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_3165470631019224565544293 | 3165470631019224565544293826786508415743194844325391317346451357008861791538494402484279922682151094133253549529168835321013892259355719089319502553787280 | 2025-04-16T20:11:48 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,931.364818 | [
[
0.5335524336002132,
-0.9198525233049056,
0.30477831042928927
],
[
0.15727091288600978,
1.3877157870806556,
-0.9053214073670246
],
[
-2.7443911338522273,
2.3595326629005418,
-1.3211858658165037
],
[
0.8968850965905547,
1.4753092315695882,
-0.3571177872104... | [
[
102.30817267259057,
-9.050705396764755,
-4.557313311292468
],
[
-9.050705396764755,
72.94582254724635,
-2.1039986583347488
],
[
-4.557313311292468,
-2.1039986583347488,
99.90527476112483
]
] | true | null | null | null | null | null | 4.408493 | 1.712149 | null | CO_5197541640513969159979090 | 5197541640513969159979090582985086567006653639492143126348221863855000349420173634914567043746233594304879236343762712034822086392798360141998981086845054 | 10770866263331855194510846621418529817600238739622356038729938309510871325904888263193573667374060111820975092552885098232461392434465908724345386868449186 | [
[
9.90122247339605,
0.37328966375861156,
0.0562897112016954
],
[
0.3734382899983626,
9.984720694888162,
-0.14749668032889238
],
[
0.056834674080782396,
-0.1466049228903864,
9.935049805563379
]
] | [
[
-5.289849638088084,
-5.056552020392538,
1.7460749363771246
],
[
5.093963226621061,
3.4734913346159084,
3.455429283119769
],
[
3.8383974876109654,
4.324262610406575,
-0.9203085391621671
],
[
3.3269963951429378,
-1.4141231841012578,
-0.5466423555961863
]... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_liquid_91"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0527/MD_1809236082806626190860527.json | null | {"energy-sigma": 0.216, "virial-sigma": 2.7081692805353086, "hash": "1809236082806626190860527988432849657513182116355775242411320269595261119864052199655052749474734693890431555280931327235177877691952222491901810131515845", "id": "MD_1809236082806626190860527"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9698585744536771989548315 | 9698585744536771989548315882829127451560815742925558574295623711531122431460698426611964361504617261136132975391310409426882384083521026833477230770919336 | 2025-04-16T15:44:32 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,685.788281 | [
[
2.727053399346872,
-0.20472323267466272,
3.7563766451993192
],
[
-0.29999271209689765,
0.9249044881484646,
-0.7264665795394358
],
[
-0.02102289976072278,
-0.3119748342203837,
-0.8729203381225187
],
[
-0.20151269346139383,
-0.28459024856601856,
-0.1126959... | [
[
-35.96460067783467,
-25.476674867277694,
17.25595479639277
],
[
-25.476674867277698,
-13.561249146556849,
8.942867084261946
],
[
17.255954796392768,
8.942867084261946,
-69.7459661989481
]
] | true | null | null | null | null | null | 4.723954 | 0.683508 | null | CO_9488783397120534868122492 | 9488783397120534868122492827038141978213004733185654878154624528706268400383637475117947227887057506785906401037277071984438393836146783661433534164294671 | 8693238923031524236917605310142072375948696902166719362063511211603019996580525624227888716107630749443862119019377723322974557202081722848221941273484295 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.46409335274144
]
] | [
[
15.635246498477338,
0.4266979263107471,
0.037734093682354086
],
[
16.28992422728071,
2.7150009461910325,
2.7150188651614395
],
[
2.7150009461910325,
16.289956807226904,
2.7150302681426077
],
[
2.6251780345330715,
2.68132957179912,
34.45227171926481
],
... | [
true,
true,
true
] | H31Si432 | H31Si432 | A432B31 | [
"H",
"Si"
] | [
0.06695464362850972,
0.9330453563714903
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 463 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_76"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1529/MD_8386934158595389389041529.json | null | {"energy-sigma": 0.463, "virial-sigma": 1.309194688850951, "hash": "8386934158595389389041529130589762319541398720320126443860022132680484015780182115898915159874766509610573234978746122910377494427767222465194198595646018", "id": "MD_8386934158595389389041529"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9822306512662103453180102 | 9822306512662103453180102641458161512553618154808856902777167375519650903440072862571903987982893508335707732592209348438246656437749070331329830681869683 | 2025-04-16T18:43:13 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,675.714543 | [
