23, 4.970985817722678, 16.75 ], [ -2.46, 2.1304366961263415, 23.25 ], [ -1.23, 2.840577527229581, 23.25 ], [ 2.46, 0, 16.75 ], [ 3.69, 0.7101408311032397, 16.75 ], [ 2.46, -2.1304082904930968, 23.25 ], [ 3.69, -1.4202674593898572, 23.25 ], [ 1.23, 2.130422493309719, 16.75 ], [ 2.46, 2.8405633244129587, 16.75 ], [ 1.23, 0.000014202816622344017, 23.25 ], [ 2.46, 0.7101550339198619, 23.25 ], [ 0, 4.260844986619438, 16.75 ], [ 1.23, 4.970985817722678, 16.75 ], [ 0, 2.1304366961263415, 23.25 ], [ 1.23, 2.840577527229581, 23.25 ], [ 4.92, 0, 16.75 ], [ 6.15, 0.7101408311032397, 16.75 ], [ 4.92, -2.1304082904930968, 23.25 ], [ 6.15, -1.4202674593898572, 23.25 ], [ 3.69, 2.130422493309719, 16.75 ], [ 4.92, 2.8405633244129587, 16.75 ], [ 3.69, 0.000014202816622344017, 23.25 ], [ 4.92, 0.7101550339198619, 23.25 ], [ 2.46, 4.260844986619438, 16.75 ], [ 3.69, 4.970985817722678, 16.75 ], [ 2.46, 2.1304366961263415, 23.25 ], [ 3.69, 2.840577527229581, 23.25 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_45" ]
null
data/MD/2179/MD_2366624866164553104082179.json
null
4782144138788276227227528526867036551258690599938012252380982409210667746561983117265997716114025496502723499543893569756021288608412161710183790462548892
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "2366624866164553104082179083036509892206142693345604778167154812209391292149864282427263563246803818977088160565550890911692528496238748593135931831475064", "id": "MD_2366624866164553104082179"}
PO_1269975396564981562056027
12699753965649815620560276164134733861713306815120977516267055428346562676839759482863219852830965644005403531289465929496087349174462159399592617770814541
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002431
null
null
null
null
null
null
null
null
null
null
null
CO_1142442994718703522201616
11424429947187035222016163379748566347848014229740962163048958162792418574783029229305870966111380236763688204980463696978749238083434851413075694027890005
7602331220360550902258403221020051930283469208447103187215564168891283784519589460625733583473564618152243843540777897748822710134412524814091598315374967
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 16.5 ], [ 1.23, 0.7101408311032397, 16.5 ], [ 0, -2.1304082904930968, 23.5 ], [ 1.23, -1.4202674593898572, 23.5 ], [ -1.23, 2.130422493309719, 16.5 ], [ 0, 2.8405633244129587, 16.5 ], [ -1.23, 0.000014202816622344017, 23.5 ], [ 0, 0.7101550339198619, 23.5 ], [ -2.46, 4.260844986619438, 16.5 ], [ -1.23, 4.970985817722678, 16.5 ], [ -2.46, 2.1304366961263415, 23.5 ], [ -1.23, 2.840577527229581, 23.5 ], [ 2.46, 0, 16.5 ], [ 3.69, 0.7101408311032397, 16.5 ], [ 2.46, -2.1304082904930968, 23.5 ], [ 3.69, -1.4202674593898572, 23.5 ], [ 1.23, 2.130422493309719, 16.5 ], [ 2.46, 2.8405633244129587, 16.5 ], [ 1.23, 0.000014202816622344017, 23.5 ], [ 2.46, 0.7101550339198619, 23.5 ], [ 0, 4.260844986619438, 16.5 ], [ 1.23, 4.970985817722678, 16.5 ], [ 0, 2.1304366961263415, 23.5 ], [ 1.23, 2.840577527229581, 23.5 ], [ 4.92, 0, 16.5 ], [ 6.15, 0.7101408311032397, 16.5 ], [ 4.92, -2.1304082904930968, 23.5 ], [ 6.15, -1.4202674593898572, 23.5 ], [ 3.69, 2.130422493309719, 16.5 ], [ 4.92, 2.8405633244129587, 16.5 ], [ 3.69, 0.000014202816622344017, 23.5 ], [ 4.92, 0.7101550339198619, 23.5 ], [ 2.46, 4.260844986619438, 16.5 ], [ 3.69, 4.970985817722678, 16.5 ], [ 2.46, 2.1304366961263415, 23.5 ], [ 3.69, 2.840577527229581, 23.5 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_46" ]
null
data/MD/3701/MD_9946204602891267783223701.json
null
1228547815573849362783322254226735415000192823640038409657239718487837058746935132348215507903685387798161213649012866255641790442544193305950122493138806
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 7.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "994620460289126778322370195289318367702696053769164856831080069412315432853105184790845779953626655900454821276168445324870945658475740622515130015124372", "id": "MD_9946204602891267783223701"}
PO_4801052689623967036561682
4801052689623967036561682059917926960144222486962610709096257021329962057679428227373774202150250106364739159198692214601859146055380127248861169567102060
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002007
null
null
null
null
null
null
null
null
null
null
null
CO_9896772502199102812142257
9896772502199102812142257919475418102480402480105518883191556413715006716124088090588969783052832211660773184500623521820897532506871339092160225218875332
632718938063778337722100445157423147542990667454037494662763192533047304111791127092754982038625677110332528567529786209371340794037573083996423322501674
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 16 ], [ 1.23, 0.7101408311032397, 16 ], [ 0, -2.1304082904930968, 24 ], [ 1.23, -1.4202674593898572, 24 ], [ -1.23, 2.130422493309719, 16 ], [ 0, 2.8405633244129587, 16 ], [ -1.23, 0.000014202816622344017, 24 ], [ 0, 0.7101550339198619, 24 ], [ -2.46, 4.260844986619438, 16 ], [ -1.23, 4.970985817722678, 16 ], [ -2.46, 2.1304366961263415, 24 ], [ -1.23, 2.840577527229581, 24 ], [ 2.46, 0, 16 ], [ 3.69, 0.7101408311032397, 16 ], [ 2.46, -2.1304082904930968, 24 ], [ 3.69, -1.4202674593898572, 24 ], [ 1.23, 2.130422493309719, 16 ], [ 2.46, 2.8405633244129587, 16 ], [ 1.23, 0.000014202816622344017, 24 ], [ 2.46, 0.7101550339198619, 24 ], [ 0, 4.260844986619438, 16 ], [ 1.23, 4.970985817722678, 16 ], [ 0, 2.1304366961263415, 24 ], [ 1.23, 2.840577527229581, 24 ], [ 4.92, 0, 16 ], [ 6.15, 0.7101408311032397, 16 ], [ 4.92, -2.1304082904930968, 24 ], [ 6.15, -1.4202674593898572, 24 ], [ 3.69, 2.130422493309719, 16 ], [ 4.92, 2.8405633244129587, 16 ], [ 3.69, 0.000014202816622344017, 24 ], [ 4.92, 0.7101550339198619, 24 ], [ 2.46, 4.260844986619438, 16 ], [ 3.69, 4.970985817722678, 16 ], [ 2.46, 2.1304366961263415, 24 ], [ 3.69, 2.840577527229581, 24 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_47" ]
null
data/MD/2640/MD_8547750756788868324852640.json
null
3345021548521699091166698174246355917140822076054438159621506327157108549608828898232185708100872569682917832221213847446553468835839690171522240972416731
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 8.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "8547750756788868324852640381675129058018173099003124379218552451202318297233022175040018063154988144651837798886186735071720048775925176589040803029796050", "id": "MD_8547750756788868324852640"}
PO_1147812975916650982320827
11478129759166509823208279479991998457234372347960251099644746463216879703347489500660284732581261261834600959839374425522167484334348899646106194977691710
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001858
null
null
null
null
null
null
null
null
null
null
null
CO_1274033515729124401483094
12740335157291244014830947438346980976228173582662642679952760461881331728470881256319405174531130448451367094706261913952274667944208891859544241916109136
5077261389295154975040573481822889864202057690008574154774828393842718007189231287584809079860988632212279848494795954703835972852070798272850873945924116
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_48" ]
null
data/MD/0163/MD_1263668247738235829390163.json
null
8582371304915427350886369044724087841794508964302384920365576395278248036394817686427918451117522485754953266603443039422172609767747201762184501701406583
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 9.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "12636682477382358293901637544941622047205410010298125464038216566650532335712583552996396210668051025703487187894311750571882675095199719533288553401350148", "id": "MD_1263668247738235829390163"}
PO_7942634606467570269515178
7942634606467570269515178092881444859372010290076371841083106718800121005503821444206414755886194301894603521501063581882653154998764658557966357900302573
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001763
null
null
null
null
null
null
null
null
null
null
null
CO_7337451588005083303083321
733745158800508330308332132620255979208946194679337952768346528406044758109175304220440470353749523348278097659504816992881838424871574731416245729876839
2307852658676332013870056975128978168621033582477904219936091394999070326110037854308953625966954435188765819627831389723613018229606209467310577305155494
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_49" ]
null
data/MD/1929/MD_7279077172003519998511929.json
null
1721091254653094805548786010940274007416063917146035642765532043054409171097228243540655204669504738237662762096487830880396918665568447711145768094749438
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 11.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.16667, "hash": "7279077172003519998511929591895648873471514229461098093688394830384459544288474023782984498613711924969357549762034326611936360000366776127400439661140687", "id": "MD_7279077172003519998511929"}
PO_2595451779158272867532289
2595451779158272867532289720090934217796004489979228867667245050965116243550438604298516988511568291332152700784811420230505543806377275967764131177718159
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.957823
null
null
null
null
null
null
null
null
null
null
null
CO_1272746111022285430253568
12727461110222854302535681903736272156063038363763410451567016788323212024759266475126477418984296550611829741258156097668299211469288174545853025267759647
9765741436386280942203990846085046987681880004003589245976434125051957628170872907794576924521103111198695179066381546454168548985877551658413608195424934
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_50" ]
null
data/MD/8381/MD_6438734691275487249818381.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6438734691275487249818381219541254124061724613400665690191233264424062261762088471193060820704359394421520117307076177046391573888260901328650430694393951", "id": "MD_6438734691275487249818381"}
PO_1187611262510319949499505
11876112625103199494995057543979936217805380242483550331310630688665982979183172261328731016854469534099071447806164275956865236835258344153735480406908863
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.979797
