property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_8445167654316175347240043
|
8445167654316175347240043752075197947547024332387551045101429298280330752781799750543304532682680562178762814486619316197499595589699547784319102185513311
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9317534310863105092580539
|
9317534310863105092580539325298031046429840869097939387277093032284164074675843783270731548003648629218468601245196989192056826323505848519237912999413910
|
8948740071782986546831496261746820202151135738309849081489465400743486990960303448509650467830133206786533797091135168516286583519992325371544320749037301
|
[
[
3.2506622368670577,
0,
0.7387944879372459
],
[
1.1958879279377357,
3.7927550626696154,
0.445396042886804
],
[
0,
0,
5.91932699969764
]
] |
[
[
3.34328284,
3.08652188,
2.74685293
],
[
2.26334628,
2.42361945,
6.46164514
],
[
1.58793897,
1.53370538,
2.885097
],
[
0.2073471,
0.3800468,
4.55447687
],
[
0.45967865,
0.85725784,
1.03310348
],
[
1.12233433,
2.09094882,
1.53614653
],
[
2.50799052,
2.32817367,
3.82560213
],
[
2.72322977,
0.52169926,
2.82757436
],
[
2.00193531,
2.97506992,
5.07084626
],
[
2.83851518,
0.94150275,
6.47228691
],
[
2.80774248,
3.6539452,
1.40151333
],
[
3.43699415,
1.09772375,
4.05596527
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4100"
] | null |
data/MD/9313/MD_1032113765020123581139313.json
| null |
7837407057396090844354350681188359271482900346075584798465161207164239506834558735246079610781076056921236464699237897272467960586929579529638066548820925
| null |
{"enantiomorph_pair_index": "None", "index": 4100, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106883-2108-34", "hash": "10321137650201235811393134770950200658269244929895198961344667225639609537388385121990630912953761092111487369358535004328664615682875851888745238150396072", "id": "MD_1032113765020123581139313"}
|
PO_3480871799327466188927466
|
3480871799327466188927466829626455878573261560493565834937529968894673921369496069738240109945230992036315024115803531382709129361628954920756506450103259
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4162817183878859225940929
|
4162817183878859225940929247497789701514710663435886498898844436265525496272263975881266449387203600544075696535019229940963867604163212370605448492563568
|
13321296096258594463417531861214384477504411519702241588699150995125798638730252317851165843629385505204488204823992660809580813803095078916681762006715454
|
[
[
2.4459383977072093,
0,
-0.08011190374401111
],
[
-0.8701941985079342,
4.568831134584749,
-0.22640004733251384
],
[
0,
0,
6.17471
]
] |
[
[
-0.40930697,
4.2915405,
4.50493505
],
[
0.52895863,
0.00464216,
3.26900494
],
[
0.64102054,
1.34979532,
2.5797712
],
[
-0.17821151,
2.03078257,
5.66116391
],
[
1.83256337,
1.42073236,
1.63822042
],
[
1.6122147,
0.29774958,
0.61767579
],
[
0.27828761,
0.58030698,
5.90432395
],
[
-0.34544011,
2.76529848,
4.41567722
],
[
0.84245305,
3.77905526,
2.56153504
],
[
-0.4549635,
2.66056812,
0.81132451
],
[
0.77737696,
3.51054588,
1.08478706
],
[
0.80707517,
2.54701133,
3.46314054
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4101"
] | null |
data/MD/7499/MD_5166372427837293356487499.json
| null |
2154959010941066054873160824406639114233820330728896874508976944420247844131035136095007429228012288127043765525435093800100514180973606442069859314945802
| null |
{"enantiomorph_pair_index": "None", "index": 4101, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142779-5330-29", "hash": "5166372427837293356487499441895787192086399254882552502627275538250475771555645729461392117232261215194253935153788802454393117467508767345545326780951928", "id": "MD_5166372427837293356487499"}
|
PO_3878496112384697629021008
|
3878496112384697629021008530630815977444836458576535318765256946283098604212021027487246246531861079969571724240760025574430919442847308173697222430745526
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3066577493108472812119945
|
3066577493108472812119945389250299823833254464538704402797476730502362393378996690350908169603780603212224069871341000711160358279247889296049568490302924
|
12915049188179006213223692906907684178808719895519569346556199015375910462305082113952827123634669673378767349793380319611500960732544340662657205145930418
|
[
[
3.1721691785144266,
0,
-0.5151106107265772
],
[
-1.0328991858228027,
3.3521159012135784,
-0.9114297733145668
],
[
0,
0,
4.15598
]
] |
[
[
2.2393152,
1.40900027,
3.23329715
],
[
0.08336029,
3.28793927,
0.89669868
],
[
1.41317505,
2.12420142,
2.33792681
],
[
-0.10605037,
1.93210399,
0.56967937
],
[
2.04923512,
0.05296906,
2.90665153
],
[
0.71904383,
1.21653941,
1.46561286
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4102"
] | null |
data/MD/6151/MD_1214628756893172764146151.json
| null |
11378557812298523742551846545687751382849648631900275033186750194469298352581050839389952676155734362050100140555455913873513673008417551958147893223103901
| null |
{"enantiomorph_pair_index": "None", "index": 4102, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-141047-6434-14", "hash": "12146287568931727641461513264916234624824753878649114437018770893723696527025649721545973161860319866757176715277115246224463634646401270523665798341195871", "id": "MD_1214628756893172764146151"}
|
PO_8149158789067722655105204
|
8149158789067722655105204856251498081951916010768130921685353787185711033214218001330924586199878528888027685898695251118710414088763612653199319613096132
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4664077328002366451965613
|
4664077328002366451965613233192117485130950990518736351096832379892756432766972377926801560522559562166936865402089193748544940904499055499639896399681931
|
1848115819043372563384516066529054969118068054875336301334730219000524768616202375877285138625408986455533100160749606022275612347610466374757687818564737
|
[
[
2.4406574139427364,
0,
0.3087597769567056
],
[
0.3413310011541661,
6.0418329188671125,
0.0772526358438264
],
[
0,
0,
6.913071361872723
]
] |
[
[
2.35239724,
2.79420973,
7.01466047
],
[
0.9562833,
1.2287194,
2.06806348
],
[
2.49330487,
4.7492981,
1.51576248
],
[
0.35377137,
5.76538366,
0.19728755
],
[
0.91237395,
3.35592649,
3.59941846
],
[
2.06480024,
0.6873771,
2.89794863
],
[
1.14975416,
0.66012245,
0.51533516
],
[
2.03427802,
3.08140095,
4.61440735
],
[
0.7658541,
4.91419018,
5.85101403
],
[
1.03302381,
4.82013364,
3.40608818
],
[
2.35801143,
5.25609811,
2.81940624
],
[
2.07175803,
3.97420652,
5.94366652
],
[
1.70536499,
1.76628672,
5.17690365
],
[
1.83064009,
0.56249217,
4.43880902
],
[
1.01746554,
2.75381071,
2.13736306
],
[
1.2290979,
1.91675047,
6.56715582
],
[
2.32805871,
3.29082719,
1.52496187
],
[
0.93418833,
5.72316055,
4.60272831
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4103"
] | null |
data/MD/3750/MD_1237742755964180023263750.json
| null |
8721024389693125026947704626256936690196947394347543633325137176300994695741552384782033400213346421869046736928422936430834371861162686780358671744823803
| null |
{"enantiomorph_pair_index": "None", "index": 4103, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-79936-3117-59", "hash": "12377427559641800232637503509849932619566862052235595001540275156739046956847516296064545723847744633607212239056614511273116407675750517044519248307142061", "id": "MD_1237742755964180023263750"}
|
PO_7947754770391321603876098
|
7947754770391321603876098879802650463290228233979257705553212491757761728009968778642989088139949457753711314928720929585334716133960051223129905905495980
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7345360468650959140546365
|
7345360468650959140546365242801480859714576742919423481809249051298351251382585687104028102566575743813513876935970145627307122769280001604316187013186273
|
7624057463818157056261636116367146805105488773626909001855118226672045591776404999013416604298129107573008207853287609464762696120139030089415052804906091
|
[
[
2.4185976378762377,
0,
0.4198000996420589
],
[
0.8016977474923068,
5.625413721546916,
2.531695660224079
],
[
0,
0,
7.137461438034767
]
] |
[
[
1.55634511,
4.17372654,
6.94577423
],
[
1.73079241,
5.33342398,
5.9373437
],
[
2.07150598,
1.82530814,
3.96042856
],
[
1.08225892,
3.62801309,
2.55591665
],
[
1.34847462,
0.35711527,
1.02655159
],
[
1.97977041,
4.81440474,
4.5069429
],
[
0.82262568,
4.04058842,
3.9908229
],
[
1.614298,
2.65756251,
6.63112341
],
[
2.625439,
4.26201348,
7.9594394
],
[
2.41248173,
3.85943783,
2.07431478
],
[
0.22223906,
0.84936052,
7.49239264
],
[
2.10416554,
0.50329356,
3.80595907
],
[
0.8718455,
2.58519713,
3.69792319
],
[
0.36825572,
2.00092838,
6.64280714
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4104"
] | null |
data/MD/4789/MD_1203781632269076247704789.json
| null |
12008080739894685918995601003535376041464506987029361376062686566199733479465732883397064892061418509219930583445614876694738351833076601243526025655769934
| null |
{"enantiomorph_pair_index": "None", "index": 4104, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13902-2321-18", "hash": "12037816322690762477047890468421328197230599393166289985239894239888080378467434164797850252173790183676071035669644172383650594099472644458712279961161762", "id": "MD_1203781632269076247704789"}
|
PO_3185518854883074039571841
|
3185518854883074039571841981481647410239741316191133551424432230462515006534009577466689544517366073059994766231434272164127232245703302565870685013713242
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1058522242083452731232438
|
10585222420834527312324384530456515629542817778376970893442165829049521375309561213903137010635778920235522522662212169269584552033830414355084129026951964
|
349291905975814149359420212168229780521649940204644392150826167007763667552644044659711403904466128446425354663057624205554597965227237196096717835068908
|
[
[
2.983079868532024,
0,
-0.7078408197179381
],
[
-1.4690508249726728,
3.2687973192965036,
-0.6066057559132642
],
[
0,
0,
4.50405
]
] |
[
[
0.21261159,
3.11213661,
1.8703208
],
[
-0.47436506,
1.27088362,
0.3277502
],
[
1.12367379,
1.09234717,
2.25464518
],
[
0.23775318,
1.79440429,
1.39518837
],
[
1.05861962,
3.22166911,
3.04378711
],
[
1.61708942,
1.97232415,
3.2679759
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4105"
] | null |
data/MD/8143/MD_8998719579717004939858143.json
| null |
5246435696572667980555160316172335231489698456829195683522119894807365027189691507429015867519225821485574860584084482493277576132945712750791643148326270
| null |
{"enantiomorph_pair_index": "None", "index": 4105, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176656-6648-43", "hash": "8998719579717004939858143995741733229803629265773570817973016738898723165548515658938332334611581336836630853463031878922466104780119497560255180055885009", "id": "MD_8998719579717004939858143"}
|
PO_7723621048263150318308642
|
7723621048263150318308642780070003536688046393788792105161140957386268372646588230422971690051892209713763623500228103271038619727735622226730653260297176
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5527325967666601516471990
|
5527325967666601516471990859763052523421975440726427074641126723753829297098279050738306839524863227376884331780645065361374622088005551414420736551118938
|
9905751244381272241223978651487120247948750812457907581750601507261599383671487934659532830361003492971380906941181381590186366368277081206902479016124643
|
[
[
3.5442410296969897,
0,
0.24932814404399176
],
[
-0.12357618103381299,
3.8394402728451436,
1.7746071773516516
],
[
0,
0,
5.04222
]
] |
[
[
2.69570537,
3.74607392,
3.37695104
],
[
1.42234586,
3.28517192,
4.28236066
],
[
2.74018773,
2.36830525,
2.74014165
],
[
2.37514422,
2.28673611,
1.30997965
],
[
2.41600259,
1.02856977,
0.7283495
],
[
1.78705423,
3.36791927,
5.71064093
],
[
0.35183719,
1.51043047,
2.7794692
],
[
1.46708505,
1.90830464,
3.64576872
],
[
1.87067422,
0.78682318,
4.5173408
],
[
0.39033051,
0.30290849,
2.22169231
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4106"
] | null |
data/MD/3787/MD_5269354341148426059493787.json
| null |
7724305462009861226112804953370246326207911565853414748942209922618729150202841006591045850981901533427380010470525991322797037187188440800105477299105292
| null |
{"enantiomorph_pair_index": "None", "index": 4106, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184046-597-40", "hash": "5269354341148426059493787698810546984695009733384668723297596160047453605865790573843655533911786035301975892375973353040563350889951586879656623401689136", "id": "MD_5269354341148426059493787"}
|
PO_9387124971550418863252354
|
9387124971550418863252354280910616284115933652033374958352177149045892561036128363137705724251792945312607542803735111332736787224735134349088596125983969
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5314320386122079910677386
|
5314320386122079910677386327366634295685578175395496649914671512496346913027074748559986117011141560700010935592256447962375207546836554642284791857573888
|
4078618679600938982079491663738580990819048584531973583785371697613683355349367538301721060359024141301141940668371065011374206872268000828476788293638563
|
[
[
2.4206417496857817,
0,
0.2235236078765703
],
[
0.7041293882897833,
5.172778111605345,
2.0669869754653294
],
[
0,
0,
5.857756622081441
]
] |
[
[
0.60367619,
0.89840381,
3.38862862
],
[
2.45634625,
2.62306597,
6.17857583
],
[
0.65388625,
3.6645693,
2.90431227
],
[
2.48219346,
3.9984906,
5.91965056
],
[
1.8263432,
1.59467412,
3.38954611
],
[
3.10026208,
5.04196864,
2.88199944
],
[
1.22871783,
1.93526178,
6.19327946
],
[
1.2855937,
4.69253775,
5.69692004
],
[
1.85061208,
2.97100068,
3.13234086
],
[
1.20123152,
0.55936478,
0.58936177
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4107"
] | null |
data/MD/3440/MD_4413106871751340229773440.json
| null |
11171640028951045995617003763861739460956653045287924004397491194094562975880983235236995909167499028024073656154219963148364250925027308544325611503623638
| null |
{"enantiomorph_pair_index": "None", "index": 4107, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-193936-350-29", "hash": "4413106871751340229773440436011684889115729440573877161363091138276488123388225021053901424227889020034182149109849813549351346023069832280351435041228791", "id": "MD_4413106871751340229773440"}
|
PO_8796685812800372536966852
|
8796685812800372536966852307822690446628687589590830068886091431166771375054509080956395842162316247223193511049015239809768900987217550155778774410498917
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1134834311152946020281180
|
11348343111529460202811809776497161634547656611554336210517512178575353509908461982061951057119769867230689278011981315359524243330772973531827629523458878
|
12644996373424854043276647661840117232348593158033548004376239725143137801890151406887550223781916865279317887707016800795741061139678208357301025796231106
|
[
[
2.4860699984853993,
0,
0.0000867802138524137
],
[
0.00026357128970887716,
4.8081897966894696,
-1.281089448259354
],
[
0,
0,
5.85878
]
] |
[
[
1.87643464,
0.43391999,
3.71096697
],
[
1.87653129,
4.11585345,
3.55275989
],
[
1.8767722,
4.15186016,
1.21994795
],
[
0.63290554,
2.38770868,
4.7519575
],
[
1.8767303,
3.03295179,
2.35136116
],
[
1.87584755,
2.11637157,
-0.41104398
],
[
0.63331363,
1.31883338,
3.65528631
],
[
0.63348897,
2.14281142,
2.40971139
],
[
0.63285316,
1.07904458,
1.31108364
],
[
0.63336352,
3.86127807,
4.42553214
],
[
1.8758124,
1.34185845,
0.61214519
],
[
0.63374452,
4.41459484,
0.34836625
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4108"
] | null |
data/MD/8986/MD_1873860737597883999298986.json
| null |
12066084711949022138298812280331398138935415754054773822558946588689309382620896338293854227438847101848479276914507382120729653707975372169166765070299791
| null |
{"enantiomorph_pair_index": "None", "index": 4108, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148254-5891-31", "hash": "1873860737597883999298986771409308817644842666578509248215667663129547151087430512320196302299558402815158447435888392995980302563392584129262296132132560", "id": "MD_1873860737597883999298986"}
|
PO_1090167343111575510085311
|
10901673431115755100853114654689070682200546484454868489326379033155926476659216024628516293459312609874673043124043102928211100589655479425799432370975160
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9494275333910295557790435
|
9494275333910295557790435758246701993364734593476180458366955440383778708531377982697227918607786821722097547842475102084837480110549218008669309139691216
|
13364879904365090531644979358003736469994024664547862674115455724295319110066742125430525196202198975165792065258402923655167370153971099726640282688000912
|
[
[
2.8710129787497403,
0,
-0.3700269361148505
],
[
-1.193851939429815,
4.376014752365426,
-1.1058085267802213
],
[
0,
0,
4.669110000000001
]
] |
[
[
-0.23773345,
3.18316626,
0.93324414
],
[
-0.26924264,
3.29547912,
3.34000196
],
[
-0.42961279,
3.89039185,
2.1110881
],
[
0.39046961,
0.87279802,
2.84910671
],
[
0.38200163,
0.8924518,
1.38506176
],
[
-0.46369832,
3.99907631,
-0.15077175
],
[
0.10284255,
1.93280949,
3.70860116
],
[
0.10909309,
1.91286204,
0.50157762
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4109"
] | null |
data/MD/3962/MD_3675320945404968850913962.json
| null |
1405220632595452531901452889416081256650581710484460064941738526815380657859566951919692391964914359996432696168734739914636873182648264853849493790888427
| null |
{"enantiomorph_pair_index": "None", "index": 4109, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102871-6259-13", "hash": "3675320945404968850913962502206754967769770599792215488510795764574224761633928728258207814350833986550178756310562462553904116250925229421383491715517245", "id": "MD_3675320945404968850913962"}
|
PO_7188657630707398042425686
|
7188657630707398042425686351881705418190129993355936505421797308152879539924608954678600641558004260198750162031297587670400738135126742982760713515525412
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3825587321632724804547642
|
3825587321632724804547642946648601388603170030500993649099278834247558205515323270027361347032538949345558605706709165905039451631944103301763445642072005
|
7633756655950519299968715303183148446033104646470243011258934272645493163888346905928185126810360961812974586799767534436088529661947684267627212866591879
|
[
[
2.4744237986078197,
0,
0.07499452302166025
],
[
0.3399601858344111,
3.7214447834907887,
1.2574514719768048
],
[
0,
0,
6.172407350119014
]
] |
[
[
0.50152593,
2.22977014,
0.91918812
],
[
1.69519795,
2.03318888,
6.22397652
],
[
2.21061981,
2.60262319,
3.72287237
],
[
1.23328702,
0.53847739,
4.28014163
],
[
0.35028235,
3.65341443,
1.39397959
],
[
1.33344622,
0.63163126,
5.74644249
],
[
0.81540027,
1.09653852,
1.97671954
],
[
1.86972873,
2.9939848,
5.12067572
],
[
2.10103728,
0.20709944,
1.71915013
],
[
0.97729773,
1.70057444,
3.38442924
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4110"
] | null |
data/MD/8521/MD_1290722022086993376078521.json
| null |
10684130454501884081090294607128178671343851002507910044861291193685504031943301346496433636171986364142114441353097889886135664341656192090616428127228348
| null |
{"enantiomorph_pair_index": "None", "index": 4110, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92150-2826-16", "hash": "12907220220869933760785213820162945712608542533676527524690180351268333402051176211388955798267905087837606199316595787253714261501774589289616057425269013", "id": "MD_1290722022086993376078521"}
|
PO_5427281497393350651326039
|
5427281497393350651326039964580789813954195058199011556219388489054029879218221007607667527644945851023913176945107821764777955174064470031813052750956508
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5781213393078999343100214
|
5781213393078999343100214312664068240570873043285495571402468094597954330031182635250879090483296766899174518343141431896430940072204899182872908013394129
|
9410728023137711879140064080645462713742047182910132933741067588311215469369400768286807280560569027550722000433480273989627592023078126860594205393041640
|
[
[
4.207859774819242,
0,
-0.13105008759309786
],
[
-2.0567095671141042,
3.628084918281952,
-0.6858444417833637
],
[
0,
0,
4.59552
]
] |
[
[
2.36033,
3.0978657,
3.12586417
],
[
0.23734213,
2.00489964,
3.85774054
],
[
-0.20674537,
2.09985091,
0.71149895
],
[
-0.37665313,
3.13309484,
3.06461204
],
[
2.41211173,
0.80672536,
4.14818605
],
[
0.06711519,
3.03606418,
1.61099127
],
[
3.06409922,
1.07161286,
0.86097917
],
[
3.05869031,
0.43836057,
2.01826163
],
[
3.71315024,
0.70255844,
3.32253617
],
[
1.70795554,
2.03993131,
3.66015677
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4111"
] | null |
data/MD/9009/MD_1808819699999348121939009.json
| null |
10868158101193040720492359287795101341333349906588294348340308183858176819014749000506006398819293029069068223321163958970913191626018645865680495395177537
| null |
{"enantiomorph_pair_index": "None", "index": 4111, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157672-8945-22", "hash": "180881969999934812193900910002874717367050346786759549927878716508180498658954869294116057486125207270303884387238053815057968530337142419881577280394868", "id": "MD_1808819699999348121939009"}
|
PO_2965489278419589681201066
|
296548927841958968120106666319694796850789085674837734778570744095921999455915048418397491590152574035691517433742230411295906014270845673392753667952904
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7026972518943388619875965
|
7026972518943388619875965219125839288237183788156810271751260164967506221247832502472626395938646302694025099369827777049227284361836587505085027778034628
|
1258576241423996077447344207332320496485635769746774700133073055008493223724041050507255228874720277824274162807821143427507174620465709229488852988880711
|
[
[
2.9256110095604106,
0,
0.19809633221974307
],
[
1.3139169690464754,
3.1060432623320526,
1.3728075390867365
],
[
0,
0,
4.81718314905923
]
] |
[
[
1.34836198,
0.66789065,
1.45625765
],
[
2.32255678,
2.91792842,
3.93357343
],
[
1.07880318,
0.00367582,
0.2371588
],
[
1.85891786,
1.84507881,
1.98005401
],
[
1.27903812,
0.47558194,
3.77969407
],
[
1.8135728,
1.74000562,
3.40854671
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4112"
] | null |
