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_1796973694300299985146610
|
179697369430029998514661036437942479560541126982443410385244162423804890994550915973314173405119904336834507554981714648068185137698523708381480147518445
| 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_1263744998929194808219987
|
12637449989291948082199871814418858997544960013302239591130951319255164490135257656252452767693603798126731221362259162602694473572454656789416951416608321
|
6397379554077056804993462716354551702373112207934742451993882395292763069152725465275968369793775829168295329806631769565680226570549968549359624403401461
|
[
[
2.7768340751307354,
0,
-0.7691933951827923
],
[
-1.0718552956117868,
3.352846604411035,
-0.9305497141073948
],
[
0,
0,
4.706780000000001
]
] |
[
[
1.31597243,
2.67312639,
0.99990538
],
[
1.98547771,
0.59969729,
1.5764938
],
[
0.00966402,
2.48186537,
3.78742973
],
[
2.07934636,
1.95315667,
1.95188321
],
[
0.77317036,
1.76224454,
0.03238394
],
[
1.17590777,
0.48276954,
0.38671139
]
] |
[
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_3800"
] | null |
data/MD/0778/MD_1233088132307175322090778.json
| null |
4074880977294727246299030028573338873227194902751406988488384206068712247272038477730845020062614241905431077094820472060976176726996676173863783372727142
| null |
{"enantiomorph_pair_index": "None", "index": 3800, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170356-2444-45", "hash": "12330881323071753220907786246961197093332421769742030749587839180172061445488830223976527744630277145412229512055880225217373377104736747655079228880401422", "id": "MD_1233088132307175322090778"}
|
PO_4397444823491314001039150
|
4397444823491314001039150461133205846812271112459688991969468666138129401387764692921429160003358735547067004152375285647889131555912682440157119980043808
| 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_8209171063672294518554658
|
8209171063672294518554658502199819428493677833475228930535870017789584772045989659381284935268644880681101692697114972223045569614024194347020650493504069
|
1439628467460424663912885228316953302663528487956981417087557805480169035408475826895999422909623722335805846304188924198752329016618765035424384198070814
|
[
[
2.411332594428656,
0,
-0.47752037092250177
],
[
-0.36839618514772726,
5.244724385777442,
-1.79085920339932
],
[
0,
0,
6.310306239094413
]
] |
[
[
0.81344587,
2.59948827,
-0.93828965
],
[
1.89240891,
2.43916198,
4.48938348
],
[
1.61691567,
1.9177406,
3.1029757
],
[
1.08982156,
3.12898736,
0.44490363
],
[
-0.31136773,
5.06813971,
-0.26634321
],
[
0.26788072,
2.26019677,
2.6198286
],
[
1.03442779,
4.8084561,
0.21001184
],
[
0.49511314,
5.16763313,
3.79590482
],
[
0.0273865,
2.79040683,
1.40811347
],
[
1.6672326,
0.23773932,
3.31924624
],
[
0.23261103,
5.21920503,
2.48137373
],
[
1.83741826,
5.13455601,
-2.05647506
]
] |
[
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_3801"
] | null |
data/MD/7054/MD_1475087852996930346677054.json
| null |
7034335420411180323720681468221888383994857224783191209124168211706586051338683474329799623641334803677533575465395312974376752357556459282211656702560365
| null |
{"enantiomorph_pair_index": "None", "index": 3801, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148236-3608-26", "hash": "1475087852996930346677054112744452424475938182477797738085396742806260571930604688478263898294948753073666107138481740781710922272458322827756984736183641", "id": "MD_1475087852996930346677054"}
|
PO_1163242266733060200271010
|
11632422667330602002710109824896881989077989572039750430063471676403700382724959393105178215370703775705104660601070640784170745141745612763868942009183837
| 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_5806518351554342089974206
|
5806518351554342089974206192523571886601077013022642796206288889932217780861029567608298100732241086901842338866019519053147839082597805468621730816060894
|
8266557905709742948493898195790370035216723458440230332882691272017398070917951250918921563942280921999359484014023564850371182944957589343605849921346239
|
[
[
3.184929938811936,
0,
0.456648152147139
],
[
0.6051348719250172,
3.127710332830912,
0.4557732804619388
],
[
0,
0,
8.541521108897953
]
] |
[
[
0.71548703,
2.03768405,
5.53537892
],
[
1.06960478,
2.91888785,
1.23506622
],
[
1.91062208,
2.05121652,
7.51834863
],
[
1.89708134,
2.04282413,
8.83146079
],
[
2.73965412,
1.17465778,
6.57476404
],
[
2.59984474,
1.06625381,
1.23688245
],
[
1.0574966,
0.38003595,
3.19325249
],
[
3.29293615,
1.53208742,
3.64888322
],
[
1.53295407,
0.0917014,
1.81774664
],
[
3.09626923,
2.05763987,
2.27447178
],
[
0.5360048,
2.57409065,
4.16209083
],
[
1.67409862,
0.87603235,
5.53627867
],
[
2.16542267,
0.59759769,
4.16281638
],
[
1.21386497,
3.02979251,
6.57255842
]
] |
[
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_3802"
] | null |
data/MD/8122/MD_1124053154428192353208122.json
| null |
10511879739894961105744348386508530550899671481391675515606046006522402600596145598620664117133522934529365203920184053359836593783522491950119295619397532
| null |
{"enantiomorph_pair_index": "None", "index": 3802, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157689-1881-43", "hash": "11240531544281923532081223417885879204724163367065266935587611044312788061994682757173966343379110662980098447313374146026142333803102174002124685935196095", "id": "MD_1124053154428192353208122"}
|
PO_8612616892836083770009512
|
8612616892836083770009512411565419827306619818918412438429691107467021366945143882266884313378645598537246228899545069982706811777440799647782344233887667
| 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_1190108833431089741808591
|
11901088334310897418085911808676693714049789516584906502901602147342107847404370571590820022147312610913273114843948621483349693496118404085241914694029704
|
7868574295993251922987500336868547505663039958984335271800574348932349474693977621582335744014366980920284841435122760865421775746703841806476662320301735
|
[
[
3.073816979183454,
0,
-0.2544419921779848
],
[
-1.577561178615379,
3.3216096782930893,
-1.8473857208756757
],
[
0,
0,
4.2015680174906445
]
] |
[
[
2.26084923,
0.22178494,
0.64884584
],
[
-0.31604732,
1.33039386,
3.00278716
],
[
2.26556843,
0.21933502,
2.05290383
],
[
0.19059342,
2.43240344,
2.30745535
],
[
-0.31066942,
1.32709072,
0.20584921
],
[
0.18221683,
2.43797846,
0.90157265
]
] |
[
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_3803"
] | null |
data/MD/2201/MD_7964080470430991647722201.json
| null |
11126695616214001202828514783969920419613057608697006001596458076663737180700882942081789352134365021368943022460546329953494344756286624002173706649639191
| null |
{"enantiomorph_pair_index": "None", "index": 3803, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72722-2079-7", "hash": "7964080470430991647722201627853720980813349094116613038410302692782612130541760995123767770665178590568751568890137760181167409806162980570385624974611565", "id": "MD_7964080470430991647722201"}
|
PO_1970659284413976727462615
|
1970659284413976727462615697276873560535271159261510825003002369784587784609036361154241567000576884404122951482627803827492612530579693325950807039856913
| 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_1052070003661247378540792
|
10520700036612473785407920571349981605376644723116767119854834570299359422633827608472677064397173649303890144837925992507853504342412052807562436266405699
|
5684128615571152210770747748039685681002323383726061934383474355247483406496265750992466596069778102452774269555684895763211720978748166742285974051176513
|
[
[
3.1215630442958915,
0,
-0.5359011414301764
],
[
-0.31874851992931075,
3.288831434872008,
-1.529359668011617
],
[
0,
0,
4.202754001820343
]
] |
[
[
2.14516899,
0.5377735,
2.58696135
],
[
2.61550901,
1.87563093,
2.67765943
],
[
1.94726102,
2.57586964,
1.64081348
],
[
1.19885159,
0.42843249,
1.51483199
],
[
0.41640183,
2.37782865,
-0.10740995
],
[
1.07690631,
1.67901682,
0.93428927
]
] |
[
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_3804"
] | null |
data/MD/3929/MD_7521253306711853586873929.json
| null |
2686233612563742459748385722467106148150739678594631578108098906193787294186448054600669710239735268752603694120789360747805892619754191363444056859328675
| null |
{"enantiomorph_pair_index": "None", "index": 3804, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53848-9695-50", "hash": "7521253306711853586873929658520319681136338875609555493889648798764201893818780560514718400355021793382737567081190487974998765691772818304174215054561486", "id": "MD_7521253306711853586873929"}
|
PO_4937289750653446774177046
|
4937289750653446774177046315428930760786670794440835512112031189901720053750267773274756409094896713082900823078362276060975835819945776419091100820069390
| 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_3993823813627626547794932
|
3993823813627626547794932795009823502295535636114632458385052641984642682203126699631250351037850392436931412654689858154964662968935410135644347004463340
|
12480871508637812965391873811246974747777371544361980374036084681372392970314991684789520343871445307204069454422103750480007536969507996098210430906807258
|
[
[
4.17447110481963,
0,
-0.41985900122599296
],
[
-2.1656230178154385,
3.54800825917527,
-0.5836408464390036
],
[
0,
0,
4.78746
]
] |
[
[
2.11412625,
2.74152285,
1.79036506
],
[
-1.84691514,
3.21715794,
0.92107901
],
[
1.07981202,
1.89580349,
2.09717683
],
[
0.01165713,
3.44049073,
3.49147101
],
[
2.83409987,
1.06567561,
4.07365221
],
[
-1.46230332,
3.31933441,
3.43075338
],
[
2.16217563,
2.3841836,
-0.70871567
],
[
0.14404688,
1.09767417,
4.46690314
],
[
0.75806691,
2.15737941,
3.57456825
],
[
0.5141531,
0.98504364,
1.1768372
]
] |
[
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_3805"
] | null |
data/MD/6899/MD_1277162274952614671656899.json
| null |
4062860344693383768574077400964248943566893133221351139538204845453406726228433495408284910661150281955193987990958919066121200108429426065459850090732552
| null |
{"enantiomorph_pair_index": "None", "index": 3805, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-28260-8517-1", "hash": "12771622749526146716568991859132116497451818144594900833692236078861465406038302276269856116742771377119158256874790952461289215501405926593607937380524192", "id": "MD_1277162274952614671656899"}
|
PO_3331437641509818515070906
|
3331437641509818515070906655750900652836820769255080454055594003105217315369730496878689882930356888476225255101669134647276018910439003715590693976629459
| 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_4716240057298396761997952
|
4716240057298396761997952475346310663729227328299768062752250091001800628692079525181799700270017829382239214890764860019389732281103745691579552191303246
|
12224408330854961191301562498305755280605282809063606777901118293053782727653580868557836340582422818486714012892885597149651399813703260604007279402443761
|
[
[
2.4989082438674015,
0,
0.0076651895958337705
],
[
-0.0023972088410211595,
3.976839638327267,
1.5028464703085356
],
[
0,
0,
4.8200525689359
]
] |
[
[
2.35783865,
1.35804178,
4.36162993
],
[
2.36334622,
2.51215628,
3.3073695
],
[
1.10947906,
3.08124493,
5.283966
],
[
2.36163508,
1.59746252,
2.08871177
],
[
2.35941848,
2.26878025,
5.58317952
],
[
1.11133053,
0.78572226,
2.37846736
],
[
1.1086664,
0.62188084,
3.95563005
],
[
1.11181502,
3.24657035,
3.70488705
]
] |
[
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_3806"
] | null |
data/MD/6078/MD_3638503496008786007726078.json
| null |
3707756785843182023172458849441218412799979062668238111631703257182557282864579447134715018674034693299475667055169283724310039779698999532155167743528055
| null |
{"enantiomorph_pair_index": "None", "index": 3806, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106869-4718-4", "hash": "3638503496008786007726078369470602653232360706368185076921031010975328589986258912534646927172920341128706489191067751603577344157479130786183405529953024", "id": "MD_3638503496008786007726078"}
|
PO_7312871110688960351629665
|
7312871110688960351629665606894238153510659463362457575877774840952606932422166408489074702950959090553347699961966869771178860374867696797163190384623585
| 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_6501554760694471877164736
|
6501554760694471877164736066446893914002655322559178868661324358174353972915195064427888834924396054550798198521632556590784319256463929695355988713848294
|
1100442610481203737434944052578128011103598594139297719085983690815024920963129939095641684957419179554658557989651255615571572406675997848953572454745770
|
[
[
2.412131972307369,
0,
0.46550986860920895
],
[
0.9388654647739731,
4.095397313077299,
1.348200377056012
],
[
0,
0,
6.436655098016425
]
] |
[
[
2.21754414,
0.32604027,
1.73417664
],
[
2.38453378,
2.78182254,
7.25907147
],
[
1.0405091,
2.44604149,
1.30945061
],
[
1.81241402,
2.60193336,
3.67948081
],
[
1.02720179,
0.95643819,
1.41323614
],
[
2.6352959,
2.72959845,
5.94290043
],
[
1.56623276,
2.64510913,
4.9983997
],
[
0.74456352,
2.93358515,
2.72677123
]
] |
[
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_3807"
] | null |
data/MD/1977/MD_9989571439317155172181977.json
| null |
5633292430417038138794071302587181720192215741510423710212224650494668454581972956913796118826650602327078063033785845885690822650059731683933566822181585
| null |
{"enantiomorph_pair_index": "None", "index": 3807, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-75995-2520-5", "hash": "9989571439317155172181977600205429639014200970612687491363998579486081184862531659373607108051643382429678194870166243193391028986381355986920795992585826", "id": "MD_9989571439317155172181977"}
|
PO_2882171487988316974247946
|
2882171487988316974247946859052587198892463139396702994891941437010052041442509291723185262216146449404763506752357080136316189768611099132368375131790310
| 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_1293880665859606334756046
|
12938806658596063347560464307447587487319521039086250829167525750315533395432935111891102189096176447187679750667842922255633969760374716799745255803387047
|
5209419222548962416494434464821599550540482211552994578882247081060205048705877620840664638082835067467904901918294461845834860539170877805299261368240928
|
[
[
2.839053335900967,
0,
-0.8203915528633836
],
[
-1.4358266489980986,
3.277227284734741,
-0.6588076580588987
],
[
0,
0,
4.718047589267332
]
] |
[
[
1.98411699,
0.48300801,
-0.25527538
],
[
1.09839185,
2.5116955,
-0.66901653
],
[
0.64136943,
1.62449328,
3.01656133
],
[
-0.21597499,
2.32857299,
2.129578
],
[
1.19069732,
0.37574686,
3.26328317
],
[
1.95639437,
1.80835924,
0.21785497
]
] |
[
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_3808"
] | null |
data/MD/8276/MD_3378733804186390252338276.json
| null |
8107439266318399080232231908827241726800545251636088995336286680454218195781175714950162245993177250913281828914641199956710848180416660457861370850942367
| null |
{"enantiomorph_pair_index": "None", "index": 3808, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-172947-5402-34", "hash": "3378733804186390252338276519652393773742381253219629774866653758170278443278358496027369185321772411834302323606040591394951563719465786439552735293531375", "id": "MD_3378733804186390252338276"}
|
PO_1136672391008798101136003
|
11366723910087981011360031283573237819295848840698534059287312623548200284690408813345307548479038274360866533422220796795351106140877815024152897938625065
| 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_1249065833543581786226454
|
12490658335435817862264545529505204106094708409742182815564133953891570406885426411574962024135676650937245140165753863349344800485431185570904169742277555
|
4189364479445586538269491902007406056490172228006044670719524252067455681737823226558043351440348492725390088927359206384601970766430653474328720931029146
|
[
[
2.9194955665272726,
0,
-0.40242272180829347
],
[
-1.3603469041290417,
4.404616515079958,
-1.4710680108153538
],
[
0,
0,
5.628787597521294
]
] |
[
[
1.38106004,
1.2535617,
2.75981429
],
[
0.12018621,
4.2728895,
1.16649761
],
[
0.79392772,
3.54259642,
2.18058643
],
[
0.78688046,
2.15424693,
1.8707839
],
[
1.35891173,
4.09765998,
3.33188918
],
[
-0.96607533,
3.19709891,
-1.00566551
],
[
0.10515074,
2.02492581,
0.65619521
],
[
-0.29855595,
1.078409,
-0.30136666
],
[
1.94562541,
1.80886756,
3.9114612
],
[
-0.28329829,
3.32777847,
0.20777168
]
] |
[
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_3809"
] | null |
data/MD/8652/MD_3533131553161398630198652.json
| null |
10666967385919385735156199893977919519514767028895328346160137609391092061221758690926248216087650116916754766401729663965256357299661069448511551843193054
| null |
{"enantiomorph_pair_index": "None", "index": 3809, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72726-1363-8", "hash": "3533131553161398630198652886022483975606621785046499233174330299131070062394122522749996711019296896096978781384557154713227318324266556457811594169554902", "id": "MD_3533131553161398630198652"}
|
PO_1856899477815972895754785
|
1856899477815972895754785157013694386364933601969695795423769055175374778191028543784224390927935203684913344371358773356136749322351618281686857083194172
| 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_5776941142037136691167721
|
577694114203713669116772171340163842676638264298664478567068322343340399805805075774810601188572687225214789970093017093855415236924948935183024070116449
|
10526407159757885197568402992082624231979713238021307843722460202755198891351512333480203625490142019996824974973751036879725518880917523376646765782566280
|
[
[
2.445359175568817,
0,
-0.007275944020907005
],
[
-1.1665655330962512,
4.42446004099474,
-1.2566452604982399
],
[
0,
0,
8.831422164849378
]
] |
[
[
-0.69294285,
3.88375244,
-0.16401863
],
[
0.48020822,
1.58499954,
0.39795657
],
[
0.4971936,
2.39094387,
5.4531854
],
[
1.70421441,
1.14226803,
7.11761737
],
[
1.70016136,
1.81350649,
1.03955793
],
[
0.52655451,
4.11517294,
0.47935796
],
[
0.47469194,
0.89959104,
5.13439428
],
[
0.4833145,
0.83695413,
7.9402262
],
[
1.69279514,
0.36406373,
5.83645838
],
[
1.72276368,
2.55059281,
6.3762
],
[
0.46463629,
0.12589841,
3.84785319
],
[
1.68738432,
0.43520024,
3.02493631
],
[
1.69900217,
1.90524364,
2.51165096
],
[
-0.69497894,
3.79112252,
7.19825011
],
[
0.50235119,
3.29737504,
4.26235336
],
[
-0.72376584,
3.14042984,
3.33779733
]
] |
[
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_3810"
] | null |
data/MD/5142/MD_1392202314640766180905142.json
| null |
7819492890937253419339493308455849482388507053109904979073573542945131056598773888602689531225843787087296956706298565176558019456215486129978772990160676
| null |
{"enantiomorph_pair_index": "None", "index": 3810, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80202-9135-27", "hash": "1392202314640766180905142167955006239946463625396143104240521010751901529146338996624565132236373617659502103165594185812484061420367483833034983911356697", "id": "MD_1392202314640766180905142"}
|
PO_6189113790364271958562997
|
6189113790364271958562997287916838592613575815795071096473158432223742927083035538762094331862334776052997632268665419360547561380169727877285945375511290
| 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_1121826183162392195301331
|
11218261831623921953013311074853703107351589268481579627349050582910355721947315062560926056762950577812846113234550373362855056101385503687032418011494258
|
3659789295326269588344772821161497660957066744175055338410621118814047131456340617477046550313106380165867855730441710184842690500758393019258493751131519
|
[
[
3.252161138570191,
0,
0.7663763216422045
],
[
1.0019495037909798,
3.8466570100643382,
1.1532271239253902
],
[
0,
0,
5.589818110321098
]
] |
[
[
0.40718412,
0.45632554,
4.5320643
],
[
3.01395419,
2.51958104,
6.56518985
],
[
1.12745608,
1.34125544,
3.59127286
],
[
3.36167216,
2.26258823,
3.68190739
],
[
3.88052906,
3.55474444,
4.12317117
],
[
1.92386067,
0.77302231,
2.52587274
],
[
2.43862798,
1.29898561,
5.62380759
],
[
2.02508294,
2.10059908,
4.45742049
],
[
3.1697829,
1.71722597,
2.25771015
],
[
0.82771982,
0.44024512,
1.51725512
],
[
1.31735229,
0.11590451,
5.7267548
],
[
0.97475966,
3.14713816,
4.88115757
]
] |
[
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_3811"
] | null |
data/MD/8280/MD_1031079352367107155358280.json
| null |
4911655358587583220207979053981369067140602413426628687174207864166553193932159913474631437905430837669599912060453436472002613225698376183654631115410925
| null |
{"enantiomorph_pair_index": 1312, "index": 3811, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-113062-5806-50", "hash": "10310793523671071553582805923762771244109762524452394792071095106409508061035288441793828289857456787966223202466137877299418014195735487903704361265095736", "id": "MD_1031079352367107155358280"}
|
PO_4693682124981345362750322
|
4693682124981345362750322348234349058207627049873450173104581789535657804517817380400660243295108818767894499748945908712499671000975547048346721438292614
| 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_1088676646483569006600165
|
10886766464835690066001652485720442202943714005050119121351845572340835863482240007437242093327237804740455296838384337335226533173416669309004050870465549
|
7195737486410623336942185066118391296895771189629803976590469762223647144069095490408847869522130465121315005864887831195350488830036003677346077735515411
|
[
[
4.205147380234318,
0,
-0.08165043850740393
],
[
-2.0878843208956788,
4.809990849420172,
-2.1678734513311135
],
[
0,
0,
5.76849
]
] |
[
[
2.44562433,
2.21322475,
0.20368377
],
[
1.74808022,
2.21306698,
3.10219642
],
[
-0.35827995,
1.00911982,
2.97367894
],
[
-1.75140927,
4.61644302,
0.63293751
],
[
1.75514182,
4.61624644,
3.45161369
],
[
-0.34764462,
4.61646813,
0.60674902
],
[
2.44990056,
3.41553309,
3.26697055
],
[
0.33968849,
1.00904209,
0.07631131
],
[
1.74430051,
1.00887095,
0.05015003
],
[
-0.35454236,
2.21326332,
0.25914505
],
[
2.44226249,
1.00898947,
2.91846702
],
[
0.3430317,
2.21339324,
3.12879727
],
[
0.34725963,
3.4159177,
0.42240079
],
[
0.35131658,
4.61632537,
3.47768463
],
[
-0.35104809,
3.41574684,
3.32209927
],
[
1.75150625,
3.41567662,
0.39602478
]
] |
[
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_3812"
] | null |
data/MD/0323/MD_1169681350155624715680323.json
| null |
9114247267089505915760977837278859207357708743975221921829587817986856527193387137804192619233558479195172025377240859443444371825348724694229415228774538