null
null
null
null
null
null
null
null
null
null
null
CO_1175262318046472710755638
11752623180464727107556385677863666400356186024898210471940938557579082437387146494401815231067801660347576160430792732223156764290954158533861166465566280
2228581822443461805277753746728877989006340516575270420609650119733309183549702267414233152911935980880239531278156870628355643757767686675964312484958624
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_51" ]
null
data/MD/6628/MD_1891562359328223102146628.json
null
6591977320272590542117389318276249664867443551311482801419766292389970035206178263561067160426808958782004660581250360110286937278799896694260843664349825
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "1891562359328223102146628508891512377496181875740893217524807354647678442992394894313599441086695966729645196710912093228227839928097668805810941997195463", "id": "MD_1891562359328223102146628"}
PO_6099792235188904044545430
6099792235188904044545430363297399619647018543183367368462294716826149443254319527203360867236477469937025104997147627875004794715623776114019321708445812
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.995368
null
null
null
null
null
null
null
null
null
null
null
CO_2588018694855759086804591
2588018694855759086804591925652857930890614972779790917428261807937962631849796912141417594035591121319965173450385172433458865977019195096180967625406952
9264976358313413489944336302178970701367149407445190017982368762820363267370045461801320120087191874088289324224067100450189559843240573579024369772464664
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_52" ]
null
data/MD/7577/MD_6624780384099192490147577.json
null
1662485192217497359851593011156053558416218138828112833765782739069778923239824012281111728341557130753876658274346470479651413299634210471527138843791358
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6624780384099192490147577846942884288687296293486921984056924370418225917410361104733163087653282693056535957602177060565769869237165803613352207155390170", "id": "MD_6624780384099192490147577"}
PO_6769542761933863359029863
6769542761933863359029863801226668072544934862147849616034973421328759769106542154402309010089823435852101270296708765677071202042737900768160226422856562
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.006164
null
null
null
null
null
null
null
null
null
null
null
CO_6359169939112110386020876
6359169939112110386020876392289572737518186216745965407048416152394461086598496716905396320539657739929242529933148945298728001432680126701469867125014823
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_53" ]
null
data/MD/7824/MD_4247199423598863677047824.json
null
809739244860550223368850839207067245127655025991621537811308765150574836812580529172636526559889430085248085073064666009210167711356238058675815166300079
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "4247199423598863677047824875101082982314853209291858372817193237873537952847275904190578931972342388328562338358378703084978513339203245062839756153966224", "id": "MD_4247199423598863677047824"}
PO_1050567645172788029050016
1050567645172788029050016188429006951322311725603024064264899668138242980240211328013477360085648171215310774796945133158728462794322745887046432319411263
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.013415
null
null
null
null
null
null
null
null
null
null
null
CO_7614398740640852042026651
7614398740640852042026651257997593095911158278860120631341029601241763945790867536900522607461689315547248580192599525247092174678587700139771033891499087
9247860150844977274667194946961348322716727454445186431545902215256150335907626115049059152855670833860086496769332428141774158846824654826833555142752586
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_54" ]
null
data/MD/8588/MD_1112011819847930036058588.json
null
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null
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PO_9171128120648506195284890
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018086
null
null
null
null
null
null
null
null
null
null
null
CO_9839863008894855992486747
9839863008894855992486747192624824780289425824557886030514081114154442667831872186225967127596624767115547875758253098510080373644314373585790871776879607
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_55" ]
null
data/MD/8534/MD_6149360329548858401148534.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.1, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6149360329548858401148534276304761493292169171402258425078471618045653790929123814350005959861280376559769041140627972516397478089076188959170598569246971", "id": "MD_6149360329548858401148534"}
PO_5079428516946356728335162
5079428516946356728335162069822677025825072704634831594093145549198489927706390075399111343562478180581477425128072141943853019448585944968629503191005550
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.020892
null
null
null
null
null
null
null
null
null
null
null
CO_1366042701329751172575605
1366042701329751172575605478880273422599303856992095243360310601651200289360629449298137008820610588438746490584526834632098242689508126473207132321364681
2576086004843926116770686763231856092361520245737813483484657034965507499605767836048825194462321101815945256257720719523551832618901954787183968913988086
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.4 ], [ 1.23, 0.7101408311032397, 18.4 ], [ 0, -1.4202958650231012, 21.599999999999998 ], [ 1.23, -0.7101550339198616, 21.599999999999998 ], [ -1.23, 2.130422493309719, 18.4 ], [ 0, 2.8405633244129587, 18.4 ], [ -1.23, 0.7101266282866179, 21.599999999999998 ], [ 0, 1.4202674593898577, 21.599999999999998 ], [ -2.46, 4.260844986619438, 18.4 ], [ -1.23, 4.970985817722678, 18.4 ], [ -2.46, 2.8405491215963368, 21.599999999999998 ], [ -1.23, 3.5506899526995768, 21.599999999999998 ], [ 2.46, 0, 18.4 ], [ 3.69, 0.7101408311032397, 18.4 ], [ 2.46, -1.4202958650231012, 21.599999999999998 ], [ 3.69, -0.7101550339198616, 21.599999999999998 ], [ 1.23, 2.130422493309719, 18.4 ], [ 2.46, 2.8405633244129587, 18.4 ], [ 1.23, 0.7101266282866179, 21.599999999999998 ], [ 2.46, 1.4202674593898577, 21.599999999999998 ], [ 0, 4.260844986619438, 18.4 ], [ 1.23, 4.970985817722678, 18.4 ], [ 0, 2.8405491215963368, 21.599999999999998 ], [ 1.23, 3.5506899526995768, 21.599999999999998 ], [ 4.92, 0, 18.4 ], [ 6.15, 0.7101408311032397, 18.4 ], [ 4.92, -1.4202958650231012, 21.599999999999998 ], [ 6.15, -0.7101550339198616, 21.599999999999998 ], [ 3.69, 2.130422493309719, 18.4 ], [ 4.92, 2.8405633244129587, 18.4 ], [ 3.69, 0.7101266282866179, 21.599999999999998 ], [ 4.92, 1.4202674593898577, 21.599999999999998 ], [ 2.46, 4.260844986619438, 18.4 ], [ 3.69, 4.970985817722678, 18.4 ], [ 2.46, 2.8405491215963368, 21.599999999999998 ], [ 3.69, 3.5506899526995768, 21.599999999999998 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_56" ]
null
data/MD/9735/MD_1261047545776911067379735.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "12610475457769110673797352666500258299890667329396431640327900879607217327431444212431192196616665342828896757420136555584555872013286227986438650512419169", "id": "MD_1261047545776911067379735"}
PO_9863605750292568822632918
9863605750292568822632918067150480420999010051818400206276198556159898951203362495631431439236059396134557150030816708378742845609888418431268902013902722
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.022351
null
null
null
null
null
null
null
null
null
null
null
CO_9403717508709340925908992
9403717508709340925908992392514776821079917886447790299264031364835154598792809861485189419512638119093994528424139374455610470337162316513079912509044904
7976244825386493976532907539909174706722975645014206193471027002663038008192107000962810866603523886011493810304194590274315300314266318195615918494631561
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_57" ]
null
data/MD/7867/MD_4089070816143337141467867.json
null
10771672907968887548068886288517430037394644547615124496497531317914814176961060424396769436191492143492087847061393296635111794714399238660577241133914619
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.3, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "4089070816143337141467867874937476581389303596774735922794971500528741710191716335225404481896696928656266576716751268616119231815059753962702196461762083", "id": "MD_4089070816143337141467867"}
PO_5931462578752026151518354
5931462578752026151518354221661264503499760158922722560908491511043098141323063631067431839535736364019998671372413755658702114789631100632517608777031990
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.022852
null
null
null
null
null
null
null
null
null
null
null
CO_1204806390260123801796108
12048063902601238017961086827580120976771989727932073781891297434698403907654498075119047650820513053217714389783238835524859163193368114449965541079825348
6396151352879152102054670117205234108517658666373084192254326359295031478886663359885115152545391908039456125939297430273983416699096511996540516201201862
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.3 ], [ 1.23, 0.7101408311032397, 18.3 ], [ 0, -1.4202958650231012, 21.7 ], [ 1.23, -0.7101550339198616, 21.7 ], [ -1.23, 2.130422493309719, 18.3 ], [ 0, 2.8405633244129587, 18.3 ], [ -1.23, 0.7101266282866179, 21.7 ], [ 0, 1.4202674593898577, 21.7 ], [ -2.46, 4.260844986619438, 18.3 ], [ -1.23, 4.970985817722678, 18.3 ], [ -2.46, 2.8405491215963368, 21.7 ], [ -1.23, 3.5506899526995768, 21.7 ], [ 2.46, 0, 18.3 ], [ 3.69, 0.7101408311032397, 18.3 ], [ 2.46, -1.4202958650231012, 21.7 ], [ 3.69, -0.7101550339198616, 21.7 ], [ 1.23, 2.130422493309719, 18.3 ], [ 2.46, 2.8405633244129587, 18.3 ], [ 1.23, 0.7101266282866179, 21.7 ], [ 2.46, 1.4202674593898577, 21.7 ], [ 0, 4.260844986619438, 18.3 ], [ 1.23, 4.970985817722678, 18.3 ], [ 0, 2.8405491215963368, 21.7 ], [ 1.23, 3.5506899526995768, 21.7 ], [ 4.92, 0, 18.3 ], [ 6.15, 0.7101408311032397, 18.3 ], [ 4.92, -1.4202958650231012, 21.7 ], [ 6.15, -0.7101550339198616, 21.7 ], [ 3.69, 2.130422493309719, 18.3 ], [ 4.92, 2.8405633244129587, 18.3 ], [ 3.69, 0.7101266282866179, 21.7 ], [ 4.92, 1.4202674593898577, 21.7 ], [ 2.46, 4.260844986619438, 18.3 ], [ 3.69, 4.970985817722678, 18.3 ], [ 2.46, 2.8405491215963368, 21.7 ], [ 3.69, 3.5506899526995768, 21.7 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_58" ]