[
1.154731478947989,
-0.16479242438957098,
0.4637518092583011
],
[
0.24294785546930422,
0.718344972054152,
-0.621216326374918
],
[
-0.23894104493838544,
0.12096484888126278,
-0.22639842185510706
],
[
0.35161253649897856,
0.04697846507814966,
0.169485977151... | [
[
-22.954188197036327,
26.844585534842857,
-0.8692210971671847
],
[
26.844585534842857,
-45.07291145601876,
-9.21543143792782
],
[
-0.8692210971671845,
-9.21543143792782,
-53.680732029907375
]
] | true | null | null | null | null | null | 4.525156 | 0.642089 | null | CO_1555640299269174036159024 | 1555640299269174036159024680965452103215801102169795900776651893661795049426548413114984455780781736144173361384243646409164421179789621757585899497017326 | 8123087027942224111525625025247702132564583760093783831429738357888088964359852873493335739626659082494036105254188138953072474682135015390261574144658446 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.63639239819053
]
] | [
[
15.958928263918704,
0.2302913496751164,
0.10384206250541113
],
[
0.000035837940813840004,
2.7150009461910325,
2.714969995242148
],
[
2.7150661060834214,
16.2899730972,
2.715046558115705
],
[
3.208473101224512,
2.0004412762823542,
34.26866254549434
],
... | [
true,
true,
true
] | H30Si432 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 462 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_77"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5369/MD_5691046907511728704755369.json | null | {"energy-sigma": 0.462, "virial-sigma": 0.9798662853718529, "hash": "5691046907511728704755369197873825912601403030170760023550447304784249483094214508785562205482038702071775639739131516616185698616615663692346903391243144", "id": "MD_5691046907511728704755369"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_3234824297127213300293496 | 323482429712721330029349699169676137876858818227823667491545978886901095134548600228701035650688534466600533833923372901936654061504236796086871530569527 | 2025-04-16T16:56:02 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,350.020162 | [
[
0.07245657613762502,
-1.3208130555450823,
0.6030049302817772
],
[
-1.0725818357534056,
3.8720630148583184,
0.1670861074456751
],
[
1.2325392965884383,
1.1868121884696046,
1.0734824939470535
],
[
0.1000548206440945,
-1.9559004951221994,
-0.227120131118472... | [
[
82.37479592225968,
3.1191222390860416,
-14.045908237199088
],
[
3.1191222390860416,
86.26679800819889,
0.36672360080278366
],
[
-14.04590823719909,
0.36672360080278366,
78.79825499830135
]
] | true | null | null | null | null | null | 4.021346 | 1.267465 | null | CO_4590009828627533288603062 | 4590009828627533288603062608392970148538122377735103654864099479148676244912494770361563608813126154406818729430704489472861082779470098996774827628317898 | 8499155196957862044579979657519250253735636211504035570901739188450501987817933054687700937414311265875734240675271784059663656888285025045983902308291548 | [
[
16.254729908999998,
0,
0
],
[
0,
16.254729908999998,
0
],
[
0,
0,
16.254729908999998
]
] | [
[
-0.005282787220424999,
-2.9077436145013733,
-0.329223299576886
],
[
-0.045204403876929,
0.05750923441804199,
0.015572031252821998
],
[
1.231880960883474,
1.4058715898294099,
1.2436493853375898
],
[
2.689751431691775,
2.9077436145013733,
0.019944553598342... | [
true,
true,
true
] | H8Si217 | H8Si217 | A217B8 | [
"H",
"Si"
] | [
0.035555555555555556,
0.9644444444444444
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 225 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_diamondInterstitial_46"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4436/MD_1270372941796650757024436.json | null | {"energy-sigma": 0.225, "virial-sigma": 2.514663601490438, "hash": "12703729417966507570244366296418717437761606534491911537804361683150726573312013309288712580605585632309483209190221701942430857720963809809287434533072960", "id": "MD_1270372941796650757024436"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_3659456076116502545659120 | 3659456076116502545659120262499825678981866467133285102956048365048164254099439187813017045840283387649354502688993946984910787417146657736542182836957327 | 2025-04-16T19:57:31 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,666.373894 | [
[
-0.09966761218288021,
-0.12341845468828011,
-0.438071095099598
],
[
-0.4444443509671811,
-0.03450371917532319,