| null |
{"enantiomorph_pair_index": "None", "index": 3812, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-134179-5260-42", "hash": "11696813501556247156803237343657134515514897886884665074047013897085816754043482090381701666792648747801680925459488505184333077120037109350390791632184121", "id": "MD_1169681350155624715680323"}
|
PO_3012228185009936874452173
|
3012228185009936874452173296499356291345132763989025095921771552978370961689742324309367176383517018015160098094875363290295002925497695393947179186345012
| 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_1232833859810633319334853
|
12328338598106333193348539637752244839486564775861603703221853537081510502762793175109283685667072787082723968740662555530042601426628877593872569924712418
|
608250315236986814173520867681284596890295791207199010591493135380864456518745798644488543249187567438727317196319600650447193182627950166762710039939998
|
[
[
2.686229158926492,
0,
0.35089144793378907
],
[
0.25759771843778756,
4.518174937373376,
1.1054048689718758
],
[
0,
0,
4.673923744289331
]
] |
[
[
1.49518253,
4.49268981,
4.32644239
],
[
1.34430332,
1.98829147,
4.82855499
],
[
1.41106381,
3.09407629,
3.95552717
],
[
1.26115731,
0.58938444,
4.45801065
],
[
1.39885714,
3.06765034,
2.50269942
],
[
1.47560561,
4.37653955,
2.06673812
],
[
1.28288184,
0.70566831,
2.0439149
],
[
1.35608654,
2.01483574,
1.60829685
]
] |
[
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_3813"
] | null |
data/MD/0303/MD_7576939710473313909190303.json
| null |
9207674888612832689523145302816106170528034866633482335330636388267197984377583920847577329031301297128758304747860883662131230070352676255346102677071946
| null |
{"enantiomorph_pair_index": "None", "index": 3813, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47674-9528-42", "hash": "7576939710473313909190303393351296204629598322205011903736037422245692984829652013374584833979603969075636560952210040779898278441444777173917710350857932", "id": "MD_7576939710473313909190303"}
|
PO_6103407064946123374787836
|
6103407064946123374787836877134355862757872419178544212050343987540850866254164130300092335309563324569971779999306001828738509073561518695028614593056346
| 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_7434888377472165413893282
|
7434888377472165413893282358732183827020354813509587683363020093614501645084489186462816617200453352905860580002658073584307653690481886882799909102391294
|
840245765886573396975581515074224331428436933676195845941899609954140865485678293082970976189676866109050698241152487515067777829915086889523325346113795
|
[
[
2.415716436370914,
0,
-0.27261364886485595
],
[
-0.7987613424169488,
4.0937813971208765,
-1.3900276554228024
],
[
0,
0,
5.90983
]
] |
[
[
1.48920541,
0.2293783,
3.16554193
],
[
0.21407172,
0.56668554,
2.68640639
],
[
1.22240146,
1.59435063,
0.72874478
],
[
-0.31811875,
3.29487099,
3.73304264
],
[
0.82305978,
3.64076776,
2.98828982
],
[
1.0896117,
2.27611695,
-0.4843814
],
[
-0.18554417,
2.61310733,
4.94606319
],
[
0.08116349,
1.24864238,
1.47357999
]
] |
[
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_3814"
] | null |
data/MD/9864/MD_6892998791027407944479864.json
| null |
380916041734166017459033089078458157148822538843084204483860149294851245561911779860973911393043680626252214291878516777234355570295244421692572664576596
| null |
{"enantiomorph_pair_index": "None", "index": 3814, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80162-1658-34", "hash": "6892998791027407944479864265406054152204779575140927968465562389845475923544193024719986657354409669392050008604890802105339742486700592208947251268653114", "id": "MD_6892998791027407944479864"}
|
PO_3865431422186199131378363
|
3865431422186199131378363569990637195215241410948986269496368515390462664630248813151123974506698091982404428901430274692499834005078919059826632422390896
| 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_6542905786245421535177356
|
6542905786245421535177356474383586145790160310353650713113403562865704841369087870611259999793885519515380167216342447428868531683258634230601380702622202
|
253462410216947618748050366621030927308695368655299528456763667835572636064573705814972214273947894651629712034085958983629816546242187423746644128103155
|
[
[
2.4435938491098903,
0,
-0.26087746355772184
],
[
-0.24365191022482174,
4.937531756137945,
-0.8746581081617785
],
[
0,
0,
6.678547755341342
]
] |
[
[
1.97465961,
1.29263386,
3.15542265
],
[
0.96144724,
3.53037732,
2.87233315
],
[
1.95331818,
2.34725381,
1.07103546
],
[
0.6348154,
0.6010292,
0.05440228
],
[
0.27132281,
4.22175062,
5.07110936
],
[
2.0919032,
0.20182413,
2.13249748
],
[
2.11468823,
2.62828528,
2.56348205
],
[
0.48564581,
2.99475082,
5.88843357
],
[
0.68603324,
4.28038301,
1.54542095
],
[
0.65763765,
3.0567125,
0.67020379
],
[
0.55455739,
1.55030237,
5.49462703
],
[
1.94393801,
0.87355923,
0.75187043
],
[
1.36083491,
4.41660552,
4.0452466
],
[
1.72478428,
1.01188467,
4.58453975
]
] |
[
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_3815"
] | null |
data/MD/8559/MD_1309300822246208945408559.json
| null |
5115033585978142896731885442588089556542685303428128525697355849244219421087481748825016647811999791840516770016868430205269145061239453822759687237785550
| null |
{"enantiomorph_pair_index": "None", "index": 3815, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126138-5994-1", "hash": "13093008222462089454085596509485760823126619347209796851577004818978927003808153224809302450165700719029736659659642111126694075905430138180733393648420298", "id": "MD_1309300822246208945408559"}
|
PO_1736505067819030059317909
|
173650506781903005931790906426919157533297069578416832530947728897537861435020018679872393583246223011519496235910478303001926254757090395288789610206855
| 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_6845824495975247606028878
|
6845824495975247606028878667422572054879824534141405033308036913072405732536417390586660594442549093028062052004801862788801234857987766563341351888982897
|
6299589738990803832285166853280716334672915752927985138994060592986920031514202513749478131470626962867764116867019709660076721951142136071231532367686485
|
[
[
3.3511700121991894,
0,
-0.008181793011392841
],
[
0.1513114964814743,
3.3518165540524945,
-0.008128752191936294
],
[
0,
0,
10.426422050462346
]
] |
[
[
0.50872334,
1.2585506,
7.45323326
],
[
1.66697044,
1.92487266,
9.71486423
],
[
1.92764181,
1.55942109,
3.10414794
],
[
2.54772871,
3.27583174,
1.42698859
],
[
2.25042439,
2.93485155,
7.51988273
],
[
1.63174342,
0.70012245,
6.64863011
],
[
0.844774,
2.68299263,
3.13516438
],
[
2.75068813,
2.31523802,
5.22431031
],
[
1.99855282,
3.20501232,
-0.00133332
],
[
0.40229827,
3.24646454,
4.50372334
],
[
0.69645523,
0.96606764,
0.01562746
],
[
1.10993592,
2.37575601,
8.34843676
],
[
2.72376223,
1.81886288,
6.65437713
],
[
1.30279605,
0.44673296,
2.31400661
],
[
3.23824217,
0.15757768,
8.31648415
],
[
1.54208571,
0.16368418,
5.22014438
],
[
2.79545856,
0.74634681,
9.62702847
],
[
2.47821976,
1.07550281,
4.41551761
],
[
0.21038236,
0.97111484,
1.44822743
],
[
3.05594585,
2.13046521,
2.23088657
]
] |
[
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_3816"
] | null |
data/MD/7914/MD_2528385981587960804757914.json
| null |
8040678272743368682729384926466230170954381495484846453552051600741200491736626105222489931742908610823053907470133924484790310284300798885579438789127017
| null |
{"enantiomorph_pair_index": "None", "index": 3816, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-149239-4565-8", "hash": "2528385981587960804757914740987540731252556739595027503834287751396122783374850195429724784087704413035724028502150423908489976710784955834558420295681094", "id": "MD_2528385981587960804757914"}
|
PO_9064642506591913520966404
|
9064642506591913520966404591474022313875708441666010806394740139446044808270348262758971287273753659150122605103036537321611507981953504289271449288518552
| 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_2690653184857133630576155
|
2690653184857133630576155145575384424583504886357009619102756251943703996371145529408113836016018398483491052752993426062764957876511657999869108519903615
|
10754212518825045733149081458197508469091513919202640313838732085394846639013740935607298099000574411910124355005909824277362693323433063512960951778548814
|
[
[
2.7360929778680907,
0,
0.09082387605096214
],
[
0.08272852176286782,
3.35363928628174,
1.361453520761777
],
[
0,
0,
4.8075
]
] |
[
[
2.07022722,
3.29743692,
4.79694893
],
[
2.04103914,
2.13854122,
2.84356752
],
[
1.99229251,
0.14116249,
1.11513106
],
[
2.00536248,
0.66180745,
4.64552716
],
[
2.00963007,
0.85814196,
2.32546764
],
[
2.03967074,
2.01813239,
4.27689574
]
] |
[
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_3817"
] | null |
data/MD/7671/MD_5980676510453413754497671.json
| null |
6481563997945205526335112550660368681988403139849162610605174823536334307089976501804937818182915434031930870419564570820064521751053078575043291175039756
| null |
{"enantiomorph_pair_index": "None", "index": 3817, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-193942-6433-45", "hash": "5980676510453413754497671991226486378382008650391937862215582544377895301923636461261436634531511224512556408725691625368282445158392789768729499974574632", "id": "MD_5980676510453413754497671"}
|
PO_1123667664195620217326238
|
11236676641956202173262382588358468048571476190095221350894670802185310163559066815827128241726809647581375701020477348981813249958167008791544906774544247
| 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_3831342738538863785334377
|
3831342738538863785334377182451849965835042110079403711223455684460648178510215801511841424333968964217783579409392037004960559893865649070779861967916211
|
11253132847779202942836630296167419083056762818265218732672168725700847680924974419344629226438639435862047636083889236066947529909435622638407221348656848
|
[
[
3.294312466764071,
0,
0.7394859940680564
],
[
1.280569630573831,
3.0421298452801273,
0.7527655691567674
],
[
0,
0,
4.26842
]
] |
[
[
1.06126068,
0.02351575,
2.75077075
],
[
3.30710282,
0.6740877,
4.16447452
],
[
4.05910258,
2.01943275,
2.41549113
],
[
3.11828091,
1.89429486,
3.49786835
],
[
1.53976664,
0.84813844,
1.67074041
],
[
2.5880442,
0.19740682,
0.99661343
]
] |
[
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_3818"
] | null |
data/MD/7904/MD_1886820388319751196317904.json
| null |
6105364373260056952717437866347662174696062151270254210457803872576177510997588563523931768945856671174447954587290671004065320299246999384640419143080003
| null |
{"enantiomorph_pair_index": "None", "index": 3818, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92128-7037-41", "hash": "1886820388319751196317904036869748062624866735140858925545458406674898259987014700623497031357412703757564976068846287933107775848024891591012680839343470", "id": "MD_1886820388319751196317904"}
|
PO_2262180125813826171180373
|
2262180125813826171180373078363223978459348201714280495852339725077074526080897552399049888389743537444159979011707294460996015381829966782645060609196321
| 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_3805379547338598556006070
|
3805379547338598556006070273862721426802982879441862152380427438133753341200081614776144150643579941419521061973073813408817086429848379850170004230075878
|
8058336272165976706388485342114188546359100712759849673226604588874338039881592414311233757096541011267524337701520633808501332169488434153247613495299839
|
[
[
4.036425883036621,
0,
-1.19107269755126
],
[
-1.8578950291296452,
3.58461185553626,
-1.1872743092213522
],
[
0,
0,
4.80375
]
] |
[
[
1.60054881,
1.69781108,
-0.62117353
],
[
1.98021132,
2.32047583,
2.84579418
],
[
0.43017563,
2.47858886,
0.03442613
],
[
-0.80049454,
3.15869032,
-0.62068918
],
[
0.82989449,
0.62147609,
1.63880832
],
[
0.74967165,
3.00041716,
2.19060336
],
[
2.20804886,
1.27304497,
1.77453161
],
[
1.43765406,
0.19673572,
4.03396014
],
[
0.03721387,
1.83137375,
1.37050666
],
[
3.00064146,
0.06327206,
2.04214746
],
[
-1.45543705,
3.50096444,
1.77541207
],
[
2.63562692,
1.97832753,
0.4509269
]
] |
[
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_3819"
] | null |
data/MD/0459/MD_9940432250600276616870459.json
| null |
13134408959247000361866163771695842616335780495320480876452235790408773191137131588425529216967422569194684603399679946645610324777499246477722258044816357
| null |
{"enantiomorph_pair_index": "None", "index": 3819, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170869-294-5", "hash": "9940432250600276616870459019103448725086227336940062349669111468397473001152585754939892375007704844711370797394718973050295150497004399860428466094813256", "id": "MD_9940432250600276616870459"}
|
PO_6384663572483096987022125
|
6384663572483096987022125657599601588774856470830653331175311490126962484912626567817948029209340961078919034962543338358228753155486368811549078345262667
| 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_1155560453416466474911635
|
11555604534164664749116350759777569304303927500354436794576159050604495127098160047486818665135530964529373214553397050786439578938337240572346894289895001
|
12910563036440648802796651980015556725775432206584464367679355939127233866054738244840661700052712668724959556033589175126344221934613286919124924939424574
|
[
[
2.4564399985491763,
0,
-0.00008442584599792165
],
[
-0.00007676342860590013,
4.1307652816024065,
0.011026822550230688
],
[
0,
0,
8.27756358836237
]
] |
[
[
1.72561962,
1.26770522,
3.53444191
],
[
0.49504467,
2.35775449,
1.58901688
],
[
1.7317226,
0.32132756,
1.35675148
],
[
0.50100874,
3.80884743,
1.44065331
],
[
1.71536412,
0.31766349,
7.18923301
],
[
1.72401791,
4.04011663,
4.28571212
],
[
0.4959706,
3.18749776,
4.28195814
],
[
0.5002073,
1.99915507,
5.43428259
],
[
0.48876889,
3.80611282,
7.10924771
],
[
1.72334943,
1.7419714,
0.94907692
],
[
1.72490513,
1.73903479,
7.60127903
],
[
1.72638678,
1.2643467,
5.01576476
],
[
0.4964279,
2.35439651,
6.95522959
],
[
0.49702107,
2.00320012,
3.11473353
]
] |
[
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_3820"
] | null |
data/MD/0192/MD_2208421791447184011310192.json
| null |
3398136426056150301951778127504638868431733053916542029067267194193144993229922267028519294530794486059708152932012572059737654346961577057955128688933548
| null |
{"enantiomorph_pair_index": "None", "index": 3820, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-96684-2672-39", "hash": "2208421791447184011310192345971673434868124703430456729467144135483713353357406920320544318682069539776048624885587397252473728986644304709626408465118580", "id": "MD_2208421791447184011310192"}
|
PO_9534386563486342032533763
|
9534386563486342032533763489094474356493369567982635826919489664089744718082267012424332610063019532689094455642095957386868092847153399505503415512616244
| 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_5932023185412568388749056
|
5932023185412568388749056821981617662424220459630229311784016769234885596974475191656815413895791735658285089868009436278708738747681962046956968194049435
|
3685632688218278437876143520112690116942383972097512938163678456983862071612880733569446420066914476540268230362735703906314950944153530937814163629259286
|
[
[
2.423971155909925,
0,
-0.17610668617829905
],
[
-0.09589199123928425,
4.024086803063485,
-1.2170608725230085
],
[
0,
0,
5.82596
]
] |
[
[
0.30254318,
0.92675653,
3.61679659
],
[
1.64318018,
3.61799129,
-0.23925099
],
[
1.70755311,
0.93599647,
0.58288232
],
[
0.23822615,
3.60876676,
2.79510697
],
[
1.46660933,
2.93864548,
2.92017904
],
[
0.44765533,
2.94806305,
0.06231171
],
[
1.49820445,
1.59647125,
3.31570129
],
[
0.47915769,
1.60563438,
0.4574801
]
] |
[
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_3821"
] | null |
data/MD/2774/MD_8764717695161730916072774.json
| null |
8064480325662254297603319393133381099203256897487186512063260406851079728400704309718882876888491343908207083098143985856829311815686396406656963283369803
| null |
{"enantiomorph_pair_index": "None", "index": 3821, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-9640-3271-13", "hash": "8764717695161730916072774138578678606963331679112250151109265447052483033922142721167229732045975754608315056435892584788787624674172107652546792527886260", "id": "MD_8764717695161730916072774"}
|
PO_1120554524798169166892310
|
11205545247981691668923105026595049456689636134687596443001403246924343077487297675184377061451750122109483515092120419226218001550791689068779255665608109
| 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_7727913980159439822405281
|
7727913980159439822405281371621665887025780936782734279082325991335001661528651633707594067513581339881976955032241480489473736149975468260960794246303636
|
6742511238544777542695145957058048855584481460824116340577136699535092121704568598905654654205828439950681207818480219545800703886313823884090786029218298
|
[
[
2.896722549464627,
0,
-0.5623377769243301
],
[
-1.5648295005050898,
3.0983852384471953,
-0.8122550465349601
],
[
0,
0,
4.820181423633677
]
] |
[
[
0.28836811,
2.96695691,
0.27853994
],
[
2.30848958,
0.94410196,
3.95694433
],
[
0.22225217,
2.87024416,
3.66915291
],
[
-0.23397517,
1.7954339,
0.80321361
],
[
-0.31197701,
1.60689915,
3.29294154
],
[
-0.51016525,
1.13246027,
2.02887836
]
] |
[
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_3822"
] | null |
data/MD/4529/MD_5254929075910831232904529.json
| null |
5793522713294923877267858299997221778157296503777608058900638108012467785126230525646389412888670922121505961116399415928260593669123572190035635263265309
| null |
{"enantiomorph_pair_index": "None", "index": 3822, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53828-4519-31", "hash": "5254929075910831232904529662830622370856111532770407398723123660010204872166466816017025812709170833131693857920218185873429061656016330676075879429440198", "id": "MD_5254929075910831232904529"}
|
PO_1275356033730024910954975
|
12753560337300249109549754717693553519400457690516690976216619915659934767439416728872678325618323550382051829573967980657942717222506469326058516286784320
| 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_9446175587084184214069961
|
9446175587084184214069961975895063715917597477994613095049933537167736584295726416157607057656823482257369784926008682447779625758833603511645764015658006
|
8498004532436431246896162155180568403212522363490227283380313958636421176547939184751142192724472654385718481307653912063831568560767586143749447317088174
|
[
[
3.4083990444979357,
0,
0.0025521492033864766
],
[
1.702531386631301,
4.0676988165196315,
1.8011774220270715
],
[
0,
0,
6.053325275961609
]
] |
[
[
3.04072012,
3.28990843,
4.54834833
],
[
2.62238389,
1.63240284,
2.87643969
],
[
1.3572608,
0.57851533,
5.86353847
],
[
3.61175712,
2.01947937,
3.94939571
],
[
2.61989974,
1.34649357,
6.01263557
],
[
1.83588614,
3.73434207,
3.68128768
],
[
1.35841998,
2.40040675,
3.01996065
],
[
4.74436902,
3.75100503,
6.14883907
],
[
3.61197919,
0.95688852,
4.94358546
],
[
2.53615163,
0.11227353,
2.93483563
],
[
3.53885161,
3.31006473,
7.01261017
],
[
2.53390768,
2.86279168,
5.96216175
],
[
0.36155283,
0.84492031,
0.98985481
],
[
3.77025733,
2.1331816,
1.84770747
]
] |
[
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_3823"
] | null |
data/MD/5883/MD_4052065429976312140595883.json
| null |
12052999683728122133107791777426916756191246119812106509097694134597657148388017747063237522487970836528436533523985810557761772999540658525139792441588538
| null |
{"enantiomorph_pair_index": "None", "index": 3823, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136253-4158-6", "hash": "4052065429976312140595883126014486737951403451285776685081771532030844524239013149140791190929848191023679692777750395747634915854333439447935953319667181", "id": "MD_4052065429976312140595883"}
|
PO_8266376206383993052105838
|
8266376206383993052105838743491304924139271018117144354130459669902341989716751900441944373419355412438352525518639178161357980155414758217766621508477718
| 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_1259906563331400989360421
|
12599065633314009893604210933530318260696033072272363902807375743677866762636137902969692996108373349178498268968626404712430291316954295487859971057609500
|
3785702939259351941696702118944277473089408932819896560774354665564392905853306598663735833826759810089015372201597108030613579312665227159969076768099871
|
[
[
2.4454028899107145,
0,
-0.05077667689329656
],
[
-0.489423179704536,
6.816256820026539,
-2.795353074480861
],
[
0,
0,
7.556004991269638
]
] |
[
[
1.40113437,
6.31519726,
-2.27458664
],
[
0.25652327,
0.30678152,
3.63823807
],
[
1.42589779,
2.58811077,
5.33885709
],
[
0.06075609,
3.40427682,
1.72422482
],
[
0.19735958,
4.58134621,
4.06369326
],
[
1.44527845,
5.08228683,
4.47767718
],
[
0.03625634,
1.92742612,
1.24142084
],
[
1.56846574,
0.65653559,
7.05976304
],
[
0.01115798,
5.80632197,
-0.0399272
],
[
1.40569952,
2.55646152,
3.8074288
],
[
1.4244682,
1.12035841,
3.24512816
],
[
1.20084047,
1.21631502,
1.77676641
],
[
1.27297599,
4.06525796,
1.19786059
],
[
0.25553599,
0.0565964,
5.06130903
],
[
0.28328794,
1.57176523,
-0.28062421
],
[
0.23505486,
6.51515147,
-1.39833376
],
[
0.15848146,
3.29757554,
3.31396721
],
[
0.24961364,
2.47123561,
6.05399998
],
[
1.50958872,
0.12382603,
5.690824
],
[
1.23973662,
5.06408075,
0.30155505
]
] |
[
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_3824"
] | null |
data/MD/2850/MD_6899912346457568488842850.json
| null |
6139779011602631540089200368744248644686448279016297872482965472190972171337318683333947823803617094575087973622588482731355105933472171139034337808464182
| null |
{"enantiomorph_pair_index": "None", "index": 3824, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-50225-6005-49", "hash": "6899912346457568488842850871864363273289777192940198819979091723156916597519661868102390968113258646443435721617035817246373843819583214860711422044376165", "id": "MD_6899912346457568488842850"}
|
PO_1305091296391877115901957
|
1305091296391877115901957566905059109993549042618145096819393834876620028309652459335841164936449629811377941330331948810909163968735319649538394917111228
| 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_1147368681522166004389251
|
11473686815221660043892518853945504273301814129409131177763738983502579333284208717286898676784080949425042988860973981243518058077489634411702834418240141