null
data/MD/8955/MD_5304499408476929086118955.json
null
8035952255906130071574571678515170246531020179514495834994680104031107178848514651499618697974137887682097221438601745077047272016496241183897910920865532
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.4, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "5304499408476929086118955490626149844597016358021095214787816257919043433320970968253941446109840063211746193999991142218466821132674204123409901502963106", "id": "MD_5304499408476929086118955"}
PO_1012656856409503246325552
1012656856409503246325552677788807028559915041729899812186302443153919088997730933452230792197891269691831449369943421160962007571799030628531086855783638
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.02268
null
null
null
null
null
null
null
null
null
null
null
CO_2576162732238024342846033
2576162732238024342846033873567541511348171838573997248537242807804150611389663969807957363068979274184037165233063040616728238027051059195218644686775857
7267010279913111306591979009253961280909654705341493732405466788617584794753147675397403186767927683137742539217039739417213027259151103940429457456961161
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.25 ], [ 1.23, 0.7101408311032397, 18.25 ], [ 0, -1.4202958650231012, 21.75 ], [ 1.23, -0.7101550339198616, 21.75 ], [ -1.23, 2.130422493309719, 18.25 ], [ 0, 2.8405633244129587, 18.25 ], [ -1.23, 0.7101266282866179, 21.75 ], [ 0, 1.4202674593898577, 21.75 ], [ -2.46, 4.260844986619438, 18.25 ], [ -1.23, 4.970985817722678, 18.25 ], [ -2.46, 2.8405491215963368, 21.75 ], [ -1.23, 3.5506899526995768, 21.75 ], [ 2.46, 0, 18.25 ], [ 3.69, 0.7101408311032397, 18.25 ], [ 2.46, -1.4202958650231012, 21.75 ], [ 3.69, -0.7101550339198616, 21.75 ], [ 1.23, 2.130422493309719, 18.25 ], [ 2.46, 2.8405633244129587, 18.25 ], [ 1.23, 0.7101266282866179, 21.75 ], [ 2.46, 1.4202674593898577, 21.75 ], [ 0, 4.260844986619438, 18.25 ], [ 1.23, 4.970985817722678, 18.25 ], [ 0, 2.8405491215963368, 21.75 ], [ 1.23, 3.5506899526995768, 21.75 ], [ 4.92, 0, 18.25 ], [ 6.15, 0.7101408311032397, 18.25 ], [ 4.92, -1.4202958650231012, 21.75 ], [ 6.15, -0.7101550339198616, 21.75 ], [ 3.69, 2.130422493309719, 18.25 ], [ 4.92, 2.8405633244129587, 18.25 ], [ 3.69, 0.7101266282866179, 21.75 ], [ 4.92, 1.4202674593898577, 21.75 ], [ 2.46, 4.260844986619438, 18.25 ], [ 3.69, 4.970985817722678, 18.25 ], [ 2.46, 2.8405491215963368, 21.75 ], [ 3.69, 3.5506899526995768, 21.75 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_59" ]
null
data/MD/9043/MD_1316807004960443987819043.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "13168070049604439878190433461003817747478698240645656738729481457162083786698565441002307537589939959575338262010328882280368560925610696641308555774194799", "id": "MD_1316807004960443987819043"}
PO_5744123886444141343974626
5744123886444141343974626233808075467403700488561998750389808074586716603210654469822540111595837541532809396188890396956460510609947018889020712596599210
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.022049
null
null
null
null
null
null
null
null
null
null
null
CO_4929195501120976016186941
4929195501120976016186941139843763276692560848788772709158809042092627368200556288447212112228675864717547492831715333126102968081200049808797616349140061
2267453821401011497279979312450019064352017901575722504596673208317297556002528201980888717439686864829226093513316972130873260773970672726365526699552270
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_60" ]
null
data/MD/7143/MD_1274104423428779887447143.json
null
8393743938591636439090403004427567864193311365199478572424925021209898721017580376081663185518663960917314416310913816189827246711994925064037520630911968
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "12741044234287798874471438886690033340421523870356421302096512207356102582936427222863183174946555008685950597664763083043890281602720894095209993144299150", "id": "MD_1274104423428779887447143"}
PO_1463515674756424095403188
1463515674756424095403188054648903723542270921286063893074271974146659657409433845329885151543074992006439666447342657414857120619584763533171440291792955
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.021114
null
null
null
null
null
null
null
null
null
null
null
CO_1563754812048420929537610
1563754812048420929537610449481207313614964367815806238340723998259807788320159799696307322613250840240717995503557968118721808190689845774509932621105036
13335984329245897526488022429856509815461776988125952492348538364093733652829941056902846425668339702173352707578118994031189797655868226648303237876934391
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.15 ], [ 1.23, 0.7101408311032397, 18.15 ], [ 0, -1.4202958650231012, 21.849999999999998 ], [ 1.23, -0.7101550339198616, 21.849999999999998 ], [ -1.23, 2.130422493309719, 18.15 ], [ 0, 2.8405633244129587, 18.15 ], [ -1.23, 0.7101266282866179, 21.849999999999998 ], [ 0, 1.4202674593898577, 21.849999999999998 ], [ -2.46, 4.260844986619438, 18.15 ], [ -1.23, 4.970985817722678, 18.15 ], [ -2.46, 2.8405491215963368, 21.849999999999998 ], [ -1.23, 3.5506899526995768, 21.849999999999998 ], [ 2.46, 0, 18.15 ], [ 3.69, 0.7101408311032397, 18.15 ], [ 2.46, -1.4202958650231012, 21.849999999999998 ], [ 3.69, -0.7101550339198616, 21.849999999999998 ], [ 1.23, 2.130422493309719, 18.15 ], [ 2.46, 2.8405633244129587, 18.15 ], [ 1.23, 0.7101266282866179, 21.849999999999998 ], [ 2.46, 1.4202674593898577, 21.849999999999998 ], [ 0, 4.260844986619438, 18.15 ], [ 1.23, 4.970985817722678, 18.15 ], [ 0, 2.8405491215963368, 21.849999999999998 ], [ 1.23, 3.5506899526995768, 21.849999999999998 ], [ 4.92, 0, 18.15 ], [ 6.15, 0.7101408311032397, 18.15 ], [ 4.92, -1.4202958650231012, 21.849999999999998 ], [ 6.15, -0.7101550339198616, 21.849999999999998 ], [ 3.69, 2.130422493309719, 18.15 ], [ 4.92, 2.8405633244129587, 18.15 ], [ 3.69, 0.7101266282866179, 21.849999999999998 ], [ 4.92, 1.4202674593898577, 21.849999999999998 ], [ 2.46, 4.260844986619438, 18.15 ], [ 3.69, 4.970985817722678, 18.15 ], [ 2.46, 2.8405491215963368, 21.849999999999998 ], [ 3.69, 3.5506899526995768, 21.849999999999998 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_61" ]
null
data/MD/1458/MD_1102235734067717350471458.json
null
5536036585280961173366310210899525174364841041061423891416787119098146161026654855831233315178294101570618722341555781996904628069282061874029362598887725
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "11022357340677173504714584150833769389651059885790790847789183423276747929397127287788422715480190788788585732399063079596010623242324855572296138124107143", "id": "MD_1102235734067717350471458"}
PO_1444612312870684878867935
1444612312870684878867935650495419227142546357305406124066489249777624044641583440282221620197420634821742524641381742948241319196785753717923059288950496
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.019998
null
null
null
null
null
null
null
null
null
null
null
CO_2804213500606797374717019
2804213500606797374717019057671331399889742398042305097970069960791925236972145370405253281344265562313679396230119402941350949708568584003963062686150681
10060781565820224317028523499659430080175987380718195999572870651685744319769086926153371776203282241625044569783164178775788630696441152524213374551513378
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.1 ], [ 1.23, 0.7101408311032397, 18.1 ], [ 0, -1.4202958650231012, 21.900000000000002 ], [ 1.23, -0.7101550339198616, 21.900000000000002 ], [ -1.23, 2.130422493309719, 18.1 ], [ 0, 2.8405633244129587, 18.1 ], [ -1.23, 0.7101266282866179, 21.900000000000002 ], [ 0, 1.4202674593898577, 21.900000000000002 ], [ -2.46, 4.260844986619438, 18.1 ], [ -1.23, 4.970985817722678, 18.1 ], [ -2.46, 2.8405491215963368, 21.900000000000002 ], [ -1.23, 3.5506899526995768, 21.900000000000002 ], [ 2.46, 0, 18.1 ], [ 3.69, 0.7101408311032397, 18.1 ], [ 2.46, -1.4202958650231012, 21.900000000000002 ], [ 3.69, -0.7101550339198616, 21.900000000000002 ], [ 1.23, 2.130422493309719, 18.1 ], [ 2.46, 2.8405633244129587, 18.1 ], [ 1.23, 0.7101266282866179, 21.900000000000002 ], [ 2.46, 1.4202674593898577, 21.900000000000002 ], [ 0, 4.260844986619438, 18.1 ], [ 1.23, 4.970985817722678, 18.1 ], [ 0, 2.8405491215963368, 21.900000000000002 ], [ 1.23, 3.5506899526995768, 21.900000000000002 ], [ 4.92, 0, 18.1 ], [ 6.15, 0.7101408311032397, 18.1 ], [ 4.92, -1.4202958650231012, 21.900000000000002 ], [ 6.15, -0.7101550339198616, 21.900000000000002 ], [ 3.69, 2.130422493309719, 18.1 ], [ 4.92, 2.8405633244129587, 18.1 ], [ 3.69, 0.7101266282866179, 21.900000000000002 ], [ 4.92, 1.4202674593898577, 21.900000000000002 ], [ 2.46, 4.260844986619438, 18.1 ], [ 3.69, 4.970985817722678, 18.1 ], [ 2.46, 2.8405491215963368, 21.900000000000002 ], [ 3.69, 3.5506899526995768, 21.900000000000002 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_62" ]
null
data/MD/5234/MD_3990873542784619557285234.json
null
3427551944589928166208731462500613157175261246319876210881937955533582620897887487288292329776220721549455195464114932065939167088777917439601112046534850
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "3990873542784619557285234878472115031148383115586640873793430655158413050326871865992097253081593366866034170003713105193037065058803477849861408711796633", "id": "MD_3990873542784619557285234"}
PO_4976128622532259216330911
4976128622532259216330911894396273904091176121123790220993107225559912288339745047405682445245850284873278214434911164516813345180510271239989495617520779
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018713
null
null
null
null
null
null
null
null
null
null
null
CO_3046553056126451975466988
3046553056126451975466988694861620011826969293168538296022799636247568016849748890850544795152708747710550325712542919948108492729084693452166146914298765