data/MD/2592/MD_4779025031736892748302592.json
| null |
5959759515655608207989879824458974113421214723048597754752765742067416121974987933580405640839347335042136897975645718375618619020532410968384283652958076
| null |
{"enantiomorph_pair_index": "None", "index": 4112, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126169-9026-36", "hash": "4779025031736892748302592076090199024560696850687834944629437734576098220051596568112559438765167366297614025313060873579553062741277058513260311314521548", "id": "MD_4779025031736892748302592"}
|
PO_9166031804877435570836625
|
9166031804877435570836625823584889305202275742038750637228579973274780206525798035292280216609784526948143887564854192566122563227073864056964190329726457
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8995745495154720982054569
|
899574549515472098205456937536646002819549307941265785279153647504132172682598671158856969881643386897012699400241518021049888454456170157463928236408647
|
12256572953751281768623972444400180093596818465051919374255587965264443805887182650928197007678032619003830681126448799464548558517044448601220929782935631
|
[
[
2.9687695183828846,
0,
-0.20487004568911305
],
[
-1.4663380227409872,
4.4424540118414155,
-1.0821653054871336
],
[
0,
0,
8.557201397930982
]
] |
[
[
1.69815932,
1.80053825,
4.50356499
],
[
1.52292505,
3.91268551,
-1.0100916
],
[
-0.51375158,
3.24236042,
1.39924359
],
[
2.20565515,
2.28355055,
2.19310517
],
[
2.00614217,
0.94172873,
1.85724334
],
[
0.81953057,
0.0005538,
6.49964617
],
[
1.83509719,
1.58703555,
-0.43890858
],
[
-0.8730197,
2.71232906,
3.73035346
],
[
1.47517492,
0.06199049,
2.82194535
],
[
1.39465981,
0.47602183,
4.16487442
],
[
1.5943055,
2.21977535,
5.84019932
],
[
-0.56594554,
4.03575925,
4.07107958
],
[
1.34361898,
1.26218524,
6.83931573
],
[
1.79374263,
3.55913814,
6.1784925
],
[
2.27677914,
0.5844202,
0.48984883
],
[
1.96440908,
2.91392931,
-0.08287299
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4113"
] | null |
data/MD/0246/MD_1190109293836743877100246.json
| null |
9522858863315644695043833311925267781372900907906294296526394502333373990345494079970558325121989280940060399517181251071999980042536797687325778678816115
| null |
{"enantiomorph_pair_index": "None", "index": 4113, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-56505-7826-10", "hash": "11901092938367438771002460958178231599696429362046949830557576322289232585406387406086955733908871167098216689982443432123697782559695710100609588099861661", "id": "MD_1190109293836743877100246"}
|
PO_3008905444311727363701906
|
3008905444311727363701906554941087379136857187168899328056736484896713118836661552925140161502142641495728968509314598223756750299007823253749252953522840
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7057660047288645106426916
|
7057660047288645106426916656062589217541095060325173891621232260819918431435656731853951889155071448511419327165579904147699227210964515894829295688207055
|
4837203459879700433164192118795004193912050360957606542161403317373929626263054462136040831417378125768451832030468186385895041534705337807257293264564582
|
[
[
2.4573299802729807,
0,
0.0003113705041434584
],
[
0.003354825487717128,
2.5079217316703786,
0.3513806900804325
],
[
0,
0,
6.40723
]
] |
[
[
0.56497478,
0.3107057,
4.60311617
],
[
0.56607582,
1.22579161,
0.47143872
],
[
0.56589136,
0.57329819,
3.1624719
],
[
1.79471143,
0.73431326,
2.50249325
],
[
0.56636923,
1.47478332,
5.43507461
],
[
1.79470652,
1.06928722,
1.13056159
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4114"
] | null |
data/MD/1486/MD_1404321641080460407511486.json
| null |
3561200907421756953520138432870471215461526657101375818884569544842155569494428928619055391831754315101710051264002349157659813978179194161190465262076266
| null |
{"enantiomorph_pair_index": "None", "index": 4114, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184050-397-5", "hash": "1404321641080460407511486004744719271850058158468474280470431314375267189626994411639828847891046891863168761541719324428524792741507529883649361836684901", "id": "MD_1404321641080460407511486"}
|
PO_7150142219699697090748843
|
7150142219699697090748843096631814652531186633989173642541988742701341074680139877073634686597340357063114517642727717348231038886923080864819573185846659
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7705061491855918522754027
|
770506149185591852275402732956105816647348369786043616717287057761000108864898283606476590243198402944600068108415333295666301115376370800037144705306096
|
11640949004342268173117108453546529861768935471574496564134536532302519550818801588618919974631201321949969796118824812830853064185497885095806657867322373
|
[
[
3.8173206892894127,
0,
-0.07095093743565774
],
[
-1.3674977864232325,
3.603603666575128,
-1.6032333512230381
],
[
0,
0,
4.25115
]
] |
[
[
1.94392676,
2.97389717,
0.51728525
],
[
2.52645397,
1.15181674,
3.55198265
],
[
1.15386651,
3.43594399,
1.55928675
],
[
0.81666632,
1.15484777,
1.25111266
],
[
0.39376671,
2.2947608,
2.06414118
],
[
-0.95418772,
3.43351426,
-0.32413654
],
[
-0.53528551,
2.29273817,
3.11353389
],
[
1.74411745,
1.61549945,
0.34692413
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4115"
] | null |
data/MD/7510/MD_6884666796697394485947510.json
| null |
416246494675080287363924125329278064362967975752498491665579779451766790693386482989456776906348712160295694688069699325904154315054932885846605481688378
| null |
{"enantiomorph_pair_index": "None", "index": 4115, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-9597-1186-53", "hash": "6884666796697394485947510594452217363576474850195109219737793643881908434492442601724647287171975203026420831264901954588783200640534644418701686480742869", "id": "MD_6884666796697394485947510"}
|
PO_1223756587480774392583052
|
12237565874807743925830528840984550768429791300219051680029182908920204032158697393803942840721216138833501763998767375306559963664926751684389437139339500
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5825970311884115415985318
|
5825970311884115415985318702565157973611303017362144199816600495421706089701935418037634641367782326644498335776475964736376915144448737408501745972123635
|
10864276520966640209318492262268813026596715254032800839008132599104781231940559503266817573414868969158686653059279781396004789617268699755320230674968227
|
[
[
2.485101328875581,
0,
0.060184500669358015
],
[
1.0138806533805584,
6.855830833494187,
0.6773419007952223
],
[
0,
0,
6.980278209807903
]
] |
[
[
1.03734371,
2.35971884,
0.9126456
],
[
2.27078402,
1.68822915,
1.45442702
],
[
2.13117835,
0.0429319,
6.67814038
],
[
2.23681889,
1.64155822,
2.95236701
],
[
2.26734913,
0.22401057,
1.18667963
],
[
2.42541515,
4.96754614,
4.36651855
],
[
2.0543221,
6.64142494,
2.62720965
],
[
2.31644403,
3.01058865,
3.38022391
],
[
1.03779834,
0.2701534,
4.59506292
],
[
0.97712182,
0.80823883,
3.21620385
],
[
2.08803384,
3.15075097,
6.00823257
],
[
1.22793066,
3.82649306,
1.33560301
],
[
0.90754794,
0.77944126,
6.01231471
],
[
0.89321003,
2.32215505,
6.37828649
],
[
1.65225373,
4.5365601,
6.98092714
],
[
2.29730645,
3.60470042,
4.62050025
],
[
2.24248391,
5.27363129,
3.04224375
],
[
2.39102048,
4.04275442,
2.2582638
],
[
2.60079955,
5.87376378,
5.37995924
],
[
2.9196366,
5.42555794,
6.75247482
]
] |
[
true,
true,
true
] |
C20
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4116"
] | null |
data/MD/6788/MD_8342955281493016111176788.json
| null |
4425722391294954309529971702643085462072966740060022586765296032633035960044317449185522603635434508431752312817883688154728274826459147279499223519487300
| null |
{"enantiomorph_pair_index": "None", "index": 4116, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-137449-8558-14", "hash": "8342955281493016111176788227366279966792595694277210308541705504791982672782743319714920241825799551169227743791586890949355329176064025908779684835155572", "id": "MD_8342955281493016111176788"}
|
PO_1061547947158225533752381
|
10615479471582255337523813320582708377886370157495313386853451506229501650249326030223957145058672989351803334635600413265143837975138039236059677161035749
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8358222691235882854123465
|
8358222691235882854123465821087284856628892773046788911305997675855075817036009771068997996316751512480698047733347247124322519726146839524691776397213795
|
11209021065438722629324643204732243733957485349243635382159638774475159304956336396410301975480759467113747199296746716692186654955450981486772743732772148
|
[
[
2.431577735251196,
0,
0.2226494552669411
],
[
0.3835637672567592,
4.925855906993441,
1.4088235198156023
],
[
0,
0,
7.397684824362903
]
] |
[
[
0.35709084,
4.56745723,
8.65711192
],
[
2.29997107,
1.97652535,
6.01380544
],
[
1.98887098,
3.96207082,
6.71184758
],
[
1.23461928,
1.49999878,
1.24500171
],
[
2.23008333,
3.34561345,
5.37265219
],
[
1.17207472,
0.51705877,
7.50294765
],
[
2.44252444,
2.06374496,
1.73960702
],
[
1.08780105,
3.52211977,
4.49090373
],
[
0.67170278,
4.12896966,
7.25253023
],
[
1.20501577,
3.48025645,
3.17940406
],
[
2.49724546,
3.39182103,
2.48581136
],
[
1.07896131,
1.44986042,
6.31908816
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4117"
] | null |
data/MD/7042/MD_9825771753739827819127042.json
| null |
2267470531883563232860345883927391963909986932685313625133778403690636607783278301208577889134621265743085291936240161798228266062036076398850084246949999
| null |
{"enantiomorph_pair_index": "None", "index": 4117, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-134183-9440-23", "hash": "9825771753739827819127042876263643384332359986484067978970166762504157642463063762025561186192443114667233219253168973809879829009073489267764964798830409", "id": "MD_9825771753739827819127042"}
|
PO_7930078215272419893669987
|
7930078215272419893669987891441645574046684072309104831022065599500179283966973139110062414489236259308088504900807448733824864293200626245499741784489502
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4460188413744866238851191
|
4460188413744866238851191213988721762239992095662740164816997452909028841185193054171685826350877422181638647858190688699088906191010131550146822181579573
|
4299784613198838993091685473161222487891358903539585073160319848699944916308108848586028390380171044513800031588433220955082335208404311538655060802553690
|
[
[
2.4620299575476894,
0,
-0.00045720643426227895
],
[
-1.2305166521356126,
4.224301929687697,
-1.5888103027591929
],
[
0,
0,
6.37456
]
] |
[
[
0.18563361,
2.91861773,
0.04250061
],
[
0.12700516,
0.29211681,
3.11367231
],
[
1.54076734,
1.08124311,
1.11811861
],
[
-0.70977754,
2.65296916,
3.49692402
],
[
0.42413765,
3.94491129,
-1.09357361
],
[
0.18596468,
3.63049422,
1.44427935
],
[
0.92349444,
1.07300716,
5.15762036
],
[
-0.30690383,
1.26005583,
4.28606067
],
[
0.31083552,
1.24972466,
1.95970803
],
[
1.35831137,
2.03343325,
-0.03940502
],
[
-0.71199741,
3.90485553,
4.36750594
],
[
0.42537401,
2.60752214,
2.58248754
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4118"
] | null |
data/MD/0082/MD_2905447054301144407070082.json
| null |
955394405434501340208088289292628253016406655803692759798250334237588258339037563691226897155593038653281419320911848377609460614205634778083737116159719
| null |
{"enantiomorph_pair_index": 2856, "index": 4118, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148284-9021-7", "hash": "2905447054301144407070082991944002822291706405004702229141943903401849751802276741731090149173964239706219792909014553163322709348040657660407703836696908", "id": "MD_2905447054301144407070082"}
|
PO_4699948151586635014684972
|
4699948151586635014684972409570565203500810844713677697523895823351853709390563946555573536492378240034064934080546732954249084935986907153782937737449016
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2428103944340469476261651
|
2428103944340469476261651574840978011903953817574278263961668994716198456921991282155000532365349258837176185821447353445364024981525902895083671540092275
|
9352432327975190415247365448528524623752733138074975010211822527344871527455868674881301728506549295753419300105032845423077125926850688021266581659866222
|
[
[
3.3389018298102036,
0,
0.3717208519710363
],
[
1.5165412247401455,
4.632994848141161,
0.14915984600793886
],
[
0,
0,
5.102894847283352
]
] |
[
[
1.69852694,
3.72198484,
3.31837967
],
[
3.04209365,
0.57266471,
1.70862776
],
[
0.58930139,
1.51013528,
3.42881708
],
[
0.19256222,
0.37394819,
2.60336814
],
[
1.40603397,
1.21504358,
4.68425254
],
[
3.16819894,
4.43039486,
5.12329261
],
[
1.04045311,
2.67579113,
2.64779051
],
[
3.49321558,
1.73628816,
0.92681158
],
[
3.92828032,
4.15163493,
1.17580119
],
[
2.45256427,
3.44886984,
4.47739435
],
[
2.67432326,
2.03313804,
4.77475879
],
[
3.91019234,
2.86848911,
1.7460125
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4119"
] | null |
data/MD/8444/MD_1022373949670940667528444.json
| null |
7579945123214229919410414966107106489311704504173009233002365821954593158286098660298367049911962813089454683524221883601310519898475732046674777329317592
| null |
{"enantiomorph_pair_index": "None", "index": 4119, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47625-6113-21", "hash": "10223739496709406675284446934608719102961461796929119519357793435214338526531422240923716509003749348814576069542323569460949164062115743243337019418323912", "id": "MD_1022373949670940667528444"}
|
PO_1266068668198046298013601
|
12660686681980462980136016322190992428715694168719718055165836653575958588278825632596484309415410115005300254741322402891992334935971473932151027856539748
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1200825478113071201252828
|
1200825478113071201252828527313595093435970220258521091445788294339983818848628418354862736024406122287154180021112140539644864654632544192798758080359507
|
5245636406885937938981455583691873908183595905060265730317626712112354132214513936083799129049095551049983377088897755471366379430514999091489009961940773
|
[
[
3.1921168047401136,
0,
-0.8131148180889135
],
[
-1.5048432696922398,
3.2238816675968867,
-1.2805899070782663
],
[
0,
0,
4.206736969256565
]
] |
[
[
2.15216844,
0.84111208,
-0.10528299
],
[
-0.47741971,
1.91565815,
2.8143645
],
[
0.08487274,
2.99043327,
0.71427408
],
[
-0.48385557,
1.91954979,
1.4121041
],
[
0.07859687,
2.99411027,
-0.68804287
],
[
2.14573259,
0.84500373,
2.69919358
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4120"
] | null |
data/MD/2446/MD_9065384088367094501832446.json
| null |
3567043629688361425669214481990568059734141027192634731598523287774897630691364801487811452323683350334753394635252927020959694606993047025069679713209917
| null |
{"enantiomorph_pair_index": "None", "index": 4120, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170370-9311-36", "hash": "90653840883670945018324466223364962093592229974707345705759924136174007917070908740331913178967579448950632556276033949809517654874153780963606006827605", "id": "MD_9065384088367094501832446"}
|
PO_7585196247531828565595223
|
7585196247531828565595223733128065772807763736943850037083926085242867036515339516935330496972834608984323271045251189689205980026260772338472132161050358
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6959720036270683620198489
|
6959720036270683620198489270220418655408134464849782664243059864995420030313424371566806674164332443667570477181152909853735525919154727907167730595183174
|
2631357652819893185000947264135843233154899062109699866368815073102832507654839153677360261013571214534144792314612744222262808055112501473743078693886329
|
[
[
2.514789017248003,
0,
0.24934252170222088
],
[
1.1235845348117552,
4.419063379084863,
0.8459030103204093
],
[
0,
0,
9.658960144944347
]
] |
[
[
2.56396998,
3.55377007,
9.14707016
],
[
1.54902345,
0.18802841,
7.23233225
],
[
1.51393431,
4.28452902,
7.14648098
],
[
1.21343706,
3.55127184,
9.87526463
],
[
0.44696705,
1.54019384,
3.18629802
],
[
1.39848302,
1.72495647,
7.69255926
],
[
2.48843512,
4.08397871,
4.88678759
],
[
2.46409078,
1.50089913,
10.10011042
],
[
2.6921348,
2.81560539,
5.72643755
],
[
1.42176261,
2.82585603,
6.54295328
],
[
0.8076623,
0.53815407,
5.08386606
],
[
2.91977728,
1.70520984,
4.84321375
],
[
1.18517476,
3.84414946,
2.53102285
],
[
2.58569184,
2.04303256,
8.6421886
],
[
1.13370721,
2.18319447,
0.8677584
],
[
2.53298024,
0.07807323,
0.72804281
],
[
0.17351234,
0.02960012,
3.0396469
],
[
0.95389604,
2.45471538,
2.30250063
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4121"
] | null |
data/MD/0788/MD_2441821089692345233180788.json
| null |
12808681825532960686298519789336687706650028947014363030357983890411372893551520333572343656271729183292549638409063085495067398151804098612293276463177010
| null |
{"enantiomorph_pair_index": "None", "index": 4121, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-101109-4189-67", "hash": "2441821089692345233180788770189177499007902456127309005285290909505247442895891939550688209325191392349366439127569145028534217633279363123446994979211418", "id": "MD_2441821089692345233180788"}
|
PO_1268305271951658630564327
|
12683052719516586305643279256253533231193331619612820739466141741357004544551694887903384647161762529325797149822766455620248773760976466194579548576750019
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5330722932269573506048673
|
5330722932269573506048673815644408017168217789471149579302891407262909444130089500045876694254978022531330275991094667535518719073663930059055271325474575
|
4329048406466952124044665446486585713116799828265341718471920743559825408386646823835663948649108539606916790184699496831472648333699424308178487943617384
|
[
[
3.339137437576911,
0,
-0.538685538206011
],
[
-1.4712301925755895,
3.2833960919234615,
-0.49055538850323493
],
[
0,
0,
4.02818
]
] |
[
[
1.85066008,
1.27530568,
1.67963822
],
[
1.2892586,
2.53074997,
1.49409837
],
[
0.03686986,
0.13583311,
3.4683157
],
[
0.33638593,
3.23310376,
0.71930884
],
[
-0.48064472,
2.71753604,
-0.27591989
],
[
-0.52004383,
1.39323598,
3.28073625
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4122"
] | null |
data/MD/3521/MD_1129295659537058557753521.json
| null |
8122873416577700672857762764919151105958586132508081035566228796697365255667167544334672807224631202072567269461763589690581868992551061323032113192810982
| null |
{"enantiomorph_pair_index": "None", "index": 4122, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-28232-5757-19", "hash": "11292956595370585577535213962871789614623379176281684993949806716104340629163479063509469426372217138546816826322007408241676789691128990180748525489683052", "id": "MD_1129295659537058557753521"}
|
PO_1081528915119093194884174
|
10815289151190931948841745629640278982582936943373660961959339355690529066969264426866290892129250597015191270693140346016792629748041732127358066405259656
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1067886269546930343837479
|
10678862695469303438374795214145920408801831265859019608563465385972876696458375415835708436235606891678457584778577515329734771408191170699788544539736474
|
5615520901594495487088288345468363513045847920342393309105255675180898110556614780359643215080295369508868079766376691423571754430729499263836113557342447
|
[
[
2.4664299456907117,
0,
0.0005175906799603846
],
[
1.2327210875704142,
3.6898089410982973,
0.32903569548786377
],
[
0,
0,
8.383832800554897
]
] |
[
[
1.57754151,
1.82039012,
0.3369695
],
[
1.57589042,
0.32200391,
4.04324522
],
[
1.57999578,
0.25213431,
5.50763088
],
[
1.57707962,
0.44720104,
8.31040925
],
[
2.80950244,
1.97152237,
1.20913345
],
[
0.33926449,
0.4364865,
1.9187242
],
[
0.34523425,
0.23339724,
7.50323187
],
[
2.81080963,
2.39870848,
6.54489374
],
[
0.34173002,
0.37050766,
3.38151165
],
[
1.57669885,
2.54885087,
7.41544046
],
[
0.34612003,
0.90192129,
6.12939332
],
[
2.8068703,
3.46832299,
1.62884946
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4123"
] | null |
data/MD/2070/MD_1285585132365532781872070.json
| null |
765353176668794806472791562668174345488645077569501887118715528702310165091657532101161474199784277576326278091760240033385771257439724777768726488123831
| null |
{"enantiomorph_pair_index": "None", "index": 4123, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13642-3422-24", "hash": "12855851323655327818720701881010540427943925030096355374700349509680194820796830400184362257482341663174231131043824144935095055800742615169405089237298704", "id": "MD_1285585132365532781872070"}
|
PO_1463814321557032256601996
|
1463814321557032256601996803762583172238200524569905009808918281126093129305286184883993356500928466303065699526824165960503839511511258125370526428649119
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1249888805188424419916760
|
12498888051884244199167602348471900324658143685498538698289851084016112445600538264623598659415439828717064833149226274086124158908071774685430396647981418
|
9242294990082532427509403278695865707665534283053516119559766953881156622781270449652367297628624464608085758197622945614273191940981289010155846873974736
|
[
[
2.4116559166689027,
0,
0.30812485650443056
],
[
0.58881870911197,
4.133073856066081,
0.4597652537535144
],
[
0,
0,
4.41303
]
] |
[
[
1.5027952,
3.96158779,
2.71311435
],
[
0.64156949,
1.6678262,
4.3501252
],
[
2.05257241,
0.28958965,
2.93207272
],
[
1.6412165,
3.04432429,
1.66617592
],
[
0.50314819,
2.58508965,
0.98403357
],
[
1.91462952,
1.20675048,
3.97952648
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4124"
] | null |
data/MD/2981/MD_4105559955905728460422981.json
| null |
5144770165827350200722385713428315932950841399204864773609635849868793220666112304997649202698051088771190673665753521948118634259027266113237016596801729
| null |
{"enantiomorph_pair_index": "None", "index": 4124, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-172939-8068-39", "hash": "4105559955905728460422981930975534786047955673433959782816698933386268967806101821693948244079397322068981148440770359821643541903853630719714893681419330", "id": "MD_4105559955905728460422981"}
|
PO_1800829658278904531626452
|
1800829658278904531626452609494189160424402205246728757335029649084531245943826662397845449334268499651887161002148946199552309163547320208571448518872728
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1482900182620616559529927