-1.286690374178205
],
[
0.7809187335621919,
-0.34579772470693176,
-0.34528093253758196
],
[
0.3500179369794228,
1.1965620769541383,
0.553503439... | [
[
-23.79683217199348,
31.734685856078467,
60.851301951231136
],
[
31.734685856078475,
18.81162585406444,
11.785496144231567
],
[
60.85130195123113,
11.785496144231567,
-81.69548675706865
]
] | true | null | null | null | null | null | 8.401978 | 0.693636 | null | CO_4762381268218743137389783 | 4762381268218743137389783736472937357340743851052123424975566174054961282904292499537445352894575257893797111903226029823379083732462345108717897277481648 | 6384588509440129405459365523679649762436225954897855082620785322100191167210764826193297540328215613277171618207624880818882083547783442366019457964074492 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.33022235382865
]
] | [
[
1.580964695045596,
0.804032347145049,
33.21280350423967
],
[
16.28992422728071,
2.7150823960565185,
2.7149781402286965
],
[
2.715033526137227,
16.289940517253807,
2.7150709930753503
],
[
3.4148181904467445,
3.9145294051764514,
33.591121839449045
],
[... | [
true,
true,
true
] | H30Si432 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 462 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_66"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2137/MD_1334412812731277552512137.json | null | {"energy-sigma": 0.462, "virial-sigma": 1.3562474980898296, "hash": "13344128127312775525121377546810855211287542093031135000799027768694697564072889224400077942516329883779412250529616548501480791455405841047748331762038331", "id": "MD_1334412812731277552512137"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_3359080106780203222393597 | 3359080106780203222393597233196284895997703209245808799142720954703950411176673734721301635254645848809201943871557387282017164272550555282587448421289062 | 2025-04-17T17:35:57 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,661.438052 | [
[
0.12291837470351132,
0.6192422317101084,
-0.02888842515611979
],
[
-0.6229281682970726,
-0.21047685216009007,
-0.26225608509202025
],
[
-0.30525936423468897,
0.1788707686805738,
-1.4170405288096042
],
[
0.009494577726242825,
-0.01404517703237291,
0.41564... | [
[
-6.171656999539018,
14.756482335410054,
7.971022936734319
],
[
14.756482335410052,
-31.0432665426404,
-13.352304244234281
],
[
7.971022936734318,
-13.352304244234281,
-19.389429211085798
]
] | true | null | null | null | null | null | 9.914129 | 0.736605 | null | CO_2964093627389783024618627 | 2964093627389783024618627401051239329841518455628402181458002160317309824183965117553806972319414074630209373775390644287736676891265911018087008168991979 | 8129856923529360478170538961942980688059849872582267270747227193612286641173443532777015028911750390050898564481932427237710026576194581758241238835161199 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.51003107687555
]
] | [
[
15.519555109541026,
0.41214935133763775,
34.050326407075254
],
[
16.289956807226904,
2.7149846562179354,
2.714979769226006
],
[
2.715033526137227,
16.28992422728071,
2.715028639145298
],
[
2.008798032481218,
3.1664938405530276,
34.40301898560542
],
[... | [
true,
true,
true
] | H30Si432 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 462 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_72"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6425/MD_1002391010625878752486425.json | null | {"energy-sigma": 0.462, "virial-sigma": 0.42059945219383366, "hash": "10023910106258787524864256604299957118085375789930022863367530238519180960921163714679313035605397639213120876452970039117896519979943789070243166235633161", "id": "MD_1002391010625878752486425"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_3417760743344103076879647 | 3417760743344103076879647626936152234505801576377611105773118517063749156812214097937724110969170079821435464310780360449916422327891902670394236111088989 | 2025-04-16T15:18:37 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,061.260373 | [
[
-0.14552276134665718,
-0.27190955712704823,
0.4386120556589572
],
[
0.05903823458230422,
0.08624258575372702,
-0.37003296345464753
],
[
-1.130162253619186,
-0.39771219777870165,
-0.24513766587047436
],
[
-0.3709482769486202,
-0.16985621631760264,
0.86184... | [
[
-93.24354313549813,
64.39924963866298,
-43.82566213233544
],
[
64.39924963866298,
-60.75089430153288,
44.44885405078187
],
[
-43.825662132335445,
44.44885405078187,
-14.354049618256209
]