3105532253912479815745908575458359582658880048309142336354097974463322996616236103029937127424842490609951208683156756439050815277142965560053180388503795
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_63" ]
null
data/MD/0525/MD_6041749581592267903880525.json
null
854512447667513270804123916927230049805301089178341805242404528113319628368026335906483470658412657057228206592276822298816229719061334052282484743139699
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6041749581592267903880525696740460847375397596691179410731625310679728477367298318417601067638103647918716258622330135834567462200384190685811968099206336", "id": "MD_6041749581592267903880525"}
PO_4010306916648330533068458
4010306916648330533068458659147057614156559360730833236512255937395161259851665233793963726372025788998894955100549587419009940710879675461699434859192613
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.017483
null
null
null
null
null
null
null
null
null
null
null
CO_6755017106061962160075430
6755017106061962160075430144838556492642699387544728207670092081485091063801451604755269089465902704001339757951093249310814182125492277179800903590727891
1402375612893118320627548908484550484134928953582808363800529265855919421912949867015477363881947086246703709447082904171353721589231588352103127265414866
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18 ], [ 1.23, 0.7101408311032397, 18 ], [ 0, -1.4202958650231012, 22 ], [ 1.23, -0.7101550339198616, 22 ], [ -1.23, 2.130422493309719, 18 ], [ 0, 2.8405633244129587, 18 ], [ -1.23, 0.7101266282866179, 22 ], [ 0, 1.4202674593898577, 22 ], [ -2.46, 4.260844986619438, 18 ], [ -1.23, 4.970985817722678, 18 ], [ -2.46, 2.8405491215963368, 22 ], [ -1.23, 3.5506899526995768, 22 ], [ 2.46, 0, 18 ], [ 3.69, 0.7101408311032397, 18 ], [ 2.46, -1.4202958650231012, 22 ], [ 3.69, -0.7101550339198616, 22 ], [ 1.23, 2.130422493309719, 18 ], [ 2.46, 2.8405633244129587, 18 ], [ 1.23, 0.7101266282866179, 22 ], [ 2.46, 1.4202674593898577, 22 ], [ 0, 4.260844986619438, 18 ], [ 1.23, 4.970985817722678, 18 ], [ 0, 2.8405491215963368, 22 ], [ 1.23, 3.5506899526995768, 22 ], [ 4.92, 0, 18 ], [ 6.15, 0.7101408311032397, 18 ], [ 4.92, -1.4202958650231012, 22 ], [ 6.15, -0.7101550339198616, 22 ], [ 3.69, 2.130422493309719, 18 ], [ 4.92, 2.8405633244129587, 18 ], [ 3.69, 0.7101266282866179, 22 ], [ 4.92, 1.4202674593898577, 22 ], [ 2.46, 4.260844986619438, 18 ], [ 3.69, 4.970985817722678, 18 ], [ 2.46, 2.8405491215963368, 22 ], [ 3.69, 3.5506899526995768, 22 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_64" ]
null
data/MD/3144/MD_1046450158123947829813144.json
null
5463270498212117204609581649807304760175649090704647888995066699375216421230868478448522712578735639875802756502189261624125367190940693760393770708450066
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "10464501581239478298131449225055481967277198112684649474480628719117241483964530714575416740638057108343310112699348580648397162576439838321185818301940277", "id": "MD_1046450158123947829813144"}
PO_1246094131958031869411846
12460941319580318694118467618856782261536852898384968495811370899711377244461490298867398412250929660146708619771611344321031027805184292940754123322012229
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.014965
null
null
null
null
null
null
null
null
null
null
null
CO_1191673068808389835603226
11916730688083898356032268887761913902380102770873822341990587050667857181199151473022968140142697929335291934734774239703500357302173739573516021895812508
10102767781389643329780530415029564220055792673131596286119409793502679901132080858339685635417071018131553065939080132538921085569574531078394368062764264
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 17.9 ], [ 1.23, 0.7101408311032397, 17.9 ], [ 0, -1.4202958650231012, 22.099999999999998 ], [ 1.23, -0.7101550339198616, 22.099999999999998 ], [ -1.23, 2.130422493309719, 17.9 ], [ 0, 2.8405633244129587, 17.9 ], [ -1.23, 0.7101266282866179, 22.099999999999998 ], [ 0, 1.4202674593898577, 22.099999999999998 ], [ -2.46, 4.260844986619438, 17.9 ], [ -1.23, 4.970985817722678, 17.9 ], [ -2.46, 2.8405491215963368, 22.099999999999998 ], [ -1.23, 3.5506899526995768, 22.099999999999998 ], [ 2.46, 0, 17.9 ], [ 3.69, 0.7101408311032397, 17.9 ], [ 2.46, -1.4202958650231012, 22.099999999999998 ], [ 3.69, -0.7101550339198616, 22.099999999999998 ], [ 1.23, 2.130422493309719, 17.9 ], [ 2.46, 2.8405633244129587, 17.9 ], [ 1.23, 0.7101266282866179, 22.099999999999998 ], [ 2.46, 1.4202674593898577, 22.099999999999998 ], [ 0, 4.260844986619438, 17.9 ], [ 1.23, 4.970985817722678, 17.9 ], [ 0, 2.8405491215963368, 22.099999999999998 ], [ 1.23, 3.5506899526995768, 22.099999999999998 ], [ 4.92, 0, 17.9 ], [ 6.15, 0.7101408311032397, 17.9 ], [ 4.92, -1.4202958650231012, 22.099999999999998 ], [ 6.15, -0.7101550339198616, 22.099999999999998 ], [ 3.69, 2.130422493309719, 17.9 ], [ 4.92, 2.8405633244129587, 17.9 ], [ 3.69, 0.7101266282866179, 22.099999999999998 ], [ 4.92, 1.4202674593898577, 22.099999999999998 ], [ 2.46, 4.260844986619438, 17.9 ], [ 3.69, 4.970985817722678, 17.9 ], [ 2.46, 2.8405491215963368, 22.099999999999998 ], [ 3.69, 3.5506899526995768, 22.099999999999998 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_65" ]
null
data/MD/6344/MD_1032689116729151247846344.json
null
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null
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PO_6335061294581994712798668
6335061294581994712798668574325390087398965985861864254995208524387387813001163050354018189273804980036388934462426514088278216779885676593302799905889300
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.011609
null
null
null
null
null
null
null
null
null
null
null
CO_3756788288818775047399959
3756788288818775047399959800949201893824320910587231405476344095427831505517237615527753611198051061463101819851708746459243107098268169076905865160413499
472224332880424140125324956279271790010640660178649858705933046524860775180051769054354123277203983777018751365360219878385570233431684396148304097520244
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_66" ]
null
data/MD/8476/MD_6627734736889132028888476.json
null
8406451502737806872515423450746722668933171808146212284511107162150157611936079638193856117924767220852147521882135065572916608645118907889544450972954190
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6627734736889132028888476425458726484796657454354603553629675956876824906717546326094734156672923642193750816503194483114365123158724454398710094046555791", "id": "MD_6627734736889132028888476"}
PO_1068364983174076765556332
1068364983174076765556332896510966080470851613353010308797330168754307510457546583957914387651101928914913336192652135621673502413659217049763186470334405
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.00757
null
null
null
null
null
null
null
null
null
null
null
CO_1038926390729795879998811
10389263907297958799988119776914831360782084471812510127474619547611256501531829516411251629181248267181130250409414684818355641855142570287491836652779686
8750279029050553874510983148398732103993268420040429918903440029744872562422749623016329757252545349598918663596396075572099967736855648067234062030519940
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 17.5 ], [ 1.23, 0.7101408311032397, 17.5 ], [ 0, -1.4202958650231012, 22.5 ], [ 1.23, -0.7101550339198616, 22.5 ], [ -1.23, 2.130422493309719, 17.5 ], [ 0, 2.8405633244129587, 17.5 ], [ -1.23, 0.7101266282866179, 22.5 ], [ 0, 1.4202674593898577, 22.5 ], [ -2.46, 4.260844986619438, 17.5 ], [ -1.23, 4.970985817722678, 17.5 ], [ -2.46, 2.8405491215963368, 22.5 ], [ -1.23, 3.5506899526995768, 22.5 ], [ 2.46, 0, 17.5 ], [ 3.69, 0.7101408311032397, 17.5 ], [ 2.46, -1.4202958650231012, 22.5 ], [ 3.69, -0.7101550339198616, 22.5 ], [ 1.23, 2.130422493309719, 17.5 ], [ 2.46, 2.8405633244129587, 17.5 ], [ 1.23, 0.7101266282866179, 22.5 ], [ 2.46, 1.4202674593898577, 22.5 ], [ 0, 4.260844986619438, 17.5 ], [ 1.23, 4.970985817722678, 17.5 ], [ 0, 2.8405491215963368, 22.5 ], [ 1.23, 3.5506899526995768, 22.5 ], [ 4.92, 0, 17.5 ], [ 6.15, 0.7101408311032397, 17.5 ], [ 4.92, -1.4202958650231012, 22.5 ], [ 6.15, -0.7101550339198616, 22.5 ], [ 3.69, 2.130422493309719, 17.5 ], [ 4.92, 2.8405633244129587, 17.5 ], [ 3.69, 0.7101266282866179, 22.5 ], [ 4.92, 1.4202674593898577, 22.5 ], [ 2.46, 4.260844986619438, 17.5 ], [ 3.69, 4.970985817722678, 17.5 ], [ 2.46, 2.8405491215963368, 22.5 ], [ 3.69, 3.5506899526995768, 22.5 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_67" ]
null
data/MD/7330/MD_1101377390960697760887330.json
null
7589709937953970706657129372132751703829658260813762348903852564650634948276899107972221178894175177078409119371124207260742214894362769117946268109420633
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "1101377390960697760887330664226317882327216665853209307926976870484098442292041743551339257051289114416037363631463698526984464201707877806620533885405010", "id": "MD_1101377390960697760887330"}
PO_7983212649706517685569770
7983212649706517685569770060916965446426889324240763498208671227277117526190567657120237266328848587163985894032218789246258121374290346389100459279038177
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.005138
null
null
null
null
null
null
null
null
null
null
null
CO_7661336378963615548220189
7661336378963615548220189704603810086152579593932042776261327698367649520312125888341933770969270341477044215084759506766709198534307682770018610035464488
9336385620112566483626223351824508505547054809559953957278014061497335993536007569243603970101903501811816537864629574566065224995088696990492022206685647
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_68" ]
null
data/MD/3733/MD_3879072416869459046783733.json
null
1461807669681135597981521736296256619312622181046207205432821286849456227347769288726942248546102668483005947891670191247975570215662040977086038795237579
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "3879072416869459046783733375188711311259156170304508979856754517582726249254490760782571176177849478724109582159156005116649557947284092726628767773372486", "id": "MD_3879072416869459046783733"}