|
1482900182620616559529927579088094362896927465476781802459846689825178918701749741627598211303098471351418858206260050211167404953272911754526833101339324
|
10663937955234392515308950044502181107134733705131810421812638969602672189599114437214488502932593509231527094828972612452945305367463241657882895476833870
|
[
[
2.442702488452641,
0,
-0.44098951122138264
],
[
-0.1275500806743788,
5.988864698924436,
-0.693733567370566
],
[
0,
0,
6.970848648829734
]
] |
[
[
0.51349051,
3.10324122,
-0.31310451
],
[
0.2121822,
0.17568239,
4.9714271
],
[
0.5135595,
4.56896656,
-0.34233507
],
[
0.68756969,
1.1573284,
0.67990916
],
[
-0.01385226,
4.64603744,
3.71066026
],
[
0.75021548,
2.58275707,
1.01180751
],
[
1.37224962,
2.41172084,
4.43122549
],
[
2.10731128,
2.8400593,
1.5509814
],
[
1.63806453,
2.45819851,
5.89650275
],
[
0.80432531,
5.03959784,
1.28399409
],
[
0.07345127,
1.59424207,
4.24025511
],
[
0.93722916,
0.63007121,
2.04962976
],
[
1.32896239,
4.00782827,
4.16829813
],
[
2.15469376,
4.42389225,
1.76975973
],
[
1.58394155,
4.82677252,
5.56584664
],
[
1.76028286,
1.11739944,
-0.36749562
],
[
1.58453945,
0.11779618,
5.59885208
],
[
2.25968772,
1.37177072,
2.37338289
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4125"
] | null |
data/MD/3748/MD_1103904952573663213633748.json
| null |
5884385355483194144282426915264356195299226423383871683516350531571981543383839637370506943548656482905759476361540089109342447540763600568251760331130978
| null |
{"enantiomorph_pair_index": "None", "index": 4125, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-127277-9311-12", "hash": "11039049525736632136337486144554431055955624394102536925094457606187698652762533842407802098772630905138664150536368668912187070497142369187868458170974100", "id": "MD_1103904952573663213633748"}
|
PO_3234102496508729230299961
|
3234102496508729230299961952415825554725019756640165615822386235535960482203270037401504672369621906894581842500069042294646158326342422826234044473858937
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1056567590772692170567500
|
10565675907726921705675007715816046006353277529227100454643997500883307441188486863497890285955466513508418275959039546809786320781997300221945529353833782
|
10603857320683917800989704858808635878108927999418785773304921992152200941475228173901522915135077219337048186491365635462301024516092162358554650394954328
|
[
[
3.3726931356659042,
0,
0.3449743421358888
],
[
1.010558447982647,
3.8474778763743065,
0.7943802495890262
],
[
0,
0,
8.766674667855874
]
] |
[
[
1.34822544,
1.05613387,
7.08866207
],
[
2.08781974,
1.94984635,
8.05584834
],
[
2.5315682,
3.84524765,
1.23027561
],
[
2.02477474,
0.17974516,
6.15187559
],
[
2.93284672,
1.32056641,
1.62280246
],
[
2.00921841,
0.61710925,
3.77900095
],
[
1.01703641,
0.11191174,
4.85280623
],
[
0.98675854,
2.7869752,
2.58793301
],
[
1.64347982,
1.24197309,
2.48590797
],
[
2.61730813,
0.96322086,
9.00383286
],
[
3.29276505,
2.74610844,
7.58980427
],
[
1.42877516,
2.66251202,
5.14068818
],
[
0.7035618,
0.33792256,
1.63067418
],
[
0.49420534,
0.26247406,
8.06004731
],
[
2.6281776,
1.8227166,
4.60610546
],
[
3.70547412,
2.94177577,
4.30209207
],
[
3.49196788,
2.65423305,
1.51071503
],
[
0.92749783,
2.80913324,
8.51402011
],
[
3.22576144,
0.9891699,
5.6728675
],
[
0.59286053,
1.92463709,
6.21474105
]
] |
[
true,
true,
true
] |
C20
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4126"
] | null |
data/MD/7781/MD_8592497689322040500177781.json
| null |
1314824908842321252720608639595516211437169618112016264359626761948788660663530718799266178562693725987145563417713575921442978316845626500906142385650792
| null |
{"enantiomorph_pair_index": "None", "index": 4126, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106089-2361-25", "hash": "8592497689322040500177781283364349729111591661969048125800245401305033247528295762420308672488605931649316760214637380776717077128245516381156277934469046", "id": "MD_8592497689322040500177781"}
|
PO_7616100213987913012620353
|
7616100213987913012620353901595639052428337288831144853073437612422296843173194739449051241011777671578788926484743563635434105639119149741157750960287094
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8132599015239508008343885
|
8132599015239508008343885481301275917405482904014635739886474662537347993500936159228020445072747051271892731861314893195726989074962744511450309597202329
|
3314855026184971002894492939449950920906920286695835714056385448504294208016000311493452677951195775043189307494823809260416147603102223974390832593396783
|
[
[
2.3887074226277196,
0,
0.489716899017419
],
[
-0.540252059555025,
4.972166121383677,
2.6402961573298844
],
[
0,
0,
6.05546
]
] |
[
[
1.81665624,
2.97381179,
2.97535075
],
[
-0.32747671,
3.5976809,
7.41336398
],
[
1.59606888,
0.48844874,
4.08399984
],
[
0.4288848,
1.12412432,
3.69176952
],
[
1.28143958,
3.41042107,
5.61509324
],
[
1.00906123,
3.98649216,
6.96889292
],
[
0.20683368,
3.19700069,
4.76953549
],
[
0.47857246,
2.59604535,
3.42729222
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4127"
] | null |
data/MD/6002/MD_1218785574748434641296002.json
| null |
1395469715661337295155706397030299095015714269710907852507365524117703624999037986656212166949351634324167253594933145525928751322809735428733263525091270
| null |
{"enantiomorph_pair_index": "None", "index": 4127, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-9630-678-11", "hash": "1218785574748434641296002117035796473458687211428475997904940587320932934704551917761486931776353867328922514416792759174934614326824372467183678459265227", "id": "MD_1218785574748434641296002"}
|
PO_1077064111421927402050796
|
10770641114219274020507969148375257274858106481931891226660829728552817008979298390438524508441479528778055310521757385508970647404912201226416976756589784
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2349973366734956519454990
|
2349973366734956519454990744349862013471811326432730781852819838768883799330112876490255797592498251107364979184730689909548458740445882492575141224875934
|
10906409284176177383986178024034127929942745811847632333108418433815251212352704625607247767617818288896961137774207132894978693660301624280522402899570235
|
[
[
2.4319416908758216,
0,
0.41041842195502526
],
[
1.2390165898653847,
2.950309086161364,
0.0683711097763663
],
[
0,
0,
7.397457492146436
]
] |
[
[
1.0635348,
1.20214064,
3.32620364
],
[
1.45250871,
1.07117645,
1.05305524
],
[
1.92204706,
1.15496576,
5.63006413
],
[
1.26691828,
2.20371965,
2.14698847
],
[
0.58574653,
1.11937125,
6.14455443
],
[
2.14796153,
1.21453073,
4.3032854
],
[
2.79670411,
1.06109825,
0.48547471
],
[
1.25431409,
0.06889305,
2.23286811
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4128"
] | null |
data/MD/8099/MD_2639621127612026924308099.json
| null |
9616086246405108999349115849583265792463547069670535233604882091041599999316566960107420760425043942251754278186823829212546011071137619855089466176382187
| null |
{"enantiomorph_pair_index": "None", "index": 4128, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142763-5042-36", "hash": "2639621127612026924308099194215300602529555697791316524730448182687528543925833988626013990796976591022455905145583843087062766952577338782688712822751332", "id": "MD_2639621127612026924308099"}
|
PO_3078779656857889412991296
|
3078779656857889412991296976261118407829895256962112190008450377152870961670326528092387696382570199201596041461353099313335194543347506628413786354753007
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1272887056906093992572051
|
12728870569060939925720519883390154275354171990326230871932537754211765350518298991848755338253349498105228296647169103218765575958629484125888545557673687
|
4839663181265887985295289521654118808334090951815331488031118462643126266810451515030911702865842357119160782621176824273709586827024603222347844470466902
|
[
[
3.836758536714423,
0,
-0.193800550693237
],
[
-1.4004467549785726,
3.7047218088892473,
-0.8732518590363098
],
[
0,
0,
5.24425
]
] |
[
[
0.25890309,
0.76507062,
1.32621433
],
[
2.5892392,
2.22931887,
4.1998673
],
[
-0.56500601,
1.83897115,
3.18873057
],
[
1.38570907,
0.25084349,
4.63300457
],
[
0.23702684,
2.98702747,
2.7963195
],
[
1.06188325,
1.91056157,
0.93663024
],
[
-0.89828209,
3.50600509,
-0.52201945
],
[
1.73755855,
1.52624858,
-0.27417532
],
[
1.09019589,
3.11129432,
1.67337821
],
[
3.24730766,
0.63551865,
2.26094547
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4129"
] | null |
data/MD/9141/MD_1261078675822790767169141.json
| null |
8915040758934577361036303964481443294462046715058727174309764386425887213914105990050347089401490767914799323851384711536378979674688144696211781735003667
| null |
{"enantiomorph_pair_index": "None", "index": 4129, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-41312-2882-37", "hash": "12610786758227907671691419498870736411739266919334557467268995218952208513251040615612662004843574053871240488299703765203199578522551180395859220858659490", "id": "MD_1261078675822790767169141"}
|
PO_1132325918746355275277231
|
11323259187463552752772311428204252573410413948453510316708767398971442778488453183366343719807200838409272098246214814909437441510231858308628629987852481
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1334272642898950354055732
|
13342726428989503540557324860405729838070100557364607795177314163254647771580469303635367333128366000192213775345784745827742019556981489157152896824232011
|
5328623915410083046922614124303525035239515989319228886229237474064963330527038659028294552427464134671691454353892159201414826454686149588211854872515811
|
[
[
2.9246780082348276,
0,
-0.7318738742075468
],
[
-1.4694800203184848,
3.267161286080217,
-0.624543195562518
],
[
0,
0,
4.56767
]
] |
[
[
0.65757713,
3.10018951,
3.03172528
],
[
-0.87084232,
1.96347765,
0.60642899
],
[
-1.4287488,
3.21208378,
0.37696684
],
[
0.68413853,
1.78161794,
2.56305455
],
[
0.00639047,
1.26145836,
1.47426923
],
[
1.56678379,
1.08048899,
3.42706109
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4130"
] | null |
data/MD/1421/MD_8434620894781589492751421.json
| null |
6340835084522006899527185404438201704828964789470902366968822063812040385084224518092837573601601861008414833243383753569407537651593421864979128369186927
| null |
{"enantiomorph_pair_index": "None", "index": 4130, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176644-8612-2", "hash": "8434620894781589492751421382237014002477092143725335057281047146412620696644008605369472164470719056142181793541911860276795619728715569463580774126982926", "id": "MD_8434620894781589492751421"}
|
PO_7093488822926494924011151
|
7093488822926494924011151542584300301426041255797525468904440866809826726258358910936034888140822140967333737759896451401954987076578252302781264635731691
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9643722474039129636142772
|
9643722474039129636142772595849785290029174134549707631688012483992035032197229792162127951823216709027959341558567652598502632410185435663009093399393143
|
10612319902338089533547334375659331400228651834706151287044827809081966372629163194161217764499620833828015550847964953391321798535307912903080269239440808
|
[
[
2.4172101330607356,
0,
-0.24044000828132983
],
[
-1.2303731642583549,
2.092398913582095,
-0.10256175268273764
],
[
0,
0,
8.44242
]
] |
[
[
1.68587442,
0.09207244,
3.98927246
],
[
2.00898051,
0.53449774,
6.71930966
],
[
0.46840911,
0.78962147,
4.03081174
],
[
-0.4232239,
1.93012218,
6.81099963
],
[
1.0976273,
1.44908373,
1.01833394
],
[
-0.10329967,
0.75091211,
1.21116707
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4131"
] | null |
data/MD/0298/MD_1142928494367540526080298.json
| null |
395507560103910236297465250435067589042303176825772804543459488202894076003310153243079903333153378111462658196768080327548240814821716946656105509604294
| null |
{"enantiomorph_pair_index": "None", "index": 4131, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170350-1491-29", "hash": "11429284943675405260802989992927508044976444860930552351797592664109358861383165100893554210446051521780362808271877570525192062972500942446730062541950475", "id": "MD_1142928494367540526080298"}
|
PO_1338779399856526275119943
|
13387793998565262751199434773256562283339861591602759573516680922012990956825222047420522731148489955486694413630844397569359156707679435659701315179069468
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9778596449734266517516952
|
9778596449734266517516952074090097452336051922641488236711746521530937226242874738088139222433166159409665094115785070172028879470341250623519422331892953
|
1895923358882805997938634043437876581544222246319643567905380084184506808709609208164775080683856976966072122574143190094337528217378059798781281812275420
|
[
[
2.702736904737923,
0,
0.05162999775005598
],
[
0.4755238712422251,
3.3421089407874756,
1.3748731588641845
],
[
0,
0,
4.81022
]
] |
[
[
0.22185385,
0.20391416,
1.92092126
],
[
0.19741251,
0.01071681,
4.2395355
],
[
0.40615091,
1.48202836,
2.44707495
],
[
0.39192774,
1.36193072,
3.87366726
],
[
0.59892077,
2.83319582,
2.08007616
],
[
0.57379646,
2.64018749,
4.39930013
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4132"
] | null |
data/MD/6310/MD_9779692850695574134106310.json
| null |
255020415254705623523229262832199833811068362888294626381074558853424475305276778158918371257605822215735837459943288978838806628662276632337134452638901
| null |
{"enantiomorph_pair_index": "None", "index": 4132, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72714-6010-5", "hash": "9779692850695574134106310888249281922544345444621384366292193894664486779532765423703032413319624594282568342894902146931715108899929058699894801644919600", "id": "MD_9779692850695574134106310"}
|
PO_1197800814959140641606217
|
11978008149591406416062176001365820826592997651180386645199563022658147223393197183193354710839661138041405972422765875825082580674268186934531575084083915
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1601970023883548657064199
|
1601970023883548657064199991037691986135016999557497582516235767964296048198249921602280534180940799343060134514607604986806489386317330245604237230180766
|
2390233440083796242730144372469393503735248327424119574283505430211410939200055097965185274609132923295865660981834402999791700511854479732887662783233500
|
[
[
3.251357301617959,
0,
0.5878948406097635
],
[
0.8039973991538453,
3.832264704599569,
1.6818606387374175
],
[
0,
0,
4.661204642781636
]
] |
[
[
1.05954544,
0.49457641,
3.75316217
],
[
3.04357693,
2.50525863,
4.79133264
],
[
0.36503716,
1.61046506,
3.31649356
],
[
2.26904889,
3.71151223,
1.95584602
],
[
3.02996708,
2.51704476,
1.58406628
],
[
0.39026451,
1.59697142,
1.86230021
],
[
1.14950711,
0.40166399,
1.49425527
],
[
2.32408482,
3.60931232,
4.36158454
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4133"
] | null |
data/MD/9974/MD_1074320753759167652609974.json
| null |
7089456669417076211157278979123511279152662394586436059142188524946480166132288487257354700748729402546666079808883985098906161652230798457068274422186429
| null |
{"enantiomorph_pair_index": "None", "index": 4133, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-9612-1722-2", "hash": "10743207537591676526099748026353684180662737582413978382863061447902120222844245242509017706889073221085780423817442368630592238958105770071354225341074213", "id": "MD_1074320753759167652609974"}
|
PO_8508821196138647233406354
|
8508821196138647233406354144839730529600060661573395811815588134004785062100300186175162437024931440903175286757042014229676255544410645308677021967942533
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3302659991302915497726291
|
3302659991302915497726291451993924249926129978810782289013198127566133345135971401203129715754660919948283879509100851596249071860142699909562931205328047
|
7674174334805699546452442234754105275447537273563889799477275876872632231170749852339654340751655385683039180767918255114693724454455133676058253785996360
|
[
[
2.439314616282741,
0,
-0.3032336572502853
],
[
-0.34004546835462424,
4.751033454250888,
-0.7787661657650258
],
[
0,
0,
7.9201707961078975
]
] |
[
[
0.43249146,
3.30958653,
1.23223444
],
[
1.08915899,
2.56528156,
5.91154267
],
[
1.95675501,
1.63777982,
2.43717861
],
[
1.46899782,
4.74769989,
-0.71678794
],
[
0.66914682,
0.98454303,
0.37245688
],
[
2.02062504,
2.67676988,
3.59318982
],
[
1.51930677,
3.4417915,
0.21479526
],
[
2.33636114,
0.61920057,
4.74045843
],
[
2.13389973,
0.34836069,
3.18704684
],
[
0.7629059,
3.4977924,
3.6310989
],
[
2.24335045,
2.0748261,
4.97844538
],
[
0.63230928,
1.82871226,
1.72032802
],
[
0.56203906,
4.25753786,
2.37766935
],
[
1.13359182,
4.06964399,
5.92686853
],
[
1.13291817,
2.20352908,
7.3403759
],
[
0.86181009,
4.63378888,
4.60403031
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4134"
] | null |
data/MD/9924/MD_1187773901901514442039924.json
| null |
2128357993751752716318915666782415529456528772535225137177742348218184661908963330268394038322609976754057455147026008855879047767256449902605833885350243
| null |
{"enantiomorph_pair_index": "None", "index": 4134, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-76038-158-1", "hash": "11877739019015144420399244675439547343191974285208993041496527992882625157216548382472432392429582890968642103224463422988345766848917345834455556563202821", "id": "MD_1187773901901514442039924"}
|
PO_7715998640014572485740003
|
7715998640014572485740003554975305392258377330837155382856464236078464907350556911784706022059435201370045118408951883944924591326290637870510066270676637
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1018307569763132013153527
|
10183075697631320131535273823324762227506866880242448866517249376708513398610881045925386737064042845523590284610941869822437741520468058889315492725531747
|
12849377409536944956321463320158995498026266833696412651778469886224382384033873468135630334609655911337567212287681900746978553643895962835537248312776732
|
[
[
2.4723099967256856,
0,
0.0001272408669673921
],
[
0.00015787774906059562,
2.5444557596922843,
-0.07220313319639661
],
[
0,
0,
7.723292285084733
]
] |
[
[
2.27630848,
0.61763458,
1.49663207
],
[
2.27561989,
0.70453095,
4.97240989
],
[
2.27509645,
0.66510158,
6.34164285
],
[
1.04225973,
1.94348762,
3.23464047
],
[
2.27777677,
1.92035962,
2.36841207
],
[
1.03992748,
0.70009273,
4.17442035
],
[
1.03982291,
0.61207382,
0.69741035
],
[
1.03891683,
0.64867869,
7.0516381
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4135"
] | null |
data/MD/3542/MD_7881274794308846853313542.json
| null |
3166250369051774624755733388422555588996315706078630348465347409755766928273467233206132960636515540814161482421964058698388748182019657902486978431319786
| null |
{"enantiomorph_pair_index": "None", "index": 4135, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-73617-587-21", "hash": "7881274794308846853313542610470055524798961680705211097266640153901912147380726403907737908631830448378683621035877214135497682668759322325044832156706803", "id": "MD_7881274794308846853313542"}
|
PO_1038046459046814858181558
|
10380464590468148581815581870632319147846319179041750698725983682632002737853495384916352752049407988617116956730874843068555180524987937367490695057611665
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7126353313645562785385299
|
7126353313645562785385299566556107232431688076174253415593950339721661338754656389592491221070983872736067167672423356462612165303120323228049170731904196
|
2768992224331724176969605703820576114612052208890869207315420411257324734058964213292413137566028596258088980706027135942916422628344806069055635316269114
|
[
[
2.4627992174283637,
0,
0.0899140046613472
],
[
0.2174840701202709,
4.7484157227278345,
0.5255625300523437
],
[
0,
0,
8.76104046228524
]
] |
[
[
0.51445528,
3.64206772,
3.06655256
],
[
0.61482509,
4.2829471,
4.42021549
],
[
0.47219166,
1.21681121,
4.09873843
],
[
1.54943688,
1.09580742,
8.51154911
],
[
1.67294341,
1.41042111,
5.00924761
],
[
1.80059109,
3.910526,
5.28431493
],
[
1.59721563,
0.1723353,
5.84086178
],
[
1.65599177,
3.45482515,
8.8793559
],
[
1.70624759,
2.14208711,
0.73284639
],
[
1.69940559,
2.5783452,
5.96803041
],
[
0.36194512,
1.1916172,
7.59150117
],
[
0.33646121,
0.07993127,
6.63809486
],
[
0.43264141,
2.48109988,
6.83638963
],
[
0.2836102,
4.66335916,
1.96741743
],
[
1.60117472,
4.59958622,
1.10404175
],
[
0.46763482,
3.5547596,
7.91430553
],
[
0.60753726,
2.0875375,
2.85244755
],
[
1.98081844,
1.62399165,
2.05594476
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4136"
] | null |
data/MD/2029/MD_1173431431915115930202029.json
| null |
11551602799424692936000361946745633471276742501166997005142526979783267604990239501509576584900575394186041905478834776163667055196700139241822538423343570
| null |
{"enantiomorph_pair_index": "None", "index": 4136, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-79946-706-56", "hash": "11734314319151159302020294464450284500226605252609138803307933645185961048814016006108071655267365497257911909122868276702336079670435433670447840626253195", "id": "MD_1173431431915115930202029"}
|
PO_8306615144911197703304175
|
8306615144911197703304175724842300873139216909208528272762034201892364733145564092251418189797723081757062247441942146207445778588768917924337163615212462
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5071599978142766161858068
|
5071599978142766161858068910088921050637072724757746819890621395797088379833009065538043087567954015549019389654988385634829626771569145984561905070584858
|
2972287528789575406170314192634309861270001124024647832605628144695358143984065619899001662558658015331164281432115114995884571895519001069629084594655993
|
[
[
2.4904882374387953,
0,
-0.0029629848131777397
],
[
-1.2430014758689565,
4.041259035844426,
-0.8304960498812536
],
[
0,
0,
7.116931217724589
]
] |
[
[
1.43546116,
0.52428005,
1.72095674
],
[
0.18229731,
2.05523599,
0.22389841
],
[
1.42977685,
1.28118746,
5.36310659
],
[
0.18613183,
3.48588441,
-0.23086592
],
[
0.19616613,
3.91246581,
2.19360365
],
[
0.18406771,
1.4544058,
1.57842296
],
[
0.18909215,
1.06379892,
6.26093424
],
[
1.42826841,
0.26357875,
4.34720124
],
[
0.18023507,
2.90327739,
4.00874692
],
[
1.42688069,
2.67082296,
4.83961198
],
[
0.18994997,
2.56527816,