] | true | null | null | null | null | null | 3.271015 | 1.187495 | null | CO_1174615490194413614447174 | 11746154901944136144471740296943350021716038691187153896953422907333434804370680908487124700819306552717067603267351032511203368346089475192290606975342465 | 1783488888501064837533099393774030000250010395673022947241571777618225075520679631988093238576257286005270300559625035762706228435556350640583243856174612 | [
[
16.832150883868675,
-0.5149059347909566,
0.248417313909875
],
[
0.08892497745384001,
16.504088452841522,
-0.270042251608877
],
[
0.08257559932882151,
-0.04134674614567751,
16.17986596402261
]
] | [
[
12.715214107606679,
14.870374935237294,
14.820400108419344
],
[
1.571103933573046,
1.402207107077196,
1.2798510538192132
],
[
3.013320543763754,
2.7898005393557748,
-0.06096750348161001
],
[
4.259828099408136,
4.045020384931382,
1.4040799209962993
],
... | [
true,
true,
true
] | H3Si215 | H3Si215 | A215B3 | [
"H",
"Si"
] | [
0.013761467889908258,
0.9862385321100917
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 218 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_diamondVacancy_51"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8148/MD_2738176722850702696828148.json | null | {"energy-sigma": 0.218, "virial-sigma": 0.42559559934520447, "hash": "2738176722850702696828148863762607091353340069757179994546799036827769183850608372489208598922968826515375474552388924360216171621883708197893879944144407", "id": "MD_2738176722850702696828148"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_3555281855101853817262702 | 3555281855101853817262702826550480809722355050296383111095317117031369080116829968640520117056748416408315202998349870346037686854306760149176110787562378 | 2025-04-16T16:56:16 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,460.017496 | [
[
0.11433885336070918,
-0.14398061237563237,
-0.05478999726182355
],
[
-0.16467055399739597,
-0.020054621497155017,
0.10066802926294982
],
[
0.6418502179007024,
-0.24679602880196985,
0.2556611999458404
],
[
0.06732979212924975,
-0.05160722598601225,
-0.027... | [
[
59.61875541265215,
0.052428047105761884,
-7.218938793793368
],
[
0.05242804710576189,
52.770845875299564,
2.4278218736668196
],
[
-7.2189387937933684,
2.4278218736668196,
35.663170812019416
]
] | true | null | null | null | null | null | 2.160221 | 0.374703 | null | CO_7942979006360678273692743 | 7942979006360678273692743048683413852599400098268172059346614728615411202633029290908793928878542404845582463611448414873260642377106307638361233038869584 | 554755780468157160741932131540886444357040871603598305087600101058985278028366515477485164244284383868993061143970118211685009561626706142606617472916097 | [
[
16.472860167371245,
0.039040795719057005,
-0.0009719016655799001
],
[
0.0391066873574014,
16.406869691569327,
0.18813710038284814
],
[
-0.000988374575166,
0.187955898377401,
16.254314075892456
]
] | [
[
32.35094287206293,
-1.1438722524949498,
26.062501885862932
],
[
30.845732405923997,
10.010882020554563,
25.256510423761355
],
[
35.8494412897583,
-2.3869789596275246,
22.57048555808969
],
[
36.488326615145596,
-1.2365867295183965,
13.811483716313258
],... | [
true,
true,
true
] | H24Si216 | HSi9 | A9B | [
"H",
"Si"
] | [
0.1,
0.9
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 240 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_amorphous_25"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1395/MD_7602475346746687209131395.json | null | {"energy-sigma": 0.24, "virial-sigma": 1.539726603932551, "hash": "7602475346746687209131395506858898762611599963190612299535596285926025664649944401756375971642329884253923287562075772724602378960686730769630228093403402", "id": "MD_7602475346746687209131395"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4165943894130544933158083 | 4165943894130544933158083535067546558762718965439640729212389042079562579446554814825265171593029080374443694553347884485758728815869059387703864719842990 | 2025-04-16T18:47:00 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,669.645287 | [
[
0.010371324640413323,
0.08657451545055812,
0.29548067937056977
],
[
-0.06284192779293128,
-0.18299533583515537,
-0.7159121922002278
],
[
0.6924806809755905,
-0.15189678854583627,
-0.8615100298222335
],
[
0.6241491862136109,
-0.4971764355307582,
0.9593387... | [
[
-84.27327432777996,
-11.423467864624815,
9.903138685582837
],
[
-11.423467864624815,
-39.62935395977932,
-30.129396492947947
],
[