|
10623858582182983295435712327636614346842333264257139653233664554958501658761478005773864739719390139124511629569237753614318329125718079825516949912888026
|
[
[
2.95063866344581,
0,
0.10814962865736089
],
[
1.410910467735617,
3.427574908687601,
1.0278630248684937
],
[
0,
0,
7.17578
]
] |
[
[
0.75847242,
0.13185082,
1.04845583
],
[
0.79500554,
0.19743771,
3.30948364
],
[
0.87376952,
0.39881215,
4.65130779
],
[
1.10006573,
1.00565062,
2.18705497
],
[
0.90635725,
0.45899197,
6.90712255
],
[
1.43770968,
1.75365293,
6.41982022
],
[
1.37595554,
1.6016348,
5.01473562
],
[
1.70202406,
2.42231322,
3.97391172
],
[
1.97605864,
3.01322364,
6.80091796
],
[
1.64140618,
2.26662581,
2.56987555
]
] |
[
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_3825"
] | null |
data/MD/3294/MD_9192482931082234029693294.json
| null |
3550798390787806690209628248753049612266778222295602611666817220744596785775694415814964986711865832936683581246496330693769923141930752589517294827717151
| null |
{"enantiomorph_pair_index": "None", "index": 3825, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176648-5645-30", "hash": "9192482931082234029693294485326901888950108408862072786541843457722217902653055167397449581834389853970974363911091700400512681218451730721717246158114640", "id": "MD_9192482931082234029693294"}
|
PO_1297674889941326603454155
|
12976748899413266034541559449166498226169245622984133869349437827427804987945076329365495891674138931818650839794283955893531984373528597080444363078002840
| 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_1123846073487455793162400
|
11238460734874557931624004248738452814837600627719423349634730201172286789950744469813545180102167994626441634043070217850199800237144913218485815914835053
|
11187850964190852513813363497111027471697226695151055291004588058063305987840508863272864635474231316288866102665672602888467616664989847052627687726811086
|
[
[
3.406835278295782,
0,
-0.2971535620841584
],
[
-0.153480190387413,
3.4588646810587855,
-0.23816412782521382
],
[
0,
0,
10.69779
]
] |
[
[
0.08768766,
1.02741248,
7.74869634
],
[
0.77846931,
1.81299059,
0.00896869
],
[
0.41572196,
1.35410239,
5.4315106
],
[
1.81048099,
2.80958469,
8.52033288
],
[
1.20244888,
1.62645637,
1.4440004
],
[
0.15447781,
1.13394403,
2.43392843
],
[
3.16370988,
2.48705072,
4.39238161
],
[
0.9567235,
0.11588822,
4.75619256
],
[
1.12044699,
2.02070302,
7.58658651
],
[
1.59571733,
1.94333957,
6.17375812
],
[
1.59688741,
2.65057058,
9.92746586
],
[
2.36000841,
0.50845643,
1.47080412
],
[
0.82063898,
0.00188515,
3.2273182
],
[
2.79163554,
0.89534144,
6.14383495
],
[
3.32452943,
0.83990151,
9.90660809
],
[
3.02545161,
2.37215598,
2.86293273
],
[
2.05253528,
3.09425451,
5.28019561
],
[
2.935813,
0.43609023,
8.59459751
],
[
1.7726195,
2.85103057,
2.1479806
],
[
2.60842836,
0.06365387,
0.12709436
]
] |
[
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_3826"
] | null |
data/MD/2673/MD_1336125761637158276552673.json
| null |
11333191649913265918735291563617337946602336549961871022797386334457071899764430726952623602609411300201720653559478151045551891926678341639452604988322686
| null |
{"enantiomorph_pair_index": "None", "index": 3826, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-172939-762-67", "hash": "13361257616371582765526730394556716966498331929183649599851663961735463238556981283799865818563508089461898914509863564788507894434091181393021280959145255", "id": "MD_1336125761637158276552673"}
|
PO_8109592984004073010557136
|
8109592984004073010557136705837694664888095079268322432726634155659076577845690393464961613052122708130391271653819205595783718319471513011399836484622335
| 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_5085611312102804228263119
|
5085611312102804228263119389970761611080557840444216531097273607622832393685484864466306865590380287583450671423735601654007767821683826855964125988145222
|
4786284013810749890912025735054771364685327868088246950252948107530463962615916174547882168372125758352115475372603283341754388049868055867195433753622690
|
[
[
2.3819802410289195,
0,
-0.47668790151188983
],
[
-0.27971301628343753,
3.9173771483925384,
-1.3559543987072609
],
[
0,
0,
6.091665357810821
]
] |
[
[
1.25111258,
0.4837374,
4.94110027
],
[
0.24463143,
3.53482635,
-0.05047068
],
[
1.95292689,
2.58758881,
2.31196253
],
[
2.08788818,
3.82156378,
2.98118423
],
[
0.46141764,
1.07188155,
1.05182922
],
[
1.48849623,
1.40847384,
-0.00833933
],
[
0.69256698,
2.00461171,
2.19172784
],
[
1.44664453,
2.86806651,
-0.24917075
]
] |
[
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_3827"
] | null |
data/MD/5823/MD_2961686460396385225295823.json
| null |
829028909755566437850856700999023220024194730514247758587329055161523608019123439551822560380022747344406681282988530615747245269572543550712824522347107
| null |
{"enantiomorph_pair_index": "None", "index": 3827, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106889-5288-19", "hash": "2961686460396385225295823847233158528425513189272860660971524107729119199747782281406634849892320589231950298787643604194311256397550474228688208069043647", "id": "MD_2961686460396385225295823"}
|
PO_4683689435021035060216659
|
4683689435021035060216659349694571343024225058566300692273174709646972908086514935802731846897552541233833743725326196830322951633661027645220432896205029
| 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_5371643582804379248431261
|
537164358280437924843126108994888060990588826578262861968772290599039154977578167241090277540365400969977889802076122761066751715212429423965385945729921
|
11630372260630053453948060088706313761751295349320332466962295685224021963326861538827804100436963046798932199160979182609908898323047976047608979055819241
|
[
[
2.4401048835965096,
0,
0.1127843125104987
],
[
0.12553016917450124,
5.625618763772884,
0.40632018189287256
],
[
0,
0,
8.07135
]
] |
[
[
1.15439069,
1.15189422,
5.7148449
],
[
0.49985133,
4.5294751,
5.6616339
],
[
1.724682,
0.32340214,
3.68608255
],
[
0.63615786,
1.72147838,
1.93435602
],
[
1.7905293,
3.96374977,
7.79864283
],
[
0.58445303,
3.96486787,
3.25327169
],
[
1.91929763,
1.12320581,
1.2607066
],
[
0.54484806,
1.19429501,
3.42738341
],
[
0.60268869,
3.24365758,
1.84161267
],
[
0.53004244,
3.40982784,
4.61402207
],
[
0.6125394,
2.01206325,
4.7125048
],
[
0.95185455,
1.2863276,
7.1405068
],
[
2.11525001,
1.32866269,
7.87338009
],
[
0.57187621,
4.11726706,
7.09060144
],
[
1.83097945,
4.84955937,
3.17420584
],
[
1.8953743,
5.27481727,
1.8165446
],
[
1.68825405,
5.44690641,
5.48542314
],
[
1.82760875,
3.87874583,
1.20495813
]
] |
[
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_3828"
] | null |
data/MD/8570/MD_1326373718533942450138570.json
| null |
10985748692551962565355755449047783930085544798512395554886502719915404833748243335523620096582332906702605500477309404778535374385806139731542090720525001
| null |
{"enantiomorph_pair_index": "None", "index": 3828, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-27817-3201-36", "hash": "13263737185339424501385700433795624944536806088273876715500527429568248580302091311385557701673029672701744941359639412333234524853342792634123331057748800", "id": "MD_1326373718533942450138570"}
|
PO_3890237969739692307583324
|
3890237969739692307583324889099974542759581102118675693978385205073958733042754339874019176362841480319409735493216276800381733266305303103426398995218436
| 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_1080014094387705523845997
|
10800140943877055238459971898133905073151605075524662239037565670885713433806217800777871427977466771897590380261344625518250752156655980997204552972234969
|
2748983525726416888328469413827425350858474777925798047330910321699622628551775183116958069717310579388391935690724472173808459345191577664839708611752963
|
[
[
3.288156010729392,
0,
0.419280929096673
],
[
0.6223848288906605,
3.2588519858473397,
0.42866498341430936
],
[
0,
0,
7.164159998820915
]
] |
[
[
3.47311972,
2.97523977,
6.92026034
],
[
2.56975304,
3.05329178,
3.44922616
],
[
1.07794123,
1.8927426,
6.49898842
],
[
2.57139004,
0.42017777,
5.30850043
],
[
1.42313128,
2.09665115,
4.00598262
],
[
1.70409877,
1.4796909,
5.31089453
],
[
0.98067802,
0.97976215,
3.02687389
],
[
0.7018217,
1.59846413,
1.72094471
],
[
3.12146871,
0.02247829,
4.00240486
],
[
2.2215246,
0.1039025,
0.53176206
],
[
3.12263088,
2.65786988,
2.14229924
],
[
1.32866853,
1.18664411,
0.53367388
]
] |
[
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_3829"
] | null |
data/MD/8120/MD_5683383324710695438838120.json
| null |
7253188638182433687775440488205903105520845059675420957771182742214405101233571144840792495792243302121634826030654610334824840820769030930258612794807616
| null |
{"enantiomorph_pair_index": "None", "index": 3829, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-56512-1663-36", "hash": "5683383324710695438838120767836577732509719861882703224185599171748117294431624569212076579852760260874364500338584249948548492259229043844781506583389839", "id": "MD_5683383324710695438838120"}
|
PO_9825950139243636902196398
|
9825950139243636902196398668565053436164969215949687420165955441958600059288215512521845753662348470517367318130538654026122788669400787829041879674335530
| 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_4577026604993552290875966
|
4577026604993552290875966025800967515758838436420346807196540647192497957852591321918067603329695381349505837097099463541883834276886649015129913879197444
|
2121018444584474876908350712316001219986741624213358292299552282761457342008821467204680139282328958635862151544599294711588883508610318990856525069841291
|
[
[
2.995449041229457,
0,
0.4318599979131276
],
[
1.3739080388732743,
4.321430115020448,
0.0656147779141906
],
[
0,
0,
9.01715
]
] |
[
[
1.94447391,
0.34479693,
8.90186832
],
[
2.63098511,
3.30735109,
2.26711591
],
[
2.82375792,
2.42961765,
7.81562776
],
[
1.80659509,
1.9098391,
4.22203934
],
[
3.43548592,
2.77711296,
6.53619307
],
[
1.76576077,
0.81982054,
6.42688611
],
[
2.07573637,
1.10004272,
1.09546798
],
[
2.39181489,
2.96867128,
3.6284868
],
[
2.1905861,
1.13403941,
7.75878695
],
[
1.71333289,
0.34866603,
2.21971639
],
[
2.49111758,
2.52354047,
1.12125835
],
[
1.66296041,
0.73622416,
3.58059366
],
[
2.76021299,
3.9867188,
4.46717334
],
[
1.37298471,
1.93393233,
5.6019039
],
[
2.86932048,
3.24110085,
8.95073688
],
[
3.04002619,
3.96230639,
5.84787504
]
] |
[
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_3830"
] | null |
data/MD/3025/MD_1158931939445615392823025.json
| null |
8777678317401229188896386690186254533627238923837246120138094997796994708799295290658739511786803015846803529178086741790866776108774310404638278003209930
| null |
{"enantiomorph_pair_index": "None", "index": 3830, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80191-3962-15", "hash": "11589319394456153928230252114530173128453185713269290323804797870904232827918520135572210466963636785109997130915538752038404950966641037138725760865991596", "id": "MD_1158931939445615392823025"}
|
PO_7166448902060416791110482
|
7166448902060416791110482649111422359675305762513121992914385173235327129275830075075105738092575395203721642126312978245012893509149261663199488800765486
| 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_8665512951423648561240645
|
866551295142364856124064535190654867424556322946871156838957310151288639896240235796384886494596725559001919678128548034730548017447748322272767282171029
|
3990098768524823334022711047994508557400062315894306184210242070015686539878919303258883602752483465412741254434639761526016716226907490980656890864206912
|
[
[
2.5367418439522673,
0,
-0.011951989025068289
],
[
0.0044558417189055335,
4.525312669793041,
1.5725478573592457
],
[
0,
0,
6.40758
]
] |
[
[
0.27152956,
0.44622524,
5.18484532
],
[
1.54491645,
2.01057189,
1.46254039
],
[
1.52995706,
0.44338552,
3.18629432
],
[
0.26841129,
1.88860557,
4.72879267
],
[
1.54549267,
4.13167934,
2.39627589
],
[
0.27112713,
2.9133095,
5.8019428
],
[
1.53787942,
2.76832704,
2.6390445
],
[
0.26821669,
4.35604068,
5.3588902
],
[
1.5344322,
1.89481648,
3.82944429
],
[
1.54473061,
2.9002699,
6.68598242
],
[
1.53640357,
0.64824873,
1.71476765
],
[
1.5482427,
4.35205813,
7.34035581
]
] |
[
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_3831"
] | null |
data/MD/2986/MD_4448252615833899298692986.json
| null |
12548317019708747468623369984494056409709634804140784395989937269261005826724783953777730490199728881946928173721644466457368709578319994458609279541482092
| null |
{"enantiomorph_pair_index": "None", "index": 3831, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-34629-5612-24", "hash": "4448252615833899298692986821319827878696884284006834570358972509516151471732320858951548672394367116069137734548952284798678761666081528863477216205195760", "id": "MD_4448252615833899298692986"}
|
PO_6606203071042008036402811
|
6606203071042008036402811604522995756199704279289212979618129112910949166474104192329867794821326763981340676721662363170090998914336915386926239239701881
| 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_9139108902325412154485832
|
913910890232541215448583259409878138992398369270847935576148201462915475375604688530251912457985234321235862321335993701621552697812908499007997540427152
|
2706199453908281356913696846647832406548946201622189232990524455609463974596643454918330286176774614699538631438824408461285336816111843224396981928667036
|
[
[
4.519004216307114,
0,
0.23247557591823473
],
[
-2.1659079680584115,
3.6129788909431695,
1.8210344356711516
],
[
0,
0,
4.873013083548648
]
] |
[
[
1.41060829,
0.74384898,
1.6784243
],
[
1.00892355,
2.81377134,
5.50571657
],
[
2.5250974,
0.40562116,
4.41573901
],
[
2.08752336,
2.92566927,
4.43972874
],
[
0.46365196,
0.58415315,
2.82863922
],
[
-1.16814566,
2.32460894,
1.45233645
],
[
3.21028108,
1.81938623,
4.31660418
],
[
-0.46939601,
1.99019277,
2.80275828
],
[
0.32743208,
0.62416725,
0.55456485
],
[
1.88263276,
2.14826944,
1.77205761
],
[
0.26821099,
3.41030201,
2.85313859
],
[
-0.28524221,
1.90728928,
5.24798045
],
[
1.69178045,
3.139761,
3.01857172
],
[
1.06087805,
0.23848479,
4.19843779
]
] |
[
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_3832"
] | null |
data/MD/0192/MD_7573388249669257183580192.json
| null |
2277213288840356777164782810506114631313630149920897252568688709405148809859614094483279474454792343165248162771384868348854054682611098306863383515517718
| null |
{"enantiomorph_pair_index": "None", "index": 3832, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-189700-5976-22", "hash": "7573388249669257183580192077967555561675773909001668514840468427389032879763335543255005062755219958706055635152207042222438632903228448148378365745128775", "id": "MD_7573388249669257183580192"}
|
PO_1239042230593975016740052
|
12390422305939750167400523475038892351150291097157612182360904745277811805845875292941072251367836076288667614843139234418052064613701152498147860602980185
| 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_1022801657897949512934556
|
10228016578979495129345560878656335752744292018137468891653084138950049562575712558867214451122072024983869366028363654376292040267774064608638944935429879
|
7126840695056015950474382023468729521874530553960749664806923627313316234259453644699004816423007276835408133756145109913532265185163547117124626095068239
|
[
[
2.4631433314170446,
0,
-0.6709868395846111
],
[
-0.33891408750486995,
4.4288253923925165,
-1.0944038434518815
],
[
0,
0,
4.58768
]
] |
[
[
0.63634162,
2.37418953,
0.61583719
],
[
1.32173038,
1.48953068,
2.93642677
],
[
1.74020908,
1.60401745,
-0.19926457
],
[
1.05420877,
2.49269891,
2.06781356
],
[
1.53095645,
4.42745215,
-0.88156667
],
[
0.50693416,
3.98042609,
0.20179968
],
[
1.17168803,
3.78227331,
2.45031263
],
[
1.20437103,
0.20018565,
2.55126264
]
] |
[
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_3833"
] | null |
data/MD/6109/MD_2684391013529311686516109.json
| null |
11617833399175149267120783121645676793457038910139600073502345342689535307278875148131831417169603358076833222673670028705702762213901511409304318604003681
| null |
{"enantiomorph_pair_index": "None", "index": 3833, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80166-8785-29", "hash": "268439101352931168651610949795122408355823825821940517148532553669055411269792546951925696192792694423400480919893334451696519241411691573491088717398861", "id": "MD_2684391013529311686516109"}
|
PO_8417755308259359867523106
|
8417755308259359867523106822883910962739916604830913175573072944013985809578211320743240986103892845304222742223494064527805091463902387221636160191271460
| 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_9666096610685422672145666
|
9666096610685422672145666672922409136944911103859168730397794508668785968027681349488569318418251503386678337718864778530990515969062184055423282450679518
|
1837522838442246324725752502657388363010099615460376872222139575302639825960466271194262128574073509378493007169746808904469635007183172614318227750666904
|
[
[
2.419186567988605,
0,
-0.2177879936165333
],
[
-0.6710264555733686,
3.6560255002687407,
-0.8668527658725498
],
[
0,
0,
6.670052072332829
]
] |
[
[
1.96111059,
0.89232998,
0.21577725
],
[
0.35942655,
3.02541068,
2.59934232
],
[
0.24804522,
3.63311816,
1.34194322
],
[
1.62539467,
2.71995121,
3.11753868
],
[
0.69522571,
1.19901177,
-0.30214164
],
[
0.58384437,
1.80718748,
5.11075002
],
[
1.73699103,
2.11265517,
4.37483268
],
[
2.07228941,
0.28370517,
1.47300277
]
] |
[
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_3834"
] | null |
data/MD/5897/MD_3266471270033761914295897.json
| null |
3253267919617755037632318644186826722931822216114892879914934711968974143765189192120651940001191304669875292534964125700919626456323996411977442492876122
| null |
{"enantiomorph_pair_index": "None", "index": 3834, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-148280-4021-37", "hash": "3266471270033761914295897300981543483338238133442633916858172693481400630778737244921008644245481218619059954194296714207306821109407848853810982303070133", "id": "MD_3266471270033761914295897"}
|
PO_8450260774783403639185967
|
845026077478340363918596701729317453532705132267613323160257741089015293225296826623305521544744060889427117707400945493007892070575100175307045067147353
| 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_1310259093855102802417970
|
13102590938551028024179706593322940493236779324236125052660085315217117707038214734117947401953050501888512341665066010071530453718092794640015427230860098
|
8164098097634664461007619946469989084685816892005394134851829888217983383308266708056984837042119676612858224204226856115437388047175825764448463186948933
|
[
[
2.4855272695331077,
0,
-0.3050764900927176
],
[
-1.107870670762648,
4.547427855348687,
-0.15555962735480028
],
[
0,
0,
6.15651
]
] |
[
[
0.2453288,
4.09025856,
4.95716798
],
[
1.75462975,
0.62178318,
1.55656636
],
[
0.24670658,
0.31210111,
5.71402756
],
[
1.70207455,
1.60459925,
3.85908152
],
[
0.44408883,
1.63250264,
4.95897753
],
[
1.82942764,
2.63355367,
2.80510012
],
[
1.87964932,
0.26523678,
3.0482671
],
[
0.45716602,
2.85222233,
5.81104929
],
[
-0.34342826,
4.02551633,
3.49011279
],
[
1.81703819,
2.15063375,
1.57233891
],
[
0.42879351,
0.06585048,
1.03983071
],
[
-0.68245745,
3.03082529,
0.68651629
]
] |
[
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_3835"
] | null |
data/MD/7678/MD_9875070197833566224437678.json
| null |
4982397666498645405003069134676253716910330312089979807540083376720167732074834083079905704640000397948660110647312420390091372303357766755603875818387294
| null |
{"enantiomorph_pair_index": 279, "index": 3835, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106863-9358-44", "hash": "9875070197833566224437678065863222036967975722636369395050984749804746421110497756035976536074065484032746336531993643253988939258378406650041609187474804", "id": "MD_9875070197833566224437678"}
|
PO_1047152599301155673415112
|
10471525993011556734151123015931139125349302692038594053707813285446170430901729185401477116453807712840983338894101507477958541768085606506338444402772499
| 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_1050417513086794973945818
|
10504175130867949739458184866942384758290542432961752447305830640019103592696667112269900785860856106166048298316182672907937894051834759589888313421613513
|
4784534238192900618212181727132276684334604438568899870556770743490699887903875866242146569322330842833323595774387702750379492709636688935894306430167563
|
[
[
2.4587166444941357,
0,
0.49788228175694116
],
[
1.230168763830263,
4.026629043210129,
0.07780684913944899
],
[
0,
0,
4.813964505019528
]
] |
[
[
2.79315875,
2.38947194,
4.1689345
],
[
0.39363981,
0.10981733,
2.53312762
],
[
2.07070258,
0.41022858,
0.62339315
],
[
0.65120648,
0.84178553,
1.20474565
],
[
3.12287065,
2.988806,
0.56541026
],
[
3.04350148,
2.30422357,
1.76483171
],
[
2.89880712,
3.17807568,
2.93127061
],
[
2.53660482,
1.01411965,
4.15734274
]
] |
[
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_3836"
] | null |
data/MD/3303/MD_3094122989197626254143303.json
| null |
9459351010745622801890394218177987494903734540749298907285096688856655530047531051583534717755769476429632808975984986128743352623427153746686427851197605
| null |
{"enantiomorph_pair_index": "None", "index": 3836, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47640-4572-8", "hash": "3094122989197626254143303113966033468395414106298028583882184028439947408455886696171030268989402194291001252655559249068460724185241321428233414506334540", "id": "MD_3094122989197626254143303"}
|
PO_4429400109635689920367691
|
4429400109635689920367691209338619061772734038425680374114042137869612461050084226720649962025680647935585829119104387485927413960783667423497322287478356
| 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_1098800368664221047189452
|
10988003686642210471894526376849990254321645967493438309879994774988133730325127058825437607301785304354805630454020506319365051045383353794329686014037910
|
6358165549019198174731972670633600271489783949042149581753159373222894954089184870022217602011521958535788500602748405668980113271698999322923377500774560
|
[
[
2.378393183016696,
0,
0.492748492620433
],
[
0.1432433214375778,
3.67815278996407,
0.36678616855473517
],
[
0,
0,
4.88221575536517
]
] |
[
[
0.15808418,
2.73578963,
4.05544134
],
[
0.62140626,
1.0955743,
1.83628732
],
[
0.85540759,
0.28363167,
0.72019308
],
[
2.30245469,
3.54803585,