PO_3277449586845660808363729
3277449586845660808363729187135786208627236066542570625222212329350360779173818607740672562678873731638227018074126510773273487484604780040726242682397390
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.003727
null
null
null
null
null
null
null
null
null
null
null
CO_6169408597928001164228762
616940859792800116422876293527667720593688129136404650146466528040853519666911768932750959257232125265178357378105444964187026896449390079231101438626168
4341269577034449503304358107562245538249331435315880898083297842741432176963364129884646579525228786914887603667533224664035624696362627043322050514436824
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 17 ], [ 1.23, 0.7101408311032397, 17 ], [ 0, -1.4202958650231012, 23 ], [ 1.23, -0.7101550339198616, 23 ], [ -1.23, 2.130422493309719, 17 ], [ 0, 2.8405633244129587, 17 ], [ -1.23, 0.7101266282866179, 23 ], [ 0, 1.4202674593898577, 23 ], [ -2.46, 4.260844986619438, 17 ], [ -1.23, 4.970985817722678, 17 ], [ -2.46, 2.8405491215963368, 23 ], [ -1.23, 3.5506899526995768, 23 ], [ 2.46, 0, 17 ], [ 3.69, 0.7101408311032397, 17 ], [ 2.46, -1.4202958650231012, 23 ], [ 3.69, -0.7101550339198616, 23 ], [ 1.23, 2.130422493309719, 17 ], [ 2.46, 2.8405633244129587, 17 ], [ 1.23, 0.7101266282866179, 23 ], [ 2.46, 1.4202674593898577, 23 ], [ 0, 4.260844986619438, 17 ], [ 1.23, 4.970985817722678, 17 ], [ 0, 2.8405491215963368, 23 ], [ 1.23, 3.5506899526995768, 23 ], [ 4.92, 0, 17 ], [ 6.15, 0.7101408311032397, 17 ], [ 4.92, -1.4202958650231012, 23 ], [ 6.15, -0.7101550339198616, 23 ], [ 3.69, 2.130422493309719, 17 ], [ 4.92, 2.8405633244129587, 17 ], [ 3.69, 0.7101266282866179, 23 ], [ 4.92, 1.4202674593898577, 23 ], [ 2.46, 4.260844986619438, 17 ], [ 3.69, 4.970985817722678, 17 ], [ 2.46, 2.8405491215963368, 23 ], [ 3.69, 3.5506899526995768, 23 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_69" ]
null
data/MD/0538/MD_6297061266170555728920538.json
null
1650434711359150956897229788668582508895304477160139359576399725502465597593237483031608007042931085274794625100334543332348652651856108949802303356635270
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "6297061266170555728920538347277329792911103685568060500467423592794753871250435595008315036215019526608635585870458896227979838733068302809323286720614005", "id": "MD_6297061266170555728920538"}
PO_2462041812208614229841495
2462041812208614229841495048792800368759202088290091899077790704348679493235784117460802057965250825166303027964270010767312682415385055804795088642901009
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002905
null
null
null
null
null
null
null
null
null
null
null
CO_4605446245109410399441954
4605446245109410399441954147480913202985421568512635614408198568590407351311114732154938846786729196152045832381113901615717901968682552810930992618234277
13112633289171323351404045291402400708972319389915215319652932742161181724235590335875473131667517371807017030858707024249998667162370677817142185802543247
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_70" ]
null
data/MD/9292/MD_2715243353861015583579292.json
null
8825280779361423803361373341724176527378441635686607092214575285939114310172640192147098336271629292548536637376337275934518451430233953363947040405620900
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "2715243353861015583579292091839586778993015798808991456719834448425271345265737584763082456962105710388460655831771978613199107362703601765775603343002669", "id": "MD_2715243353861015583579292"}
PO_8062952662367547033296170
8062952662367547033296170701578330318375633913610949694614944318065352490942924679074266413401424980018405146824452874799767501852716313309019324723789549
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002432
null
null
null
null
null
null
null
null
null
null
null
CO_9856548774485415953365950
9856548774485415953365950501098775634752634605580435359676899643578736038920081696487027143578262945303447077289430398722524879835001680716608625531250170
8888387889532744741889492843873210352871683525913256415628784054757952874591021569215912607005076940575990316528726129308278716925207699192346571407061518
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_71" ]
null
data/MD/7230/MD_1115652665070381608367230.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 7.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "11156526650703816083672301405663239703967493511401431247895243037414743839429170979903050321042496704218522045433659453309451051161454493773018723065350921", "id": "MD_1115652665070381608367230"}
PO_7440602316213656701724386
7440602316213656701724386293207280227791426867436693276371948555704163940543295898947312295657267252523926453803795156147705851632171674714810386930837178
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002008
null
null
null
null
null
null
null
null
null
null
null
CO_1317596533883679660483771
1317596533883679660483771261035018007129587962915101918465509963577909834834673127050208691867612712759049850567747801416856365378084492062349857244363554
10510785350248323942386824924244455085296926338174617400175160466295478286612942096113802824169056909865089540955362950786834585873001400964286030283432018
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_72" ]
null
data/MD/8737/MD_5885324966046998214698737.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 8.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "5885324966046998214698737682314204883149293663568802888752344026757834337968136194020821642981317486686973690882767983376146993465775162634414765494134424", "id": "MD_5885324966046998214698737"}
PO_7473565848925900858208939
7473565848925900858208939810840545683056020153217904480024932132048302874618282760027263309593901364457461883264793574888219214348184696005243297583942895
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001857
null
null
null
null
null
null
null
null
null
null
null
CO_7499137194741886882812861
7499137194741886882812861801786642353769125475079326692383752909006552063602441551409517218710047993533398460123555924343374357454033551697394355180648795
9830294195907435084624821053742947989355050458967432607643220630184285577065554001249099733252540186112821169087969391608508775064442790600965157104635175
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_73" ]
null
data/MD/8475/MD_2061546549820729092958475.json
null
8129102415698616645696818864440167908266207802863134694505376722498864528399142324273896759067838490708310384224355048616109976302871979227197616801921917
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 9.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "206154654982072909295847535682841226905163451669336594008508777154768813446666818824014239824203402102083475191682552798467046071816981803583410777378299", "id": "MD_2061546549820729092958475"}
PO_5241243932711901922967657
5241243932711901922967657600829260679086465372023322120855282983844679292374266473042878805200814580739731433031111771007583472590040528113495192878765191
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001764
null
null
null
null
null
null
null
null
null
null
null
CO_9519583451079738668029831
9519583451079738668029831609284043312001123109733083520817318435316517696295840971251405490655387530031831319837231858711080020964536724875040713866178408
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_74" ]
null
data/MD/1709/MD_7391961311984380969031709.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 11.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.33333, "hash": "7391961311984380969031709985203111679078713646901807475319838793359462763538474620051575416731666649239463480437811074253441290961056867324137628735288126", "id": "MD_7391961311984380969031709"}
PO_9602660693504444697265355
9602660693504444697265355389258932182807517593432764970593058034932006179852660901832619828303871724830846171924717939495608144294289729801142273242373406
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.904137
null
null
null
null
null
null
null
null
null
null
null
CO_1127369685961972093153793
11273696859619720931537936103727579246572122989841200826874261430883744673530389855246587320976038236205093038668866815521675064791141512199946002640686781
10166341151707777345153367282108555492248962187440384530854168715315275529055223189294062635393097968806912680967795050373531191548779175006395775958976896
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_75" ]
null
data/MD/5954/MD_6263831171267416123465954.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "6263831171267416123465954929590217036838521607235508304716983009035802026661730773973751340116912845457097096601073508435223878758976633712332806046095478", "id": "MD_6263831171267416123465954"}
PO_6153209839689655050690617
6153209839689655050690617251641050493860982891464800776428270429507518069493283756517982075574177178624916569480895477454047986579256575257325430726675736
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.938988
null
null
null
null
null
null
null
null
null
null
null
CO_1298551635212480598133150
12985516352124805981331509978962535012487613428538163027093124798627245835338065565304104128951608334459693495570349493325106577322265581724046139422081981
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_76" ]
null
data/MD/8328/MD_1766851115000590643038328.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "1766851115000590643038328333799070072987135532697625606073778420929156695263032091284151908232483878446483583722297264555666662409235590005062554418259681", "id": "MD_1766851115000590643038328"}
PO_9662411475045728758972297
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2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.964871
null
null
null
null
null
null
null
null
null
null
null
CO_8262316232450559975838075
8262316232450559975838075153181659474859468573463706791522520419539687544391882859466722245688436583634398127460786721375330226722631907838693037203437100