9.903138685582837,
-30.129396492947947,
-50.271658213073174
]
] | true | null | null | null | null | null | 4.600436 | 0.643009 | null | CO_8966444035573284115525663 | 8966444035573284115525663765204199359162915246359540507301151525156646680439398100520911707157093255531609441608641646875299038083253016914395749892295252 | 7631583914791892034908459310947904164582463055364284962811366980658669310560514681174959118602639063441255526151660131269150295618207844229029651923677877 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.474567805442945
]
] | [
[
0.5356973942987318,
15.673185845820717,
0.00435105181426212
],
[
16.2899730972,
2.7150009461910325,
2.71501560716682
],
[
2.71501723616413,
16.2899730972,
2.7150481871130148
],
[
2.69354705162202,
3.0443190423240276,
34.451359480771366
],
[
1.504... | [
true,
true,
true
] | H30Si432 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 462 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_78"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3653/MD_2868745240709858178663653.json | null | {"energy-sigma": 0.462, "virial-sigma": 2.638597087162359, "hash": "286874524070985817866365362408085801510543098153063427813079345880413747932170622991772248472839459593444185595474132561365293617542921943507646563436573", "id": "MD_2868745240709858178663653"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4403355703159247385068483 | 4403355703159247385068483436930462020775169528111514677832855550757318703416888846395196920366410164834081195064864068779981560132545164303939408820361974 | 2025-04-16T17:52:48 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,932.550933 | [
[
-1.9161846312418718,
0.05399835393374996,
-4.397265269710286
],
[
-1.1212052940153863,
-1.456917343882973,
0.5640411147075931
],
[
0.11868093602537524,
-1.6549271634561973,
-0.7362637763618601
],
[
1.188032949275611,
2.5766329394758656,
0.577631206098299... | [
[
83.40909700474161,
-8.72659777288777,
-4.562715105023751
],
[
-8.726597772887771,
74.91207546543336,
7.193388652158598
],
[
-4.562715105023751,
7.193388652158598,
92.39047938195489
]
] | true | null | null | null | null | null | 4.796939 | 1.844919 | null | CO_1147845393154478068476448 | 11478453931544780684764484336644047363685781810467312910809136695424331116082276622975705809607371718598295851762616333813562017505149605116344981225588063 | 3009282352428771043077339251561603376685954566530890378182068337335828830452203418878381808931980819685682697509350352350086560687913354851494722989230061 | [
[
9.90122247339605,
0.37328966375861156,
0.0562897112016954
],
[
0.3734382899983626,
9.984720694888162,
-0.14749668032889238
],
[
0.056834674080782396,
-0.1466049228903864,
9.935049805563379
]
] | [
[
-4.944190583140783,
-3.7722964629025078,
1.7763827991871486
],
[
6.028679593464691,
3.686547049298967,
3.2477538383156968
],
[
3.720917362662185,
4.337503226685192,
-2.300229852971925
],
[
3.4496724934334138,
-1.3048244382299707,
-2.1801507505106987
],... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_liquid_85"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2960/MD_3436440261983797233452960.json | null | {"energy-sigma": 0.216, "virial-sigma": 2.6502200377847114, "hash": "3436440261983797233452960480820213886476038477382787381897567945227950314668544695094836180838996358166715471187280515770368043619641194790741315200258049", "id": "MD_3436440261983797233452960"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4414393846580021603084882 | 4414393846580021603084882709999194252076578082764527551547124823125600610026089267850095826912086086934482773960588438107072078898166350330060121424957885 | 2025-04-16T18:09:42 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,431.102656 | [
[
-0.7454945586822557,
0.4830764939550661,
-1.8483169638796473
],
[
0.05546902617687466,
0.15001036857244363,
-0.10456145404925006
],
[
0.03566045945885781,
-0.15047291041953828,
-0.08544631443607717
],
[
-0.16608697591826554,
-0.07279519070828853,
-0.3727... | [
[
59.02646569050048,
-5.8057494981490905,
0.10497182680937159
],
[
-5.80574949814909,
44.709923464883886,
2.1599972055005305
],
[
0.1049718268093716,
2.1599972055005305,
44.843156937372704
]
] | true | null | null | null | null | null | 3.629376 | 0.426008 | null | CO_6597750853202259156935082 | 6597750853202259156935082570434747543475664810174610283139709063216919962892988560219295496989656081155758691984191091823948518564137538317712401874081474 | 11410894320389042293189360907608820442073869553780771077742759450264631211098559131028633185250786650867686018120797070103031834420125031606933967492029150 | [