5.66434297
],
[
1.461925,
2.32174876,
3.75033077
],
[
1.69593812,
1.50945461,
2.63399414
]
] |
[
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_3837"
] | null |
data/MD/8937/MD_3030031249205880293438937.json
| null |
12885366536470848641114363652585921091731836186504339809587459601140278693101963664773947757545211403147512354777043659439487663751309139884329870573393788
| null |
{"enantiomorph_pair_index": "None", "index": 3837, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-189748-4840-25", "hash": "3030031249205880293438937186253164104106690740616958647832546748185868251398230406147425379579987601563795465735819556047778623316927247583268442813785210", "id": "MD_3030031249205880293438937"}
|
PO_1302418784857840828820374
|
13024187848578408288203740483576982317406254446059856126124758196321123245636997677445520920486815002380948676181025334123309794950476874759412842349577619
| 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_9316490310096036714337243
|
9316490310096036714337243326051371409191009702984234701582512175044693069740448057242316310402799911663707103506894453231485813347885652196342924617232836
|
7209723346333065339879252120216310344487077516556853506719230649252608873608045499286803408607146009079687113105191574873940685914189149939681161118727086
|
[
[
2.385592480922565,
0,
-0.5101042495076111
],
[
-0.47534378553707274,
5.099676524295214,
-2.1948388769118314
],
[
0,
0,
5.81621
]
] |
[
[
0.61887819,
2.96301161,
-0.53365056
],
[
1.66434887,
2.57783686,
-1.47693041
],
[
0.07187738,
3.5363844,
2.71679252
],
[
1.38753551,
3.27308438,
3.03642635
],
[
1.57992041,
1.14968541,
3.93295698
],
[
0.83154885,
3.79155049,
0.46673753
],
[
0.3393488,
0.53341979,
3.96564205
],
[
-0.21644197,
4.19647164,
1.39802336
]
] |
[
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_3838"
] | null |
data/MD/9410/MD_4535796860178211153099410.json
| null |
3617211795078557132611703823593253505178757915591091002350212792775962975318128915532802855706297924998426334912137986757652162962675850780305044514178412
| null |
{"enantiomorph_pair_index": "None", "index": 3838, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107754-5821-28", "hash": "4535796860178211153099410075793881121332571750835695187897535894635959262272903843283822716409192746697857004997053620929458313004740131885890820986870620", "id": "MD_4535796860178211153099410"}
|
PO_4668532338833834706097233
|
4668532338833834706097233079818044462292354810999852404294813233915001218542215021104108052838045880194985645283246634883286733284224643327166611283439190
| 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_1018144506962926267431462
|
10181445069629262674314624430664885769549635599810852597841491146115783092370733452677758688041099292869573953821648896014208154398147853347096436615599367
|
13296103195653425269155060670685354315652126820847748274580021490354285618505651225162085286065901539947398673225148579700312336904293763849009845352908012
|
[
[
2.453464733092055,
0,
-0.25518560592935463
],
[
-0.8992657414656378,
6.982992445685181,
-2.1971084155839837
],
[
0,
0,
7.48994
]
] |
[
[
0.8893761,
0.42980605,
5.16521022
],
[
1.71962429,
3.91232319,
3.91000466
],
[
0.45115513,
0.69886019,
3.71886183
],
[
-0.22182923,
2.27246895,
6.63756058
],
[
2.21413361,
0.75366648,
5.86947253
],
[
0.25499458,
5.8311396,
2.8997749
],
[
0.23119307,
5.27679628,
-1.03942387
],
[
1.53501619,
4.96336732,
-0.61371086
],
[
0.88948786,
2.80984318,
5.87088381
],
[
0.33944262,
1.99952514,
2.92710016
],
[
1.56107586,
4.73652565,
0.84387991
],
[
0.63639982,
6.96162959,
0.81428007
],
[
0.31933406,
6.46520914,
-1.88288348
],
[
1.4874307,
6.54206486,
4.63880768
],
[
0.09746743,
2.54518699,
0.70253646
],
[
1.41664628,
0.47566706,
1.47258122
],
[
0.19302087,
1.32402997,
1.5696197
],
[
1.43764166,
3.26974627,
1.15286917
],
[
0.61938485,
3.53453527,
4.77508923
],
[
0.39188329,
5.50373949,
1.42125047
],
[
1.55530907,
5.42088817,
3.54288977
],
[
1.56666273,
2.87312445,
2.70942323
]
] |
[
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_3839"
] | null |
data/MD/4981/MD_7055263955633731527184981.json
| null |
2450559210910055547092976433055927272468115609331651599668390991149413311443015564696701184423585472480345043406397923208389169367561995235404559341007972
| null |
{"enantiomorph_pair_index": "None", "index": 3839, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136379-6636-13", "hash": "7055263955633731527184981223550485249906182563839436121817229734588085611576748657398246828652050197093395594899140018489428539613938433959922794193151452", "id": "MD_7055263955633731527184981"}
|
PO_2721603611222844339463496
|
2721603611222844339463496887155776558673903046530741968931980940498528715240465398133967111010287654268005558389832332190520945905399485357437022333699277
| 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_5763278372537439829879642
|
576327837253743982987964256406902291123538374533303794338052202548379901070300846193310874443673559757223166112097433760719184022683582046370927305800620
|
10909492097092605414666052715175418746975075242150360316727757678779906535647972106597538767729765491643453906645593501838986690128058219810465160309092714
|
[
[
2.4292376901657216,
0,
-0.05498967428809168
],
[
-0.03232641816192745,
5.227817758151586,
-0.9826144624641687
],
[
0,
0,
5.36968
]
] |
[
[
0.01878592,
1.20698743,
1.67207342
],
[
1.22365023,
1.8240932,
1.32674852
],
[
1.27905679,
0.28458269,
3.55229974
],
[
1.28404596,
1.6888998,
4.0357886
],
[
0.00141743,
3.92463524,
1.19394331
],
[
0.06207555,
3.79000247,
3.91194853
],
[
0.06764241,
2.37751888,
4.09483148
],
[
1.26764372,
4.40841954,
3.57097871
],
[
0.04398288,
0.0998119,
2.67081485
],
[
1.21720995,
3.23535636,
1.12945504
]
] |
[
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_3840"
] | null |
data/MD/7510/MD_9823465840538295564807510.json
| null |
1752561768793966733743154726767418066135021971061535046679024391343171523351446523541059324422919030853688384399214580140817854546981057004255622889459932
| null |
{"enantiomorph_pair_index": "None", "index": 3840, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-189705-3285-9", "hash": "9823465840538295564807510194130188680381676903261461458187039609742994861778517602413067270644180195980773738308102258116318848352087907403216509092838817", "id": "MD_9823465840538295564807510"}
|
PO_5399808296893863602527067
|
5399808296893863602527067295267357333364681952592214148232909396737963661888280360029536585613378931990112327963832997922759815830435760361162796112739226
| 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_7097116518737046102162511
|
7097116518737046102162511038947405319926843227519030201355575813747721948669719575278153312025703554666568648292349012083893375506272225021896878496517419
|
9825907043966776029313989809608179224911621433269983986317143640753210333139137026655179481663067488469324193963190666491497897223947733896320604000412126
|
[
[
3.3379551504849627,
0,
-0.49854329175199213
],
[
-0.5395343136515388,
3.3227646086601355,
-1.3796565168836894
],
[
0,
0,
3.97903
]
] |
[
[
0.44427771,
1.87422176,
0.00417287
],
[
-0.31455738,
2.58186273,
-0.9639588
],
[
1.32164787,
2.7780339,
0.69448398
],
[
0.6502064,
0.60944274,
0.52797252
],
[
1.65383938,
0.71974687,
1.55193672
],
[
2.08385579,
2.06828407,
1.65990487
]
] |
[
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_3841"
] | null |
data/MD/6023/MD_2822787919243151336366023.json
| null |
10272197175197506354397725675598200011889068188347797074394417570838662122158918457550548545641443939982789610826481752044759850818381318543278469956376501
| null |
{"enantiomorph_pair_index": "None", "index": 3841, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-157701-8688-3", "hash": "2822787919243151336366023052012520989368085859841782983929855362072440774049398202625709299765937067917334422018700694033588097387425735019973053578146211", "id": "MD_2822787919243151336366023"}
|
PO_1306234008612078769692458
|
13062340086120787696924585586776209183936873545155922737890044729680175482559146385645572707182138197077438348120589285729490860499807421446201324070811522
| 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_5850732451401347016145407
|
5850732451401347016145407702637597021845179819231527081013125905653985466536700585528704641394846285303002964101013517762429000240380550291297746466814006
|
7098429587446868325270767911583655138641078677226972338262825949737631040911475714767123621055068425628028534271294728069208139720424765249932621033396075
|
[
[
2.4123205445313447,
0,
-0.3932272829191738
],
[
-0.5761616813990291,
6.543409138290079,
-3.4283314081742065
],
[
0,
0,
7.543559999811531
]
] |
[
[
0.67321603,
1.59053931,
5.23550457
],
[
0.69683854,
3.06399713,
5.37314571
],
[
1.13064861,
3.21929566,
0.39616553
],
[
-0.15238636,
5.82413019,
0.2584853
],
[
1.79334673,
3.62570817,
4.4984557
],
[
1.19114008,
0.64879348,
0.7237194
],
[
1.83368216,
0.96034684,
4.76324272
],
[
1.85610785,
5.10556297,
-2.67510261
],
[
0.0055786,
1.32565314,
1.04252959
],
[
-0.30374842,
4.74950663,
-0.72225139
],
[
0.03137681,
2.82167886,
1.24340097
],
[
0.60300174,
5.81666678,
-2.76334664
],
[
1.12789799,
6.32611227,
0.5237591
],
[
0.91758236,
3.87136372,
-0.84090205
],
[
0.25711693,
3.1843869,
2.65739286
],
[
1.56533091,
3.34105358,
3.0828735
]
] |
[
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_3842"
] | null |
data/MD/7600/MD_6555961274419585803377600.json
| null |
577092354852279774956751399039795747641809968636700276164517059445527002721883617670144822114171479562623023053944852752178476567077688573858494714435553
| null |
{"enantiomorph_pair_index": "None", "index": 3842, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-73617-587-6", "hash": "6555961274419585803377600994237288079752358225625462101634655201492136892065501437721226300225960987026742792571916912173209975515449304181163741435035417", "id": "MD_6555961274419585803377600"}
|
PO_6508413839967460816244404
|
6508413839967460816244404559177455529395211306063550750343290389563361397061027932292614131117194271647259811051971203806583072751557347125240529082398388
| 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_2025320554864714175072367
|
2025320554864714175072367874965211150278821614019356353990713202801042814707757908496954841133744047682790789987300987553280718516188949943552730651306368
|
964523984725848362382820911975714550380914995754756169523180946477384993366873562329422907654134285864226569709339697827328451826304094560339793655446835
|
[
[
3.2247805627103143,
0,
-0.7793115131099723
],
[
-1.0044648484673744,
3.9537197299580917,
-0.30966864783235704
],
[
0,
0,
4.671919885649617
]
] |
[
[
2.24053534,
0.15902078,
0.16994118
],
[
2.87897365,
1.31618531,
0.60454542
],
[
2.24892992,
0.18368282,
3.37704883
],
[
-0.29054056,
1.41367878,
3.79949011
],
[
0.6930324,
3.18681679,
2.2050952
],
[
0.05970858,
2.05494998,
0.30678727
],
[
0.7038779,
3.20973176,
0.73877893
],
[
0.00496145,
1.95629736,
2.56383553
]
] |
[
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_3843"
] | null |
data/MD/6476/MD_5953689789739155660096476.json
| null |
1727488208545683179906735797416565495543615609824411912495744799213616851192961846526708507174831898425125775511510539725969206374309073292631661204427064
| null |
{"enantiomorph_pair_index": "None", "index": 3843, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-57122-6468-49", "hash": "5953689789739155660096476217078401050652595404163603918884337147046551539982476752579294554991258621485131194565535468933835216983449803020102430774851404", "id": "MD_5953689789739155660096476"}
|
PO_7656844914987157438584104
|
7656844914987157438584104471341676295533310380415567520998146733951515756148649791445971885920076054554486018132996423124214511316563357374731058441610365
| 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_3317010628576593808071742
|
3317010628576593808071742834058793179693590336666312677499708049854091577722294508508775997142621550575178068641589689970636493171060499028836195140297519
|
10745175691063468574305799293689119893998253410770122986701644285819275165131400532143317560872908984722388227612061649469996542008495409040371248507996580
|
[
[
2.423533338350481,
0,
-0.2995056573819147
],
[
-1.2377154711904803,
3.3105971133491865,
-0.1620195287218818
],
[
0,
0,
9.82698
]
] |
[
[
0.50592933,
0.8049844,
4.23004077
],
[
-0.50802518,
1.64667379,
5.95857514
],
[
1.2644276,
0.65137375,
0.514618
],
[
1.80596567,
0.29177497,
4.7952602
],
[
1.44584995,
0.76350252,
1.95138891
],
[
0.6193606,
2.16119709,
5.10188818
],
[
0.32124064,
0.77469588,
2.78196595
],
[
1.14285705,
1.76144454,
9.39854637
],
[
-0.33011864,
1.73481278,
7.4170501
],
[
-0.24593324,
3.0435712,
8.05731177
],
[
-0.06655043,
2.67863154,
9.48015405
],
[
0.95744566,
1.13055326,
7.95098409
]
] |
[
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_3844"
] | null |
data/MD/5289/MD_5618178218538279180515289.json
| null |
11573238596428918191786885610004050726504785257602037314459558269797472914580428602294567526489288073996390201092754751293304296893020234297156264060133739
| null |
{"enantiomorph_pair_index": "None", "index": 3844, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-34633-9015-21", "hash": "5618178218538279180515289197263562414976698342994081821689792192645235422370495249229449162021322360248457252902621093490811804544622448490883246450920176", "id": "MD_5618178218538279180515289"}
|
PO_8542283033127906843188244
|
8542283033127906843188244911921576369792151300598842516577033654141890620002633751159519298523470069382685687030428690162621073380066573703478306581762777
| 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_3055325757493967383464365
|
3055325757493967383464365728376480057505320705745881427149847697797735609361069716329725694382942424877500606625003543661061199444184802863676560456147973
|
2079468403866313481023024684862049482252513694062103149901850276147478515659517989148505245852808809188350408752187716351837247790084807833739847118478593
|
[
[
2.472133056491059,
0,
0.20814352116790477
],
[
0.9765357377114834,
4.526438567997053,
1.0637138422451005
],
[
0,
0,
6.24634
]
] |
[
[
0.31426582,
0.75007233,
6.33176718
],
[
2.12932797,
1.44298987,
2.65052023
],
[
0.8054078,
1.35654069,
3.47370127
],
[
0.53832017,
2.18592998,
5.98958677
],
[
1.9905837,
2.73231729,
1.97731362
],
[
1.96837662,
3.40083026,
4.29084079
],
[
2.05358549,
3.90025246,
2.85611392
],
[
1.7659304,
2.87231641,
6.77632267
],
[
0.7117903,
2.52830835,
4.46876172
],
[
0.83031176,
0.04728209,
4.09417264
],
[
2.3546766,
0.2858049,
1.6601892
],
[
1.62999824,
4.31178444,
6.47162228
]
] |
[
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_3845"
] | null |
data/MD/3202/MD_6080532350863150587093202.json
| null |
7717507083193915392729677239684512553321546976984534944999880611365676188950784385502492061141850983390084074606815954771995680633982323153839564222730050
| null |
{"enantiomorph_pair_index": "None", "index": 3845, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-73621-2756-54", "hash": "6080532350863150587093202064142198139988577107901508255038229273194001344696317339623276457271608818674276374810250289040791073772756839419188448862513058", "id": "MD_6080532350863150587093202"}
|
PO_7187221090923600199745713
|
7187221090923600199745713496711456145077475913358676831305232517140356263917782699001015500592605466483075592813761107657869608843146184230978510155888094
| 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_1008552530453455302210612
|
10085525304534553022106122740137700457924067625820967094210601349219130689665300315758249150521385317494068113346453401900743959203534451236009386959556749
|
12713209337952788865980941168212161386224185022788609429043987638909312175866773050397078387554364513794701341044287682938946125441632847035017147997334027
|
[
[
2.398058812836217,
0,
-0.4003629511812428
],
[
-0.2379678249784249,
3.9713164575676583,
-1.3519039787378784
],
[
0,
0,
5.97682
]
] |
[
[
0.46042982,
0.87437678,
5.53523296
],
[
1.61873535,
1.5375686,
5.10695939
],
[
0.300744,
3.52326205,
4.63121799
],
[
-0.04836903,
2.66071185,
2.00646435
],
[
1.1099365,
3.32390371,
1.57819077
],
[
1.26962232,
0.67501844,
2.48220574
],
[
1.54049417,
2.86005844,
4.65907086
],
[
0.02987214,
1.33822201,
2.45435288
]
] |
[
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_3846"
] | null |
data/MD/1850/MD_3593990813960854524001850.json
| null |
1522375248950711393265361306211666203142865658118275876369622789752716086548651052582258119363297635957197727821878253671680851247820841766688117671694693
| null |
{"enantiomorph_pair_index": "None", "index": 3846, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107760-8155-49", "hash": "3593990813960854524001850472475094248333606074282749634755756466204816088922336012813743529760829082216775415512385180640514025574951203073881773706136389", "id": "MD_3593990813960854524001850"}
|
PO_1279584637557526866310356
|
12795846375575268663103569070420598357384531341645314533997775325519264401281864261632107165499099733789366569968240631522481339735129844884008655331096203
| 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_8881885878120720832304596
|
8881885878120720832304596596909221772776475500845519162285283272731249574527213638449900641851073386452311995194104276754203874246637106846273268341668458
|
6019187616748390743405179906693511248039162302675941731325344160650979266643422207833041034772083461192557819982864207048181101348518113884813145178558278
|
[
[
2.817215270563382,
0,
-0.8694865582080552
],
[
-1.2522282422404845,
3.312841610327188,
-0.7584144872077389
],
[
0,
0,
4.78733
]
] |
[
[
1.18461417,
2.4187748,
0.32616627
],
[
0.50713045,
1.89626713,
-0.75866654
],
[
-0.3101111,
2.6054727,
3.11889347
],
[
2.47241565,
0.44491635,
1.52420479
],
[
0.4714383,
0.55736834,
3.58912487
],
[
1.99927065,
1.70950667,
1.23776876
]
] |
[
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_3847"
] | null |
data/MD/5304/MD_3578376801044360190745304.json
| null |
7722143498444323922198738467390720776772228172240047946250344330279274616343386062881377084230779036558660636172540631959092137985675439503855847904559328
| null |
{"enantiomorph_pair_index": "None", "index": 3847, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-96692-7228-46", "hash": "3578376801044360190745304814693474210989024707155920209225873885697804437178474162047856866015175338523888128006294057041094793143703951832641782184205383", "id": "MD_3578376801044360190745304"}
|
PO_2573442779316406680415479
|
2573442779316406680415479330227907940984472821572313809252823462958119648754106471500968206664340110744847118512968845233585896173916152457534997222809544
| 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_2924276225171596787297855
|
2924276225171596787297855294988435598784528270327275993625097683467735702007367779874914364311791193215273759766291346661307027415033886373284486814727647
|
2486363743954150979818634051695804150444108311635461441308135940672940500387544921468108383769174947360906703236282810266555724467823433124044430907783172
|
[
[
2.437129841070679,
0,
-0.0008801493088966901
],
[
-0.0008447053822081251,
4.194098100812593,
-0.2357730383928742
],
[
0,
0,
8.500845316270336
]
] |
[
[
0.50301553,
0.24264854,
5.60858114
],
[
0.50399099,
0.04708789,
8.38021892
],
[
1.72107207,
0.23389466,
6.2899013
],
[
1.7173679,
0.54074985,
1.92822838
],
[
0.50259743,
2.74499627,
3.89426076
],
[
0.49787147,
4.06576998,
1.11594695
],
[
1.72139295,
2.08140653,
3.83914617
],
[
1.72243569,
0.11652572,
7.70145676
],
[
1.72009072,
0.63123756,
3.50664098
],
[
1.70741428,
1.94537381,
1.42140017
],
[
0.48918574,
2.59708968,
1.27848066
],
[
0.50266763,
0.02821705,
4.14267706
]
] |
[
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_3848"
] | null |
data/MD/9689/MD_2693662760685995958159689.json
| null |
6532068100121601842239622999145077332853703799379979861023431006107511491002179172756883256765824170487464205816743394485349273142230439232087628063937861
| null |
{"enantiomorph_pair_index": "None", "index": 3848, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-177224-1603-19", "hash": "269366276068599595815968977126960474215244395114668583652922440964548599719565415016812669999794048814574049171238463689326510569668933523580068784811755", "id": "MD_2693662760685995958159689"}
|
PO_4437552456604230595022041
|
4437552456604230595022041943593445274093236223667322958681475035572925676336661871162785707739253407691916882745929065583690402158996016721026881012406631
| 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_6994045340026563535232121
|
6994045340026563535232121482890874454594355288481169574398792487613962055857577207113729582143649420216880938941569265235886897723940828816425101472666758
|
9702624039474368241992655796229440846110718214335484781145635826905396093943196368407342560778465919159637543148428720927251921949581586098265269439597065
|
[
[
2.424646597595466,
0,
-0.1854714793943522
],
[
-0.5502545214579598,
4.040681781023841,
-1.4132196694842107
],
[
0,
0,
5.920124894371581
]
] |
[
[
1.03769998,
1.24694842,
0.30927011
],
[
2.38732416,
0.23183488,
2.04587134
],
[
0.76284036,
3.26700218,
2.56270407
],
[
0.67248467,
3.93671096,
1.34201418
],
[
2.29708501,
0.90184805,
0.82531356
],
[
0.94760692,
1.91685947,
5.00895021
],
[
2.02224837,
2.92219048,
3.07891916
],
[
2.11226278,
2.2523627,
4.29958655
]
] |
[
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_3849"
] | null |
data/MD/6704/MD_5073163387416373644036704.json
| null |
12369025853231956559117773637533099917705298920067291947757881741125650638315822470520529772799996240553435424940252318352980645481663938091985543410486512
| null |
{"enantiomorph_pair_index": "None", "index": 3849, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-134160-6134-35", "hash": "5073163387416373644036704250057025380735321145329304240913320091535429516717641884023756920407533053297862875565493524825101772105540060920796686468663643", "id": "MD_5073163387416373644036704"}
|
PO_1247565535904615676333407
|
12475655359046156763334072581556697708355213395869809487525128324165157924317825468991128236048275986584294411295142262378605399121505544157138821703894140
| 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_1923848782266903104871841
|
1923848782266903104871841494287308086986810051343437515444628959339857805219547342931107365099799227812337231045178565115829576033307673958880644645959402
|