2.52693409
],
[
-1.05812832,
3.69334878,
5.9954532
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4137"
] | null |
data/MD/4480/MD_4563505369253007232034480.json
| null |
5416676683074306690002967112066285875874374115431506694939157812567037688422603609778393068579825467421821733363619751785501304675177491286338269210252306
| null |
{"enantiomorph_pair_index": "None", "index": 4137, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47644-8979-47", "hash": "4563505369253007232034480293215181826722023370875468937123867877599088770086930185952959307176278510155290509448244342498771818330070160677219203550166436", "id": "MD_4563505369253007232034480"}
|
PO_8971004896336980228955531
|
897100489633698022895553163128126253835494259385511833533140442743675047321583682642073928860712137635687486191732929773599898836934023938982139030737640
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4327810470165361218454926
|
4327810470165361218454926532757654304766890564906319747785783814318098303985468420100848420264107052905092039980015645542263530277382829889856548813939475
|
8382795457362438880771703744648563906259457004035008403808095594938804372120099562378237273114475259424161336916108750611869855523648983255500410049431718
|
[
[
3.9807470609078917,
0,
-0.7843621088008083
],
[
-0.003270784875152459,
3.7656433085680625,
-1.6383422922890307
],
[
0,
0,
4.8444
]
] |
[
[
2.26758588,
0.90637427,
-0.10732194
],
[
1.38426833,
0.09697164,
2.31492011
],
[
1.24643819,
3.71425534,
-1.74512007
],
[
3.81521977,
2.38113394,
-0.83252973
],
[
0.79742656,
3.29968087,
1.83917185
],
[
2.85546924,
1.46954825,
1.06180113
],
[
3.81648463,
2.3829094,
0.61266387
],
[
2.40365579,
1.05103721,
2.31242961
],
[
0.79422637,
3.29897372,
-0.49323489
],
[
2.85228485,
1.46486951,
3.57199338
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4138"
] | null |
data/MD/8117/MD_1106753336906544749668117.json
| null |
5317574715780848547497260692458463244972268763923534934816715826238351346536568760448471290291211947045785763154420864596785147261869562426330452193390350
| null |
{"enantiomorph_pair_index": "None", "index": 4138, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126173-3769-6", "hash": "11067533369065447496681173016472527459110107195544398649968714378511362764331697775204783555093156333315480241697369902520208213865788127017523804362807857", "id": "MD_1106753336906544749668117"}
|
PO_2999936374881985442802023
|
2999936374881985442802023586914602186656114646156525690491154902209671602468035622238267371089034006975335468402250377282101663358251499514749123849595627
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1260681472798186412520458
|
12606814727981864125204587136233995898781164490572638633671690067983266466321581885509242006128456118449503856871349723242740658388207842811081553280564399
|
3308771410949654777281488279177519379950619109473975529114000056579539313549774963309079718410355389093219221807312438127552840078289310564498041420615197
|
[
[
2.435860522971063,
0,
-0.3968737746830098
],
[
-0.5929442477873491,
5.45207421626296,
-0.29739444812659277
],
[
0,
0,
7.526104544340501
]
] |
[
[
0.05063884,
5.12469924,
0.58349668
],
[
0.79339333,
0.50008944,
2.17450594
],
[
0.2630081,
4.98927948,
3.0519816
],
[
0.79615677,
5.33052268,
5.81878288
],
[
-0.11895092,
2.5003449,
3.26903779
],
[
1.73163903,
1.67986601,
0.38541988
],
[
0.01628554,
3.67828761,
2.36204047
],
[
-0.54706625,
5.28200832,
5.3478695
],
[
1.70011585,
0.1737527,
-0.03125249
],
[
1.40045331,
2.57244078,
5.27985314
],
[
0.28048413,
3.71829439,
1.01136196
],
[
2.01569567,
1.35402563,
1.87516705
],
[
1.22762392,
2.52784456,
3.89354793
],
[
0.42262981,
2.46215797,
0.15264064
],
[
1.61690455,
5.08888707,
3.63096195
],
[
0.27374633,
2.64009797,
6.17933139
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4139"
] | null |
data/MD/2714/MD_9903470943488057684622714.json
| null |
515830714848875884992927386845567762050418384220245148713565895506739053095757816533681792991167621287356120950503878313002254677931420402416400500754722
| null |
{"enantiomorph_pair_index": "None", "index": 4139, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102873-2379-24", "hash": "9903470943488057684622714292348529959874969092260899852073980773315217927451959644969227604289154505329656118321794232669424408769417542652395436746207687", "id": "MD_9903470943488057684622714"}
|
PO_5379058499303958082702817
|
5379058499303958082702817808916335877459471321248058685046930988597230438889878500862759907648045378709356476763199303456331890696493586439860362881466652
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6954166665887805633177812
|
6954166665887805633177812042936765070764872393402826898708790646577781370138955027301679868239659043356802283781226202098879827260059493557295934939311922
|
4454024988750543712983257061844704796413801204817106492678663986406070474524686138566952837247673778751704433444528930732078229195361284056096748913445763
|
[
[
2.424696394219749,
0,
-0.25038451221620917
],
[
-0.6709613218501315,
5.002960026093336,
-1.3506961158947968
],
[
0,
0,
5.31072
]
] |
[
[
0.49890955,
2.79002063,
3.54818461
],
[
1.44184593,
0.94890838,
2.45711488
],
[
1.78662712,
3.32190757,
3.82779598
],
[
1.43321909,
0.52076171,
3.92246937
],
[
-0.04153829,
2.87943933,
1.40844864
],
[
0.21767847,
1.82574926,
2.44403197
],
[
1.10306305,
3.46219462,
0.92695659
],
[
0.87499867,
4.74253504,
0.14163312
],
[
-0.42476257,
4.66169782,
-0.60862896
],
[
0.25512621,
0.35397608,
4.71988533
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4140"
] | null |
data/MD/7361/MD_7807790911627901858197361.json
| null |
13086802035988413409819940823845309229612045805341119402251314399459110584626933846051311852977729764512943598928145612046713428742350413182885375637308652
| null |
{"enantiomorph_pair_index": "None", "index": 4140, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-152573-9805-44", "hash": "7807790911627901858197361797048637813049489361399588471694821493276079189029475132561752145745623089553977346963653406138719835793207854831921284661748674", "id": "MD_7807790911627901858197361"}
|
PO_1177373161887693569687926
|
11773731618876935696879269592038189508380509627196573238654090570194255571616786169793695232315564725626113278867424639753841531770468014435820069279993073
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2504174457016305935329313
|
250417445701630593532931364787796289749938344070243767022914771800968641069305361180949903301177253304563946509348117426773939702011030867861054762702892
|
12580956933539009749928646303020557307837128991740393545052749957963505287551707667813571192410322590028546470307034477113356193817137267936018711142098008
|
[
[
2.451939291665662,
0,
0.3553832629515492
],
[
0.5043842588417479,
5.130689989740945,
1.4083986595437803
],
[
0,
0,
8.285465905239919
]
] |
[
[
0.82045901,
2.29340329,
3.38997118
],
[
2.16099132,
4.98268344,
7.71881408
],
[
0.40570148,
1.68529529,
7.25348946
],
[
0.37624846,
2.49100807,
5.91299516
],
[
2.00927617,
4.48590951,
4.04504839
],
[
1.66504994,
0.62893137,
4.96700032
],
[
0.38124617,
2.82759139,
8.31600778
],
[
2.22964281,
5.05589084,
1.87854233
],
[
0.47903813,
1.5585617,
4.67001265
],
[
1.65644282,
0.79529322,
7.51229655
],
[
0.84367259,
3.74326353,
3.31372612
],
[
1.91094979,
4.60617971,
5.45611949
],
[
1.27100116,
1.80608794,
2.15536528
],
[
1.51907864,
3.40447129,
6.19942534
],
[
1.06281441,
4.14213496,
1.84469856
],
[
1.56754867,
0.54420362,
1.80280707
],
[
0.92448209,
4.06579609,
7.48637178
],
[
1.41807776,
2.86395531,
1.09203815
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4141"
] | null |
data/MD/9720/MD_1179331750011865651359720.json
| null |
9869233362568013084095879211738579445069706899528523267801777223165475287656732986841226918285668666867414246050110982860474301966690558237081375871123354
| null |
{"enantiomorph_pair_index": "None", "index": 4141, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-149296-6807-6", "hash": "11793317500118656513597203272545974398480698130104704879383863176561832737439068629531271047681842741319730128885410661855536544851819053334111696858568823", "id": "MD_1179331750011865651359720"}
|
PO_1034286746300632449958097
|
10342867463006324499580970192172871716190358853787570129558674989538614547370841319564792117456864215466394632351558126140333064794192831859824679185682159
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8506482530642603012055606
|
850648253064260301205560619138427642686548205861785871508065651948651048403707057160958863591767364851240914817918852794311941894851657016051817210025374
|
6676781265780484694933937456536689075079264047297000676836720238097434520385320552803776109298812618010407683223120349658892607186297746585427185815829704
|
[
[
2.8671989753079195,
0,
-0.911638462107221
],
[
-0.8916436811605796,
3.352901971468502,
-1.0103284208954217
],
[
0,
0,
4.78405
]
] |
[
[
0.99429314,
1.76619556,
-0.66966402
],
[
-0.49364821,
1.96163297,
2.12227939
],
[
2.18824822,
0.60936884,
0.88176982
],
[
0.25552248,
2.48824716,
3.15890877
],
[
1.33484921,
0.48766531,
-0.28803576
],
[
1.63787165,
2.68410586,
0.25313658
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4142"
] | null |
data/MD/9333/MD_2726521249176026873979333.json
| null |
8552378851579283880828135926537742150396425314955607192024030715643425148375807903738606625743891011527290085523644903562389760436779677666493412283668989
| null |
{"enantiomorph_pair_index": "None", "index": 4142, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72740-7131-13", "hash": "2726521249176026873979333731484547047883958306632834103378543639154919869443871431271526490089578699634968378345015329173596488336868915208562589860906428", "id": "MD_2726521249176026873979333"}
|
PO_3797170580660929748903377
|
3797170580660929748903377656109199961805566060705348823123591917801634658228402599440635315259398510639549819358727128987798205185649088030243669068049902
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8575370827861060457077309
|
857537082786106045707730990371274738059526410142090965918140322000123472017206038492827699750475467271785660965882158817082030256414499303238344490716674
|
1204928563696635454809737155326259696891211315693695949081086452815124503681657821873978526632471111957386831873931227495315311052899850264266795142853218
|
[
[
2.430769634613035,
0,
-0.018495649304919603
],
[
-1.1632251336759658,
2.696337631576378,
-0.7112602874683921
],
[
0,
0,
6.406706660785378
]
] |
[
[
0.27460477,
0.51984934,
5.88646947
],
[
1.48263605,
0.20756461,
5.2492569
],
[
1.51768527,
2.00984069,
2.62920276
],
[
1.50743578,
1.42275307,
1.36048002
],
[
0.28498756,
1.10810398,
0.74766679
],
[
0.30944949,
2.32066937,
3.26760793
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4143"
] | null |
data/MD/3428/MD_6304694378049487860063428.json
| null |
9673671970584286145304701743335852531648005371694991584957290679221984470694889052007209256194218804729563388896109077179044600320221994813650028450605032
| null |
{"enantiomorph_pair_index": "None", "index": 4143, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-41284-7510-2", "hash": "630469437804948786006342804731997704045906723679108857343049568740992483881226316038173548768595940068459222348718669034911041010751833779730728858180167", "id": "MD_6304694378049487860063428"}
|
PO_4621734370465826653686574
|
4621734370465826653686574203557638081645722386430718018011786509476874336148750630272385140826657168162856814523191693350720298358468646264526049649035821
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5744373517799199553246225
|
5744373517799199553246225870283130031566232162649785128434839290551442315197201924967837472195811016569991410484901926238593716499007505897193962649444837
|
11908611393826373047379262509085711357495984967259947230529851886062224728211773590742276969730392531988059905438196766455387749546288173411529642075577110
|
[
[
2.7862218071665215,
0,
-0.7348147122708716
],
[
-1.1398040331258628,
3.3509198672611715,
-0.8731152182352359
],
[
0,
0,
4.66543
]
] |
[
[
-0.86603422,
3.27284712,
0.50345385
],
[
0.37349181,
2.10685796,
2.02452464
],
[
-0.43708412,
1.99564227,
0.83395122
],
[
1.58914957,
0.10947405,
3.29616741
],
[
0.79954636,
0.82999635,
2.35795911
],
[
2.27228081,
0.64117975,
-0.29834813
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4144"
] | null |
data/MD/9868/MD_7270998207162821638589868.json
| null |
4782236641152583888586192289518064192295380986887905032005940465236737041399106201558082994190005497049545066382661937427379087662144087647646920559870773
| null |
{"enantiomorph_pair_index": "None", "index": 4144, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170358-474-33", "hash": "7270998207162821638589868641968336879106468902852140381673125164716199931432141933024774074175408269012797021159615445007338895924124150471954893842953330", "id": "MD_7270998207162821638589868"}
|
PO_1723594064955520911376842
|
1723594064955520911376842753372287955019794113114760335493082196097986510305327186479820482528764031652527879298436297234535005873573541161875992035328147
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9592778296841456268180367
|
9592778296841456268180367569693522065251026626675914126542895131912548099185271839215475127813651419977438951234696534123240570164859690959628172283288581
|
2600551028556467439185512528746601655776479347693097722868006366832497147031785699126393105907772696591187668148495535499868993322846086151508037297587250
|
[
[
2.434030705327243,
0,
0.1878662780388285
],
[
0.36444784408433234,
3.945961607193966,
1.3016872544484324
],
[
0,
0,
5.877781118739361
]
] |
[
[
0.67478905,
3.89356898,
4.67496426
],
[
0.87738401,
2.80032588,
5.63563577
],
[
0.92908507,
2.94922425,
1.2093756
],
[
1.89538422,
0.73346765,
1.37069871
],
[
0.7141744,
0.46124243,
0.40849894
],
[
2.31181984,
1.24574478,
4.2837953
],
[
2.04640087,
3.71630948,
3.83671304
],
[
2.0495297,
2.19185623,
1.87289665
],
[
0.93793781,
1.4234263,
5.12209697
],
[
2.10503794,
2.33965862,
3.32385111
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4145"
] | null |
data/MD/6282/MD_5306246412821349153596282.json
| null |
13160676045504061353088270741734212985577221474788618393560745821043984997674461302981891558393009186613553376548523758747244242303176186347447447419634547
| null |
{"enantiomorph_pair_index": "None", "index": 4145, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157705-2959-9", "hash": "530624641282134915359628286200647789548661627614666131788552612610254558309747266034382400918759864755140962751627763865523804230122512456122964827118600", "id": "MD_5306246412821349153596282"}
|
PO_2610174215895197587361864
|
261017421589519758736186400367767017703330340333104138622576574628497240458537923316799683012365950101283689228305159472566579000781743884413616962147560
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2617729787499478599061738
|
2617729787499478599061738263093664379067875510687451097195651358291152859419323390191571790944678891598995838727192685540048385299363286912582831698272636
|
3845486658294803765782184278081308528653101379876740407887242377640456686951400903193719786542920374489049701263721675626834210604598246861602682560732117
|
[
[
2.473275396879741,
0,
0.2256754609818274
],
[
0.45052361291411036,
6.837549774717052,
2.1851407448888946
],
[
0,
0,
7.66658
]
] |
[
[
1.60814626,
3.72379238,
7.09888351
],
[
1.87812636,
0.64956887,
4.25311632
],
[
1.1137854,
0.61400664,
1.86954665
],
[
0.12252915,
0.00701177,
7.29270431
],
[
1.73288398,
1.95764281,
4.8093087
],
[
0.21657147,
1.54068765,
6.94003963
],
[
1.08037712,
2.03896664,
1.4737789
],
[
0.42314865,
2.18261337,
5.56689576
],
[
1.40914846,
2.25515185,
7.71984461
],
[
0.60178661,
5.42047278,
8.58912601
],
[
2.69544104,
5.79476224,
5.59027188
],
[
0.61465501,
4.55183203,
2.16889494
],
[
1.73138268,
4.28184598,
4.22002114
],
[
1.83525841,
2.92943531,
3.60256964
],
[
1.78683084,
5.07895536,
2.98628031
],
[
1.85075944,
5.18690687,
7.8548142
],
[
0.7008832,
2.99696398,
2.54382069
],
[
1.73545594,
6.58697087,
2.79258247
],
[
0.41054154,
3.59990302,
6.09951204
],
[
2.27537693,
0.28672137,
2.81092289
],
[
2.16671364,
6.15305156,
6.78488833
],
[
0.43346305,
4.48035475,
4.91878702
]
] |
[
true,
true,
true
] |
C22
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4146"
] | null |
data/MD/8377/MD_5671061859915646370208377.json
| null |
4682820053600359579561731999265464082995212272842670948421242994702594888422161289357413366485350211609825144892984615762655437498202630515825924686739827
| null |
{"enantiomorph_pair_index": "None", "index": 4146, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-91054-6797-61", "hash": "5671061859915646370208377117326084316809221895097373442372128062394210981677456882589537703458622191140570521585580472935325263088826643594022802743119105", "id": "MD_5671061859915646370208377"}
|
PO_1284467424712869366920490
|
12844674247128693669204905640978662002734272988110410914651432545785488612290618486121247157532762237629084459309594132656154363556709653237765724863302151
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6770537385576158755237004
|
6770537385576158755237004857802813794925981640337516175004088071147543727852962203137608694173920481425140404135510883138843474140375356293259152356871258
|
7640186866043688399203365045301439488248150102402622898675492332009402579766945046626682940978676900335400028364617096746422260410597589273986643420403767
|
[
[
4.1394409556222875,
0,
0.7272240093106058
],
[
1.8517428722135945,
3.5396772446607043,
1.5150831305368522
],
[
0,
0,
6.01198
]
] |
[
[
3.7950976,
1.74553782,
1.72637037
],
[
1.80281507,
3.07429202,
7.03968717
],
[
0.75042087,
0.00266152,
4.26637758
],
[
2.22078793,
2.62846245,
4.63621644
],
[
0.34974698,
0.40254795,
0.67021339
],
[
4.43783341,
3.08115089,
7.50643355
],
[
3.78965457,
1.28547726,
3.1816893
],
[
5.84085665,
3.45206248,
4.26939247
],
[
4.11176978,
3.53036577,
6.04277813
],
[
1.8298459,
0.57745438,
0.76036986
],
[
2.38601072,
1.70626301,
1.23349289
],
[
4.3621075,
1.37548562,
4.56382267
],
[
4.8833514,
2.62719397,
5.07404436
],
[
2.87618063,
1.35822283,
4.32444545
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4147"
] | null |
data/MD/0186/MD_1269267551234869535400186.json
| null |
42849621820066987945791628808731315011256876817523683251520546265892143204023164311348703495955114852201466509348054036167045808577705291062315099548971
| null |
{"enantiomorph_pair_index": "None", "index": 4147, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-40116-9251-40", "hash": "12692675512348695354001869199077862366293205990683441527204368838867745833511302399016027950998401706211185245870192989682256631226947360059094902099962751", "id": "MD_1269267551234869535400186"}
|
PO_8255310375791190225731746
|
8255310375791190225731746111863814814934471242917233418597443550652882295451592864010472296241664195258850549493384900615243819560574417836391802485948330
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7350544265792435060590911
|
7350544265792435060590911010527766014078265063697113572716401126931888679128636295005182058092777632114668443806326474513758162539628974389717279251976935
|
4536289341478269404549088414463768286973728787028073415844504016888699539383507862363346282303652684029164599033552225153675506166289920752832419470635537
|
[
[
2.4070652557372436,
0,
0.48266308645119904
],
[
1.1593682896417405,
5.977836829459375,
0.4394844383251067
],
[
0,
0,
6.2273
]
] |
[
[
2.03810917,
3.34647621,
4.20167399
],
[
2.51091744,
2.34958297,
1.80731654
],
[
1.07974913,
0.5592631,
2.71714623
],
[
2.69662139,
3.27244751,
0.87916592
],
[
2.13845444,
0.22032728,
3.68528805
],
[
2.4770303,
5.64757988,
1.96188273
],
[
0.92899345,
2.89611417,
3.48991534
],
[
1.55743408,
4.02355345,
6.54222735
],
[
1.1624918,
2.01072134,
2.29220322
],
[
1.84207962,
4.52345764,
5.1332036
],
[
3.11026198,
5.27221883,
5.04958707
],
[
1.36821209,
5.19683562,
1.25008724
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4148"
] | null |
data/MD/2190/MD_7194566453220110973912190.json
| null |
8717235938016520937210274260208208425247811885933344483625089997949484646646252049985744058292670379989116479847166116804879375994165947129076305505261203
| null |
{"enantiomorph_pair_index": "None", "index": 4148, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80148-5004-25", "hash": "7194566453220110973912190186003638345620487462489378025151059470793295591829595232585349232280547443179468100392897819454090602017248381772027472342543418", "id": "MD_7194566453220110973912190"}
|
PO_9417761425199674727719775
|
9417761425199674727719775539653433951799265416832352161666734733954827553828410671007628832999458809780892575307993570211311343997371475380945699046314536
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3280285962320435494356245
|
3280285962320435494356245575929836719054850881181231462519414113900067903078016240903589842662047730822791765322424043369722516407030969916049834276831335
|
11783633448591674758449684040044781299999832807006298340104935466035601095369459545732281848140141132685635941391060183971176751891407704391126611580624322
|
[
[
3.0479227027063582,
0,
-0.49402276094038977
],
[
-1.5621434881004723,
3.3280865158494772,
-1.5989343451205795
],
[
0,
0,
4.201081739702441
]
] |
[
[
-0.67151174,
3.16142826,
-0.00132113
],
[
1.38602034,
0.94265964,
-0.4999336
],
[
1.39865312,
0.93357812,
0.90132597
],
[
1.8846043,
2.04967959,
1.6037318
],
[
1.89198585,
2.04449979,
-1.19730356
],
[
-0.66254949,
3.15461137,
1.39959201
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4149"
] | null |
data/MD/4397/MD_6100363354278242968564397.json
| null |
12938920349135428477124239663340151665693868831147162535166557996926141487825920149453904177331863923764376553883537534878183805757247894360176953103715110
| null |
{"enantiomorph_pair_index": "None", "index": 4149, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53830-4868-43", "hash": "6100363354278242968564397456231167011858162265963139715380677020875646572291029442684519631370887777812482567309555176420041439488465989374160897748152360", "id": "MD_6100363354278242968564397"}
|
PO_1263507756755519923136759
|