2274607065085222839066741451817879874015519109301413696057559434549974519024964931912894117990186524620028551503813902093737561484017148688188013321101645
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.6 ], [ 1.23, 0.7101408311032397, 18.6 ], [ 0, 0.000014202816622157837, 21.400000000000002 ], [ 1.23, 0.7101550339198618, 21.400000000000002 ], [ -1.23, 2.130422493309719, 18.6 ], [ 0, 2.8405633244129587, 18.6 ], [ -1.23, 2.1304366961263415, 21.400000000000002 ], [ 0, 2.840577527229581, 21.400000000000002 ], [ -2.46, 4.260844986619438, 18.6 ], [ -1.23, 4.970985817722678, 18.6 ], [ -2.46, 4.260859189436061, 21.400000000000002 ], [ -1.23, 4.9710000205393, 21.400000000000002 ], [ 2.46, 0, 18.6 ], [ 3.69, 0.7101408311032397, 18.6 ], [ 2.46, 0.000014202816622157837, 21.400000000000002 ], [ 3.69, 0.7101550339198618, 21.400000000000002 ], [ 1.23, 2.130422493309719, 18.6 ], [ 2.46, 2.8405633244129587, 18.6 ], [ 1.23, 2.1304366961263415, 21.400000000000002 ], [ 2.46, 2.840577527229581, 21.400000000000002 ], [ 0, 4.260844986619438, 18.6 ], [ 1.23, 4.970985817722678, 18.6 ], [ 0, 4.260859189436061, 21.400000000000002 ], [ 1.23, 4.9710000205393, 21.400000000000002 ], [ 4.92, 0, 18.6 ], [ 6.15, 0.7101408311032397, 18.6 ], [ 4.92, 0.000014202816622157837, 21.400000000000002 ], [ 6.15, 0.7101550339198618, 21.400000000000002 ], [ 3.69, 2.130422493309719, 18.6 ], [ 4.92, 2.8405633244129587, 18.6 ], [ 3.69, 2.1304366961263415, 21.400000000000002 ], [ 4.92, 2.840577527229581, 21.400000000000002 ], [ 2.46, 4.260844986619438, 18.6 ], [ 3.69, 4.970985817722678, 18.6 ], [ 2.46, 4.260859189436061, 21.400000000000002 ], [ 3.69, 4.9710000205393, 21.400000000000002 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_77" ]
null
data/MD/2947/MD_8683320963374073988132947.json
null
5033018787138036559496179927685225051655790127421785911481334416225273903316686572488581875962911433982626396549402836723445399815124881941958495813021618
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "8683320963374073988132947207924775857207555134793128097546751070314825761261332811269563389103863133688343546531335019832290076169722448121977445378362428", "id": "MD_8683320963374073988132947"}
PO_1259405500374831220708504
12594055003748312207085044346706993335677845333663448853567859382013940088572175753159452315448404967511137144607981217394569896607583453074297568962537618
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.983708
null
null
null
null
null
null
null
null
null
null
null
CO_4436624565770672357816798
4436624565770672357816798714702870403102713687470004656920280130923736006464295283958262461300240978181796726703160814865982969340009395723773400151987700
8700792064717772400401287084032940353532250604806383225117663335139991814611399712902147902074646176146762162898499805340849912649182740517221556686873385
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_78" ]
null
data/MD/5645/MD_2092891749057934089295645.json
null
874457172719058851739677489854435018922002342104726193425355593958520986013112347846672849945409054060792094758163404108178317853331128202762567487779432
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 2.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "2092891749057934089295645358034549330983729078064820609589216414187699267002258733454724261336779968243695047483863651045978187892006080236042892885424162", "id": "MD_2092891749057934089295645"}
PO_6224264726910376602625714
6224264726910376602625714907038486710156115539894255174862946516770353696607985636978370000958726834212380542903751852244898730183659035453337991182494792
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-164.99708
null
null
null
null
null
null
null
null
null
null
null
CO_3039557529506783161199549
3039557529506783161199549671999963733183374006583141390282697337026279653373655136770093143991075393521302551502986490833875765580335915860572981267277671
9580965743249197970314493020292710679951355537723281256037077164693815568458190432574469226680928382833550301489423505169361089881580491830741054842675602
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_79" ]
null
data/MD/7405/MD_3247070417610014827627405.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "3247070417610014827627405459153573189705555872129023241195307035895149751338508968770213366936667996084194255999333171954380409553283686483453346866583018", "id": "MD_3247070417610014827627405"}
PO_9075448979145001456619165
907544897914500145661916538273552110673212867728510161522413515822921634837598030126414641555636647248315962092360219640392075583452530105935411237672920
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.006301
null
null
null
null
null
null
null
null
null
null
null
CO_3648882392180505744178037
3648882392180505744178037615366176206568164986412970183750333960379129523775968475841879892089798043148419834443524438513968106748955691349701455498170171
3410007235609328632469093057647119901960988258531045103104216920494508345072761360016070648376933671520790451161204309498729872462546708003574585663939960
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.45 ], [ 1.23, 0.7101408311032397, 18.45 ], [ 0, 0.000014202816622157837, 21.55 ], [ 1.23, 0.7101550339198618, 21.55 ], [ -1.23, 2.130422493309719, 18.45 ], [ 0, 2.8405633244129587, 18.45 ], [ -1.23, 2.1304366961263415, 21.55 ], [ 0, 2.840577527229581, 21.55 ], [ -2.46, 4.260844986619438, 18.45 ], [ -1.23, 4.970985817722678, 18.45 ], [ -2.46, 4.260859189436061, 21.55 ], [ -1.23, 4.9710000205393, 21.55 ], [ 2.46, 0, 18.45 ], [ 3.69, 0.7101408311032397, 18.45 ], [ 2.46, 0.000014202816622157837, 21.55 ], [ 3.69, 0.7101550339198618, 21.55 ], [ 1.23, 2.130422493309719, 18.45 ], [ 2.46, 2.8405633244129587, 18.45 ], [ 1.23, 2.1304366961263415, 21.55 ], [ 2.46, 2.840577527229581, 21.55 ], [ 0, 4.260844986619438, 18.45 ], [ 1.23, 4.970985817722678, 18.45 ], [ 0, 4.260859189436061, 21.55 ], [ 1.23, 4.9710000205393, 21.55 ], [ 4.92, 0, 18.45 ], [ 6.15, 0.7101408311032397, 18.45 ], [ 4.92, 0.000014202816622157837, 21.55 ], [ 6.15, 0.7101550339198618, 21.55 ], [ 3.69, 2.130422493309719, 18.45 ], [ 4.92, 2.8405633244129587, 18.45 ], [ 3.69, 2.1304366961263415, 21.55 ], [ 4.92, 2.840577527229581, 21.55 ], [ 2.46, 4.260844986619438, 18.45 ], [ 3.69, 4.970985817722678, 18.45 ], [ 2.46, 4.260859189436061, 21.55 ], [ 3.69, 4.9710000205393, 21.55 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_80" ]
null
data/MD/3830/MD_5514670926070174168053830.json
null
2000613527013096302156001582693867670213014739794256911984834354123598185683534593539181190572020200356015935317397773067778830762419896197465603677018140
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.1, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "5514670926070174168053830166192969389678958997416661344532007559992693276582163793764545237578214248996867835714027053340053090996220062126146510905825545", "id": "MD_5514670926070174168053830"}
PO_3877885060121928121958046
3877885060121928121958046783001524149311576000414952276516777154599854730475264469660795844624231641267769978454246660253027372439819270854027263969707408
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01242
null
null
null
null
null
null
null
null
null
null
null
CO_2179639698498316459970174
2179639698498316459970174542052523540058344720042277137175331745032576249842002287871377250087766371186847712963802221376199089859854469222303510595816581
7993901080207603128867094453172662004474216909558121541787340487706623245778671879501641901614775879817373733240138131996238339830625306715696105255540808
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_81" ]
null
data/MD/1274/MD_3328154986490836578261274.json
null
2936799851476490918565217604074927239586342008860600954772698765410361634425877886586410924958114537816151396256108146658190208823988373944456255664511397
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "3328154986490836578261274327535749386586180308102033222225595433827053643371507221629629671664445536019240696929634869423081868052308036801514995995942797", "id": "MD_3328154986490836578261274"}
PO_9356916336680194646549920
9356916336680194646549920625188307539137320843047480084675889606014136497555016401461072405557363510308446756951810550578223268063698489195016918152822970
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01626
null
null
null
null
null
null
null
null
null
null
null
CO_3924737688799843547829751
3924737688799843547829751206500406116315226278727401075069587203708368433880618229676336249748041760843600768946832792375106425302936478264913747270980987
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_82" ]
null
data/MD/1028/MD_4310663543797919867441028.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.3, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "4310663543797919867441028872559079709801158542586872625302044054926088430725919192028297519261162136871188849504052827741333014948918412511254929660990526", "id": "MD_4310663543797919867441028"}
PO_8806779816937016958697669
8806779816937016958697669798783054948292710431791378758525019570793470185436020379489475450502822123441991641766008678141300679930390142693802771169934570
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018468
null
null
null
null
null
null
null
null
null
null
null
CO_6732099773742166185865387
6732099773742166185865387155676077093154483897010988795448377228440472428660312431925516140376698695167055994426450057738767786345229799818402310140980250
2543348413026256303331887801224913610903230177767682792230675438643382773807230244082543350668789912164432845573325925499023876085888353164929605301880676
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_83" ]
null
data/MD/3173/MD_6223026830720956650703173.json
null
3541131232267682527416651251840325661207713485667815313342305372893237967036395095764295121525571808603165884391484389726123072975094799442945044461965932
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.4, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "6223026830720956650703173539925842018124141934441283135793555306759782815373094128376479123418650751451531242089178579562974158837757350783167300775523728", "id": "MD_6223026830720956650703173"}