4196159951203821135182687142411787821785425349628011529881144871343547304860062458486236713558267099211525443787917412346446282071344193801036058404015337
|
[
[
3.5825854166573867,
0,
-0.40832724713618856
],
[
-1.1770829805705076,
3.3660982904902625,
-0.7277361036184639
],
[
0,
0,
3.6278189215999577
]
] |
[
[
-0.20720083,
1.02844755,
1.35089672
],
[
0.92623426,
2.91652099,
2.55026786
],
[
1.86583743,
2.19598207,
-0.30324245
],
[
0.00546473,
2.39549388,
1.67115479
],
[
2.31695348,
0.91742184,
-0.03038851
],
[
-0.93375367,
3.11628512,
0.89677099
]
] |
[
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_3850"
] | null |
data/MD/3298/MD_8152914535040012540153298.json
| null |
2268680600528436492113992354447311931964578837287096949891733011737984526036018620187344633138272223105162232651186675008421611530530616222081338158825506
| null |
{"enantiomorph_pair_index": "None", "index": 3850, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-152560-3717-34", "hash": "8152914535040012540153298629762084820217357811804976359079372570881965214949239057053816533916100834306930114005717433571507560924269712599255991883675260", "id": "MD_8152914535040012540153298"}
|
PO_2994560516064809676152245
|
299456051606480967615224565923161784943744690630822428255249247437712630731258481236557844687561250702073959123590563016713305369085575228079001064442748
| 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_1235266383508514182332763
|
12352663835085141823327637092063581931520319847118578953785248969777368262518377213269302869858237475953500034420415937856552605938027055362832688221478177
|
13008923847816891891206937875561156152267230941653293107091591518836939322979037411535085314098949381475970779731812003715372534998795783552497510140813914
|
[
[
2.439110383750489,
0,
-0.2240600818542722
],
[
-1.3253895168962564,
6.006922581941668,
-1.5579977553925186
],
[
0,
0,
7.92411
]
] |
[
[
-0.13767771,
1.78368952,
2.67132384
],
[
2.04931913,
0.06291957,
6.51251148
],
[
1.02523116,
5.3561386,
2.41935973
],
[
-0.07430222,
3.28326831,
2.70798221
],
[
1.12452742,
1.24710417,
3.16570204
],
[
0.29042532,
3.85499092,
4.09892047
],
[
0.89850194,
3.91005224,
0.42514881
],
[
1.05749286,
3.89249478,
1.91218875
],
[
-0.21462321,
1.10651965,
1.31363766
],
[
0.69317976,
2.10751005,
5.96155298
],
[
-0.54619937,
4.2292747,
6.30775622
],
[
0.58140864,
3.53746764,
5.57286454
],
[
-0.44095751,
5.76048792,
5.9170653
],
[
1.10891045,
0.05461812,
3.72207272
],
[
-0.39144002,
4.01182224,
-0.13062683
],
[
0.97058463,
0.68626351,
0.6922165
],
[
1.95250684,
1.47547709,
6.05616781
],
[
0.82921849,
5.10776142,
3.85754063
]
] |
[
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_3851"
] | null |
data/MD/2042/MD_1574151186276769579452042.json
| null |
10506025848289922245513160123539364546624719502772217374244961585771861167611202501530768348980482371625005914201494273747166726737615343061470676101817312
| null |
{"enantiomorph_pair_index": "None", "index": 3851, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-101093-8442-59", "hash": "1574151186276769579452042982414223897996582799538628152013688419101858764947956904108301276334666161283359876643861471649253304531921372133113177278246847", "id": "MD_1574151186276769579452042"}
|
PO_1546540520908280920582292
|
1546540520908280920582292598625732018449673745240992091323897064186634156389616826057659999607229146833821804151875207096236148137238263207560404100810328
| 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_7943145023134068132234643
|
7943145023134068132234643495509639988912155422292716683998600582538910141888251527575565010476060106553954489125538907687975880905970069426275379081617495
|
10500502388039771803936813593813822014088397677481670530756921133096678500510562165638395782620330035641202619485722744730460295613216979186088300356842296
|
[
[
3.611827808779895,
0,
0.16379673783144552
],
[
1.632495320088443,
4.271775085731805,
1.1935741641014055
],
[
0,
0,
6.13892
]
] |
[
[
1.41495768,
3.46924648,
1.56624861
],
[
1.96574658,
3.20927057,
6.39381308
],
[
2.69513379,
1.45335848,
3.81031334
],
[
2.98002702,
3.95461292,
5.97007773
],
[
4.03208556,
1.5142382,
0.88452524
],
[
2.1510174,
0.91646453,
5.23551489
],
[
1.25124219,
2.09532917,
5.66722431
],
[
1.68130519,
0.80013897,
2.86759724
],
[
2.8414017,
0.62148984,
0.47452066
],
[
3.87322403,
2.52333763,
2.05600773
],
[
1.56291817,
0.59614608,
1.34602949
],
[
2.29908938,
2.93228491,
3.82775936
],
[
2.63515471,
3.41822948,
2.44519376
],
[
4.51197575,
2.7266781,
4.46374013
],
[
4.09150578,
1.70483037,
3.37620331
],
[
3.31887297,
3.67341751,
4.60338134
]
] |
[
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_3852"
] | null |
data/MD/0957/MD_1009286163165662811160957.json
| null |
7310902893216182982114130069263433230878406630998060510508188388296728871414402393990473622553624101203872422252820118124256176643873640772527575654432110
| null |
{"enantiomorph_pair_index": "None", "index": 3852, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107725-3127-24", "hash": "10092861631656628111609575348491431550465339890180464353006838020323495430855837732671763509825627180001333723336373572976553588760706833555571365557808779", "id": "MD_1009286163165662811160957"}
|
PO_6613609526276474951612750
|
6613609526276474951612750263424273477724653332867957750338062248538361509009904412367696273801408825455749213349427289474224494218356596768694183252758455
| 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_6968115370497768766127180
|
6968115370497768766127180490150118555325645508543859229637126614621361168647754805892815673579337257852384514019473157133783633834227450375386657684260645
|
5561349775684865698712886059859933599716779750497354054467584429755195484853793830713595504563971438705631011523962146916725905412695923703019761753823414
|
[
[
3.261960254740059,
0,
-0.367440341546995
],
[
-0.29631368178321144,
3.330168635596243,
-0.4051969207424054
],
[
0,
0,
6.580974582498542
]
] |
[
[
0.79701801,
1.34036847,
4.25220038
],
[
2.4862377,
1.55476602,
0.46613404
],
[
2.83398962,
1.78013359,
3.0349487
],
[
1.82094064,
0.65357523,
3.31355632
],
[
0.44598154,
0.29781235,
5.23529892
],
[
0.1217228,
0.49592282,
0.11302871
],
[
0.83264782,
3.25765142,
1.8021918
],
[
1.43587428,
0.3794596,
0.82379527
],
[
2.26995991,
2.98999164,
3.77747314
],
[
1.32109629,
2.58833881,
4.84501873
],
[
2.00907882,
2.71510767,
-0.38003287
],
[
-0.04847425,
2.21415719,
2.00475034
]
] |
[
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_3853"
] | null |
data/MD/9140/MD_5271408913324872823379140.json
| null |
12740266781717881659394758830634069028101450828067871093250859951451832516024664719552797231463591592214930161360233715538572983838004387456144437389496742
| null |
{"enantiomorph_pair_index": 681, "index": 3853, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47652-4449-58", "hash": "5271408913324872823379140143571298753753048047852659757556941607287696436413219621724212158018784340793800509368188097110108471395796174114558742342405941", "id": "MD_5271408913324872823379140"}
|
PO_6874841828194413796986090
|
6874841828194413796986090103148585231944880718834553686664809629949431041640068592941243448972716229011808813679981287121154673543543451660024934210697040
| 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_6396936692191364830418345
|
6396936692191364830418345342636904136579319394728675847493754392714066517660328773663905644477890516148255083440851517227924260361835324857199899893569360
|
8890975813313630784106647381268527884824706468039304366483702186277567151587195995705887348259672605562903093090468073629151223230477195181588339530122230
|
[
[
2.984689661037,
0,
-0.8847781937857851
],
[
-1.521881968714626,
3.0378105437683556,
-0.4877223167978352
],
[
0,
0,
4.816971074329521
]
] |
[
[
1.42751378,
1.14624165,
1.51666209
],
[
-0.96615566,
2.38118108,
2.78002015
],
[
-0.66203995,
3.03210748,
1.55133171
],
[
1.34430831,
1.05977848,
0.09109815
],
[
-0.76631962,
2.86186268,
4.04259951
],
[
-1.07295457,
2.21213713,
0.45415
]
] |
[
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_3854"
] | null |
data/MD/8268/MD_5187474194513158921948268.json
| null |
10934292667361697711006107316361019454066303400262567891752980556949034636227279956677131307602100802806063645747420101460885443058027255554801326407624119
| null |
{"enantiomorph_pair_index": "None", "index": 3854, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72728-4135-37", "hash": "5187474194513158921948268812446541312335408605207855862225702597341673021375232598608454349741318148720608814277261265186018533460731855511161123258556193", "id": "MD_5187474194513158921948268"}
|
PO_9034192483338839231125638
|
9034192483338839231125638753669575768985914945640612539911016784004694241010375926524941295670324183882109432909108961349806458039761590082358607358062025
| 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_5539383024339067833648142
|
5539383024339067833648142036555781592334376835068250849625075160211696297023288423127890555941876815512755629278605028347307078886355581106782015540996304
|
6631732604229214412196336678419427218262066304736292105900962999332913004631431677064471835614014098096691607723136823414443305341975402547954005590709371
|
[
[
2.436173537598712,
0,
0.3031288443942178
],
[
0.17528759169297933,
4.28475458278025,
0.6997848448931453
],
[
0,
0,
5.26373
]
] |
[
[
2.46551446,
1.79492813,
2.18051343
],
[
0.34787977,
3.95055722,
3.55798946
],
[
0.93486911,
1.48579315,
4.23964163
],
[
1.51286696,
3.30606115,
5.71172483
],
[
2.31669256,
1.15021349,
3.56345718
],
[
1.04414699,
0.5056342,
5.4145668
],
[
2.15091388,
0.63018238,
1.18943952
],
[
1.36335543,
2.65943135,
1.83700554
],
[
1.67679019,
3.82420135,
2.8285944
],
[
0.45862724,
2.97071565,
4.73263971
]
] |
[
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_3855"
] | null |
data/MD/0276/MD_2390266712996713115450276.json
| null |
3448209625494806823566058493321995047047563674526168907365741522189563840230382150772182677062886376530762974900017071386322892529428348256326726655734458
| null |
{"enantiomorph_pair_index": "None", "index": 3855, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72712-3931-17", "hash": "2390266712996713115450276471651489331419416811390277181279437932503962107821321291176814398043851193705938510733694350017419601495610008411897843156057325", "id": "MD_2390266712996713115450276"}
|
PO_6614441371307642360950429
|
6614441371307642360950429550071940818532431892028781678039236227289422156207532576924317929572374408005270993991470618222876418493379944240217542885676038
| 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_1318502907530628602744436
|
13185029075306286027444369671222098948944318127706699013539239247699785689059193508404705474866303814636558007395980298845868799637865892487272495339451761
|
11292660024244086492925097218541814494717063102519362910788811005821197278119337000047617161025985508485652272330239557636909393577211066643821795524793158
|
[
[
2.420477558977407,
0,
0.4090016266309617
],
[
1.017028884710575,
6.662781010231747,
1.3253064618266905
],
[
0,
0,
7.35254
]
] |
[
[
2.00774376,
2.54054585,
2.87727924
],
[
1.14930233,
2.85849822,
7.91832911
],
[
0.9060415,
3.11737425,
2.02824078
],
[
2.0299524,
1.05664937,
2.77962396
],
[
1.63132362,
5.99409771,
5.07742701
],
[
2.13148656,
6.58226796,
2.07311093
],
[
2.80199667,
5.23312137,
5.51579585
],
[
2.4225469,
2.02411709,
7.73854832
],
[
2.6695822,
1.96793819,
6.24572661
],
[
1.5674388,
2.22864908,
5.42276622
],
[
0.81269885,
4.55934158,
2.54721618
],
[
2.58939867,
4.56742233,
6.83247702
],
[
2.07882211,
5.29319067,
2.4242857
],
[
1.76716122,
3.16334917,
4.26927451
],
[
2.2958188,
0.7029691,
1.12162274
],
[
1.29570314,
4.12104279,
7.11357171
],
[
2.97879663,
4.06651479,
4.44953447
],
[
0.72987055,
0.47991299,
3.11326923
]
] |
[
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_3856"
] | null |
data/MD/8185/MD_7335134844839333616458185.json
| null |
3591000380374217486329481339687636309891905290330968179650671401378614802023028970024929076239271833109035391590359618796788989264194302074710085140617481
| null |
{"enantiomorph_pair_index": "None", "index": 3856, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-27855-9019-60", "hash": "7335134844839333616458185630958275877594721331228629188098846903902104525861228691861170068118389472471679000781259902685540633781434893826548883922838520", "id": "MD_7335134844839333616458185"}
|
PO_4079129885196967012558044
|
4079129885196967012558044989406852654475157634214215019974395926655346851849365731694041905995924066005105131367991501941973725263811545561751599425683842
| 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_5689549809970694390459201
|
5689549809970694390459201455439373081639706527955001154477969177527517351492145445343060024681816889677659432847967252806006488242262022978247944911083952
|
8280258509475385661857645607535214529967519249975202570813493090967044410248062745816755437393401754287995978174977509823918588255053659944065462236714967
|
[
[
3.299395902800187,
0,
-0.41183938202330506
],
[
-0.12484842665552741,
3.414604941855884,
-0.41211731814497926
],
[
0,
0,
6.601803335770154
]
] |
[
[
3.03406061,
0.18298263,
3.37704309
],
[
1.80841534,
0.60242287,
2.53326936
],
[
2.09980268,
2.78464748,
5.30632847
],
[
3.1241892,
1.99774948,
-0.47684794
],
[
0.33042445,
1.45686022,
4.30073029
],
[
2.07270481,
0.76748327,
-0.29680659
],
[
0.60290089,
2.94329699,
2.40826304
],
[
1.29540085,
1.85789468,
3.18306983
],
[
3.09623522,
2.78513396,
0.76946915
],
[
0.99621374,
1.69263271,
5.67145491
],
[
2.26853119,
0.34235335,
1.13882683
],
[
2.47906648,
2.50587927,
3.87864486
]
] |
[
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_3857"
] | null |
data/MD/4918/MD_9494054527951319993994918.json
| null |
10575901631391219825372392814908433023427347750997048831128730841427639181141190568570136810937886186202720505225648033183777194753379090133900859849263655
| null |
{"enantiomorph_pair_index": "None", "index": 3857, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-57150-429-49", "hash": "949405452795131999399491862569808196107863416278795723976201172881216111367175176444388474344976409175492427538122059585897789334119139048535046354974982", "id": "MD_9494054527951319993994918"}
|
PO_4158848564445632767590264
|
4158848564445632767590264674997660751652187741718549200059779960764900889388748908196588075929465285781548200129435210382931054693836792716537299288989528
| 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_1918053484729045847650531
|
1918053484729045847650531721316607080852791422401629695772781176262113020521396118120899267009116013740476056499204962045148507956574053360927678723674259
|
8358575539868554027744954310826886001449336032246210957057617604823488420852506610221792540880442152207416292256472169830375162830562006950893019175503486
|
[
[
2.4124347709627254,
0,
-0.40066308321334343
],
[
-0.30663578309580053,
5.059699361560141,
-1.7943466802968975
],
[
0,
0,
7.429350446067805
]
] |
[
[
1.69903381,
1.47784514,
6.27464801
],
[
2.13765011,
4.1351071,
1.54276387
],
[
0.96972719,
3.45423758,
1.93953733
],
[
0.86280631,
2.06083554,
1.25115369
],
[
1.25090892,
1.49062356,
3.55887637
],
[
1.79739105,
3.6411075,
-0.55557257
],
[
0.15241246,
1.69375146,
4.3851997
],
[
1.92361575,
2.23247066,
0.17561313
],
[
1.02270697,
0.81515248,
2.22253459
],
[
0.28079581,
4.53861636,
5.22172841
],
[
0.38032505,
2.01871718,
5.80085066
],
[
1.74217887,
0.05916979,
6.52101843
],
[
0.44934909,
3.49090593,
-1.21564281
],
[
1.93162664,
4.97566808,
0.28711147
]
] |
[
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_3858"
] | null |
data/MD/8625/MD_7086723636723017706058625.json
| null |
1437874912311815391427691626371123605633497368592718602336533391523838945493784244647268305699579029224006382436468467765174692625578923844771369212142460
| null |
{"enantiomorph_pair_index": "None", "index": 3858, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126173-3769-19", "hash": "7086723636723017706058625132434455277619633750494080120727642422356991373068059134735018491495284635391766010257477337993741791173279361500115034070058152", "id": "MD_7086723636723017706058625"}
|
PO_6539183431001874182644524
|
6539183431001874182644524024768624899296517782591967951727817728771210513609949460241122490234051270194994105112963034546916195138990156050151652768300003
| 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_5484377026402869979444531
|
5484377026402869979444531797894952968744801432942629631641261496476214703395149163671281524208120021466463273945424324814650696300129273812974936329269590
|
7936388236701090275175545099417532607695132477030863767923230696589135548517302152556771207755407334635354111349872945133054802017421717439103317115213208
|
[
[
2.4075643182567816,
0,
-0.32900221436452637
],
[
-0.9786559710606142,
3.951160695049322,
-1.359611723192098
],
[
0,
0,
5.989827307838753
]
] |
[
[
0.35538231,
2.28156783,
1.31945347
],
[
1.31379853,
3.26428843,
-0.68646401
],
[
0.18850691,
2.94198475,
0.09491187
],
[
0.84473912,
0.30538509,
4.99393413
],
[
0.67789394,
0.96596404,
3.76946534
],
[
1.14732601,
3.92421188,
4.07861796
],
[
1.63663089,
1.94905289,
1.76365494
],
[
1.8031866,
1.28852977,
2.9882131
]
] |
[
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_3859"
] | null |
data/MD/0467/MD_1127086606705681041790467.json
| null |
1880143213638603671852653029785981251834486080672131556738376917985547020865202898999992894599975578694456771711812959177592851909663265518429694326991202
| null |
{"enantiomorph_pair_index": "None", "index": 3859, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-90856-6520-11", "hash": "11270866067056810417904673365284815577244207276174480018590907626400711013932072141181733675606190987495119748545432609604104053147847003240913739616765834", "id": "MD_1127086606705681041790467"}
|
PO_1261565995442950838684659
|
12615659954429508386846595482074349360908167967351458071519319015866498886946614937732031794231423560529615117545687002593987308704843050609666082386137502
| 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_3346868595625444833944423
|
3346868595625444833944423068426209037961941712464495496895048104293136321699675200824981703837192860168018746611465880802465879089863564317040650126235039
|
7808302260172205674534231277192999619898465832363925986656504058897192064963725674351325999814992410567352313533870521489994386737506813496463579409396866
|
[
[
2.9121580365241337,
0,
-0.04052559571311496
],
[
-1.2362365226115284,
3.1359668333522,
-1.370403450767813
],
[
0,
0,
4.816351088265564
]
] |
[
[
1.34536571,
2.43580683,
-0.27478877
],
[
1.823212,
1.24615959,
0.2479522
],
[
1.09218752,
3.10815965,
3.32423624
],
[
2.26911875,
0.16848223,
2.20150589
],
[
1.79413636,
1.35965521,
1.6777537
],
[
1.28587435,
2.63295443,
2.04822236
]
] |
[
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_3860"
] | null |
data/MD/0698/MD_1103450356809168678750698.json
| null |
7785631123129891028378006837612417217587145579974679256849003296332764168229194436936552859356878646843985219324356403344975188882668723751779573514109920
| null |
{"enantiomorph_pair_index": "None", "index": 3860, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184031-5230-48", "hash": "11034503568091686787506980184881050453507516143663328251724853986919319965077951981166772966003056377125338196215685145354121646951284160626960117398931783", "id": "MD_1103450356809168678750698"}
|
PO_1305972802217180518540321
|
13059728022171805185403216940640767691719279173788126497118012317833156523383296146560112611637077871918017288161185681256532643520099442463676791760785650
| 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_8282305717397829778604592
|
828230571739782977860459283418390631157261052985676965806119675943877977944994510328023601924363011350902844013480356856381476894118019295095504203522148
|
1974690540654352165840147127718916977427410753462707834557974598170248700034517873144031749981129174552965016909319692655655657948201190748727515287082788
|
[
[
4.083354724895683,
0,
1.697456769721132
],
[
0.9335998521832559,
4.475572097352894,
0.38307623562368925
],
[
0,
0,
4.8267547744295545
]
] |
[
[
4.24072533,
1.4480812,
5.0966047
],
[
1.26805559,
2.43451327,
5.20373208
],
[
2.84293303,
0.19672722,
3.44754496
],
[
2.75408003,
3.76682605,
3.46181197
],
[
1.64451961,
2.77810526,
1.65822568
],
[
1.8023087,
2.91243759,
3.98760287
],
[
3.21939704,
0.54031921,
4.72879333
],
[
1.1088531,
2.30313996,
2.87420996
],
[
4.32895747,
1.52904,
6.53237962
],
[
3.37718614,
0.67465154,
2.23141575
],
[
2.68373053,
0.06535391,
1.11802284
],
[
2.6658479,
3.68586725,
2.02603705
]
] |
[
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_3861"
] | null |
data/MD/5031/MD_8467663031975349061765031.json
| null |
5117924400065161962817715234098090001949212228188475453832447251471362141906201002061017775444079631298295203775594858833730467989610798189458346401645118
| null |
{"enantiomorph_pair_index": "None", "index": 3861, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-34629-5612-21", "hash": "8467663031975349061765031323201598633062107822051089417942962185341724108756869056753852238510189867265543310385474899843920145515304681846359964124121269", "id": "MD_8467663031975349061765031"}
|
PO_7299206596301789806377808
|
7299206596301789806377808079104915551732889170444167192073464614788037124714369796636862630130323329310031901154308839287769358452913184089875015028705669
| 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_1868962903883037150422779
|
1868962903883037150422779251901079129915871780465738717541918774526069991092582396885400559383466829467491199695701908582498653902899095951837922353816459
|
6679139982021983360030118287346503195201729302709725029701742338243901571470590915882689262763523779342325944860654784284460563226702319637012835265075948
|
[
[
3.4673109608331307,
0,
1.1472141952514496
],
[
0.08616589607287305,
4.257305215149504,
0.3897854587010554
],
[
0,
0,
4.633085715615681
]
] |
[
[
0.98688636,
0.73272557,
3.16246328
],
[
0.15679211,
0.77241574,
1.82011658
],
[
1.12267624,
4.2376724,
1.20809873
],
[
0.29355669,
4.18213645,
4.56919491
],
[
1.35240819,
2.8343815,
1.61034384
],
[
0.04570345,
2.22228114,
1.35693013
],
[
2.28476585,
0.16195372,
2.63910456
],
[
2.17945746,
2.89220566,
2.88344432
],
[
2.23062177,
2.04426128,
5.24225087
],
[
2.34114583,
0.5946056,
1.07395109
],
[
0.10273236,
2.65407777,
4.42164371
],
[
1.39683487,