12635077567555199231367596531562122125956796330892402014498832186924764017131902234203509905414243980220172152579408823767765565906537557712395592015426198
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1286384307179432667909693
|
12863843071794326679096932189847590304297044045351565623197466226797870364304667775469997913190805150517158423347105158642572545553844856540249422059921758
|
8856053412658962167879729459171489602239760046112371766062763878169072879572664323402230451961238313047454302973111519295897780403226977295080893637453721
|
[
[
2.386507888889588,
0,
-0.41696711125430674
],
[
-0.4009538023277666,
6.061275628218799,
-2.2775669164175407
],
[
0,
0,
7.006852994967906
]
] |
[
[
-0.22321695,
4.61065223,
5.18382556
],
[
1.54034773,
3.20597749,
1.19318495
],
[
0.84623189,
4.06700981,
4.25431206
],
[
2.07512506,
0.83361293,
4.19818679
],
[
1.81500809,
5.6960571,
2.76480075
],
[
0.4920718,
3.45169196,
2.22064833
],
[
0.61339655,
4.81408361,
2.91885579
],
[
1.44585842,
1.8087832,
0.68844803
],
[
0.82396721,
1.43387609,
4.07710307
],
[
-0.31753579,
5.9969721,
4.66360277
],
[
0.1998825,
1.19654278,
0.60626603
],
[
0.02418921,
4.29761505,
-0.41711197
],
[
0.72561308,
2.778328,
3.54562159
],
[
1.32337646,
4.04177666,
-0.01691437
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4150"
] | null |
data/MD/3009/MD_9159603327112017610553009.json
| null |
2176140853960528592360476935128378224605288030217793554410401904706798812812518279093027974296704338755629048958715840178538291778771826480482229619830657
| null |
{"enantiomorph_pair_index": "None", "index": 4150, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72746-903-21", "hash": "9159603327112017610553009869646580885574978718492514054970621775431285750364269571551779940825340734744623017852009491882827926173468992152343832056172784", "id": "MD_9159603327112017610553009"}
|
PO_8043821230965552786937654
|
8043821230965552786937654622801728884365821614392550967489328149740237782859303808718536433750558036447493044789859206147170888869955868143240098612781201
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9246218216530671611198808
|
9246218216530671611198808314632056766437664035834078722104962051874030959317805698351290207870667584881564095723026856804835459529519834666951704224860328
|
7541123558973454255479394412680024155907652235438291929296460796328205380150529389292481841940482225694529945414144274217294708267406143931101797683085520
|
[
[
3.349596178141202,
0,
-0.7036197363504326
],
[
-1.5858362048503982,
4.04636406014163,
-0.5870874501978609
],
[
0,
0,
7.06815
]
] |
[
[
-1.47418164,
3.80715544,
-0.29317886
],
[
0.44483937,
2.55596982,
4.11269417
],
[
-0.19618472,
3.17263829,
-0.62741812
],
[
0.6357346,
3.61075351,
5.14049077
],
[
0.44747227,
0.11095559,
3.55885907
],
[
-0.46331571,
1.76936037,
6.4626531
],
[
2.81781917,
0.37998899,
1.9131214
],
[
1.04228836,
3.37018814,
0.29677954
],
[
-0.52662488,
2.82406179,
3.15821577
],
[
2.32737065,
1.70901472,
1.72105911
],
[
0.38198302,
1.16363497,
0.26620066
],
[
0.93969147,
1.22754988,
4.3016162
],
[
1.9549306,
0.93259033,
5.20308812
],
[
1.31706179,
2.00011763,
0.81200046
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4151"
] | null |
data/MD/1260/MD_2996138451924358119351260.json
| null |
9291443573374503890641636998139957310313059942346249752684539162387273908046767255039643161704942023982123514213990857329334355279751852367915789893874315
| null |
{"enantiomorph_pair_index": "None", "index": 4151, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92128-7037-32", "hash": "2996138451924358119351260930314668786177263572439770931305767929662904234741553235108941952139008500268757985710187577627745255417877680382210493737512086", "id": "MD_2996138451924358119351260"}
|
PO_5257495706464612757611031
|
5257495706464612757611031370962770285588262016279295757719219864773523243045354782458775256327796954175239865239324938964984473420896772309767974113316276
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8958346486886509649409504
|
8958346486886509649409504508378553014599174374643279986435784344377029770147555952575573320529055898762479827370610307533152151860960207770042037894437968
|
11057440601883745812820682316443142314864619090541886492836849563787794383936019222846942172649190760219483761359452057980728869502493269090892388979671667
|
[
[
2.394252887665116,
0,
0.3670848441535739
],
[
1.1998387962595782,
7.047688033411856,
0.1268364511200199
],
[
0,
0,
7.967352421733146
]
] |
[
[
3.0501551,
6.71256039,
6.84765839
],
[
0.85624855,
4.29162084,
5.20355369
],
[
1.80275526,
1.06946798,
7.10987486
],
[
2.33601343,
6.09534036,
3.53401663
],
[
3.50156137,
6.75923258,
3.93097323
],
[
2.66929309,
4.67943277,
1.48753507
],
[
2.44585949,
1.9957877,
2.87025854
],
[
0.27032293,
1.48067182,
1.13778588
],
[
2.01710573,
4.94357477,
5.62869424
],
[
2.24994221,
1.152074,
4.17370907
],
[
0.60349002,
3.10880151,
6.86385744
],
[
2.44678738,
4.75230143,
2.90245695
],
[
0.70245315,
1.72899584,
6.29565528
],
[
1.5667797,
4.41846753,
0.68479245
],
[
1.72021632,
3.55767884,
7.57286318
],
[
0.94153123,
1.71513981,
4.72935663
],
[
1.8978239,
6.11821575,
6.37020639
],
[
2.34733981,
3.37456327,
3.52924025
],
[
1.01285953,
3.21240238,
4.23302987
],
[
1.56997881,
1.30640329,
0.64319409
]
] |
[
true,
true,
true
] |
C20
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4152"
] | null |
data/MD/0620/MD_9260489170445048387070620.json
| null |
10675759671103160982815015150809721667830812200673781510728382741630177852912279189281960057737360614365614663988662983467364267675765015859850185020292901
| null |
{"enantiomorph_pair_index": "None", "index": 4152, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102743-8073-48", "hash": "9260489170445048387070620616399752063722488101717534941172187467299177196180473450737442921228233609706934972322619698175885053456637218470753403564659121", "id": "MD_9260489170445048387070620"}
|
PO_9172338123946228816258683
|
9172338123946228816258683271400977603026456315907746172862980361634016071649227725123889371160662645723904160115053936194300415051123972280291194786477905
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4719911790505355804152563
|
4719911790505355804152563161547154075874359395392713854034007952680038603077493410195925576148708234442134962130287135294336170764263734747496262666479930
|
1325471708289724029155707157912441301227318062384126376157979541613647837501026359993481773880059054981476198165786258217269305084318674041623448065069844
|
[
[
2.8161045786098473,
0,
0.40056310967518555
],
[
-0.01090003419470147,
3.3604157203959573,
1.3648301930167985
],
[
0,
0,
4.816142178185666
]
] |
[
[
2.78652288,
1.83036935,
3.54791546
],
[
2.78330214,
3.30937776,
1.74242421
],
[
2.78067794,
3.19081245,
3.18015226
],
[
2.78849627,
1.30990829,
4.82676639
],
[
2.78886155,
2.02701372,
1.22334905
],
[
2.78522268,
1.11238941,
2.33609473
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4153"
] | null |
data/MD/2872/MD_2835285339884802223082872.json
| null |
5094184832822821435345521155220334715759137298277290880485917035247663301739599206684872994185274803986480394644030042078014045749829274246774849650314321
| null |
{"enantiomorph_pair_index": "None", "index": 4153, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136212-1087-29", "hash": "2835285339884802223082872474424834665532952176799737879795039345007296507299361014878292026552295480219548258695778160655889416898236209709533279466135134", "id": "MD_2835285339884802223082872"}
|
PO_9798422590421775507676156
|
9798422590421775507676156559623680112318684803625518085970537257626235018259659430693818148168112989976851617056477016827197815636293282750829455974114747
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4795835475483153507863953
|
4795835475483153507863953431355983174133051681662021880334940688067247535470376092564454773321849235244803532197846933454566040567736968475448982065692327
|
11740204854619182237745687164520424943980139051131695736383758225516272826640143929641826311759475974573918529385743750789167681473154179801180901562462311
|
[
[
2.780976959988761,
0,
0.31464390413874055
],
[
0.18430542731042285,
4.530899623472682,
1.0974653639541554
],
[
0,
0,
4.66911
]
] |
[
[
1.85041063,
3.52183769,
4.65049054
],
[
1.7489466,
1.04071756,
1.93479482
],
[
1.80509882,
2.44326189,
2.30198361
],
[
1.7521567,
1.1564134,
4.19546271
],
[
1.72187176,
0.30366801,
3.11216332
],
[
1.7258822,
0.42184275,
0.70385483
],
[
1.85355087,
3.54710992,
1.43336147
],
[
1.80756183,
2.46847154,
3.75694449
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4154"
] | null |
data/MD/9256/MD_1205555421328773085779256.json
| null |
9863305817161041070161118222901242427765019924629656253749854457237299085609967022134439700403103058758234922686155483421271736035055859185519493877755099
| null |
{"enantiomorph_pair_index": "None", "index": 4154, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47660-7998-17", "hash": "12055554213287730857792566481471570624884092393408198836496912945213769488852663931881328767554307595860436519553666101290315706006451922970899429916838707", "id": "MD_1205555421328773085779256"}
|
PO_1445551109645144753860715
|
1445551109645144753860715513232663686407354073001122408977307806931368754868092263865683448839735305871314053831576100942179577028000739298485564848042477
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3103405972645348279094721
|
3103405972645348279094721441261658132016345017786759767473704338349527474345204378434645042355280008134842386754519956274043588775319750365851090245793169
|
7557214336111971775802724135252184544529513490524049296960075359196890804398636744167733248377127661577236337939566218088005120224161182639285316217260999
|
[
[
2.3785316773698306,
0,
-0.47638970669847724
],
[
-0.5603080213115874,
5.1044965125094635,
-2.6847766675894875
],
[
0,
0,
6.15794
]
] |
[
[
1.84815777,
3.57653046,
3.52978519
],
[
1.98545434,
0.98642782,
4.13645683
],
[
0.11810176,
1.90667947,
1.04514583
],
[
0.92162336,
1.18527869,
5.02185342
],
[
0.98359855,
4.879456,
-0.76365753
],
[
0.56182817,
3.11661323,
3.26470411
],
[
1.68529113,
1.03956109,
2.68328127
],
[
-0.30462498,
4.42158803,
-1.03026329
],
[
1.18012693,
1.71180281,
0.15875327
],
[
0.40862622,
1.85592388,
2.49941345
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4155"
] | null |
data/MD/3878/MD_3444651552439791019663878.json
| null |
11789165281410049266345406911059932562331616862428887842861233291681527872593896928954770574640288885958406103899990282490370131876871943112039024240067282
| null |
{"enantiomorph_pair_index": "None", "index": 4155, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92142-9665-32", "hash": "3444651552439791019663878769055376462561216686998544944226872278636352625610460948376123499357197096049155774949956381305404934622048111504649053647311551", "id": "MD_3444651552439791019663878"}
|
PO_1102547496387343533287795
|
11025474963873435332877956170297624064320506157836951112634990944227297766325352540333133356770282167954331640530467313415381267445385758102365824523853227
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1305565685919044363514967
|
13055656859190443635149677236984975934036770329369202588654112254555931303961127813209380428680885819646660387137219021928471146233304278143518934581767001
|
10404752719847196055543379337899888231507777180381435075068988491876982739380781452660958750744927559385940261458364783867782822832943063371701203133492243
|
[
[
4.0322847098702885,
0,
-0.10102287387662544
],
[
-0.08268117809316095,
3.9998776793701434,
-1.7993903607793507
],
[
0,
0,
4.52246
]
] |
[
[
2.23620874,
3.58508192,
-0.06032672
],
[
0.6684482,
1.35793167,
1.15415938
],
[
0.23537258,
0.54448915,
0.1018416
],
[
0.18923217,
2.61707397,
1.51919266
],
[
3.22288239,
3.46838961,
0.92611286
],
[
1.70251377,
0.84930971,
1.93278122
],
[
2.27943362,
1.50925305,
3.05128628
],
[
0.76250686,
3.27666252,
2.63821363
],
[
3.28379444,
0.65868438,
3.53308351
],
[
1.80033627,
2.76940895,
-1.10794698
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4156"
] | null |
data/MD/3552/MD_9228438766149961386303552.json
| null |
4273608926810520735040810323864269754944354705473155880877645896337001423522297915847781390127173662704906528900920158446334173549648293275225092358717982
| null |
{"enantiomorph_pair_index": "None", "index": 4156, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-40116-9251-14", "hash": "9228438766149961386303552076015479578116536119959135577866870468485355249434709296431512080112742212705158852218574067490154685692103511584181241385479102", "id": "MD_9228438766149961386303552"}
|
PO_5906831100740323418458613
|
5906831100740323418458613059764762592261027334262010698123126513529226055085137502532147765124840038325354671246807305972991595813568304984601881080252989
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2970260337428282336408976
|
2970260337428282336408976384376492267833980009557624107761706479737491365045707590910949475051118651784929237270140746636525366468191903511970348773801323
|
11120474542407709783986415302601511365747716541084476071687624419114933373662130946346475075207587865536358698111023846520565304388489218203297168278567814
|
[
[
3.630850253783197,
0,
-0.3744722242069479
],
[
-1.275915732048932,
4.233493392577817,
-0.6446976774504575
],
[
0,
0,
8.3966503375813
]
] |
[
[
0.20618302,
3.81366564,
4.49996204
],
[
1.97515439,
0.8527444,
5.50076823
],
[
1.63415632,
1.33803623,
6.77147146
],
[
-0.77381721,
2.60905791,
2.72338566
],
[
-0.84486117,
3.45858744,
6.65360591
],
[
1.88767401,
2.96911644,
0.07116064
],
[
0.73870408,
0.9527388,
0.65689308
],
[
0.85932165,
2.42447895,
0.99424471
],
[
-0.51394667,
2.85741266,
1.24851387
],
[
0.39101268,
3.27433759,
3.27560287
],
[
2.05345388,
2.61348707,
7.10294458
],
[
1.47187126,
3.18351532,
2.32521825
],
[
2.82245971,
1.39226351,
3.1457536
],
[
0.09816016,
0.03711296,
1.58042921
],
[
2.58460963,
1.71101809,
4.55724873
],
[
3.03279843,
0.27913602,
2.45477531
],
[
-0.63626367,
3.01669984,
5.34745364
],
[
0.94780957,
0.51827527,
7.75189496
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4157"
] | null |
data/MD/7550/MD_5911530569356828717957550.json
| null |
8430507988410837871929181502394937805654748471814064736831895103602358981847240082769802668953770143131415195037618168312440002247458655284623656712316508
| null |
{"enantiomorph_pair_index": "None", "index": 4157, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-22116-5856-66", "hash": "5911530569356828717957550427101117178682279910272368618698876860343217794521387926156922418953994914464113216724375551328584957651600787669012450090907207", "id": "MD_5911530569356828717957550"}
|
PO_9897732846775855591471808
|
9897732846775855591471808325628854165869643208167941384904730022795068655469460956944067053340670722253089082183064047274497120143083002288051464946556718
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7621036075001151342168418
|
7621036075001151342168418987781912664812074502002385625675897802764108846373623151408196816588024018955171801332074546692945204718761231045079744668681616
|
11856998591734350744890884165305515095168405872806413969895720335796263506664006325687067159372861273938893837088135996553283669135337968698471756666707131
|
[
[
3.3448245325157004,
0,
0.41156512143416835
],
[
0.052141545227795696,
3.386844471510846,
0.42664981560722853
],
[
0,
0,
7.13781
]
] |
[
[
0.53336992,
0.28867149,
4.14856578
],
[
1.45225493,
1.1789609,
1.69301661
],
[
1.73166519,
1.41469943,
4.42676568
],
[
3.14779859,
2.87667918,
2.06459767
],
[
3.18384172,
0.07391761,
5.89443505
],
[
2.91144189,
0.96139597,
3.644636
],
[
2.01125493,
1.20249341,
5.88581624
],
[
0.92575914,
0.20823627,
0.64658073
],
[
2.2313275,
0.21410815,
2.57220557
],
[
0.4557041,
1.92723667,
2.56419726
],
[
2.87124076,
2.08296483,
6.83405386
],
[
0.66302093,
0.89279527,
6.48645665
],
[
2.17253833,
2.35622038,
1.03884513
],
[
1.25575159,
2.64860775,
3.70167743
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4158"
] | null |
data/MD/5516/MD_8759649203000489807925516.json
| null |
5015676885663116436704144396110594042033808852720111359434490537413674378932732851676177605833219585210165022365608177255066969085101574730911319516242580
| null |
{"enantiomorph_pair_index": "None", "index": 4158, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176656-6648-42", "hash": "8759649203000489807925516286920907514170945752145396189253593357863234434792419853168145538196328875561405329235742381766869756253736120080952077310112206", "id": "MD_8759649203000489807925516"}
|
PO_4180144638625512518388462
|
4180144638625512518388462530246096906376667965859173656809291392735825054039880277154819716827135824444660037970986092469290964350196762777288977787389993
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4915158751378475641718726
|
4915158751378475641718726894113647176155048916426698442733688456018737506206339371292492230890106828542615057270335800372610166711693679071913462418128110
|
2258564134213018483410026313610977134974430251723727206826043311028771016572741251471514883962566437921616043674149016444598967425377098831850154916865061
|
[
[
2.463389638591298,
0,
-0.0013343841403964686
],
[
-0.08356002593560559,
4.050425526967318,
-0.3807507218077918
],
[
0,
0,
6.711330132319454
]
] |
[
[
1.4709174,
1.59352044,
0.91657439
],
[
2.16004414,
4.04585442,
2.08757212
],
[
1.09404742,
0.94756769,
2.37681579
],
[
1.01857256,
2.13341927,
3.34261812
],
[
2.34163083,
1.10858036,
5.35804396
],
[
1.80696103,
3.14404832,
0.80190744
],
[
2.15961134,
3.72819838,
4.64646258
],
[
0.23615384,
1.02905609,
0.21541618
],
[
0.57365409,
3.56671415,
0.02154803
],
[
0.89383232,
3.17271051,
5.31934533
],
[
1.06234908,
1.78613239,
4.85487723
],
[
2.21660224,
3.06984748,
3.25572423
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4159"
] | null |
data/MD/2014/MD_1822087366531998621922014.json
| null |
2646493330415329592550835899603965759959788838293642516802744375628030651867820377698460284589584384996039147674049871857436029431847130510102277949779321
| null |
{"enantiomorph_pair_index": "None", "index": 4159, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-134181-6850-34", "hash": "1822087366531998621922014876655144781204128846648323489306014847174077825988677282284910573238798141767975264755477698818820077916297109131570716305504455", "id": "MD_1822087366531998621922014"}
|
PO_9945165855176550645570814
|
9945165855176550645570814839794399900422767166243225303852540708062030496015235060344690748233786497378027304685369042331411714587052142580409639212855514
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2582087577847913951639074
|
2582087577847913951639074794740714026621136495309920922011176533932769792219870573548371728518867057160910359249398764623280431881022062725269871377593848
|
13012266690624657748331210555473698824568099086637844870507582233089996732684350113497599083790334100825768541447248505609920435141355312286920365658251512
|
[
[
4.224968625045989,
0,
-0.7912904538012594
],
[
-0.5659507633814914,
4.279794244230309,
-0.8727108025463146
],
[
0,
0,
5.62657
]
] |
[
[
0.13840786,
0.31834655,
0.84611127
],
[
2.29869952,
0.7300084,
3.83484869
],
[
1.26574927,
0.93172743,
2.90712936
],
[
0.32769083,
1.95167515,
3.12106421
],
[
1.16867015,
0.11299021,
1.77453501
],
[
3.42343495,
1.33885672,
0.2676908
],
[
1.45571017,
2.5667504,
-0.44821783
],
[
3.70675076,
3.78847802,
3.67430533
],
[
0.42345671,
2.76983109,
4.24923534
],
[
2.39168222,
1.54332068,
-0.66119156
],
[
1.54867691,
3.37792964,
0.68774395
],
[
2.58033824,
3.17382749,
1.615107
],
[
3.51889516,
2.15386179,
1.40333989
],
[
2.67711468,
3.99386795,
2.744492
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4160"
] | null |
data/MD/9038/MD_6792988965824965708629038.json
| null |
3221992003189132374125503859781544623428256637758532688204988432778552570410291174414421973317380074522351335730954252109018787255715568837513381602367035
| null |
{"enantiomorph_pair_index": "None", "index": 4160, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-152563-2721-53", "hash": "6792988965824965708629038587418884902165617617886395076685395988634309322058915044521983750480385978492821866532944191503869885807600104412995616972560666", "id": "MD_6792988965824965708629038"}
|
PO_4044350418269283189236065
|
4044350418269283189236065333422450151087150972363924828926401623913194845054058608795170786192550095456694551202367148991699572032074111631379292187773459
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1116190443265196851653613
|
11161904432651968516536139174807874086707708464111735402366792539891367348870026419383780134232283588776922869853150961150818209051209661236478486878229177
|
9702978030636039686498661210095545374612997974025674703841825251227587391041874173724837049698442165741719968550599434863209438727288997677193503650290295
|
[
[
2.398626957060008,
0,
0.4784534410630212
],
[
1.0909308580584334,
4.406405245304318,
0.7253311581835983
],
[
0,
0,
6.228310772594391
]
] |
[
[
1.24800944,
1.83939923,
3.94649636
],
[
1.15655252,
0.43239257,
4.42245958
],
[
0.58405417,
0.64926315,
1.05642858
],
[
0.78913968,
3.15331344,
6.21070937
],
[
2.19068693,
0.15302168,
5.48374513
],
[
2.47446307,
2.48624361,
4.02033136
],
[
2.51433183,
3.95428855,
3.79860406
],
[
1.45278501,
4.33550839,
2.86171751
],
[
1.96416787,
2.50419914,
6.61225531
],
[
1.92307446,
1.03428364,
0.60033531
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4161"
] | null |
data/MD/2785/MD_1009452902449929074172785.json
| null |
11181210752504718599479299368297605603474651877562460653527219602746259941031433121152135301800214603857638924505844302286644849089592770390674531823538422
| null |
{"enantiomorph_pair_index": "None", "index": 4161, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157709-5276-41", "hash": "10094529024499290741727859683653968231422395765837198166047127869930517474960866792579103764829266040583714898107884408383095659591121040071012130144234435", "id": "MD_1009452902449929074172785"}
|
PO_6854574979642894893876708
|
6854574979642894893876708735596377360676827959956213194900271951864229866121493824123908425499805753452616390212493630355349138459732193761807100333820346
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3653798371472920074254654
|