PO_3555065759170557083120187
3555065759170557083120187632407289954458690242203399080585360265033934394341035714088255496191942773227483072360845004237947275933189707189752874320918188
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01952
null
null
null
null
null
null
null
null
null
null
null
CO_1260994892002248019027909
12609948920022480190279093430549502768084522045270192683953087117134867376067427832218120141953622001584130443177040213276213589005607039007091654683547972
10048536352255538773595531143855108657266270876074299977920878828380978655774882122639597261730878245774215422780476221203228718276734981743533355563550227
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_84" ]
null
data/MD/7847/MD_8675358414685915965107847.json
null
629916586332980421363456311520888528953018315606185768916123008093670659884515602784501466703276845963124393609602700609487370807197449691337511340392783
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "8675358414685915965107847616775184309313932998456308679001584863958517170388814585054306688008360381560711879436820935499053050056915564685817125328887632", "id": "MD_8675358414685915965107847"}
PO_7509915708703385853971611
7509915708703385853971611564594876374978580369138876574770800762979184189067839920682143407658055053620223440988377417540570342283271249466848819866406668
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.019777
null
null
null
null
null
null
null
null
null
null
null
CO_1088925814094635126129371
10889258140946351261293718069582585706990303163675129744223009921768010277810290383395664814210135799238337292031038826009745670190673944679943127874163279
12190677242278542699736631290988652233339148129695130597181975133376848849876574989449483208245926619744120443253335365770866840571697949429116535939905856
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 18.2 ], [ 1.23, 0.7101408311032397, 18.2 ], [ 0, 0.000014202816622157837, 21.8 ], [ 1.23, 0.7101550339198618, 21.8 ], [ -1.23, 2.130422493309719, 18.2 ], [ 0, 2.8405633244129587, 18.2 ], [ -1.23, 2.1304366961263415, 21.8 ], [ 0, 2.840577527229581, 21.8 ], [ -2.46, 4.260844986619438, 18.2 ], [ -1.23, 4.970985817722678, 18.2 ], [ -2.46, 4.260859189436061, 21.8 ], [ -1.23, 4.9710000205393, 21.8 ], [ 2.46, 0, 18.2 ], [ 3.69, 0.7101408311032397, 18.2 ], [ 2.46, 0.000014202816622157837, 21.8 ], [ 3.69, 0.7101550339198618, 21.8 ], [ 1.23, 2.130422493309719, 18.2 ], [ 2.46, 2.8405633244129587, 18.2 ], [ 1.23, 2.1304366961263415, 21.8 ], [ 2.46, 2.840577527229581, 21.8 ], [ 0, 4.260844986619438, 18.2 ], [ 1.23, 4.970985817722678, 18.2 ], [ 0, 4.260859189436061, 21.8 ], [ 1.23, 4.9710000205393, 21.8 ], [ 4.92, 0, 18.2 ], [ 6.15, 0.7101408311032397, 18.2 ], [ 4.92, 0.000014202816622157837, 21.8 ], [ 6.15, 0.7101550339198618, 21.8 ], [ 3.69, 2.130422493309719, 18.2 ], [ 4.92, 2.8405633244129587, 18.2 ], [ 3.69, 2.1304366961263415, 21.8 ], [ 4.92, 2.840577527229581, 21.8 ], [ 2.46, 4.260844986619438, 18.2 ], [ 3.69, 4.970985817722678, 18.2 ], [ 2.46, 4.260859189436061, 21.8 ], [ 3.69, 4.9710000205393, 21.8 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_85" ]
null
data/MD/7320/MD_1202721949496411392197320.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.6, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "12027219494964113921973207024383672820608705477694900296430033110585242650323465483085902224543200244352814311056731502885540113991166159205571307497576006", "id": "MD_1202721949496411392197320"}
PO_7058018558222804748697135
7058018558222804748697135885387499791391002680401219174457252340179913284634089177813356919777902817400441726559386859335250998617588603852277012170414557
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.019479
null
null
null
null
null
null
null
null
null
null
null
CO_1961326714218438683039281
1961326714218438683039281575973796149523015415823223894138401035832343679348366531133451629207402938022869564496895386875383400292201777482710474427367907
6171614633180012431474655532409480266572384113842482997269447654905418499668672639189479065754794695476371482019675992058332603234850449586734666694557423
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_86" ]
null
data/MD/1057/MD_1136921076157857844301057.json
null
4313123171804173826673067629042716498331276913086680215099287561487408166101476408154618786921586129370259410270343549886405997186494380245892818660753465
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.7, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "11369210761578578443010573745786405666024876269327362201165703322309906506848014675128370735070673161895124194859167428563282194308110570017365033279234569", "id": "MD_1136921076157857844301057"}
PO_1007403429699339038131160
10074034296993390381311603449849727370216038399075123848482922911628238902822055313073522803023006592465711047583349217572875568801173754503386860340667473
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.018682
null
null
null
null
null
null
null
null
null
null
null
CO_7781881017672302837432203
7781881017672302837432203173768037611419144302991536755003668708585666544594651927272036630565084759370332903260166322603707532483342791439861313748601891
7500371918308501033732199710505533477613306396892737116605097367875498015783388335085085511115254511373815564403886445171162038661969596616652660645693732
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_87" ]
null
data/MD/5911/MD_2856147063769641198165911.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.8, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "2856147063769641198165911624562726697314250474856519926477287774307017930681656815739184963959854028425754432075240186304003390199356343412924069355216876", "id": "MD_2856147063769641198165911"}
PO_3293168067779309246886644
3293168067779309246886644004569794864101106010136509803339787944932336295741802242059361846723253449077178964068401404746383508006893853767418349767891407
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.017945
null
null
null
null
null
null
null
null
null
null
null
CO_5903958980914934120281801
5903958980914934120281801451221652964154762205835682213719681778871011547669360191898229894235059192477771987861779189733007213626325727670489210319255087
3885167653893909450218823205713934697607410906245983136943121387630673732679138848607871606114440831353349406509953977765620595456705537961425667176087614
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_88" ]
null
data/MD/6871/MD_4541153929235323297986871.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 3.9, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "4541153929235323297986871391171095109104278851577571803578626763507581658209324277800234307534928043645699614380922696336509757471977827445248214696851186", "id": "MD_4541153929235323297986871"}
PO_6660395115620215794844507
6660395115620215794844507559993717243318804530247261384524203720247376994259835645702350763361578620328121862196672887943649065540882780830255221261165412
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.016917
null
null
null
null
null
null
null
null
null
null
null
CO_1108220495112456249309693
11082204951124562493096937583286682997959056566873244640490540373983757057587150582437617174372968086447996346968429220002554009236816441999759476702102961
3161038543371849882363811549332136376944126232495846579789138183112789625044349493642412489364970916075112349520164288431771311981189478159189041399244896
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_89" ]
null
data/MD/9163/MD_5766085539195919289919163.json
null
8884207647668220725741814965282091341098560185861577559573618717971153265199051110903625148627283714902925486138233558011289252534728303571719659391423622
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "5766085539195919289919163627677953534520656112792610680471755400087770009370366529733058522265641247134918054938307465269736827706099127882831950529022509", "id": "MD_5766085539195919289919163"}
PO_1559523693822137674722798
1559523693822137674722798118707566565549179296012817570479718018441823986881462652304899599976275199991197257781217790181936716312273863817357055303801849
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.01466
null
null
null
null
null
null
null
null
null
null
null
CO_3925131180814892725039164
3925131180814892725039164646293326652627753199825742791892088745313884356428044663790772178746660748418675515593481478651583943860468198432733039423008271
992530096625791169509955948718964573298020794137046948400017054284403189477944670735944061070121831934797614871518270832451623412459114945960658239678786
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_90" ]
null
data/MD/7157/MD_1286573663439991501787157.json
null
2570426304364903610477475650596042738437037732305219522856062751599428107881177977578218871285697104331803891452419773776574835525637112675588483383973307
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.2, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "12865736634399915017871577991913984922616859306500905862687281286446795915081255460502674625231947142087074335370939062086922928997036125097932752679711439", "id": "MD_1286573663439991501787157"}
PO_2653324760567633955564185
2653324760567633955564185644212003534872177613092038037274243669254605970087081825874123583349152933231223951095634453105608946183136785247493063971588944
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.011531
null
null
null
null
null
null
null
null
null
null
null
CO_3707507291416188621467093
3707507291416188621467093935457463493304753817670411122500915906273213808968159005844336430025831427732855165476983018950139937084354018863684267762610276
12616143692847782306891540599630922581694847746188866404133661383894573307346341558665583161635498371403451418249245677298084623918929604652862064239838043
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_91" ]
null