2.08309846,
3.89632492
]
] |
[
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_3862"
] | null |
data/MD/8532/MD_7318529040119764645478532.json
| null |
1480355331199079091483725186380512604851897119867287757341609180364018913573832824813466577869478188222392283731121224689829639778478806802100012518873126
| null |
{"enantiomorph_pair_index": "None", "index": 3862, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-80176-5093-15", "hash": "7318529040119764645478532765880193168470157472459832537570360803937018735415448304860111648205172386251287356774669522264393566153027697288287913263887430", "id": "MD_7318529040119764645478532"}
|
PO_1210590925221832090425170
|
12105909252218320904251706628138177431423126981872031501624635880756454781863044836981532106180269375853315680508268815849370845089321925347746905367967044
| 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_1173781396227370084331877
|
1173781396227370084331877394265866308425290355519560944884134249579380650622623938308933405967812814089328605023917109963769212312050334327639649243995730
|
9442346559168834219081167414968312270163192960765819902073660788951628871566777515456653800370927519523924470798659398811491079693896038092929239579648743
|
[
[
3.821682909820759,
0,
-0.209118379832884
],
[
-0.5260167563189746,
3.849222404844615,
-1.943416736321343
],
[
0,
0,
4.05066
]
] |
[
[
2.96935051,
0.79732912,
-0.1597548
],
[
2.60596943,
3.39593101,
-1.46213849
],
[
0.99782331,
0.46391394,
2.06224794
],
[
-0.12879271,
1.9166099,
0.38087633
],
[
1.92498446,
0.23820651,
3.05587409
],
[
-0.29570055,
3.16667074,
-0.25979349
],
[
1.56400844,
2.83411048,
1.75324226
],
[
0.83011467,
1.71579451,
1.42150535
]
] |
[
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_3863"
] | null |
data/MD/0789/MD_5967628344430625251220789.json
| null |
10361120812174386352166114468590468191196221372059858315069855382652616377847951042019807416924619108264909498367459016935873999239873587699822423362033124
| null |
{"enantiomorph_pair_index": "None", "index": 3863, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-73665-9416-23", "hash": "5967628344430625251220789434303097399377118761298843152553231598871325013396011128914463959232035006730684858155897577545501344634330687959257249189783704", "id": "MD_5967628344430625251220789"}
|
PO_4529451270034352777338282
|
4529451270034352777338282717451248617954904756716149970661566837480336798951135150925048304545384533615429415214051765950140475194278906575137028046868666
| 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_1024918677725567276526300
|
10249186777255672765263006634458797583112454538647839213648105686551480566243199243714156355643453476208188675249861510997764383722057065804722256768659875
|
3571153422506727783777362028849938169700495807453872537306285310928552713001953666311860243309774791461895910666657775565745805243866418575938760561607427
|
[
[
3.2135934573551834,
0,
0.5120343228182662
],
[
1.4075334653573555,
4.234854097026208,
0.6519568821329017
],
[
0,
0,
6.42882
]
] |
[
[
0.89979772,
0.89102037,
1.70262918
],
[
1.31627195,
3.45003472,
5.55748378
],
[
1.54715483,
1.77146441,
0.70499899
],
[
0.19696001,
0.52296565,
4.96846946
],
[
1.82797447,
0.77248185,
2.93760671
],
[
2.67056298,
1.61223347,
6.12499559
],
[
3.64031881,
2.57849073,
6.94117848
],
[
3.90529978,
3.67823224,
3.51950593
],
[
1.10052412,
1.38363114,
4.10719433
],
[
2.93540697,
1.72390488,
2.65861327
],
[
3.30472423,
2.40439237,
3.94434691
],
[
1.75457999,
3.78664955,
2.17272635
],
[
2.4761937,
2.67291841,
1.55869392
],
[
2.105065,
2.3377065,
4.89427346
]
] |
[
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_3864"
] | null |
data/MD/2796/MD_6406392573395974291852796.json
| null |
644962189886480292973304589757791300045390556056195685962592666826911311380157651057236734131475141314384172595250155781998649722452814171267818705403284
| null |
{"enantiomorph_pair_index": "None", "index": 3864, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-136221-5891-37", "hash": "6406392573395974291852796710466745753682651453861282716850984859683733732396725648266189772853691552128490147498983971651393506785668614399023035124707141", "id": "MD_6406392573395974291852796"}
|
PO_8427854259845197000404816
|
8427854259845197000404816063297511255085392802841349944902976061623554746625314571784530711175759250482979185110314466574032225697388897857613544871323883
| 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_6323384256425022419880117
|
632338425642502241988011793690943352113424300250690421282638234819650392284708066173969795675489952673969510007142913085489317401073721865137747276290473
|
10948487524784047682529064152321928907997654545775456424050278475245499239535109924034946482569912337728925868065810101052787536633922333643098224445740678
|
[
[
2.436299274897968,
0,
0.19016941718276223
],
[
0.2631317231584144,
6.206613344291496,
2.083711340174977
],
[
0,
0,
7.809167475419367
]
] |
[
[
0.70107438,
4.50136973,
4.29223322
],
[
0.48943629,
0.75613824,
7.25466627
],
[
0.4875261,
1.09408839,
5.98005771
],
[
1.68004392,
0.5819438,
8.03636983
],
[
1.68907753,
0.74429037,
4.06235783
],
[
1.74651978,
2.93021236,
5.16580278
],
[
1.73197974,
1.42242563,
5.3572986
],
[
2.23158309,
3.65305205,
2.34933687
],
[
0.46624349,
3.62853593,
5.61224961
],
[
0.48819036,
0.44682607,
3.39852963
],
[
1.98399566,
3.81320098,
3.83317195
],
[
1.68432659,
0.17099927,
1.47896685
],
[
0.7039412,
6.0105563,
4.16618602
],
[
1.3448632,
3.79853742,
7.89434521
],
[
1.10729052,
3.69219238,
1.54626482
],
[
0.22078941,
3.82375192,
7.09106631
]
] |
[
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_3865"
] | null |
data/MD/6788/MD_7901561688454245820456788.json
| null |
3282604755084740299497708781461252391081069436536266366174965397388798714441761175065609015614236832423537969791918498416095156618137082775004649611348610
| null |
{"enantiomorph_pair_index": "None", "index": 3865, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13659-6798-17", "hash": "7901561688454245820456788358378436631388378982792013743344684709907075820727858866924638495857009828939637753071122131926552169322662685934188544018672581", "id": "MD_7901561688454245820456788"}
|
PO_1784070185161533989955323
|
1784070185161533989955323195328707491568287730201249146709484799174304511636747979366220869519331951140655718892879386315763614603149832151712417126884379
| 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_5040425890145680846906892
|
5040425890145680846906892962856051785569223205954803888757467409826933618755161711761226152281765722244323454455079892724657724586288429515034150303952455
|
4503953211360986344961626048462593975745782884394136058803002178440865734694762748373356621824501554896829639585636772048466428275227115946337973676731976
|
[
[
3.3598165466922727,
0,
0.5528016576248788
],
[
1.3819485294426528,
3.912430246869198,
1.793135544658563
],
[
0,
0,
5.118086415115797
]
] |
[
[
1.87676689,
0.48953701,
4.82406706
],
[
1.63536855,
1.89288982,
5.00811654
],
[
2.22652312,
2.32156835,
6.15615309
],
[
3.82401525,
2.73047861,
3.55690083
],
[
3.13912454,
0.24360457,
3.84704353
],
[
3.39258241,
1.48056415,
3.04151633
],
[
1.02676876,
2.88145554,
4.27591382
],
[
2.69596141,
0.05589212,
0.9585813
],
[
2.82981436,
1.32932603,
1.77099478
],
[
1.98216343,
3.72548064,
6.33796893
]
] |
[
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_3866"
] | null |
data/MD/5660/MD_6210805775630565664455660.json
| null |
13173114476690977029589009536276126229637077406314967674395861884232610048331252633336610429077548632481712811910117627667967934985331031740480127550680868
| null |
{"enantiomorph_pair_index": "None", "index": 3866, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-28215-4713-41", "hash": "6210805775630565664455660429059595137304295197508874907708890064394517189742117358067055360913847332546158862767581105144197797991721988695569789101456579", "id": "MD_6210805775630565664455660"}
|
PO_7043871883387524851559191
|
7043871883387524851559191173770209341311215585449326583884726628446600083983437578151886034918519497201524312891361597195290375514010112782999748953864710
| 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_5119857373056291798107638
|
5119857373056291798107638815390790164097770233519608896525368729242578105701519724840859200653095515413746436983161785197551673045691963158983938701275564
|
4061957400106467636792441835521191707325069205295131722568664306763384873932244768909521710369760139505420487472546446980864035295499738807006265393125868
|
[
[
3.725823707471539,
0,
1.7404028998318277
],
[
-0.20664386869982743,
4.2265173427979486,
0.4701140527116194
],
[
0,
0,
4.55709
]
] |
[
[
2.06892791,
3.98075246,
3.74148801
],
[
0.02501769,
2.15435796,
1.63136045
],
[
1.48025262,
0.58257284,
2.45305972
],
[
0.53588146,
1.61761731,
2.77632156
],
[
2.91222767,
3.09432071,
6.04184987
],
[
2.86675031,
3.14513554,
2.93799342
],
[
1.52112256,
0.52781125,
1.00220952
],
[
0.13055299,
2.05706721,
3.98468536
],
[
2.12040361,
3.92652252,
5.22259319
],
[
0.62014815,
1.50838757,
0.57377816
]
] |
[
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_3867"
] | null |
data/MD/8285/MD_1323440960828067143138285.json
| null |
12349107848969357908023795299995144203928792126151634589283747478450848412463292858140938065186086992596457263361044319561953311878508866516999592392095479
| null |
{"enantiomorph_pair_index": "None", "index": 3867, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-41276-8743-15", "hash": "13234409608280671431382857130977491058221334642711272022948305767306917091758511849318202068907931734275893716085372074375571622348954770308635832036231957", "id": "MD_1323440960828067143138285"}
|
PO_1038488470327327818752375
|
10384884703273278187523752485743009726005338043651987325667970792847214923444837897580638921128246528525223763333725219335055785056872721759620577453084659
| 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_1139569077784589247912188
|
11395690777845892479121886580823786147004865572838456747073757842692736229426049897596239519808745219952465726918106118845675385433156889523885819724479133
|
7661482948784046728695652565585977564857089394966989144818630534064537326534354503435341866285318105605103277913761858703051776913948613906575538290170059
|
[
[
2.410721945961981,
0,
0.28813363853823104
],
[
-0.24399440997121977,
6.378072701607272,
1.947405208223218
],
[
0,
0,
10.234008683829265
]
] |
[
[
1.01236839,
5.63244615,
9.9931134
],
[
2.22768986,
0.01913307,
10.13792486
],
[
0.15134411,
1.71800072,
7.18611785
],
[
-0.12171805,
5.26591694,
9.26749203
],
[
0.78352587,
0.34031202,
1.82012089
],
[
1.7402871,
0.66936087,
4.02442164
],
[
1.9302351,
3.29532999,
2.27197945
],
[
1.28475824,
2.08555049,
7.91050891
],
[
1.58974919,
0.93126437,
5.3900534
],
[
0.61543413,
0.55270178,
3.19467602
],
[
1.16064716,
3.2495582,
8.83314581
],
[
-0.00648193,
4.1002024,
8.34509261
],
[
0.4779721,
3.84286413,
4.14903777
],
[
0.85897958,
6.24389744,
11.26078516
],
[
0.16557067,
4.32684185,
6.88437382
],
[
0.97835891,
3.01098237,
10.29142245
],
[
0.64235843,
3.47630723,
2.79737767
],
[
1.60458641,
4.0257782,
4.96154836
],
[
2.07157194,
0.25388862,
1.27494088
],
[
1.45134134,
4.29370821,
6.3423878
],
[
0.30426582,
1.09776938,
5.92313001
],
[
2.10067399,
3.04149998,
11.12227419
]
] |
[
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_3868"
] | null |
data/MD/7022/MD_7823255577154094396947022.json
| null |
11307829643063997382890065947444767270352292235686404069356169855969282222827278099749571364540910892394178643690983938752003672879321298818530703198080472
| null |
{"enantiomorph_pair_index": "None", "index": 3868, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-137427-8292-52", "hash": "7823255577154094396947022584115506777600078337470866587268944492145693493151866934701690690637464606705425872971847887277430397846226384113603937102056273", "id": "MD_7823255577154094396947022"}
|
PO_7339067394956757372755419
|
7339067394956757372755419082743942437085651159398504690075566129876057953577252002575134387993937207947129400524691102628300983122272709138272581235965104
| 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_1043385228270810158865581
|
10433852282708101588655812251687179003579006040772306713971780766155285496569632951691896915832043429882777400661631331695623044931340340051269645837556981
|
5647011645384790334680421286990094585524986981546065331758646114554612366313366799526472881077954271443519504747237502894480096175282629164395392220444020
|
[
[
2.4310740775391046,
0,
-0.37548214274102604
],
[
-0.454782277496361,
3.881864474835555,
-1.1061172476211112
],
[
0,
0,
7.136358462170014
]
] |
[
[
1.15561498,
1.70591174,
4.47025436
],
[
1.26020436,
1.54995939,
1.16106562
],
[
0.22840548,
1.3022214,
2.1975499
],
[
-0.28601063,
3.69716742,
1.55303251
],
[
1.7516247,
2.3936843,
5.73423767
],
[
0.62766943,
3.09809081,
-0.72966312
],
[
0.76697589,
2.44213036,
3.20873411
],
[
0.89145452,
3.0143822,
0.77366279
],
[
1.10264562,
0.64764351,
-0.05998536
],
[
-0.06314573,
0.79304853,
4.93727913
],
[
2.20905666,
0.96618726,
6.09766215
],
[
1.9998928,
3.33909209,
2.74969901
]
] |
[
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_3869"
] | null |
data/MD/9643/MD_9267912167936491473089643.json
| null |
8414555167346961859695202880738188057112849544460012738400047904037699269338978833945188034276055389268862878183774920451808566522378603851779926933326828
| null |
{"enantiomorph_pair_index": "None", "index": 3869, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-47660-7998-10", "hash": "9267912167936491473089643886582427539247102541051415026116425231494723059643242531916671772186189562128240583057160184718043595128770354765723324551537989", "id": "MD_9267912167936491473089643"}
|
PO_9825372448636484481748209
|
982537244863648448174820900718638342738046987968996124538403012660633790608910016609915652732450813376243389039901412183921643078998823802020425985286891
| 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_1292001517524768662240290
|
12920015175247686622402905835552354134059051484087455879644218410848142967240513032019654684829611090135877859332189929888225106170833746337978800956489953
|
4997344018385105509824802809317200532835436857798315396569174059359696263678396590899607989988820089962381857731142061083790613853007422722030089770053875
|
[
[
2.4075193505407047,
0,
0.2996861471140483
],
[
0.5483906136507726,
3.697292502316803,
0.43411541618148464
],
[
0,
0,
4.768084189676065
]
] |
[
[
1.26183913,
0.44703893,
1.02212613
],
[
2.24859195,
1.68793127,
2.84950704
],
[
1.95216005,
3.32586357,
5.09391545
],
[
0.8251737,
2.91595636,
4.38504725
],
[
2.38891381,
0.85785316,
1.72986616
],
[
0.96802137,
2.09780261,
3.25918562
]
] |
[
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_3870"
] | null |
data/MD/5419/MD_1260153405095027616185419.json
| null |
2415132994786177067907695930636950574341461606864676239742652524548163512667573709803360595634965409265946108721217452404406652021031871585552359077180827
| null |
{"enantiomorph_pair_index": "None", "index": 3870, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53852-3564-19", "hash": "12601534050950276161854191522500413371688960623563014515494122909821535523078593029622196614021656595946291017416082561387972782900171990495502409540783160", "id": "MD_1260153405095027616185419"}
|
PO_1150894830730205968700446
|
11508948307302059687004468886546735640909048402112261434275155103988447556060603324230945114020748882216518402875514308593993282251224146123375140199651870
| 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_8631530585244752896891878
|
8631530585244752896891878839892392019218003251657631980459697027135540492454795723311338885123819395068928958872767849223837756261129457782610087825363481
|
4765023233503255437140200467052024287904961266976408677883723425080361383180580446834835188630540345265494314929767311037106924304089604800487747968437115
|
[
[
2.9126317316620933,
0,
0.6931325678505348
],
[
1.368749964950348,
3.5224167188986875,
0.027863667587545413
],
[
0,
0,
5.67627
]
] |
[
[
0.719628,
0.04554126,
3.47468269
],
[
0.91236281,
0.50064926,
2.17663115
],
[
1.83977167,
2.92384727,
5.65365318
],
[
1.42960341,
1.81925881,
2.18769755
],
[
1.58869057,
2.28136226,
3.49865863
],
[
1.84372565,
2.92034236,
1.3479489
],
[
0.88354956,
0.50491706,
4.7863854
],
[
1.3989724,
1.82372396,
4.79664714
]
] |
[
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_3871"
] | null |
data/MD/3138/MD_8997368355939287281553138.json
| null |
3714426664825619001199159947044983374735305645774687224441083202575433422024760897852677481232628192508249129087490935590767664630718642427031194816922635
| null |
{"enantiomorph_pair_index": "None", "index": 3871, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107748-2637-55", "hash": "8997368355939287281553138768721335884734418734519330534529974218737907883189676538080320546602060916480693857121237527525448498125420117393263986523034324", "id": "MD_8997368355939287281553138"}
|
PO_6534978735024295128658293
|
6534978735024295128658293349844086266274759958597876736958565442595529889175525864846723957295019265306914151162645904614092568473432735986180627357130778
| 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_5219932793865148272009759
|
5219932793865148272009759356697182194526980578016386155094255231684238892067398318581648422003409655108322511751051877289887735897255270378433660893894129
|
150244293654610893553010496996937890522724889507691606934531404415417583181010778058455144148972634401609579582588856031649176687953706080044183329534101
|
[
[
4.013714445127165,
0,
0.014322729402504184
],
[
-1.7219585404908426,
3.4242891026263687,
1.20937556865721
],
[
0,
0,
5.460091439491785
]
] |
[
[
2.79721898,
1.74134733,
3.22185678
],
[
2.65593947,
1.39403638,
4.68430805
],
[
0.71455874,
2.41369629,
5.49626775
],
[
1.3388425,
1.15816077,
5.27402939
],
[
1.63568036,
0.52186923,
1.19266144
],
[
3.22231354,
0.0584283,
4.9286429
],
[
-1.36882649,
3.29016412,
2.99249286
],
[
1.35885422,
3.12867899,
2.13797636
],
[
0.22905203,
0.92312835,
2.94336963
],
[
-0.57194031,
2.46192402,
5.31370913
],
[
1.51170666,
1.57831186,
2.35106403
],
[
0.52584516,
0.29353523,
4.32439704
]
] |
[
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_3872"
] | null |
data/MD/8657/MD_1318330778122986911108657.json
| null |
3864837995263612499092194232438862700971822641325998601287269055182617114968255977122002105474370014367454433219402390997194950550565032927963959261931055
| null |
{"enantiomorph_pair_index": "None", "index": 3872, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107752-5318-14", "hash": "13183307781229869111086570174790482193416787921111936093597088583872208588281778251492748866916632959452811020469006716178809922903103505431534597863988478", "id": "MD_1318330778122986911108657"}
|
PO_1302817348827282568931521
|
13028173488272825689315216301593579099495830541103201762599883575888626637322197493072242968108520504023104355540527525300144184227933516938991349471028255
| 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_7046388967150838152873351
|
7046388967150838152873351589731645332601560301220653263474305652654271211978888065049226927256982261361837149028556263577307000390917227275814024138003528
|
9847230119423891555540407097981723275481148643594107329994940772950295477926163414769113817001708968415131706472753861892704776945600360025964206506407012
|
[
[
2.9256668604071634,
0,
0.9728364049598944
],
[
0.9638397083450175,
3.0686942596760964,
1.2291690879811314
],
[
0,
0,
4.80582132298363
]
] |
[
[
3.16433767,
2.27794327,
5.92804556
],
[
1.58626422,
2.44822453,
3.05893745
],
[
1.98143539,
0.45162425,
4.07201299
],
[
2.78661101,
0.54806843,
2.88503243
],
[
1.21701012,
1.61887075,
4.15510399
],
[
2.56628298,
1.79051596,
2.25787381
]
] |
[
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_3873"
] | null |
data/MD/1778/MD_1151890929717954686951778.json
| null |
5152247262865306722596572115704474029699752933846918088680724149351930521924937550379844278120946771068998275101280202292075169162200264906642327957069300
| null |
{"enantiomorph_pair_index": "None", "index": 3873, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184033-8328-39", "hash": "11518909297179546869517781886420982416371113449043510703912080231677508695333931322331615107268116009923141044279229108621253077512681115552858165561723020", "id": "MD_1151890929717954686951778"}
|
PO_7416809207853221439304992
|
7416809207853221439304992897813796754896887820412139941520754005135273180009323669019119617613301229224114999979177896301633487481118895624710138311256146
| 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_1270657072020247438585462
|
12706570720202474385854625435448491894631317820754405283242031484992281176216997554881861886511787667102930035332501954714382865915964842170120366562366555
|
259742263732860238132307939903592061529015181687236560920097150741735601162262817290232255217573679460717359613524589018452388210568655983691821268585889
|
[
[
2.3815498802569315,
0,
-0.4903682778771397
],
[
-0.09030948504941455,
3.2105370266000484,
-0.1181678388573991
],
[
0,
0,
5.6772093029566815
]
] |
[
[
0.91620383,
1.01797779,
1.18994013
],
[
0.09352599,
2.07769971,
3.21176329
],
[
1.16119737,
1.72793517,
2.37078908
],
[
1.98435367,
0.66625899,
0.35050722
],
[
0.33898056,
2.78450839,
4.39417379
],
[
1.65215193,
3.13778366,
4.7422212
]
] |
[
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_3874"
] | null |
data/MD/0774/MD_3370664195946471149060774.json
| null |
11317349452809703124834132506113584905522153076297946404919719944085587509404444120499249293447588253207751845726921487188255157383765063192300279960646826
| null |
{"enantiomorph_pair_index": "None", "index": 3874, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-28222-3619-7", "hash": "3370664195946471149060774607699983361900111449134081428728876796377479075529465007959490363564416398940600061402051844019958803230082647491230913862099752", "id": "MD_3370664195946471149060774"}
|
PO_1284687621633884102497151
|
12846876216338841024971518663584210903013664062392666815166788102867513581294899710772926419973407727795834125244145219614686463982143940386734655189946847
| 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_1123627190516953267236285
|
11236271905169532672362851424617011762747389185260187038945690987775224493341292687722853168545984571778891571987387407568121237503049506644642678137346850