3653798371472920074254654571677259750021976550337180101163322003035610336054837447565000195832429964350901283563385467286594736368747085706323537460879922
|
11577591740564227146084803427869788407486353792628348079669867649638889912398039649123450619114192921384982481879597077301975396978444946051935822025467677
|
[
[
2.3817409384764705,
0,
-0.45493421720642313
],
[
-0.6076205505913692,
5.012342790395917,
-2.5376024223153753
],
[
0,
0,
6.132000000000001
]
] |
[
[
1.68076468,
4.57219218,
0.31448767
],
[
0.39444587,
4.12877427,
0.0240852
],
[
0.18630924,
3.31980896,
-1.12557806
],
[
0.32679003,
0.75248267,
5.5618981
],
[
0.84360359,
1.68949219,
2.01079349
],
[
1.64325126,
0.95329662,
-0.1512624
],
[
0.03136078,
0.80540334,
4.10740369
],
[
1.90683824,
1.48726681,
1.13857849
],
[
1.28212302,
2.87931445,
4.25813992
],
[
1.13557333,
1.63040504,
3.46609534
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4162"
] | null |
data/MD/7252/MD_4270474930004139811407252.json
| null |
5627272971765024701695753198261538742376559874265418042008534341398659942182312193636709340081742902879084798150563102285215260970449155115518885657131191
| null |
{"enantiomorph_pair_index": "None", "index": 4162, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13939-9611-43", "hash": "4270474930004139811407252130163845238149194479997784384737759368913497334913495169705713086041829154688637867043549491346736916120332766206403712405821200", "id": "MD_4270474930004139811407252"}
|
PO_1020030045554146808345497
|
10200300455541468083454977003531897661329669767950447623258615323027448711425418151026615170107951366618674326179253865767764255097707693019970921773029355
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1158970819566021281728164
|
11589708195660212817281646191157453783325996159963064913731660193936459496047275894271038864320006331051511056508565011764660256770620919681367410018735539
|
11641533348998605813562375575332106517797545533321896106615872793909693767149891770453802156426430912297121083708951647313999964737261916190485305456821967
|
[
[
2.4773098676327203,
0,
0.0008098330429901158
],
[
-1.239097361670788,
6.306156186165425,
-0.18649641916868312
],
[
0,
0,
7.51888
]
] |
[
[
2.33461872,
0.69820601,
1.72438815
],
[
-0.14277532,
1.48549026,
3.26850792
],
[
1.09580121,
3.40476934,
5.08664891
],
[
-0.14327485,
2.96771273,
7.11119263
],
[
1.09443975,
3.62687127,
3.64359203
],
[
1.09413086,
3.84928612,
7.39958095
],
[
-0.14030652,
2.07963801,
0.95920156
],
[
1.09568161,
2.64996753,
1.60202727
],
[
1.09747465,
2.29913702,
3.00982589
],
[
-0.13944779,
5.393205,
4.67894695
],
[
-0.14286093,
5.97936007,
7.12211249
],
[
-0.14281334,
4.49434372,
3.34970882
],
[
1.09626352,
4.8606199,
5.36372535
],
[
1.09587253,
0.51000641,
5.28583839
],
[
-0.14093973,
1.24578179,
4.93208356
],
[
1.09602309,
4.09065791,
1.3241434
],
[
-0.14483136,
2.67820107,
5.57058144
],
[
1.09749242,
5.21527554,
6.77534868
],
[
-0.1445232,
4.81042252,
1.81884324
],
[
-0.14134998,
6.23604024,
1.17963966
]
] |
[
true,
true,
true
] |
C20
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4163"
] | null |
data/MD/9661/MD_7965599251672648786339661.json
| null |
4814068627824604499405385393159425855650793119903877288079721259668222874792835726578706119257750331903793894008490363995125269071591711373271944599970429
| null |
{"enantiomorph_pair_index": "None", "index": 4163, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142818-8671-63", "hash": "7965599251672648786339661354970645382908211089395816269435206911733915237599705853227377486628003324745944944802603773977030544412070359163200519727398055", "id": "MD_7965599251672648786339661"}
|
PO_1035401638091719249729012
|
10354016380917192497290125151605304196121858047285777590253751598148215497522234954465218149856991025976139847598705673608944021198614992149735074748847436
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2156687532831337734052849
|
215668753283133773405284970535960439291598864104631617062223498715171623119843120669016564178045675195467695672508657911090264974692784741444936019623874
|
1739630028849102557102406476736249398973045533940256000553632108116945996944914315808356461621080974827440270643705387745204826191162624985261024678960485
|
[
[
3.256341658108773,
0,
0.19407704672476006
],
[
0.9171884245720139,
3.491215556353056,
0.3905443578001501
],
[
0,
0,
5.692923054810533
]
] |
[
[
2.17246685,
1.89158039,
4.74483501
],
[
0.05625061,
0.0478594,
0.03737541
],
[
0.34447911,
0.40470565,
3.29664987
],
[
1.48413765,
2.18559384,
5.9105364
],
[
2.76273413,
2.45578393,
2.44366258
],
[
2.98221819,
0.74531112,
4.66407393
],
[
2.0731444,
2.75035727,
3.60872395
],
[
1.06212293,
0.98120526,
0.93644868
],
[
2.25950492,
0.16857114,
1.33026469
],
[
3.26965565,
1.10223938,
2.23075106
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4164"
] | null |
data/MD/3809/MD_5581019897302203421473809.json
| null |
6552921107283498153767312355282207571537385445294728548677848209871830452635432333657694633919274700774524979187609359028116292293876507952274789174491072
| null |
{"enantiomorph_pair_index": "None", "index": 4164, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13909-5753-10", "hash": "5581019897302203421473809020526876458803557566193491573197379071435183815260683003033241270968552535150380236229874642757449993074902659468389790695987478", "id": "MD_5581019897302203421473809"}
|
PO_7093786360853817772734762
|
709378636085381777273476229627763396718406048572004771568544221642366954484821858311319787328385810827626546678862367385145655901132236427787525937892945
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9972152246449637556489451
|
9972152246449637556489451730659200967415099348352850449776128846815508623900322041698858561216232211108784508811539171131216794760519531536571073244921852
|
9607226532562550612704206332957559524490366599007995390519426281314660743341504639869330675739511843401765529309280066221065410721657341120149326985210330
|
[
[
3.6739435058008305,
0,
0.9330380705436977
],
[
0.022058332415072754,
4.023980045708429,
1.4810272470861099
],
[
0,
0,
4.850465699797696
]
] |
[
[
0.74099405,
1.38272252,
1.84034602
],
[
3.51518096,
0.40916352,
3.22101435
],
[
2.21880268,
3.0177405,
3.00383985
],
[
1.2957357,
1.97458327,
3.00631565
],
[
3.52413143,
0.40748918,
4.67409655
],
[
1.14555195,
1.84035275,
5.43673403
],
[
2.08485264,
2.87256262,
5.43361704
],
[
2.62766683,
3.47034763,
6.60032472
],
[
0.73290445,
1.38970911,
4.17741941
],
[
2.63816452,
3.46400483,
4.26352761
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4165"
] | null |
data/MD/5540/MD_7785522955874106509905540.json
| null |
7828687783491974468290947046983051703538816408862246854144598701170587638008046097439388530505355560934161808671001289889038413901495914644361459928757461
| null |
{"enantiomorph_pair_index": "None", "index": 4165, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-172933-8739-36", "hash": "7785522955874106509905540204673487015383766883916639899011647978721870124185953576709299259564140311413899623427353218472498732821538220206717840717193047", "id": "MD_7785522955874106509905540"}
|
PO_2945606650324717536763655
|
2945606650324717536763655726868641694724229872982046699047369180382194858553923961514922233583161466635427757452210080791073843173631153775565780431201769
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4533323654660508437271094
|
4533323654660508437271094906780230322580291698854570397278150069234778150562268998106055132994751371204093248920654702829718791377694637125068134057008056
|
3489276116594504363830226444946460796613237617914883600893262500196548626614057605783413094974886788823015743446842011950988152862678090184393769210547285
|
[
[
2.939064229905777,
0,
-0.604219937926877
],
[
-1.2194479751087364,
3.330717393764806,
-0.7954239694689914
],
[
0,
0,
4.434859956264329
]
] |
[
[
1.70728874,
1.61937515,
1.48425103
],
[
-0.51306687,
2.1453251,
3.15353995
],
[
0.87110661,
2.33248041,
0.59174862
],
[
0.77623082,
0.1587677,
-0.08515986
],
[
1.63484995,
0.27572801,
1.08403404
],
[
0.32346731,
1.43340421,
-0.38886934
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4166"
] | null |
data/MD/3693/MD_1326216817664891238093693.json
| null |
9418761012945008377763176944463795122770001289963174164008096274359528491003238580335973445797616634653053220866327716827727460053525426028649849416484876
| null |
{"enantiomorph_pair_index": "None", "index": 4166, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157713-6979-34", "hash": "1326216817664891238093693919253681550394946520765507340030472629537157755780214382092472077228567003670318991829972667440100583399436458426481892324316510", "id": "MD_1326216817664891238093693"}
|
PO_3117678471799513975699424
|
3117678471799513975699424771308572373460642323334143978306432898328489506757302544456317951575840344241401085719418522091790430439138994973010111457557614
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4498779086881887284707650
|
4498779086881887284707650709716632119701650859000885276736196466385377002699149819646449966346667916237306300026294194109013059076271557359817302625319066
|
7021877345596754564696393700297651561229271024591129114879338513499685889091057246772949056517624865173717486400230749788900851876871369479199285293438909
|
[
[
3.894060930343763,
0,
-0.14924797208090937
],
[
-0.26048885812422046,
4.282700177054118,
-1.6907080979145295
],
[
0,
0,
5.227468325616397
]
] |
[
[
1.5149676,
4.23519193,
-1.11901278
],
[
0.34201798,
2.43232749,
1.7966839
],
[
2.98691118,
2.87421803,
0.97607305
],
[
1.13580705,
0.60920468,
4.76457922
],
[
2.84691401,
4.22755724,
-1.17675913
],
[
3.4863687,
3.56366895,
-0.14834852
],
[
3.66218389,
0.60539295,
4.66635778
],
[
3.07942262,
1.28847797,
3.57533982
],
[
0.38287261,
1.71607205,
2.95432533
],
[
1.63329566,
1.27922533,
3.62710208
],
[
1.54052707,
2.86430697,
1.02821725
],
[
0.95959335,
3.56675249,
-0.0503378
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4167"
] | null |
data/MD/2139/MD_8661791049155169477602139.json
| null |
4618540630937693694841680293248939974888954189775923405893148821539360159770145283913190009200506310908069070285859810694881001908573648596262311973251105
| null |
{"enantiomorph_pair_index": "None", "index": 4167, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80186-3462-15", "hash": "8661791049155169477602139917170412132222875070311147075237559328584507046901376913536886811092917198036471557656935205983684543598171082281064752016317306", "id": "MD_8661791049155169477602139"}
|
PO_1191605967215772643867451
|
11916059672157726438674519693993301304783279105691758400918903834337869871235380966984086515338240011931458930463961348761445149307809893156731449013849326
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5371448374976156215606454
|
5371448374976156215606454899901345123598232213502772065006780240252956986310463896402100503224205104449249260825893073582277552316262643070782183298860455
|
7780605294568146753504283050823111168002258760807602561440417254025348310665382090053127830385064861295159428047476960127306385788164040034104071758971097
|
[
[
3.397993350779504,
0,
-0.5787638663205203
],
[
-1.499214376570031,
3.2799699972595615,
-0.4270280001096741
],
[
0,
0,
3.9990328202439973
]
] |
[
[
-0.13965349,
2.4043249,
0.06319885
],
[
1.42802955,
1.26853824,
1.27265415
],
[
-0.17548808,
1.08300755,
3.58112976
],
[
0.78968144,
0.37426117,
0.32990981
],
[
0.86128085,
2.51964301,
1.11003589
],
[
2.39638343,
0.5610347,
2.01719771
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4168"
] | null |
data/MD/9909/MD_1007876715684495951349909.json
| null |
2878648496649739165732179200902548762653134399037124582835911314239441265208510779885649223021270146571618764553892431196656476668275910027464707609803609
| null |
{"enantiomorph_pair_index": "None", "index": 4168, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136258-6886-30", "hash": "10078767156844959513499097319897111107641685480414035592071649739250554502337201592885216773189070594051150669435678171497799267094778340699895153151214981", "id": "MD_1007876715684495951349909"}
|
PO_4426326620946090924883510
|
4426326620946090924883510127910265954086963109173948795479755326617529075542738639478322986493070260805946841952234076563459473118481623316931196268428514
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4463469360103624758116362
|
446346936010362475811636243392733115560454624302130089084872079168472797271261067506907362983637006587944867825336177887553977456904013002354247281815725
|
10963994437717614583289801907963404741863064322241941961821678600826664610115894441453340958088848129351881333887720532333341545328073407867749625237224568
|
[
[
2.4609537618875392,
0,
0.016637366124772585
],
[
0.13087696216462896,
4.124398039859673,
0.7137661326206541
],
[
0,
0,
7.833145439416057
]
] |
[
[
1.41670496,
2.42152648,
1.64780233
],
[
1.35479453,
2.01119267,
7.30763904
],
[
2.17810762,
2.13432406,
5.19446807
],
[
0.98021118,
2.58576792,
5.9234253
],
[
1.54935593,
3.21697327,
8.20265331
],
[
2.2005289,
2.3717692,
3.68632279
],
[
0.2672015,
1.49134319,
1.45087059
],
[
1.92904088,
0.83766916,
3.43366398
],
[
0.38828444,
4.01048646,
7.83647877
],
[
1.00994234,
3.02086899,
3.06626561
],
[
0.74951816,
4.06914422,
6.2463042
],
[
1.89998821,
0.61915851,
4.98536666
],
[
0.16596589,
1.23991844,
7.73655166
],
[
0.66512019,
0.42918865,
2.61728279
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4169"
] | null |
data/MD/0311/MD_3847952349857407391810311.json
| null |
8168513513167815874038060381132462875770967842067489855234956648380418296402661180748685227314516290040993432772698693240764758915078569593339822996889043
| null |
{"enantiomorph_pair_index": "None", "index": 4169, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53834-8651-22", "hash": "384795234985740739181031118844667617494052644005667172684895744495027563476922955070661000852958734104588687968095446333851424894076873554946188773582907", "id": "MD_3847952349857407391810311"}
|
PO_4397219413714065561916258
|
4397219413714065561916258924652392111743149635437872324670181790532925728781075155291131936687751150846590946388657580561161566327616029833215336627050067
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3718040715237842778835398
|
3718040715237842778835398692912963367405056886541742387662932910429400633980731904034778493582918046038696094057459265392410276756275884301463306782453582
|
6247677536495960729423750127149731044906019154661138270494510247279521174476347664352149430608987641430632038837031994860115795973175605099277823170082472
|
[
[
2.484621276450922,
0,
-0.1927944000934409
],
[
-1.2759217496852784,
4.503781844458193,
-1.0477321741307801
],
[
0,
0,
8.087930510397788
]
] |
[
[
-0.11186493,
3.8659051,
5.20902766
],
[
0.93965528,
4.33672374,
3.00032995
],
[
1.2997049,
3.30102182,
7.09680782
],
[
-0.97682292,
3.62364856,
0.46286441
],
[
0.0369952,
1.20208284,
7.56052205
],
[
1.9812373,
0.70316177,
2.81587872
],
[
1.23082259,
1.84698828,
6.83173566
],
[
0.17842662,
1.57965325,
0.9583617
],
[
-0.12910852,
2.35584267,
4.88340173
],
[
-0.23060443,
2.18174128,
3.3979856
],
[
0.54001744,
0.46899326,
2.01332754
],
[
1.04075174,
2.84126374,
2.68783214
],
[
1.35283262,
2.47389589,
1.17488746
],
[
1.05481711,
0.17683212,
4.97317426
],
[
1.13934303,
1.66844364,
5.34113469
],
[
1.20699558,
4.2125266,
5.94605098
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4170"
] | null |
data/MD/0658/MD_7296226912863349397260658.json
| null |
13088546741512299550775933723384558428999772435962583169873133053788413800468557416365667389680116727403680567466182791312304862777800340483494563043807286
| null |
{"enantiomorph_pair_index": "None", "index": 4170, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170873-824-2", "hash": "729622691286334939726065846584636441296126746723087337374050732472864317463422607134257329738415584754192888369178910562948670129292304443536713302060380", "id": "MD_7296226912863349397260658"}
|
PO_2165181425183933983617052
|
2165181425183933983617052877382247880098751595381175217858384577720773734558408249003137697326802368098122875908168223586714313790813050166519446789480443
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6832461147536537169349284
|
6832461147536537169349284546940735361354981605118397219680066141237869166673848713853587188830881198241856893001745773539136356268781629205821362355699489
|
11028060740363518388327969194062141858843404248844517110472613123880889910572384864031046358646782685415398978691482784925367684254177296549921836018149931
|
[
[
2.7875093704836287,
0,
-0.26055253801481865
],
[
-0.9248424100915141,
3.245609882553996,
-1.3782501171366268
],
[
0,
0,
4.81153135030195
]
] |
[
[
0.50104916,
1.30377139,
-0.25764491
],
[
0.83664631,
0.18586475,
1.69960269
],
[
0.45163823,
1.49902342,
2.05912342
],
[
0.26058441,
2.19404001,
0.84953297
],
[
0.3107082,
1.99818848,
3.3441719
],
[
0.85106683,
0.06625926,
0.26973454
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4171"
] | null |
data/MD/1142/MD_1031285867053016285721142.json
| null |
5641094638698339959199302005377014049154157981317483772054687883985573576694136079067619183047107305125386406699847483337766056020497564788984574707671510
| null |
{"enantiomorph_pair_index": "None", "index": 4171, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-130534-5496-19", "hash": "10312858670530162857211422720916604308901034429805954951332987770961300922037661414000239968222342392051127336317413021256278037901123090089868112517403728", "id": "MD_1031285867053016285721142"}
|
PO_4949943945894036491388903
|
4949943945894036491388903857326069628915889395489945732695838451768029161074030146721166948623253709180201029511179551035290521305129107026398389645276701
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3928367195250608802494886
|
3928367195250608802494886527318095267555905530220942630349214849047743783806070694439786890830792406920869695185108434981586200453558276594280529103173202
|
5735715556328468212921631653722942152554854364106892711473201260754262107846846318172847229998730341994722201634198308955690169763453002267244762728662261
|
[
[
3.899912642022593,
0,
-0.6145097765636922
],
[
-0.5966106406851561,
3.9194244085107512,
-0.6882570931646044
],
[
0,
0,
6.70537
]
] |
[
[
-0.02794403,
3.889062,
3.98685871
],
[
2.13194876,
2.79858763,
-0.41681722
],
[
2.54157985,
3.88872724,
3.57927014
],
[
1.82060395,
2.85285629,
3.01740892
],
[
2.8281902,
0.03624856,
0.9925015
],
[
0.48922954,
2.8519268,
3.22382155
],
[
0.21932554,
0.73529037,
1.86735836
],
[
1.66996032,
0.73880476,
1.63110045
],
[
-0.21231081,
1.82657089,
2.6572515
],
[
0.83958662,
2.0858336,
6.03273799
],
[
2.3262274,
1.82323863,
2.26130496
],
[
1.27575263,
1.00127646,
5.24070546
],
[
2.63779363,
1.00696994,
5.02158409
],
[
3.29106376,
2.08526806,
5.65293687
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4172"
] | null |
data/MD/9891/MD_3492960264149168695429891.json
| null |
11031690688468779437550587152890877933907409870421694556763090228255436508887609622276663811848489979882297408949523946712049053113879910753894293601038381
| null |
{"enantiomorph_pair_index": "None", "index": 4172, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176635-5996-38", "hash": "3492960264149168695429891028615369616618021221352417289692371548213180728788636486260431315716763227280002025166724603507111377926142722972974304774398373", "id": "MD_3492960264149168695429891"}
|
PO_1009342928231463476868132
|
10093429282314634768681321737098039568149230218519797526599452017899653996846701603292969484217808703994769926209721727947254964942768365418750073671339313
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1108312140306821922534575
|
11083121403068219225345759956406760356700394681337680826348025576866385609304959685456005070564752216995242723264110781277342556362489883575273248019158353
|
5362553093736832103699971609741317220999966468212879215353777836006955534060569351107306733644808770493728682808219496991534594003104244847968237041409206
|
[
[
2.5099099253936656,
0,
0.0006119725161352919
],
[
0.004543823530776016,
5.411341828212139,
1.7282039648170642
],
[
0,
0,
6.86098
]
] |
[
[
1.14468009,
1.33168436,
0.61779406
],
[
2.4065512,
4.69034568,
2.73475936
],
[
2.40125421,
0.59990292,
7.02982591
],
[
2.40027256,
0.47018083,
5.3168332
],
[
1.14098948,
1.42214804,
2.11907018
],
[
1.14160498,
0.20126512,
3.00597567
],
[
1.14391283,
0.9414449,
4.55760938
],
[
1.15100958,
3.92144515,
2.31602584
],
[
1.15052133,
3.90689405,
7.73014094
],
[
2.40395374,
3.24586358,
4.71704857
],
[
2.40617327,
4.42155995,
7.08353469
],
[
1.14773371,
2.48139948,
4.22699485
],
[
1.14781597,
2.55206971,
2.7900275
],
[
2.40500423,
3.16840644,
6.17089621
],
[
1.1487379,
2.6706413,
6.8616768
],
[
2.40389442,
4.78759291,
4.29640593
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4173"
] | null |
data/MD/5477/MD_7890245570299620696065477.json
| null |
10914866387390395742693078955220272347733867587432339207528316783959436604872208859302367665091527495925801564961903109534508424359822991135092169991832998
| null |
{"enantiomorph_pair_index": "None", "index": 4173, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142781-4679-19", "hash": "7890245570299620696065477420867041765339919211063250755372832773688130165045317627925350382415170016271750309140935843836526034432646560664627811170015466", "id": "MD_7890245570299620696065477"}
|
PO_7236087380234425440842578
|
723608738023442544084257822874154841726980573944628609683636031977289251781405444811296857270679264650482662337344865760038392577834791473775470132048171
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3138959978563878040542959
|
3138959978563878040542959387794887043340714410327301454418977497053989599094340153190036194157456459681242570398208500039868908045888624738968419523710299
|
6050190786272685737917564265647029997472902296216140932893383993209073541099846435789968260694354867662574332268220483239819027126015202855812455562123100
|
[
[
2.38415056729603,
0,
-0.4847918275528341
],
[
-0.12488310875326139,
3.2021885360565765,
-0.16289114861145626
],
[
0,
0,
5.72346100984716
]
] |
[
[
1.02367719,
1.4526403,
3.72743791
],
[
2.09634786,
1.10071785,
2.88944195
],
[
1.85944412,