data/MD/7605/MD_7291337482751414115617605.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 4.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "7291337482751414115617605355527866971460537249443095772237438603873840706508029958265423253916842717424280275496442956123618187055381280144936180471269206", "id": "MD_7291337482751414115617605"}
PO_5009841386599842599136798
5009841386599842599136798861167057317426439349494794431644266760357820023220877174809734436584964524768530979124518496786769026712728881843580960508029684
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.007556
null
null
null
null
null
null
null
null
null
null
null
CO_9116120963595377867543848
9116120963595377867543848606965773572962025857018061069913158659117242811110881273351969105306789499005566390411634486888773615699177912434186149838127878
8704310109091682922708169164644981136046900912346810833124515796956936901667709563034188831955716346650346359590578419185301747773566113132080071451933611
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_92" ]
null
data/MD/9868/MD_2189119147252425356929868.json
null
5753782379409483755277521810462723671634140176409615388600350243352273366456516829759848843485110733377005239059858497488346738350703017446271508028058639
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "2189119147252425356929868086040887070105383269792714143492787122089399987097802537495506119132547936127166317988130175021356005282822842001987065091535839", "id": "MD_2189119147252425356929868"}
PO_1034054473504609316788510
10340544735046093167885102411036502717967265085450061039082965344358814078591479275468988206969444481666677915262755717395203571404162247320390458871652724
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.005138
null
null
null
null
null
null
null
null
null
null
null
CO_2299059263856166286530001
2299059263856166286530001796562047212788839450795120702421318955100572509171928561541979611267354317616453348571673592906384604283319785147882517982744731
11120191746420692614955071341771298149550826836660141180483059589689857641849731659214901010408725851962187594719054223090003100096187172172317001093666835
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_93" ]
null
data/MD/8567/MD_1319725827708916071338567.json
null
6445717483413524912337413532008590924411200632919961220378322708296270419010521581995800424317457699497609532554453998089572679268950192037048073056262921
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 5.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "13197258277089160713385675107498824988012286805232262144315242466664662949335885858911905352103924411697529722395828413661394155798883976587013954476496455", "id": "MD_1319725827708916071338567"}
PO_6056073556818298028635457
6056073556818298028635457547374615357859582712691384972541621016291424790051483190790676875864137810314430784316547121252959964694131143972067018674259221
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.003728
null
null
null
null
null
null
null
null
null
null
null
CO_2700838522931761172791767
2700838522931761172791767613734150406834370348907188877641628709490582798514916829241106198293087258340059608995363245677488424610500856807354953255362394
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_94" ]
null
data/MD/1818/MD_6214044755423433767841818.json
null
10532656647377238735366906499930890242640660773773470083185901603428658701129190131867846325620862344480977042438482672232492136003229696173188057153045727
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "62140447554234337678418189027661727020333150678428679021857629089600906456812628587628626154167704930715230804071442561979676593244629551517490149044190", "id": "MD_6214044755423433767841818"}
PO_4507192096339401005608158
4507192096339401005608158990967090669782014629268881349122889185353887720345786962819435955807506774442198296970048120428936208446771578911431004398906606
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002904
null
null
null
null
null
null
null
null
null
null
null
CO_1063528155761200893885682
10635281557612008938856828910993836872091198621283076524096408273355643700030407483191018898149641545045556218202620918436427165034134538513179676956401167
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_95" ]
null
data/MD/1203/MD_3230443960206566926831203.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 6.5, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "3230443960206566926831203838151278958108749903091869746593925218600731423379982873777726585408942570467227325645768096812046174406994187882387186187170844", "id": "MD_3230443960206566926831203"}
PO_6968085373366608665119230
6968085373366608665119230596475317461784329647016442924274631129515080913369256661122370648663859741580046567108081163841714205214543671231867528298013819
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002433
null
null
null
null
null
null
null
null
null
null
null
CO_1480643603270453615892581
148064360327045361589258159278085650569013136810834424730582225396772579230890340255181139410146440711628485116140622001397859299148097161255272081578307
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_96" ]
null
data/MD/1028/MD_8553175108343707307881028.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 7.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "8553175108343707307881028419537409575521256705432633859614450184967616583874072420327922497944036574923846923811465736952910164586391434831905032963203220", "id": "MD_8553175108343707307881028"}
PO_1147420492024306235713573
11474204920243062357135732057963861985875604694168056911215132076408020972631578084164633900004055506121262032187154648271506317744189646843090630219854616
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.002008
null
null
null
null
null
null
null
null
null
null
null
CO_3423459914194376401013169
3423459914194376401013169554620986153101757210410766503063145133971786959622243028928904180938574963895052100208591640469538068015436227719908190654538562
2375511435972419986655718157862594420766906533529590681301307533487785108257407900633529686862345171554720878160433705406457761315821549856515502736050349
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_97" ]
null
data/MD/9624/MD_7563147249216689817319624.json
null
12721022891876179863289096745139725613508103087892290014892047752092375775700580526328700264755148115326494439336391133631889246417091313233467123474397776
null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 8.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "7563147249216689817319624839376744462983896476979060084327773134955202100007947701761381005890661925149578256543950201721538845348434453809709260399175747", "id": "MD_7563147249216689817319624"}
PO_1567360437944910316634286
1567360437944910316634286845488726062998300445863894755154288419125836598668090963815490098077615348154548623649848858157020367024721450218947087711983014
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001857
null
null
null
null
null
null
null
null
null
null
null
CO_3630059834561901298922596
3630059834561901298922596366700900379643534050064921354619068356112743333405681043492934151914064158176106490505411932778332994811758057677748247020952255
12252797181214627434176991817037208377068122653095940338907277339786921780362395943399721154110426556810081989243320451667975752807844395094404775992500195
[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
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[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_98" ]
null
data/MD/3698/MD_6205918694857740717983698.json
null
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null
{"energy_err": 0.0, "input": "not present", "interlayer_distance": 9.0, "ntiling": 3, "property_keys": {"energy": "energy"}, "registry": 0.66667, "hash": "6205918694857740717983698959627478206903218470507431514720031338404474905575321640473883430622626721355306490543391148616927239465064538280044751511494473", "id": "MD_6205918694857740717983698"}
PO_1388080248550229848111028
1388080248550229848111028923324258516640151129727643558409978180392466011027275419763609111474162962266465438899898943601921980544482891144967437682296458
2025-10-08T10:40:50
DS_nurmkg9ihy1j_0
1
Quantum ESPRESSO
DFT-PBE+D3
-165.001762
null
null
null
null
null
null
null
null
null
null
null
CO_1940883128450560289915306
1940883128450560289915306339446869580057179028609173711811360179681344654492657952649436042010973479585024955232563257366000555548386163677822860625170197
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[ [ 7.38, 0, 0 ], [ -3.69, 6.391267479929157, 0 ], [ 0, 0, 40 ] ]
[ [ 0, 0, 14.5 ], [ 1.23, 0.7101408311032397, 14.5 ], [ 0, 0.000014202816622157837, 25.5 ], [ 1.23, 0.7101550339198618, 25.5 ], [ -1.23, 2.130422493309719, 14.5 ], [ 0, 2.8405633244129587, 14.5 ], [ -1.23, 2.1304366961263415, 25.5 ], [ 0, 2.840577527229581, 25.5 ], [ -2.46, 4.260844986619438, 14.5 ], [ -1.23, 4.970985817722678, 14.5 ], [ -2.46, 4.260859189436061, 25.5 ], [ -1.23, 4.9710000205393, 25.5 ], [ 2.46, 0, 14.5 ], [ 3.69, 0.7101408311032397, 14.5 ], [ 2.46, 0.000014202816622157837, 25.5 ], [ 3.69, 0.7101550339198618, 25.5 ], [ 1.23, 2.130422493309719, 14.5 ], [ 2.46, 2.8405633244129587, 14.5 ], [ 1.23, 2.1304366961263415, 25.5 ], [ 2.46, 2.840577527229581, 25.5 ], [ 0, 4.260844986619438, 14.5 ], [ 1.23, 4.970985817722678, 14.5 ], [ 0, 4.260859189436061, 25.5 ], [ 1.23, 4.9710000205393, 25.5 ], [ 4.92, 0, 14.5 ], [ 6.15, 0.7101408311032397, 14.5 ], [ 4.92, 0.000014202816622157837, 25.5 ], [ 6.15, 0.7101550339198618, 25.5 ], [ 3.69, 2.130422493309719, 14.5 ], [ 4.92, 2.8405633244129587, 14.5 ], [ 3.69, 2.1304366961263415, 25.5 ], [ 4.92, 2.840577527229581, 25.5 ], [ 2.46, 4.260844986619438, 14.5 ], [ 3.69, 4.970985817722678, 14.5 ], [ 2.46, 4.260859189436061, 25.5 ], [ 3.69, 4.9710000205393, 25.5 ] ]
[ true, true, true ]
C18B9N9
BC2N
A2BC
[ "B", "C", "N" ]
[ 0.25, 0.5, 0.25 ]
[ 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7, 6, 6, 5, 7 ]
36
3
2
[ 1, 1, 0 ]
[ "DFT-D3_BLG_hBN_structures_99" ]
null
data/MD/1208/MD_7606290222323621552481208.json
null
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null
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