|
3818484624815282391505878515668592448223847258453657157071980242378037671816241410554454104171935059839014479620180769818516243871054057974578496511734901
|
[
[
2.970774067325814,
0,
-0.5847705697197965
],
[
-1.3022320547594899,
3.3174519317169784,
-0.7317750022405564
],
[
0,
0,
4.38933
]
] |
[
[
0.09611081,
2.7065268,
2.96001983
],
[
2.31286833,
0.84507427,
0.87992916
],
[
1.44293909,
0.7250064,
-0.27422631
],
[
1.49540563,
2.88930497,
0.42787153
],
[
-0.61320394,
2.18042809,
1.8877622
],
[
0.95797609,
1.99796104,
-0.55392751
]
] |
[
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_3875"
] | null |
data/MD/5390/MD_9689683664624813112325390.json
| null |
1610285493934416881331283309514963031048290645078270388722760044804101445300016014343086295467833836635551458205058919967184161435310376114972996117812505
| null |
{"enantiomorph_pair_index": "None", "index": 3875, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184035-5891-28", "hash": "9689683664624813112325390091682791659745254662202463357958918542239503910281250735973561465516416412679472197896265587434079652185779702782575479332154350", "id": "MD_9689683664624813112325390"}
|
PO_1349360669340054682167348
|
1349360669340054682167348631880804095078112103897496689398711502070993286907492161218671863250733311714633568839722712986739178862243703757634339551901553
| 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_1215322793309381602178914
|
12153227933093816021789144320573159429320590619918230592457848376727888295898178550790941441410513941658056749638044472983144232741835232089796937258968561
|
4326276220138365062689598668372878868957521575110321966025923257082645239115312916898545243286907395815816499336772782624187363055611136905588015988214799
|
[
[
2.425722951035328,
0,
-0.4656367306393057
],
[
-1.39355856628361,
5.869640119974695,
-0.7072573418299727
],
[
0,
0,
6.55248
]
] |
[
[
0.12943007,
5.4262296,
5.4617844
],
[
1.27684844,
1.90226191,
4.87181219
],
[
0.2017456,
3.95162187,
5.82996548
],
[
-0.45355902,
2.68682589,
2.41350142
],
[
1.79504772,
0.01008897,
1.05689361
],
[
1.29282914,
3.39417774,
4.95409929
],
[
0.65083786,
0.69908148,
1.6471406
],
[
-0.3131503,
4.01302981,
3.14036637
],
[
0.73739583,
1.95073093,
2.07237969
],
[
0.47893204,
4.36059849,
0.74313702
],
[
1.04458349,
4.29197729,
3.65614449
],
[
-0.59748212,
4.01257556,
1.6814893
],
[
-1.23750322,
5.66276823,
4.88353013
],
[
0.07717434,
1.22628199,
5.15468148
]
] |
[
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_3876"
] | null |
data/MD/7653/MD_1228602246423547699747653.json
| null |
4852465546867215443669973623761883006268683362652487472172125150539835212564431600965952106336681572372205257407528243980387350089264768373093967652857474
| null |
{"enantiomorph_pair_index": "None", "index": 3876, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-141018-4458-2", "hash": "1228602246423547699747653474477713636214282237985492617123178719431144448059063533693944366696364192315109615344838056791737396342783046875222474802585825", "id": "MD_1228602246423547699747653"}
|
PO_1104317216181145261194943
|
11043172161811452611949439919775608819968283772252919193086162772140789842729195533886742434786160806869956033047331585627545281166929259442407482379200062
| 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_5567509181732491787427477
|
556750918173249178742747765703523015020208418322957397946372003636020964301422893451515845857718185073607430167263243148586424590677453390194778964493943
|
9673193988065758838342999838010681674706138856830685254378601637678035825233214197677599132094808025205348768953437217696446390622269193424542323259344458
|
[
[
2.3680435837288742,
0,
0.5389504110403012
],
[
-0.3535870540019298,
5.118323338512793,
1.5794182772709353
],
[
0,
0,
5.43508
]
] |
[
[
0.76421383,
1.94352569,
3.49294729
],
[
0.26659002,
0.28796731,
0.24376229
],
[
1.32299174,
2.34391749,
6.48878375
],
[
1.82192369,
3.99884816,
4.29415389
],
[
1.55289841,
4.89511106,
5.49974213
],
[
1.39615698,
0.95792856,
0.75414838
],
[
0.14117028,
3.03112661,
6.20967281
],
[
1.94750239,
1.25294006,
3.76845479
],
[
0.69254705,
3.32952507,
3.78319123
],
[
0.18212666,
4.50391448,
6.05353998
]
] |
[
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_3877"
] | null |
data/MD/5164/MD_2198445609219523775095164.json
| null |
1971503004376671828855957033443203227248761621573186212648740569463481850152339818711446535284815737482995683204057915404783777686057749279916821323060082
| null |
{"enantiomorph_pair_index": "None", "index": 3877, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92124-4005-5", "hash": "219844560921952377509516428084053728645441591111388847136163438333894519598756585328071135902695520168366129331939689622645939898318265327966807217567045", "id": "MD_2198445609219523775095164"}
|
PO_1305532465952545924214411
|
13055324659525459242144111055396945676529382431649383472476738862994155126576536543996338314126840085695883847632929233252340811057099498136376404056792207
| 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_8219462234649457963323268
|
8219462234649457963323268665959837158477347079495985303490923659362867705950436504939039596219172750896184949768368289270668723683161116096807555252043850
|
10945717671463987245421008732424553932620469575572641073906378570483647215354112813494405678513501699139379374569036049608256209784576126847150358756232965
|
[
[
2.477749981088594,
0,
0.0003061298277170603
],
[
1.2367916626871958,
3.239419393123107,
0.7215814561409747
],
[
0,
0,
8.329958701262823
]
] |
[
[
2.10521086,
0.13886824,
5.31404529
],
[
0.86216912,
1.80833195,
3.9550746
],
[
2.09537982,
1.41221624,
0.49766493
],
[
0.86648989,
0.42379928,
4.5588197
],
[
2.09478663,
2.98498658,
2.58204046
],
[
2.09599511,
2.19305473,
7.73611623
],
[
2.10241139,
2.64962874,
4.12020969
],
[
0.85550338,
2.1426631,
2.41558161
],
[
0.85518089,
1.13151867,
1.25480188
],
[
3.33672958,
2.6141455,
7.13800259
]
] |
[
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_3878"
] | null |
data/MD/7421/MD_1233206422433329037057421.json
| null |
3515429181374616848872565926443430460132564491049944365035101309054017338090123539681874172318102127541832455888449116604808127576129526121346592067458130
| null |
{"enantiomorph_pair_index": "None", "index": 3878, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176685-9184-42", "hash": "12332064224333290370574219765018974264573918104119976367526548957408573351066984745255634860563703567174215461150536111462390903587132021452222373919171227", "id": "MD_1233206422433329037057421"}
|
PO_1058069706928333587434645
|
1058069706928333587434645280681053319017470632433883633283081789038484388066242501369202136174631888942622665605338324654892859699310724187865442951851792
| 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_8032590888963657071802801
|
8032590888963657071802801394341759152848147001875579079019308460724186458967755231840370594663825363515136629943809018793908773864928424337595603719032147
|
7327461723440571864526867803700704261069182725693628426420087559250744532376017968782232087983557565534971504002544889383146100917846217621337072793246828
|
[
[
2.438118417356091,
0,
-0.35271919844123795
],
[
-0.9382759053902544,
5.167203204847221,
-2.4425402446783937
],
[
0,
0,
6.57553
]
] |
[
[
2.12511394,
1.14873231,
3.06685212
],
[
-0.31031886,
2.26324038,
4.46901104
],
[
-0.40023443,
3.64427284,
3.79600576
],
[
1.1101448,
3.79521635,
-0.92684889
],
[
0.00007645,
4.17018819,
0.00127627
],
[
2.13252327,
0.58147044,
-0.13970504
],
[
1.7859756,
1.93406349,
1.72516323
],
[
0.30346624,
4.08171756,
1.49747636
],
[
0.86574784,
1.32210572,
-0.32589677
],
[
0.4572429,
1.55604413,
1.14305188
],
[
0.97998712,
2.3200762,
5.17616498
],
[
0.97185543,
0.27543906,
3.29164839
],
[
1.67461443,
3.50367933,
1.96329725
],
[
0.9565494,
4.31108925,
4.18868017
]
] |
[
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_3879"
] | null |
data/MD/7674/MD_5389665236902936760097674.json
| null |
1197905231296047497046637811525761625911814100102436584634742119038960359921497230836901040579316421628861650328096670835930963481504771709670314496974550
| null |
{"enantiomorph_pair_index": "None", "index": 3879, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-126155-7469-14", "hash": "5389665236902936760097674808077584035447016536514686937085619934603772721905210341806013308024961216032552268131940368964836245933140406133673139052883483", "id": "MD_5389665236902936760097674"}
|
PO_9729175891942217896308676
|
9729175891942217896308676210361194586322304555446720126717962448346431261429401667340406458322726236717351951191546167507704637350912125308182229317227514
| 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_1710785224844635094600081
|
1710785224844635094600081194211520032371893988872192356850147047826886562655435423554844457632469935304499113643950004132793315393050231238287879397351360
|
9133043828198449405453715931154124231093169604692082445765720955095562818498701034738004116344033306747854997698088101950936657021649835203665858718535541
|
[
[
2.493915748425156,
0,
-0.1307337575264724
],
[
-0.941903639668117,
5.6971181165062355,
-0.7716811674884783
],
[
0,
0,
6.47702
]
] |
[
[
-0.58890359,
4.73533582,
3.9605892
],
[
1.52416619,
2.4777415,
1.53640724
],
[
0.54314386,
4.91920074,
1.77338095
],
[
0.30718363,
1.21709449,
3.54807345
],
[
0.27523723,
3.33370222,
1.25250262
],
[
1.53931526,
2.02443213,
3.02054656
],
[
-0.64566862,
5.35076381,
2.59441953
],
[
1.66229956,
0.99676841,
5.68517572
],
[
0.04617711,
3.72986785,
-0.2157606
],
[
0.29902142,
2.92854802,
4.97971699
],
[
1.63562229,
1.18215947,
0.73600933
],
[
0.81600743,
5.65903231,
0.49933501
],
[
1.59470063,
3.22119872,
4.03836451
],
[
0.37733412,
1.50112192,
5.07586716
],
[
1.15099885,
4.62811925,
-0.46250156
],
[
0.77598203,
5.21301445,
4.65789728
]
] |
[
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_3880"
] | null |
data/MD/4843/MD_2187476546894409864634843.json
| null |
1325173600452466696095318947412561053081999869699979317594555517914174951215166583693183880527691214871584667344555174972762193361233738218170117589532110
| null |
{"enantiomorph_pair_index": "None", "index": 3880, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-102912-5323-14", "hash": "2187476546894409864634843798992284147199222589552296817257452499630965414359110032496853887540709704712140761593721975561090774283096410283941670135089619", "id": "MD_2187476546894409864634843"}
|
PO_1236436684860973048315702
|
12364366848609730483157024476387543798616649022634804178849401304943674681377443411213759942152123716026362384470319870271862227027812051115021133096426515
| 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_1155553692623020085789023
|
11555536926230200857890232055602916920534701132924410644420608830244510199708275833372196915987746359074710782971171677960318704353117556681009320430305717
|
3615929054743878773418985263215030190020447470870135247724537112212369321923353304220334126288760388040111102177932894901550377408354605198441174831019019
|
[
[
2.519911168529963,
0,
0.006671515416767051
],
[
-0.0024113947416778796,
3.6984172420451356,
1.1342904601193111
],
[
0,
0,
6.591461333081258
]
] |
[
[
0.03442821,
2.26932999,
5.76748954
],
[
0.03606137,
0.87329772,
3.92325214
],
[
1.29263709,
1.62707584,
6.41706478
],
[
0.02245613,
3.06785127,
3.25796517
],
[
0.03402723,
2.16371821,
4.31881407
],
[
1.28633696,
2.42303548,
1.17683843
],
[
1.29247352,
0.14258116,
5.96184234
],
[
0.02699914,
0.71901429,
2.53723741
],
[
0.033461,
3.67179252,
6.19771284
],
[
0.02337603,
2.17134709,
1.99271683
]
] |
[
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_3881"
] | null |
data/MD/6482/MD_1200762111508261668386482.json
| null |
642125247127349903808291810487955142525257733553371755678514778917763320745062379359614863975645318066181227133221273249101498866862726098811798554300822
| null |
{"enantiomorph_pair_index": "None", "index": 3881, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-92150-2826-4", "hash": "12007621115082616683864820321553748994379563684726568283307975951894709856099877163971521204674000032810280037005180593699268915486138430461483863910349829", "id": "MD_1200762111508261668386482"}
|
PO_1288154207809076767737089
|
12881542078090767677370890366857769494399607522216189528171902808797558661917976163599153054777117041271659972232703253822635731586643723063774505903733520
| 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_3919347305577473517040515
|
3919347305577473517040515644647735542268991198170577081831708413036980271536336911692270980451466203218064777958562942185267903649186460704951473144338100
|
11802249173402637737505921321150649735945090304637543816536945739405703007802213374686796222663482362571999146212239767940720828552036963218845920386494300
|
[
[
2.395325055906243,
0,
-0.4187357150372448
],
[
-0.07477482560897902,
4.1899489332076545,
-0.3502799101678368
],
[
0,
0,
5.69495
]
] |
[
[
0.40735879,
3.53158129,
3.80532177
],
[
0.45739152,
0.73588584,
4.03090816
],
[
1.64240873,
1.43660683,
3.77109386
],
[
0.02705587,
1.80616585,
1.15823624
],
[
0.05179797,
0.41191237,
1.28292982
],
[
1.18733098,
3.90114032,
0.77372843
],
[
1.21207308,
2.50688684,
0.89842201
],
[
1.61766663,
2.83086031,
3.64640035
]
] |
[
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_3882"
] | null |
data/MD/0074/MD_4106807655047537482010074.json
| null |
8238179629417150484987951817336968285215525947172352799097318358669311779636914827897827883407662117473685343710399971776872123914514583945794551324451089
| null |
{"enantiomorph_pair_index": "None", "index": 3882, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-170920-9068-9", "hash": "4106807655047537482010074872145671071924585231034304171295936885387094497901734409647510589592779367580140425149728521365582878549840453563168285913724427", "id": "MD_4106807655047537482010074"}
|
PO_8446950226471568754335843
|
8446950226471568754335843246367351797597025760662735311367234287890540063012579674767827118676909047141406982179184370164098214110185367077285757604940518
| 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_1115554880001006155280572
|
11155548800010061552805727043339095634698996977036371857673794076278923719863823525405354770531328413473158460840993452290205302504217797540255686246931703
|
3729783042563263357014953150562276497843205038502523222523336009294483080667891876211301226696040918664839265396926115890379931801781548091243176220880209
|
[
[
2.4640993494794774,
0,
-0.3858095000059191
],
[
-1.2438282706974653,
5.6960448826869055,
-2.1603438203356053
],
[
0,
0,
6.763940000000001
]
] |
[
[
0.97493828,
3.52189992,
4.02159961
],
[
0.4082997,
1.04287405,
2.55829277
],
[
-0.26521904,
2.10603758,
-0.75459115
],
[
0.14054985,
5.1629059,
-1.09641599
],
[
-0.60988474,
4.25937996,
0.94315716
],
[
-0.29238863,
2.77171355,
0.59596793
],
[
1.12161321,
0.05363065,
6.50588665
],
[
2.04743335,
0.25387335,
4.27838517
],
[
0.70331691,
3.36801478,
2.57513624
],
[
2.26600747,
0.58779771,
5.7365009
],
[
0.73623826,
1.01573046,
4.00296413
],
[
0.89855998,
2.27219428,
4.87917096
],
[
-0.17477901,
4.28049884,
4.5395778
],
[
0.24828493,
2.25379549,
1.8578229
],
[
0.72726296,
4.5154231,
1.64538343
],
[
-0.94045892,
5.31531025,
-0.11802886
]
] |
[
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_3883"
] | null |
data/MD/3788/MD_4455316278010758950523788.json
| null |
12436928403351888001885851227689395772974743916237835467412683125441694580203562757514997755929431974372231802150856704596157263131629314960374482483268771
| null |
{"enantiomorph_pair_index": "None", "index": 3883, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-107758-6639-9", "hash": "4455316278010758950523788413353093784264940790190352455165286539663130845711757672092361569802509562450583904379277729552559763077325054725850963260609042", "id": "MD_4455316278010758950523788"}
|
PO_7581553580057348469881350
|
75815535800573484698813500807059887845081424008922309258387976916332699506246854302651557096668612262771109313563731578385868044079810323610614761358135
| 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_7666852887715676151216360
|
7666852887715676151216360588096255237880959572721824731937431428609792981741919194348129188325780601539704516501622190436493569315568404257745627082684703
|
3244886446747750581964385551875115228690828608039283414656150681820922030843092503330850225045835718131441704449684513805170188856748026694641586498392528
|
[
[
2.426037023977936,
0,
-0.4266655026930113
],
[
-0.028667573042004978,
6.234735966350076,
-0.15426348970725567
],
[
0,
0,
7.103397115330162
]
] |
[
[
0.62413505,
3.64740596,
2.47638381
],
[
2.12139012,
4.81274775,
3.81338757
],
[
0.10248368,
5.06618889,
6.54226916
],
[
0.32219736,
5.82391101,
0.70508463
],
[
0.8959609,
3.91235181,
3.96409524
],
[
0.55279189,
5.08305261,
2.03733756
],
[
1.77547174,
1.51673899,
1.88202849
],
[
0.23466645,
2.44818829,
0.27423219
],
[
2.31430732,
5.72529077,
4.91188641
],
[
1.98545132,
0.74338316,
3.10138081
],
[
1.56673551,
0.50610837,
0.67545679
],
[
1.38460998,
1.62134596,
6.80582234
],
[
1.11953339,
3.15110121,
5.24339339
],
[
1.90163758,
5.58349628,
2.586973
],
[
2.24493744,
0.93517012,
4.58010089
],
[
1.13094898,
1.62069162,
5.33833171
],
[
0.50837557,
2.39908693,
1.78406115
],
[
0.05543872,
3.56598666,
6.31503025
]
] |
[
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_3884"
] | null |
data/MD/9935/MD_1187334083918450990439935.json
| null |
6426295274079334550589697145123642239383370448006656404733689900066617684873656604955003659696609994285366563137474310742365622551281673589627495833462891
| null |
{"enantiomorph_pair_index": "None", "index": 3884, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-27835-9918-71", "hash": "11873340839184509904399355531260481874719965253480398001688034565982607796932221120204274511977247548939356358118140715380714494134937918387238784768465926", "id": "MD_1187334083918450990439935"}
|
PO_3435941440033735703510161
|
3435941440033735703510161951087721353536992520064947456661816427108767497540170992366603190509466553457166603563737455930674882016560903945746386002540399
| 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_8278130945055148048476833
|
8278130945055148048476833556435757811846411830708658667710803204583441207840060779310666407358170851024565637045526163005676606228506301566863602892524376
|
8072678989869362517492361007562389134516978298669988373143198352378986338076526879488044335300735739538301346995508755025630463127145421439494865758702899
|
[
[
2.580303897336997,
0,
-0.608835891671561
],
[
-1.4131469948944153,
4.332854206152001,
-0.4640231466767539
],
[
0,
0,
4.67693
]
] |
[
[
1.62112682,
1.28274556,
4.05814453
],
[
-0.45755894,
2.25654687,
0.82134662
],
[
-0.02120135,
4.22707693,
-0.74887647
],
[
1.2672834,
0.01530368,
2.1412592
],
[
-0.09083401,
3.51681467,
2.74777717
],
[
-0.22536519,
3.64625297,
0.49394687
],
[
1.31508518,
1.41983975,
2.54817699
],
[
-0.1442104,
2.1102159,
2.33112196
]
] |
[
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_3885"
] | null |
data/MD/4480/MD_1129296388426995876544480.json
| null |
3145940351297185335940494998627390652168252494005161029986327496845410482340126230728014408846005941626950652336139447012094048526678249062992422734989686
| null |
{"enantiomorph_pair_index": "None", "index": 3885, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13671-2117-17", "hash": "11292963884269958765444803495836358995663220192924695865597721330916038480031197425611100837369107808613709510964522958397248317847304859372758799032587421", "id": "MD_1129296388426995876544480"}
|
PO_1006672527458146259578568
|
10066725274581462595785687070278066262137956291987324739266631047790508484377429638556799902755926989985727292159560357512371020880641755812788603430826930
| 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_1210610961565663002715111
|
12106109615656630027151117688827665491963433224810748331420764028166939258934166718008099848086015774143431987243921079807244189310511162598633788617055368
|
8481427950050120333917513372287527197902255664153069839161028391132826605607432831699324288678277921795426223896860932092752233405629717280090715710483790
|
[
[
2.569424779303588,
0,
0.3686766213102069
],
[
1.1128480047754157,
4.627519199696279,
0.539167066636105
],
[
0,
0,
5.826636551040381
]
] |
[
[
2.59443616,
3.76363633,
3.81622452
],
[
1.52638244,
0.64751067,
3.08478068
],
[
1.26694254,
1.60837459,
4.25955875
],
[
2.41450429,
1.40390085,
5.29631353
],
[
2.15623818,
2.36534163,
0.64408992
],
[
0.42801465,
0.85829491,
2.03170195
],
[
0.68428213,
2.15083946,
1.32759183
],
[
0.81685209,
3.25322934,
2.30126502
],
[
3.49101303,
4.60663271,
6.38919238
],
[
2.20069182,
3.87318179,
6.28443429
],
[
1.3038449,
3.02720298,
3.70931095
],
[
1.40977374,
4.37649063,
1.60241384
]
] |
[
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_3886"
] | null |
data/MD/7246/MD_2966110022904035044937246.json
| null |
10124356133635178531316992896879470648693874878876779785414432593975491546020524053449936860238393429219811652417314270443567533935581943807175926147650921
| null |
{"enantiomorph_pair_index": "None", "index": 3886, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106851-9046-62", "hash": "2966110022904035044937246230729558801027040272398376715881699133252492910319060703445133213721188340151956253800547226513925513195922851562739566206819672", "id": "MD_2966110022904035044937246"}
|
PO_5700139766905607908602113
|
570013976690560790860211330800197737017068255754104897586081486388764438450618454734619239863708814943809612943017987083702591819809856921499310205579168
| 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_3810226642662201289961132
|
3810226642662201289961132967675922350033568113320535253794964596902481573117269303594569274158604471136213761587008124855111672095293767291778146759012335
|
6906676289631076192795552642317076392728982755881905486045046104582630848307612629531097779743050966226302832895070055945204482226774701598879935052627980
|
[
[
3.2829181261071025,
0,
0.6516569328852633
],
[
1.2177713433261985,
4.157076619519266,
1.7770645624204204
],
[
0,
0,
5.085717703385756
]
] |
[
[
0.97255645,
1.97051347,
2.43419998
],
[
2.34996675,
1.3383842,
4.29696698
],
[
3.83505719,
3.10279863,
2.20345801
],
[
3.47891862,
1.73693021,
5.22966017
],
[
3.09381341,
0.92693667,
3.07468023
],
[
1.91897123,
3.53817288,
5.87278628
],
[
2.87761549,