0.38580025,
1.71127534
],
[
0.54868848,
0.03220614,
1.36243015
],
[
0.18768343,
2.51815018,
0.02238417
],
[
1.25997352,
2.16525389,
4.90726179
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4174"
] | null |
data/MD/2103/MD_1262435696924546099722103.json
| null |
1481449556755567334757982437415749888895148705541824628872697804271356701494052109593604455413665238031683157885856239760248391713070253728473102016818734
| null |
{"enantiomorph_pair_index": "None", "index": 4174, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126136-4977-49", "hash": "12624356969245460997221035341816640816006772791900806293337797461349128105424595446090033232246122118954183371487709271166373940324577610845133443799885893", "id": "MD_1262435696924546099722103"}
|
PO_9005803785813839436015697
|
9005803785813839436015697368063722319322389670864329462848980468067331850331923276988676804006447430087057020950471196636635083279792268272391908471807851
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7691507543429335659113504
|
769150754342933565911350494884502233758917898234226651802691320745603840947163891888267061467825522513933409259473449250114438586523190135422312882947684
|
2610548652159517294287639122336858610841903580786590936711030196518289999481005819240932451208116646468003623115148854737371532234725095162608830267682977
|
[
[
2.8951356246404494,
0,
-0.8352029423665583
],
[
-1.5017051645390456,
4.317759220969315,
-0.2678544009279928
],
[
0,
0,
4.672614457416482
]
] |
[
[
2.28295174,
1.30438824,
3.40152477
],
[
1.96126641,
0.27791948,
1.07313086
],
[
0.06514129,
3.36084486,
3.58511142
],
[
0.02181713,
3.25011372,
1.16977288
],
[
2.28760281,
1.32526715,
1.93786782
],
[
-0.16725486,
2.66931327,
2.4081047
],
[
1.96695238,
0.29966436,
-0.38909915
],
[
-0.20940362,
2.55998515,
-0.00781999
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4175"
] | null |
data/MD/0345/MD_1327570627916833127140345.json
| null |
4979951304501170115956001772501463648462493104294934401268041683732247043161453212525059328429821957887121863222842333233313822846313173336025726787048524
| null |
{"enantiomorph_pair_index": "None", "index": 4175, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-177230-2077-40", "hash": "13275706279168331271403453267421140105309945092155513035448112156558736354601468022365128689232824730679003779364830022374672300574168058353776065240197129", "id": "MD_1327570627916833127140345"}
|
PO_1208564921802560182573015
|
12085649218025601825730156683460922137082710159487690340568984797382638666842509024899601426233957781964972739586049776946181869537128340603603308494179660
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1077550148200456339894576
|
10775501482004563398945768623760552626870740491380412853350341044696983921229175180658695695687460815005778840758039865879503712068672111891735533776939164
|
4790042371887746996262808795739383347587303530386644452842814084345634082670735024495678145013043801144357378942489233745719101284236159382248890874567405
|
[
[
3.1921077464515153,
0,
0.72294525210712
],
[
0.4335274090707677,
3.2064485295201064,
0.730408224709125
],
[
0,
0,
4.831943244518505
]
] |
[
[
2.57946803,
2.25409827,
1.641741
],
[
0.39001669,
1.09039422,
0.91398163
],
[
3.09110499,
0.76675076,
4.07762546
],
[
0.5783153,
0.39026663,
2.19791572
],
[
2.18908183,
1.81565619,
4.07891937
],
[
0.10301804,
0.06771942,
4.63889069
],
[
1.91224677,
2.54725777,
2.92602739
],
[
1.54007462,
2.11082187,
5.36513303
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4176"
] | null |
data/MD/8348/MD_4774879528195916679408348.json
| null |
12009821237587916009659685535391719518160792584467786814051633648140158365133216616192616912349401425024363216159045465113889182870274822400906692789371689
| null |
{"enantiomorph_pair_index": "None", "index": 4176, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-76040-1153-43", "hash": "4774879528195916679408348804925031539802773784277132956581741223390957630767042182115849177562282818934411138215934188068193230831974683002868898085602319", "id": "MD_4774879528195916679408348"}
|
PO_4405576441993606304260193
|
4405576441993606304260193339856068895999224633969085101283866195197863815622616367371153844752366132222372447068740696863362412777653201051345329855449044
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1094775870924721471493069
|
10947758709247214714930698589189953441527362165555564425587698498009806620097013810855753951175341725072161863088580942734998853928472668832182364719604639
|
8969055930736736469079008051681137304550674839497778306144638402392978673687934354557133148540889102913294775329375650945572477840138049666310348934704765
|
[
[
2.4056353823660683,
0,
-0.3423253189708016
],
[
-0.44127640009458297,
3.268667952919362,
-0.11658943638902454
],
[
0,
0,
5.6223837107814845
]
] |
[
[
0.97533251,
0.33127057,
3.68877031
],
[
1.14437768,
1.06017251,
4.87333735
],
[
1.48348171,
2.51020873,
1.62247457
],
[
0.19539944,
2.1497515,
1.20002978
],
[
1.65150566,
3.23902604,
2.80726658
],
[
0.02692681,
1.42089127,
0.01566825
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4177"
] | null |
data/MD/6957/MD_1214058043748888669806957.json
| null |
8414083158767794036773749557582862082540788781208355366540071074257526414578407114224747083779938029587154984562292721922091035093542795939563303495330512
| null |
{"enantiomorph_pair_index": "None", "index": 4177, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126177-4900-5", "hash": "12140580437488886698069573720103812961022689740013304105607835671828020502502377090404628461397982913718627846453642577059517269864890588229926920209549753", "id": "MD_1214058043748888669806957"}
|
PO_1010827011205592414220368
|
10108270112055924142203688606574981210309818411326392851174391311264242235579549466385571012637542095170760307964746995535196944136379785605405290848942022
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4046903590812296755379823
|
40469035908122967553798236320071900605953217655310275649449198082335043844829570571965296484110388765415950170188161200576405464597582751932173057633403
|
5490484097397193276613774393824521770473006873548592694459824660405335411816045817274568838354158508532983635891855934053375223703782559876333380997593843
|
[
[
2.7320660574954005,
0,
0.06669446664858161
],
[
0.44126253238118573,
3.724331394598392,
0.010751415846167988
],
[
0,
0,
5.709492574634062
]
] |
[
[
0.31917233,
2.49914473,
3.913868
],
[
0.44997855,
3.65804884,
1.68917643
],
[
0.08703502,
0.61244362,
5.2265734
],
[
0.14317915,
1.09691828,
0.8378508
],
[
0.31535942,
2.49505965,
0.84368127
],
[
0.14669484,
1.10141027,
3.90782582
],
[
0.45300581,
3.66218601,
3.07682064
],
[
0.37434584,
2.98412392,
5.23672947
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4178"
] | null |
data/MD/9092/MD_1169194769394160706729092.json
| null |
12107394764688587293534539277085450070657548834828780004704391051919124961375583517172844930560122179048530878886679335002806081866521972978774085404466518
| null |
{"enantiomorph_pair_index": "None", "index": 4178, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-134193-3339-41", "hash": "11691947693941607067290921240754584705142509495450091341604079956475699392223302577970554930045751090930264273293202729870824208987033904163615024240122645", "id": "MD_1169194769394160706729092"}
|
PO_3734980174558500853489656
|
373498017455850085348965635294263046213092321601886827770409107275478419211666764545901216583444446051995043153177238009608292056806918431025564724619866
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7009051667277708204091697
|
7009051667277708204091697897934428442494531528698340941160331284105478066194733370196411332265623725666649197393876407433603272133394953709281568573542996
|
4178634689217705415017799812443256040580690991113132656821474477097094265476207233292616842500251385695082489389848201822655739386205456257625711857363636
|
[
[
3.786838748147648,
0,
-0.25862546496343763
],
[
-0.6589531608567243,
4.234388952229985,
-0.5077010798026566
],
[
0,
0,
4.601214128379253
]
] |
[
[
1.7230466,
1.65870225,
-0.18899273
],
[
2.57427291,
0.93669854,
3.55057804
],
[
1.50189305,
3.04300725,
-0.34829419
],
[
0.68015715,
3.76980314,
0.4720886
],
[
2.11221907,
3.76829951,
3.19750645
],
[
2.96550284,
3.04693291,
2.33686381
],
[
3.18567642,
1.66192136,
2.49533368
],
[
0.2275852,
0.93627603,
1.93783997
],
[
1.12246967,
0.92653329,
0.80406479
],
[
-0.21197472,
3.78008128,
1.60695166
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4179"
] | null |
data/MD/5493/MD_2691680449090060774265493.json
| null |
2826855148499938281686737094612226256836439980930375263660113902847208825078943281881699880077252418967284434171853764327186023185356264450762272813474251
| null |
{"enantiomorph_pair_index": "None", "index": 4179, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53820-5674-37", "hash": "269168044909006077426549339840691018267091924339515665945856511835063510999990392348249620035765386528943013640889402005473893675285150160850548796950338", "id": "MD_2691680449090060774265493"}
|
PO_5015424887972032626902083
|
5015424887972032626902083948734377953501205988369933664335552386040942905670577514210614992653301163039894027881227991596275860856539237636935492435874689
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9721693330155430370093544
|
9721693330155430370093544841186954167116859122100898460719216271872233872060121245676809615284243980156150978654786261346064059172972032697222886652139350
|
11118562109172817184131773084004507282767987610003976872012204436944036753030970123272658551733068882528640472593331924697870453397236461548138477913503376
|
[
[
2.4157520384099107,
0,
-0.2800457352261616
],
[
-0.9781671860427931,
5.956277832794074,
-0.8832969247173142
],
[
0,
0,
6.13200957243533
]
] |
[
[
0.785094,
3.30828045,
3.34632652
],
[
-0.3464442,
5.29147223,
4.16642277
],
[
0.83541152,
4.62755918,
3.8003601
],
[
0.83530077,
4.6275036,
0.7341559
],
[
1.96680781,
2.64336281,
2.98076218
],
[
0.68216702,
0.65601431,
2.43876034
],
[
0.6819217,
0.65605476,
5.50433567
],
[
-0.34639373,
5.29140117,
1.10037681
],
[
1.9160537,
1.32198258,
2.5257411
],
[
1.96683,
2.64352541,
-0.0857104
],
[
0.78512751,
3.30815286,
0.28072098
],
[
1.91602553,
1.32169763,
5.59210589
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4180"
] | null |
data/MD/5536/MD_1261394689450084999345536.json
| null |
5708057803941355811287087858535175264751826597479584771591497103472940260436104021738614049288896755067720474835206365146960736637054088708846880177625954
| null |
{"enantiomorph_pair_index": "None", "index": 4180, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-9594-832-3", "hash": "126139468945008499934553607705228451415578373975445083304221231478498735311675183612546349321005374114632029348783681203297148722567403815894626960741381", "id": "MD_1261394689450084999345536"}
|
PO_1310217276285791553862736
|
13102172762857915538627368055677062105497490892695971744700435854840860573475283667748999921331596616241911112505408341653385409205321777735710210931774913
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1276087324374705664142565
|
12760873243747056641425651603028836198170486540436159310971698495231428115326959775084120410850554732446358128912740127219416779125007361901401867136593984
|
9614767003459972234775233134828479237286745245060749090320437159856549765962049367271407808022213348198695649771178497501472527424262975955009477362096837
|
[
[
2.429354578138014,
0,
0.018203638828958955
],
[
1.2116580715814422,
2.077524386374471,
0.3466158589720319
],
[
0,
0,
8.506328658727359
]
] |
[
[
1.260209,
1.97885802,
0.43947889
],
[
1.46426661,
0.97887973,
5.94971169
],
[
2.47575672,
1.28541894,
0.34069699
],
[
0.25003909,
0.28647277,
5.82873119
],
[
1.28249041,
0.04812026,
2.96423809
],
[
2.49585144,
0.74087185,
3.0860995
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4181"
] | null |
data/MD/9730/MD_9301599161921856135009730.json
| null |
9918642972143433043440970487458348239736455595538285653199830704417119707581497010344128783624647254971538348707931886887606442053966363770714690368447324
| null |
{"enantiomorph_pair_index": "None", "index": 4181, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92160-9421-35", "hash": "9301599161921856135009730159432263806358373798534620069588324576987322715779077658953862968813384317476256710375534634219075630195218087163709805278343830", "id": "MD_9301599161921856135009730"}
|
PO_1097993449999395128426573
|
10979934499993951284265735018095499889796870639503782799219244865028110680515581647956976599736931456004256689892718732223739170052597227055708660681325428
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7395726949049235122037739
|
7395726949049235122037739897018243579375819609927017396936233263475889044699329537534000233634308821313704450683710159687922676479988045921337990642893189
|
71343150876552085777863737351373543614869926055020836551816020995277249275811556962263354666597843613255877095591692389699462410312616716020148819559281
|
[
[
2.4403937406645557,
0,
0.008908345820416295
],
[
0.0398553809087558,
2.5047046517376694,
0.4667800507479929
],
[
0,
0,
6.48225
]
] |
[
[
0.81956571,
0.07405302,
5.66352696
],
[
2.04882314,
0.50039363,
3.56402703
],
[
2.04090233,
0.21879364,
4.99851596
],
[
2.07526678,
2.14635075,
1.70778446
],
[
0.85592049,
2.28486835,
1.02941073
],
[
2.07084844,
1.87454235,
3.14455247
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4182"
] | null |
data/MD/7474/MD_4362464117359470475827474.json
| null |
719392462419722085712941739832431439375504027050708128919399367931981463692891293675394149227251267406096422779751824405051624743823300225473979338718304
| null |
{"enantiomorph_pair_index": "None", "index": 4182, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136233-1177-30", "hash": "4362464117359470475827474863422265985344298911075435859580025313201369479948160417573740550517251217483611433219561010955552347917695834557133259008660217", "id": "MD_4362464117359470475827474"}
|
PO_1534003236587687255392849
|
1534003236587687255392849462450780340186670686120759030020208616509790260587438463722601889925711210697484635475278171066371421231122328018334869136512661
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1808181059569768798464524
|
1808181059569768798464524821654374862979796969699618217278428518854080697169564925308825597431947211578337704281034906328577011545418209304874025847042939
|
5520629442321507855166801778354440438468147355404676512480014539336736528364036767587944638628336947135730630050729283559705671689085890849723692410535009
|
[
[
2.806111558685592,
0,
-0.5784403446433494
],
[
-0.09536575669436355,
4.194050686165582,
-0.00040074339656882114
],
[
0,
0,
4.85592
]
] |
[
[
2.34762628,
2.45421305,
1.31853967
],
[
2.37147054,
1.75368932,
0.10477312
],
[
2.3154543,
3.8504439,
1.3192186
],
[
2.37158916,
1.75371617,
2.53277463
],
[
2.40108223,
0.35749597,
2.5329264
],
[
2.40115371,
0.35746389,
0.10493847
],
[
2.34735223,
2.45421687,
3.74650477
],
[
2.31545345,
3.85043702,
3.74717342
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4183"
] | null |
data/MD/0141/MD_6981200553535366928240141.json
| null |
1798514621465394180836353498492682049706635101577152494757159689402166375759006600015541998506409552039695880920103364834486512493106131120225321086528794
| null |
{"enantiomorph_pair_index": "None", "index": 4183, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102912-5323-31", "hash": "6981200553535366928240141065194870483305929294773917664815628192734571583003589146654584704681277084741615812561300525181364999949562789404600284701377024", "id": "MD_6981200553535366928240141"}
|
PO_9677923837473643229456101
|
9677923837473643229456101448803411945291287986338033741268586388171431732431391529052516160702997886449488811280796900084708397291803551867042563106290441
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4788389524658879557553825
|
4788389524658879557553825043053835745552573054744577418318080857907101800033454085754357135229451750280505666161717955843714692261908621329696432218200956
|
11365061724273434673919773163575434974198373881098115284057536060573799841900579249647442567432937577259140633930458714141328920582019935468471368019767521
|
[
[
3.007791312746113,
0,
0.15279924040718887
],
[
1.232357622302164,
4.462765224084862,
0.957611366657979
],
[
0,
0,
6.33377782786582
]
] |
[
[
1.85913879,
0.43791308,
2.72587321
],
[
1.09373726,
1.07480765,
4.95552413
],
[
3.21947236,
4.09976082,
1.41725968
],
[
2.87768578,
4.33058919,
6.39764004
],
[
3.46291339,
2.00800992,
5.95698807
],
[
1.22527621,
1.37267728,
3.57334365
],
[
2.26834913,
0.69382781,
1.3753366
],
[
3.23244914,
3.30869499,
5.50428775
],
[
3.35224314,
2.81187881,
1.88313079
],
[
3.04990979,
1.75600873,
0.9745809
],
[
3.33841024,
3.60186416,
4.13314435
],
[
3.69165167,
2.5824052,
3.23854191
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4184"
] | null |
data/MD/1188/MD_4781662038984025030651188.json
| null |
3715480596763588109459786970878108890904304212359912357267649338787761423276741182043081859616826610193267450285664879914614101826412256166469565374742391
| null |
{"enantiomorph_pair_index": "None", "index": 4184, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80157-890-28", "hash": "4781662038984025030651188450658118443328568894000050611554784961690280602878182755124970382029060942966206034954127999281610921240529202359852035259776687", "id": "MD_4781662038984025030651188"}
|
PO_6815987049402675077905880
|
6815987049402675077905880951458997472037758147351563874623994232018098146645488631406468203072217472905928671399643964312160590601937505287832670310789153
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1105803956180437869878872
|
11058039561804378698788728103172891374345881600335106030830872002235202021941765127257537597640914988760031714251730603846779144349862361945898953748875584
|
5324959132243928796078373860608142823302724021608437212130853573018217588966091769346011014127666514515516534321168569625883362412716377459225349714074126
|
[
[
2.4235774882702987,
0,
-0.17124398863187557
],
[
-1.2295410178971553,
2.08883917315534,
-0.1697369800607539
],
[
0,
0,
8.4658
]
] |
[
[
1.8997354,
0.38562361,
4.38768616
],
[
-0.13456858,
1.00252098,
1.57039949
],
[
0.88669858,
1.38077654,
7.14825453
],
[
0.68103864,
1.08265577,
4.39055349
],
[
-0.33020946,
2.07635443,
7.1485748
],
[
1.07001593,
1.69896964,
1.39649136
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4185"
] | null |
data/MD/0101/MD_5936070649653957034320101.json
| null |
8315773794622517816667769103745382309339700131449982735326531460893320204220458601418112093373463085528047033121140917778737832104883440251934537930948917
| null |
{"enantiomorph_pair_index": "None", "index": 4185, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-40108-9032-15", "hash": "5936070649653957034320101082912157854953025805003009719567636968415637272414923703017954073047924482135998764116713403855364221895925457981123411602685448", "id": "MD_5936070649653957034320101"}
|
PO_8643107309389701701194487
|
8643107309389701701194487893692294951247693422792172402693936441285555900459880315977457491669341154233611502119065106181450252756859593678845467202749490
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8117225844163354985198264
|
8117225844163354985198264852224507071078844429141894837485065567100507329989883122961567488021157433565809460270301834170213457056751729966100664542626914
|
9337007784570462012554685975735333446240570712334554155122897317551086205396829894830368440707243056461081448362006826453426042066722351650959446082274777
|
[
[
2.454149876865685,
0,
0.0007774188977544744
],
[
1.2268398074449631,
3.5436906589430777,
0.48364597867446685
],
[
0,
0,
9.05866
]
] |
[
[
2.76224328,
2.14190774,
7.66263876
],
[
2.76173057,
1.87093985,
3.348455
],
[
0.30866233,
0.60202396,
5.46982159
],
[
0.3084168,
0.87240228,
0.73730585
],
[
2.7590527,
2.08819952,
4.7974715
],
[
1.53772858,
0.01329022,
7.71902313
],
[
1.53782788,
0.69155672,
6.33857608
],
[
0.31109077,
0.6490285,
8.34399347
],
[
1.53539113,
2.04806999,
6.79855839
],
[
1.53158853,
2.72840406,
5.42158324
],
[
1.53471582,
1.11984144,
1.3697342
],
[
1.531764,
1.64241079,
2.71114727
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4186"
] | null |
data/MD/3615/MD_8919016073941984822573615.json
| null |
8729750904617233627155585992380922957634633234094311774096577756728599570342431400677936658893561372441770696862734077357184049521281484959034412621602908
| null |
{"enantiomorph_pair_index": "None", "index": 4186, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107736-3593-12", "hash": "8919016073941984822573615219512123713398342385897946175494598246219214672432642945310947801129750079013919667805078413684419601859792450808028088181540880", "id": "MD_8919016073941984822573615"}
|
PO_4133144855720122639701348
|
4133144855720122639701348440492097147942398202047575248535328298479950189193553692729364907708532366638526497500490702037088832440019639166008159501230845
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1365336212952348122893025
|
1365336212952348122893025084165000387672557689787293375387905843161802501554864174761606478874482890692233165833187134365547541759818186144282909018592831
|
5419272322122957149002353165400902920041920073866308669599195899449218797896350180337010790514673675587014204015514498536226460332149936323516269939872432
|
[
[
2.988791060876335,
0,
0.02983819742730457
],
[
1.441895137547319,
3.8631023106615827,
0.8639019922297546
],
[
0,
0,
9.84894590865203
]
] |
[
[
3.00751636,
3.65463826,
6.76667073
],
[
1.77528851,
0.64052064,
8.55099236
],
[
2.20941349,
0.55557349,
2.37810729
],
[
1.97751876,
1.10294379,
6.18858524
],
[
1.51655727,
2.27944569,
3.931345
],
[
1.53143786,
2.78451503,
1.59103979
],
[
2.02746889,
2.42770967,
10.14969019
],
[
2.08360321,
1.06063919,
9.8700928
],
[
2.52975077,
2.83278148,
7.80858144
],
[
2.08908156,
1.52720792,
7.51697711
],
[
2.52265494,
3.30141512,
9.13364805
],
[
1.6999861,
1.84955032,
2.63324421
],
[
2.47145973,
0.16592194,
1.05244852
],
[
3.00360433,
3.17876992,
5.46747462
],
[
3.78856216,
3.4709061,
4.24211748
],
[
2.25231277,
2.00371286,
5.17753538
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4187"
] | null |
data/MD/6420/MD_2679717250029932755816420.json
| null |
12605996826597005055573296285580349182105877953222994033576680506491871074995612258555742909220799992129271263149744672705914408778215036671408953637765544
| null |
{"enantiomorph_pair_index": "None", "index": 4187, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170914-4021-7", "hash": "2679717250029932755816420644867333443691143615664938186202057923575204057178134854007671598702297981300232761955899983125823037711852256252226445479969762", "id": "MD_2679717250029932755816420"}
|
PO_7382636113861311936234434
|
7382636113861311936234434340588915560659646144841273822626989872796376300501656436555933299159828044489732339367155709265730498362031713993878953187602057
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7097882305126971364154785
|
7097882305126971364154785446248778617527363598286790266972043763352632435013354460675915261664651430920485220125684142275319735770524417133288565102905897
|
9384604089173956818584098846763814093004456034435837462314808909324680386049375444374962752440359811418404681724404081743378921142483081543377857006619732
|
[
[
3.478922341138625,
0,
1.146014701793369
],
[
0.9937266117682041,
4.957837663035813,
2.729886440132081
],
[
0,
0,
5.74849
]
] |
[
[
2.70415252,
4.41779012,
4.02456673
],
[
1.82012778,
0.66606615,
3.37533737
],
[
0.87695625,
1.88420974,
6.13662452
],
[
3.36437191,
3.83196151,
8.54872853
],
[
0.97752013,
2.70444814,
1.76982096
],
[
4.17301836,
4.90655057,
7.94628824
],
[
1.97243249,
4.67264985,
6.83539817
],
[
1.89628099,
3.34244857,
4.62460369
],
[
3.25294794,
2.627403,
6.46638412
],
[
3.6970713,
4.84463233,
5.11689844
],
[
0.71831717,
1.40940923,
2.55823382
],
[
2.36891118,
3.40592967,
7.45632316
],
[
2.24855719,
2.14506712,
5.40789936
],
[
2.82646339,
1.14639004,
4.43419751
],
[
0.61729084,
0.58890316,
1.17663283
],
[
4.09694242,
3.57778592,
5.73626778
]
] |
[
true,
true,
true
] |
C16
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4188"
] | null |
data/MD/3212/MD_5802850481106279191513212.json
| null |
99956829424860304706354283250100521024423752010567604483792424595918037014188876747378444581216428808059187103275136607423234111583380470963902352232327
| null |
{"enantiomorph_pair_index": "None", "index": 4188, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-177270-1673-23", "hash": "5802850481106279191513212201864508068198812372825565030044147431451314880039134457477134142308560675601467182131039694630954958341213414417522791789777018", "id": "MD_5802850481106279191513212"}
|
PO_5929921235695025635304064
|
5929921235695025635304064309331432143870790093732531809767435089418556502775736449247831281976252230606802111627966131522660803387246879914517139427676292
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9807672142379171537924110
|
9807672142379171537924110518131122961949673775282307090891685140473451591492427636896890463677858269410607612603383115110286894649128156572970504243177191
|
4767245961696202550546839692308497839529748498896794117272572748482279752039884425133585536187113948225201981840039502732486189792165964512148097539534982
|
[
[
3.6523372811014543,
0,
-0.05556980003949787
],
[
-1.684588204454523,
3.6273402601741767,
-1.3848069650432222
],
[
0,
0,
6.46292
]
] |
[
[
2.07101661,
2.75513218,
2.52846572
],
[
2.43246119,
2.04493948,
0.14317007
],
[
2.44241519,
2.3495971,
5.25298056
],
[
-0.48785481,
1.77914155,
2.9629934
],
[
2.77167461,
0.51962273,
2.07992518
],
[
1.84929723,
3.59102794,
4.80879923
],
[
0.94238221,
1.78283357,
2.62618396
],
[
3.52278297,
0.25814511,
4.8387748
],
[
2.93297769,
0.84707478,
0.61894833
],
[
-0.62312268,
1.45972377,
4.42139067
],
[
1.3406595,
0.51755352,
2.42179934
],
[
-1.46946862,
3.17036064,
1.12911213
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4189"
] | null |
data/MD/8777/MD_9624144507255133041328777.json
| null |
7553263669864962109060383988753125485198266506172243416617280020636752372893891961114455310915455526349310884327316543733016229007668086462625240211011644
| null |
{"enantiomorph_pair_index": "None", "index": 4189, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148264-7891-15", "hash": "9624144507255133041328777077372877959923742667743864989794488433714880404304757731464146032893305650809402283735091996708859983642330287254463490767310860", "id": "MD_9624144507255133041328777"}
|
PO_1245086307086275495524789
|
12450863070862754955247899434579832233937720030909467258971595120418735095423396269843399986832614240973971681853747125333723101723103962978928467850850124
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2340703120937028332070266
|
2340703120937028332070266049753421823259176597369275018594873924733060133610726995233862591731289777393449215966802991409585442784292124784276564793337223
|
3824887138488282083015616709722872344402088668030875716250502229935865246011875552719011221983654684157626496582478507151609375255157894757567801967072744
|
[
[
2.372302306144004,
0,
-0.5125948407503153
],
[
-0.26686291725892625,
4.006553098126429,
-1.1843479462495614
],
[
0,
0,
5.65071
]
] |
[
[
-0.13245518,
2.03589378,
4.07858134
],
[
0.62202167,
1.51447186,
1.83385371
],
[
0.58304759,
2.98527899,
1.65286996
],
[
1.76109204,
3.65571671,
1.3678163
],
[
1.11359235,
2.67666766,
4.09565195
],
[
1.98713787,
1.12578248,
2.39135875
],
[
1.22363498,
3.98335568,
-1.06413486
],
[
0.36754607,
0.61372877,
0.65899614
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4190"
] | null |
data/MD/0355/MD_1240263062469338210720355.json
| null |
10085082844511674133702849143041421411405669390446982763448755018251711727429440408683286255834749970290812837725914822830044479416253909334193787578567864
| null |
{"enantiomorph_pair_index": "None", "index": 4190, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102899-3014-35", "hash": "12402630624693382107203552152512882820342932836875252304859561644066151604695958696687230393100558705525522400438968829916133016668941024853247597771874268", "id": "MD_1240263062469338210720355"}
|
PO_1110385917923249712622549
|
11103859179232497126225493446876406029706358701034798914230760169601513513447988496737027063673072237817723819842086460932546214526758902154502541269982838
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7820515558337258609815582
|
782051555833725860981558282214192311506363107748579016823025848530245869053482127427203119408226441146857473812736236462406724290847974414893093391576114
|
10413477590193930699745232257463271332328978489072831790064738208252434359756685360241307059600466164794512658653565821222864795520049987215771646609023704
|
[
[
2.4510429510126253,
0,
0.1042740614502179
],
[
1.0059213209028124,
5.870500529289664,
1.9245276731351277
],
[
0,
0,
7.91361
]
] |
[
[
2.94197898,
3.64305411,
5.39733239
],
[
2.09226345,
3.38229041,
7.63265606
],
[
0.87878591,
3.08243064,
6.75552739
],
[
0.57628431,
1.31078661,
3.42591039
],
[
1.69153879,
2.86949138,
4.88761017
],
[
0.80186744,
0.25297067,
0.75067422
],
[
1.28569266,
1.79477022,
5.98758641
],
[
3.04458509,
5.38426112,
2.68850293
],
[
1.80278106,
2.12089314,
3.52872529
],
[
1.86513187,
3.23142365,
2.38344389
],
[
2.83401278,
5.10079238,
5.335304
],
[
2.5029175,
1.02552149,
6.04130622
],
[
2.21402831,
4.83747272,
7.86505496
],
[
3.07527322,
4.02659287,
2.5373375
],
[
0.76896636,
1.60736113,
0.87663809
],
[
1.00553641,
5.52412797,
7.87698212
],
[
1.9797016,
2.41696109,
0.97941563
],
[
1.60823577,
5.79909939,
5.28234305
]
] |
[
true,
true,
true
] |
C18
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4191"
] | null |
data/MD/9288/MD_1359833993975341215669288.json
| null |
10634578350815203664552414991799708424280655520162900127003554574096730565805018338257517097877743640584102613871921695193948624411912431402476890590778763
| null |
{"enantiomorph_pair_index": "None", "index": 4191, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-79930-5130-63", "hash": "1359833993975341215669288762300204432935900045019598988436088259751310056196867289999325172704185259213916540622741285135934184004670714035743087096263957", "id": "MD_1359833993975341215669288"}
|
PO_2244786435829131493346523
|
2244786435829131493346523766420750608447900835275045584283038888998828454270839412044997437106044231243725833666035316883059256991474625134404153268769131
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7808788703173507452198716
|
7808788703173507452198716227432225513539514354211153466355626762433582696483502315226370763874855731211167342441827208348097180749119576256050280394965553
|
9437784855830211584076563993281176942124460821983315723867942089878260638467784981016079444545171402223416070157570184072225487992910490694164695279351508
|
[
[
2.3923750877247683,
0,
0.45415135102067866
],
[
1.2067646538377392,
6.285932129923139,
0.16919024988900694
],
[
0,
0,
6.449995811956428
]
] |
[
[
2.56235051,
1.54486444,
6.02217435
],
[
1.8962586,
1.93535352,
3.06180039
],
[
1.40121439,
0.88294629,
5.62968707
],
[
2.67783021,
5.71683514,
5.47927138
],
[
1.35739844,
5.12158169,
5.89881261
],
[
2.15278043,
5.66557079,
1.70183097
],
[
3.01855733,
4.01061611,
3.64594323
],
[
2.53467664,
2.95705088,
6.21354062
],
[
1.85814851,
3.34801066,
3.24986078
],
[
1.33814143,
3.64041946,
5.97426873
],
[
1.07787874,
5.50046858,
0.84950641
],
[
1.88946005,
6.05573558,
3.10624377
],
[
2.96136482,
5.4613599,
3.98192585
],
[
0.6986924,
1.25193736,
2.84600472
]
] |
[
true,
true,
true
] |
C14
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4192"
] | null |
data/MD/2558/MD_3424899905378839020302558.json
| null |
6406700519555739208515356218644804863082507304262919697534143418830625558631565266174612683380263350168853967656693410600176969434285630608652780337625953
| null |
{"enantiomorph_pair_index": "None", "index": 4192, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-152565-20-1", "hash": "342489990537883902030255866347139388558997764105728208217244369443567681920241479644186877354894144889901971894420069397007740825174253961837792714723028", "id": "MD_3424899905378839020302558"}
|
PO_1339928171445127044351349
|
13399281714451270443513491043093219818680692532044774132054956272441228496887156705820544423406173117772290316818692477370452514733512647134318772536241095
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1020980815605396663991898
|
1020980815605396663991898719370070007041215782590683826148157206834895737917705858814100561786149625254593934608167190133300500648875968472750981288529630
|
12365341791174440410197453690010857413704287541922080238215356270773304410661413530105667874959259799474320234210762877485157644875234782473125336200611976
|
[
[
3.244820127346549,
0,
0.7129432442815637
],
[
1.251544389024303,
3.055842514118292,
0.7744046586307333
],
[
0,
0,
4.28497
]
] |
[
[
2.4133845,
0.60479829,
1.93235919
],
[
1.3842855,
1.26049681,
2.62770872
],
[
2.92871421,
2.30993593,
4.45682136
],
[
3.86081246,
2.43708452,
3.36347216
],
[
3.12565707,
1.08642046,
5.11371295
],
[
0.91052186,
0.43128346,
3.70562016
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4193"
] | null |
data/MD/2599/MD_1078810904921541840322599.json
| null |
3015002463443715798476974124603245479871310986537111119239546669042070199324091683171990122224953808878470998507875990380833365257467487083205960732252569
| null |
{"enantiomorph_pair_index": "None", "index": 4193, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170329-7952-10", "hash": "10788109049215418403225996626670354262344478703252522014752683505295629413944926153603305487203779041238261844820179305246058591201220274423567147146843897", "id": "MD_1078810904921541840322599"}
|
PO_1126934795803405934705004
|
11269347958034059347050046796149403142431940619156155125062199140997827798534235980842329523638883169026873815545157533849382314288642003981872616112782475
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1048921762003862916112156
|
1048921762003862916112156459109366741310459359907974134099526745356381885454309004117881486818462534661750998590613086757863572217893261118212528545275261
|
2403761502578126466727147788151658940247174553977904833487903779227513774270573291022150190909938451600102013249499838703095408108083728395823599340424430
|
[
[
2.472649794748512,
0,
-0.0010074870429504675
],
[
-0.0017144778663228742,
3.6828971203653884,
-0.09372827465590397
],
[
0,
0,
7.535601702727703
]
] |
[
[
1.09128913,
2.76417888,
1.48627636
],
[
2.33077665,
1.95787632,
7.10946349
],
[
1.09442545,
0.95074427,
5.25548853
],
[
2.32736115,
2.61188655,
2.25898682
],
[
2.3309235,
0.82684123,
6.03470469
],
[
1.0959566,
0.13640125,
0.4633174
],
[
1.09454256,
1.63414889,
0.40525892
],
[
2.33000895,
3.45319873,
7.05508951
],
[
2.32698433,
1.94860871,
3.43148946
],
[
1.09085461,
1.57460598,
4.06006043
]
] |
[
true,
true,
true
] |
C10
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4194"
] | null |
data/MD/2748/MD_1338675625620000986212748.json
| null |
12646167085465617220260084929903673017100192175003411813456127977431522696702616838848455524374661100196686106154551238484250703602681539884735380375318047
| null |
{"enantiomorph_pair_index": "None", "index": 4194, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53848-9695-21", "hash": "13386756256200009862127487858740947999261282901210999496113853576203720891155492352130995278574266135250400198191012870552588479596581451919058226836434772", "id": "MD_1338675625620000986212748"}
|
PO_7479330584367215709617358
|
7479330584367215709617358819845429606365372557814422922924119655334270687929710631501360906887685013008600269482036018401676333304212500808703243556807647
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5887489164337785239467818
|
588748916433778523946781893993813164115098611091128223881190024029499048230714232815894689700823877797238995527357296820705673627832594725025011182321938
|
9219026510084512081214249652358543046281508177084409825957325970659231720716097759554825691285968596296448674467363194799762194632958819726004648921487696
|
[
[
2.453647245460389,
0,
-0.0036765941638284903
],
[
-1.216511255196669,
3.422449108010377,
-0.34531512360777405
],
[
0,
0,
8.536162215054347
]
] |
[
[
0.18427468,
0.15781231,
5.28306213
],
[
0.18186191,
0.50857481,
8.39440098
],
[
0.18623004,
1.63121916,
5.43248898
],
[
0.19386751,
3.37099029,
4.04531375
],
[
1.41516157,
0.9071763,
1.95170101
],
[
0.1880072,
1.895646,
3.88840023
],
[
1.42361826,
1.4638447,
8.28185467
],
[
1.41208242,
1.15628826,
3.41885017
],
[
1.41685733,
2.3857569,
5.91247247
],
[
1.42050466,
2.10950019,
1.07556618
],
[
0.18098753,
0.15274852,
1.41265783
],
[
1.41832707,
2.62118484,
7.35839501
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4195"
] | null |
data/MD/1709/MD_6527762733462239054851709.json
| null |
3543990084392114634816243972985844101606627476774906710249776140054030591803800606443862059474180992828645435404901738471392210151914579664823005159775102
| null |
{"enantiomorph_pair_index": "None", "index": 4195, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13638-5850-52", "hash": "652776273346223905485170981313430106003421384964330901034591008069552061590827487636333840084759264679187898959618138868646067689905923899257926599734050", "id": "MD_6527762733462239054851709"}
|
PO_8695111264395416686844725
|
8695111264395416686844725422782648588839612810961467254379327568355823175703835722245137952401077897091065801792392568506381433936079563368709077000728362
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6052149408311755119328036
|
6052149408311755119328036960434341592761199033554923412969872764046715947682915410265983538467592047905542844200470094148082501380053088689170045846457198
|
3700474896377958349244708160558245815700348701897474713053930264592662615476999399793846192905046127220139945041549098590207438860232232351143900083874845
|
[
[
3.215926938579297,
0,
-0.6586862392824002
],
[
-1.5096086126043966,
3.26567452974288,
-0.49353627734832245
],
[
0,
0,
4.255090000000001
]
] |
[
[
1.76473602,
1.27070845,
1.89579397
],
[
-0.88092619,
2.15276475,
3.52865963
],
[
2.33657325,
0.0218212,
2.08368861
],
[
0.05228218,
0.13553376,
3.83735495
],
[
0.05638991,
1.45572275,
0.06981176
],
[
0.82635865,
1.96746212,
1.10060268
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4196"
] | null |
data/MD/1991/MD_1001188155465053331121991.json
| null |
3819090777291004357055737798125777110041002274482640337606867808852459438010922944316895656772665428293280800679911177661429423287015215057590625082035919
| null |
{"enantiomorph_pair_index": "None", "index": 4196, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-28240-2315-32", "hash": "1001188155465053331121991451507514400926442527848023139166681153011231753155781711565140357297175677694838308568866038642218499443987017502778573872291027", "id": "MD_1001188155465053331121991"}
|
PO_2702596555884251672359478
|
2702596555884251672359478392668519069355333811542546784227439867424405060409160194661350235295576093025089873629173646709141888722526118749779237036737695
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8537798758965678501931994
|
8537798758965678501931994550032385369712011353745822105055709873738853482966086611498137492381655274270088520419615374789361943241095854831936894867693696
|
9969146024161043537977727824174447532180741738968846051311377307314540586950212861550175233525516206103818265792675989068779875259448673239225365694963603
|
[
[
2.4167915508834574,
0,
-0.4796043848614515
],
[
-0.2755790648753869,
4.824747637436225,
-1.3704390767035104
],
[
0,
0,
6.29863261147097
]
] |
[
[
1.46664612,
3.08831836,
3.81298663
],
[
2.2081013,
0.87770931,
1.18637686
],
[
0.75258666,
2.13059495,
0.17741088
],
[
0.37963029,
3.36935484,
4.66599921
],
[
1.64169546,
0.73736681,
4.61353793
],
[
1.04195045,
1.72917281,
1.62199873
],
[
0.33738684,
0.27338197,
4.36399195
],
[
1.99712209,
4.22243333,
0.15444348
],
[
1.18469219,
3.06217889,
2.33617105
],
[
0.67284813,
3.5685611,
-0.19230847
],
[
-0.11055699,
3.88627879,
2.13459217
],
[
1.89697381,
1.36700381,
-0.39137969
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4197"
] | null |
data/MD/2290/MD_3548646267458859093622290.json
| null |
12622814992008007221085213098685802832977801099580998189481532286870904855070124425054587378977624583531853665316420674464837896227755268031074928135969198
| null |
{"enantiomorph_pair_index": "None", "index": 4197, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148244-5888-36", "hash": "3548646267458859093622290279203256964390606451882815778918334434898410977867355325948932966177103753749283239040649418064514096014704949503096935406677918", "id": "MD_3548646267458859093622290"}
|
PO_1373948275894045725921550
|
137394827589404572592155033945313227376112559829838497129842083467355220211722359109892671062011132042420432849455823410556088530366612614344233289547153
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5307185952216985740199769
|
5307185952216985740199769211780781336965399929583894226279653359898241913648462897597362811559761035026320249344030572424247047203891074418023022284358209
|
5828818504228202394770030784013312163489241108928705060212310257425080874297941249554134801986086145410819419109254152798625305182111130087304815654286487
|
[
[
2.483249454566395,
0,
0.3826615998446971
],
[
-0.05006053931629613,
4.939007218796827,
1.1734957168972433
],
[
0,
0,
5.7562977110170666
]
] |
[
[
0.68391469,
4.03023755,
2.38355097
],
[
0.06845455,
3.73859766,
5.60822764
],
[
0.52786061,
2.61903047,
3.01584618
],
[
2.06593757,
4.28145714,
1.66841168
],
[
0.41339768,
0.07365191,
3.66328701
],
[
0.78496501,
1.55806677,
1.95511083
],
[
1.65599105,
0.83760574,
4.36512503
],
[
1.73620589,
0.6920567,
5.78889523
],
[
1.26271113,
1.77256484,
0.68033613
],
[
1.6212728,
2.32959517,
4.06496072
],
[
1.34945474,
2.93453598,
5.51619906
],
[
0.66060687,
0.1811091,
2.24470883
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4198"
] | null |
data/MD/4881/MD_6517600105780382446894881.json
| null |
10072870732676505155007343121944952766045481756321483359815309755154743420399860582267049344003117371516202469156361135888843256209369682342621202643569096
| null |
{"enantiomorph_pair_index": "None", "index": 4198, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148234-7928-51", "hash": "6517600105780382446894881052420689299745094916293987116378701480317251240398708635130466295298875651428450417733716540961459416710630377751524538390141461", "id": "MD_6517600105780382446894881"}
|
PO_1146198167396343499837878
|
11461981673963434998378781881164297784226720657735252787606977208232654934357802268731625013717353666375021095925896476326198203692063199164674722680172211
| 2025-10-21T12:13:12
|
DS_ll0wuxuhe5g9_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6365011210813061553541164
|
6365011210813061553541164658513361898019406879732248774918565407857014338342698531702829956604200981465721010911580045154277523937262212845633179421864732
|
5468164011051019641117924214738846471719307447150306142403284063169575028356033782176349769356571978893626678829541577363025094876424944740353481803406144
|
[
[
3.596269854116408,
0,
-1.0530316183636383
],
[
1.2309360009446826,
3.734866263008745,
-0.1897682866482334
],
[
0,
0,
4.321999580469346
]
] |
[
[
2.61489825,
1.84271582,
0.00019637
],
[
3.25705982,
0.3867662,
2.38959265
],
[
3.56112466,
1.2639655,
-0.92939005
],
[
1.27963772,
1.81192667,
0.41356115
],
[
3.17221367,
3.5795114,
1.90412642
],
[
1.07996885,
2.68518864,
1.5044533
],
[
3.37174882,
2.70852505,
0.81320578
],
[
1.83898508,
3.54480852,
2.31824158
]
] |
[
true,
true,
true
] |
C8
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_4199"
] | null |
data/MD/7819/MD_4680823861518984734987819.json
| null |
601572003075569841398539826444987973974264014092596569178115866754871698914570350817818295511337000719870538356433742935699640536985057948707750576797266
| null |
{"enantiomorph_pair_index": "None", "index": 4199, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102864-296-12", "hash": "4680823861518984734987819926550691799300049229160686179533710420413478571669980009689768943900539905522058006413843242087781732890920306901736926084311666", "id": "MD_4680823861518984734987819"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.