2.45216314,
6.31372875
],
[
1.30650496,
2.40045688,
3.82988889
],
[
1.77293935,
3.76117244,
4.20788511
],
[
2.20181622,
1.28691872,
1.92027677
],
[
1.14618734,
0.56335917,
4.89563277
],
[
1.703719,
0.05688036,
1.17896511
]
] |
[
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_3887"
] | null |
data/MD/4996/MD_9841947438187238036024996.json
| null |
7976685097421582253305240215532088562702454894146386530657227467716726840102556407619861544639057712791237212869508768404578496397179205116752147058319480
| null |
{"enantiomorph_pair_index": "None", "index": 3887, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-76030-274-60", "hash": "9841947438187238036024996736806145302647684551039747498542449025547329825064846821548342723196042227779487462647660745570067059916547001714954264301145008", "id": "MD_9841947438187238036024996"}
|
PO_8089372932589625692455805
|
8089372932589625692455805271132352011984301571374523597823562664596995759100810965968780212565627287968503700893681758126180565469058085947260631707634546
| 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_9042096590360974993751764
|
9042096590360974993751764896504613924974417318604000470642412114954849511519142570838566866369530385666121255665208026895315243063810896544120657915667909
|
12412296500894097251937994215687936952345182427156503904379247181480095336145609771195750951405302304806308652763049074246724613595579017219580481684085662
|
[
[
3.307458995737516,
0,
-0.9111218508602356
],
[
0.07783794022401211,
3.4335645447980063,
-0.05580127030579879
],
[
0,
0,
6.31246580575139
]
] |
[
[
2.14227869,
0.182725,
0.84740826
],
[
2.47528486,
1.27325394,
-0.11771252
],
[
2.38136889,
2.11774848,
2.55237152
],
[
0.70987551,
2.73590756,
5.21783294
],
[
3.01986656,
1.85133151,
3.86021483
],
[
0.45773464,
1.82874446,
1.29543019
],
[
2.3522331,
0.99242884,
4.76050022
],
[
1.26024809,
3.31472118,
2.88144006
],
[
1.35530647,
2.46983882,
0.21104855
],
[
1.51732157,
0.97107963,
1.97159369
],
[
1.30234328,
0.15978893,
4.37168184
],
[
3.27874452,
2.75818329,
1.46863051
]
] |
[
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_3888"
] | null |
data/MD/9108/MD_9366398679237973462289108.json
| null |
10300932883582281564553423467213781230978125084165644875419722847105956640938889134866115917903931716627323369672956847776348569890797333142476534528841523
| null |
{"enantiomorph_pair_index": "None", "index": 3888, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142748-3187-59", "hash": "9366398679237973462289108237242737581201439249778525085047988455513752571547411672261522839868442248277803942114419336544049691155104607676958343008113179", "id": "MD_9366398679237973462289108"}
|
PO_1038376212142368961417206
|
10383762121423689614172064210993851748337912999097851554254999950165909862425624853534824608322131370930032173036324147961385405172707102236293128234521666
| 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_9769961778635224313622414
|
9769961778635224313622414447247522079102854191622642369248287559427463831770567871523112882790844098444459799469721906091488969937787768775781794321228528
|
12371794881069688297868643886063738741486686094562835264079436254923747148756945630261539204051270213712006194793369611078859152909759631941955040961545354
|
[
[
3.3557860405229207,
0,
-0.06152538282284755
],
[
0.21238009297135477,
3.743104817439794,
-0.16603873574709008
],
[
0,
0,
4.66391
]
] |
[
[
1.23355203,
3.03355083,
0.97249451
],
[
3.29880969,
2.35228104,
3.84113838
],
[
2.08182428,
3.02776429,
2.05166724
],
[
0.65983385,
1.86338432,
0.34701271
],
[
0.58456613,
0.46863145,
0.40651342
],
[
3.38009395,
3.71171334,
3.78013522
],
[
2.43061946,
0.45934742,
2.85242639
],
[
2.50625432,
1.85419462,
2.79389648
]
] |
[
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_3889"
] | null |
data/MD/8859/MD_1019733151616694420618859.json
| null |
5711675906526264808417090421147693803300210395855727698914900189217450390907648379909279762185896874792715905114678725622856354020895162703161141699338005
| null |
{"enantiomorph_pair_index": "None", "index": 3889, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-34649-5321-56", "hash": "10197331516166944206188599729740936475819410804054597434259158275086622234608840218044468467143928426766132261156004769297058668870855914907560485356421927", "id": "MD_1019733151616694420618859"}
|
PO_5537682724527130673733146
|
5537682724527130673733146129329345639835504069444565539402092479833483821865237663319850344599988394622802600674341795201322517405935805073565056326262966
| 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_1142846372351198514970057
|
11428463723511985149700570771128352565403606135043715849226140721260552484060777130927900592425707299980973141772651116312854814829088928728144006556764425
|
6965572587335656816458565764071167823999906932686087416164945981226906324008373808781004394864651116489630348263484331636137737791683313536389634113210339
|
[
[
2.424284262071984,
0,
-0.13766805283032757
],
[
-0.09637822433893828,
5.176190060425048,
-1.2456679821807297
],
[
0,
0,
5.47263
]
] |
[
[
2.0811124,
2.435047,
-0.21673517
],
[
1.02050369,
3.03897747,
2.20524378
],
[
0.87372525,
1.74690426,
-0.16085867
],
[
1.07178727,
0.34573223,
2.81456493
],
[
2.1018393,
3.86551517,
0.19546271
],
[
0.89495918,
0.34554977,
0.12198706
],
[
2.2800148,
1.03580284,
2.75860038
],
[
2.03513868,
4.91376447,
-0.85857843
],
[
2.25807077,
2.43140544,
2.47092239
],
[
0.94656767,
4.09618991,
1.15612856
]
] |
[
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_3890"
] | null |
data/MD/5065/MD_9808520529718760312335065.json
| null |
9581732780040194257083090077296940719661349315725769858048327279898466872220580047050964744369804479547203467502958841982748786642408225950296827429233279
| null |
{"enantiomorph_pair_index": "None", "index": 3890, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-141029-5572-42", "hash": "9808520529718760312335065778145497378930440616318615907153845813469591695945801803533015963440619714633765523680830420551185835024484593653974964257845096", "id": "MD_9808520529718760312335065"}
|
PO_4963378914150270601983272
|
4963378914150270601983272577614716498473832814076056246745974565551010091549068729147666774874057943473753715178572379131811134187681402157352999651645268
| 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_6229457332355413292361043
|
6229457332355413292361043618863621759370127094888969043289886394275407111698172761202498841028526332326297404733351963717578036734982256772448226595175574
|
6101810218132277002856626950952583042368923046383018068336300350203719605325155690005820130415923755824770254562900383114458315531003219359745172119125052
|
[
[
2.495360125683876,
0,
-0.08147882698560927
],
[
-0.38809129849938007,
2.4676461071448763,
-0.13061303924877374
],
[
0,
0,
8.423477094113096
]
] |
[
[
0.31323118,
1.64820924,
8.18961407
],
[
1.49167024,
1.7515683,
6.07314506
],
[
0.42929444,
0.52081122,
3.36911878
],
[
0.21908581,
1.79686584,
5.43815034
],
[
0.4692828,
0.46072821,
1.96698234
],
[
0.21053208,
1.78900861,
3.9750205
],
[
0.3116125,
1.66212795,
1.22902572
],
[
1.53487043,
1.6897661,
7.47440633
]
] |
[
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_3891"
] | null |
data/MD/5413/MD_8076127593171742452945413.json
| null |
2656748750272014368974367278719020206144303253610200727170930440965714880195625669125878264919438149765989511518895532066560739637908139427481472320528457
| null |
{"enantiomorph_pair_index": "None", "index": 3891, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-142783-5832-37", "hash": "8076127593171742452945413323514036162776533750596111643501861252764781581622919376531947804309832111921103288080524613381414613339056804168313459032485698", "id": "MD_8076127593171742452945413"}
|
PO_7446466169555914311218463
|
7446466169555914311218463922490805724736237381169220106523797488632064111679437779326029752852504058562974081932846366692156731350772445058736763477470745
| 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_1964498541159257534621414
|
1964498541159257534621414834098260632483638422542267609582236362860654403974396032995564953969893600910367646923267041263182317580435190710845574283847514
|
11549711099539264311183706372293020991204364372007828708738279218085761002323485114986769623095973325386251994851402007312422843910382959328260090143412693
|
[
[
4.0125539083154385,
0,
-0.5653803400919667
],
[
-1.5690577223970243,
3.7235053135106218,
-0.38680138177678325
],
[
0,
0,
4.90233
]
] |
[
[
1.62820881,
3.26496993,
3.15507599
],
[
0.53845572,
1.42382766,
3.70686949
],
[
2.56739736,
2.35660864,
0.13947559
],
[
1.58100011,
2.23213033,
4.06076058
],
[
1.97968243,
0.29228586,
1.47297811
],
[
-0.7101015,
3.56212565,
0.35709762
],
[
0.64302505,
3.14136106,
2.17318644
],
[
2.80746854,
1.48199972,
1.22286071
],
[
0.22730686,
0.34790561,
4.45941355
],
[
-0.09239073,
1.94147696,
2.52203117
]
] |
[
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_3892"
] | null |
data/MD/5795/MD_7047985362087500951215795.json
| null |
4197042934422045686975931516929287298146069569598819117848107778639592653150527644654388152583511831760835704116551387434433174646134497332089793958531481
| null |
{"enantiomorph_pair_index": "None", "index": 3892, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-189742-1338-45", "hash": "7047985362087500951215795876016247719886129058779954924155860524952840473336943683710679117964858873090276398064824089693650091663014528712381586360135992", "id": "MD_7047985362087500951215795"}
|
PO_1245622149790386387414572
|
12456221497903863874145728857761743879349122125531416575561526042498655273161694176602051620301672641344679796497775563896562018527218394338534601751516023
| 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_7991318397201595615195660
|
7991318397201595615195660326892100510918401868048343831452794202025133158726074686495659677188987837836348940976198980372112215552496509800883327302164323
|
6619204497318752357648779008175949271586611777380733829878461868957595449314583611094971054881940358982180142451411910924973725820143183439336789955749523
|
[
[
2.3979613610036803,
0,
-0.4623637615918653
],
[
-0.517588036571532,
5.210342898432516,
-2.6790254830351805
],
[
0,
0,
6.438457958502729
]
] |
[
[
2.09166844,
1.94579198,
-1.16104017
],
[
1.45696034,
0.50884605,
1.98971505
],
[
-0.04954079,
2.29033836,
0.62957807
],
[
0.57672,
3.70929334,
3.88177459
],
[
0.48746848,
2.29442561,
3.42668983
],
[
0.76164262,
1.88838932,
4.83099618
],
[
-0.34084898,
5.18272897,
-0.88415787
],
[
1.5470117,
1.91400665,
2.47170282
],
[
1.85709906,
4.25366871,
-2.36936973
],
[
1.27828836,
2.3375252,
1.07399262
]
] |
[
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_3893"
] | null |
data/MD/8085/MD_8995694556184156903238085.json
| null |
13076525231126514670268270148696327344384603041591547540245244815614372669481308582306717028795712517942019255064188763819922887334027792458124904792326166
| null |
{"enantiomorph_pair_index": "None", "index": 3893, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72728-4135-39", "hash": "8995694556184156903238085808785306540001173506965798165045952818806743755127686532962994108707203212171722460560108535120875459919075591078838369301887744", "id": "MD_8995694556184156903238085"}
|
PO_6320329402175059047161122
|
6320329402175059047161122101075782175589260525579982504203489761496931490827980177509329904281477760776719086707435529119521584238095335352045919450596805
| 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_1258573410917909693308263
|
12585734109179096933082633915791588623310571671960797707655086628575831841308575760205964486293594832786855778414741343688347070347860735854506523538367832
|
207910415419618117833682737123648503784990763566610943584065115955949393652625859610526496444959024677899000776594919227081048764062834959229977333141454
|
[
[
2.4346474724934573,
0,
-0.3325195440590223
],
[
-0.8031714615517839,
4.223518021416393,
-0.8473688762987012
],
[
0,
0,
7.757698035131222
]
] |
[
[
0.96128949,
3.26298296,
4.17672358
],
[
0.60070087,
2.32928071,
0.32716814
],
[
0.89749668,
4.1576104,
5.34102217
],
[
1.04777672,
1.75831302,
4.38603709
],
[
-0.53634432,
3.14845918,
0.82182554
],
[
0.72219929,
1.29817087,
1.42290216
],
[
-0.33976888,
3.19360859,
2.30684157
],
[
1.40754495,
1.47937085,
5.869708
],
[
2.11013121,
1.13343884,
3.54338143
],
[
-0.13758423,
3.76712893,
6.34431074
],
[
0.53195914,
0.04058176,
0.81099686
],
[
1.00938547,
3.79726069,
2.78845269
],
[
0.2321066,
2.17359165,
6.61129296
],
[
2.05612429,
1.64560113,
2.10856317
]
] |
[
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_3894"
] | null |
data/MD/9803/MD_7137580693635414108069803.json
| null |
4863434092932260991917134290475833417074466573377311168607018769414445832749164032516357015874191987716977555505325190723670936238263860639543473419429518
| null |
{"enantiomorph_pair_index": 1329, "index": 3894, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-193942-6433-32", "hash": "7137580693635414108069803497815104038080376055060522868551086187273972880103891848308759655198837582676925514867820436204092977412530555270558453029373983", "id": "MD_7137580693635414108069803"}
|
PO_4519181376087821802809741
|
4519181376087821802809741726651662541001144269775849474976999159598956368189046641588549975254155459332431151689682049705799679237993878262910439683983929
| 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_1133296547903454396305604
|
11332965479034543963056044744585928272934268085345967280257981430369294137784202099707911356023592326513856471371768422845360541970789899607499504545592974
|
3161446312954246126449951517184317433818565860690436394967372941590005990550652961670332927696253471444657173473711956657833434274524286622965648357858404
|
[
[
2.458939918187147,
0,
-0.0006343073277967542
],
[
1.229612783873493,
6.261818872081738,
0.10264788295850025
],
[
0,
0,
8.46792
]
] |
[
[
0.68387242,
1.88151708,
1.0198754
],
[
1.92753916,
4.02741962,
1.07236055
],
[
2.47164714,
4.75970665,
3.79335184
],
[
0.69849076,
3.35360708,
1.0689781
],
[
0.66545983,
1.28242827,
5.21682956
],
[
1.8945208,
5.75424779,
6.69207317
],
[
1.92767558,
5.43613869,
0.93625337
],
[
3.12467266,
3.66170917,
6.81305077
],
[
3.1253572,
5.07459542,
6.67864077
],
[
1.89122684,
1.61111452,
3.15643173
],
[
3.1545204,
6.09961716,
0.79197698
],
[
1.24138996,
4.75981573,
3.79730974
],
[
0.67033871,
0.96396462,
6.66564949
],
[
0.66422059,
1.67255687,
2.48447111
],
[
1.89907504,
1.5529793,
7.31353817
],
[
1.91432787,
1.2887085,
0.37554543
],
[
1.89705789,
3.00521476,
6.97496461
],
[
1.89425909,
1.41477175,
4.55443326
]
] |
[
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_3895"
] | null |
data/MD/8034/MD_1250636294512678990548034.json
| null |
5426183604129468976160680602345625937782187118541887792212011705743940005034006082348754107065647132761798518454228250595749995997101519265683327895975725
| null |
{"enantiomorph_pair_index": "None", "index": 3895, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-79926-8191-30", "hash": "12506362945126789905480344726720781433646506734762925752726331776230208393577011466437181702795209333310306907943843676047380979485465158179171278917795080", "id": "MD_1250636294512678990548034"}
|
PO_1212979976267030547677026
|
12129799762670305476770267954926237101899717634014886884385904881929911809941558753298594603877554999132517287575153106438704883877469574925566202606090299
| 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_7300320823071177460555954
|
7300320823071177460555954048319016450329130466801505526563480884566081202426855053217689035620362936951111849362589848520358707485828152486957836254090392
|
8897576728568148662966438042043748172763049311819382829477790648397427816344889791365230136638346678662305826869783720609224330647701932874711122607631831
|
[
[
3.440883411229971,
0,
0.6864085465103126
],
[
0.13287996320803824,
4.403109955195625,
0.691055321906294
],
[
0,
0,
4.80802
]
] |
[
[
1.41890774,
1.91121536,
3.71058883
],
[
0.99411035,
2.46389372,
2.48689411
],
[
2.26889416,
0.71921199,
3.70211081
],
[
1.46202626,
1.86986206,
1.29923882
],
[
0.20226368,
3.53144882,
5.37808045
],
[
2.69791097,
0.17125478,
4.92740095
],
[
2.67268018,
0.16940543,
2.48629628
],
[
0.1857662,
3.51260197,
2.04763389
],
[
2.23921405,
0.77642195,
1.30421686
],
[
1.0165937,
2.46703279,
4.92605607
]
] |
[
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_3896"
] | null |
data/MD/7006/MD_3108290058050131719457006.json
| null |
11745042063417910086046900370185074503859271958282008297122524788265003761349672520685512985080842265868680163770577170584637954204672313567785614563401773
| null |
{"enantiomorph_pair_index": "None", "index": 3896, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13891-6939-30", "hash": "3108290058050131719457006168466358733220269329974728147508914249444861062767436379569628201387428224051257983733277347493040867460305672692347000536159559", "id": "MD_3108290058050131719457006"}
|
PO_4780996714046137422360796
|
4780996714046137422360796833249387864991276473022797988496764036856405608193746931848217218540329058464378216153990226701492460157140128463025367895075487
| 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_1308081532478095983392234
|
13080815324780959833922341158409102713156944020339499486109917989266257169751146837798922445467367548514268561856715270917051614241434233709257204830576699
|
9051460500395375618110779997972557830926600158697092288269482296386387102410576185146006305260240005761955586860968901631708670116246892086751023366060752
|
[
[
2.4418311534394426,
0,
-0.31953973241617534
],
[
-0.6971076965938983,
5.6686003285584645,
-2.700409473422877
],
[
0,
0,
6.528337920648146
]
] |
[
[
-0.13073033,
4.05455731,
-0.11461878
],
[
0.82824754,
2.55743847,
3.32556941
],
[
0.71637769,
1.07640695,
3.41597689
],
[
-0.321128,
2.89406048,
4.31774803
],
[
1.83019318,
0.478779,
2.63915139
],
[
-0.09285089,
2.52847033,
0.16946558
],
[
-0.3956241,
4.28555198,
-1.64772121
],
[
1.14628985,
3.06806667,
1.99975969
],
[
2.21058158,
1.79813847,
5.08214716
],
[
0.30852883,
5.20151123,
2.6787485
],
[
1.18409098,
4.70153513,
0.32362202
],
[
1.2425523,
2.1524062,
0.82860768
],
[
1.37762042,
4.5203102,
1.85837291
],
[
0.70215418,
5.09610004,
-2.28793707
],
[
1.49144733,
0.70808289,
1.19566745
],
[
0.93565689,
0.97271702,
4.9263941
]
] |
[
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_3897"
] | null |
data/MD/2118/MD_5166753514867556113702118.json
| null |
1110065909626985358665488141859599237584704349510263322178953403297260674558997264836117258531721319858837079636213529072813560530200773080903210461689480
| null |
{"enantiomorph_pair_index": "None", "index": 3897, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-76014-6220-38", "hash": "516675351486755611370211815178442225596024884905301767901355285531845975550014980525970914957552339031164185885379079940769730732958484586816606480485181", "id": "MD_5166753514867556113702118"}
|
PO_1145506793818449500721873
|
11455067938184495007218730893803954818857929570843704200722044169420931672761428837887445268680810205230812456305126201295338451561822081872053363662204060
| 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_4963252513539638343761008
|
4963252513539638343761008816691458621811909262283103483502986314716553501172350983977337853508264934604622555785840441144705655692949163442552556300953911
|
7095356948977582386616194636926859432081087205664253230361814198494045253151035579708274617273675797680986986094407538855990182003732159412812638171395715
|
[
[
2.422514174484494,
0,
0.5088041974293357
],
[
-0.1352368446255858,
3.6310818235656317,
0.645101203554144
],
[
0,
0,
6.014919379235988
]
] |
[
[
0.17670683,
0.64067374,
3.92266393
],
[
0.09379958,
2.7890423,
4.31951626
],
[
1.9506676,
2.90258634,
1.51750374
],
[
0.35418969,
1.90902881,
3.0800028
],
[
1.1521407,
2.30462029,
5.31053445
],
[
1.71720305,
2.17761877,
2.60642218
],
[
1.20234249,
0.82333121,
5.06755866
],
[
0.89089943,
3.17610182,
6.55143571
]
] |
[
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_3898"
] | null |
data/MD/5727/MD_6379473341584037542305727.json
| null |
9192608980366844462251335823654618246596869446947578833944198676984998147530090009195199001387165437599167279896543677744041238942315387619365640538644430
| null |
{"enantiomorph_pair_index": "None", "index": 3898, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-106853-7201-18", "hash": "6379473341584037542305727509268937839198076298786804310612033619091727910587296147027327395172434302108279213854653279003191658532207656464758441872142505", "id": "MD_6379473341584037542305727"}
|
PO_1169592931763959511946601
|
11695929317639595119466015950460907340809886001332839840649806879653017675228189783491913298384848772512037604303198242395093615585234406574058727408483594
| 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_5724142257507922202529001
|
5724142257507922202529001279176198796860754598721126939106082919999073900657529128597246292656600193453967157124506215920950135598558992374273914909006449
|
9780734083657472141464436775692609047674705883587858480462305247855231636123058303682579250782216205902264298537751421795111006842541126404117872289680686
|
[
[
3.406006255941092,
0,
0.5202504633252577
],
[
0.9570497266211245,
4.059244917861172,
1.8590500123391978
],
[
0,
0,
5.33202
]
] |
[
[
0.89346166,
2.5604994,
2.41070982
],
[
2.14309956,
1.31445811,
5.00015521
],
[
1.81324012,
3.49570478,
1.8951898
],
[
2.56358226,
3.37803453,
6.06386081
],
[
2.37501629,
0.43898891,
3.97207443
],
[
3.72086601,
3.07496692,
4.11427713
],
[
3.12071142,
0.32432279,
2.80514381
],
[
2.77358293,
2.51396486,
5.02135785
],
[
0.62193029,
1.26683343,
1.76187919
],
[
1.20273559,
0.74977846,
0.58177016
]
] |
[
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_3899"
] | null |
data/MD/0797/MD_3341714988536067577630797.json
| null |
4253398524538143173819636620846028251026184222639718652240750098977629588171973821594958850850610920096139684105052091808549007872326234241119421338928879
| null |
{"enantiomorph_pair_index": "None", "index": 3899, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-184070-3159-8", "hash": "3341714988536067577630797480745193833567145544086589006417462599695033916891687861271854570385878231753270874918079506016976536994555996077321201125978702", "id": "MD_3341714988536067577630797"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.