[
16.427374779450407,
0.06191527086591551,
-0.026201872388202502
],
[
0.0619809808907135,
16.478907866398234,
0.19520805616865852
],
[
-0.026448284981195003,
0.19497807108186552,
16.246294378613317
]
] | [
[
32.188205137606715,
-1.0749174406580833,
26.090229413320078
],
[
30.840914715909065,
10.167100222164569,
25.311133576050732
],
[
35.876045573843626,
-2.3759118643843053,
22.607149628106832
],
[
36.507832677520824,
-1.1843361312010927,
13.833405840524556
... | [
true,
true,
true
] | H22Si216 | H11Si108 | A108B11 | [
"H",
"Si"
] | [
0.09243697478991597,
0.907563025210084
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 238 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_amorphous_24"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6394/MD_1271176931240759002766394.json | null | {"energy-sigma": 0.23800000000000002, "virial-sigma": 1.5721998351230968, "hash": "12711769312407590027663944931521038669197288394009168385240149252804246946545118287802307544980622477704263040556160402988346093923314980696638546370523845", "id": "MD_1271176931240759002766394"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4801190811786923530424060 | 4801190811786923530424060280913604089347477233258595008336347814400487101718788514025495217066356553672532087986425871740798502841363549150115593981534233 | 2025-04-16T21:57:13 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,675.299624 | [
[
0.26881111810573777,
-0.27905414459067573,
0.42654534417043827
],
[
0.08401755120967087,
0.25372412919764087,
-0.7613333387859639
],
[
-0.12620270463946845,
0.4077945301811303,
-0.2622494002181878
],
[
-1.1097705602145596,
1.2502966354820408,
0.627931282... | [
[
-34.96699561997456,
19.08280244682041,
-2.6375966523687713
],
[
19.082802446820413,
4.2871412254374945,
-10.634119836534412
],
[
-2.637596652368771,
-10.634119836534412,
-13.832729110200669
]
] | true | null | null | null | null | null | 8.172799 | 0.732157 | null | CO_2315950620260509245243168 | 2315950620260509245243168900797403722570678441405045513349087953835406121567458258151662934958009021481278176492698687010981843689692973228212956113626314 | 5272197157391262948891922474812897931071766398647657360880184506111665293660890633504412818960669343074040196419098066931918931615616659424446416209665055 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.36667931362019
]
] | [
[
0.5421775455967979,
1.1029109995486164,
33.37608930757408
],
[
16.2899730972,
2.715033526137227,
2.7150188651614395
],
[
2.7150009461910325,
0.00006353089507908,
2.715087283048448
],
[
3.3590901924812235,
2.2402948401655274,
0.2779786169198597
],
[
... | [
true,
true,
true
] | H31Si432 | H31Si432 | A432B31 | [
"H",
"Si"
] | [
0.06695464362850972,
0.9330453563714903
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 463 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_interface_75"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0483/MD_4915965498949775631670483.json | null | {"energy-sigma": 0.463, "virial-sigma": 0.3654490176544809, "hash": "4915965498949775631670483908684830588140226804537435035041156418212818739552804020466911829998810283171120135142763972968905933429377718436584864910920878", "id": "MD_4915965498949775631670483"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4834255583413437998927807 | 483425558341343799892780765477822338880373091733216610523129496109511686718339526346668618493330635636134930083349590673088803734153748015426044132164290 | 2025-04-16T18:14:48 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,953.378424 | [
[
0.7052099663051116,
-0.0929637121711261,
-0.015396292878110727
],
[
-0.7087856024738415,
-0.24328209916092347,
0.6812986868277344
],
[
-0.6949805666783704,
-0.9249715939973205,
1.829599317148969
],
[
0.2111121722846987,
0.23327304326011902,
0.24219117917... | [
[
0.2551763870117965,
-4.096252528347261,
0.07325637904644876
],
[
-4.09625252834726,
21.23824522521627,
0.10744268926812486
],
[
0.07325637904644876,
0.10744268926812486,
12.000615827459079
]
] | true | null | null | null | null | null | 3.121445 | 1.426523 | null | CO_1109297109285043020400071 | 11092971092850430204000712449490240658078017467532849188689044154079494327751600423056477445000521275940990503613940345131303847240488883755174012867239740 | 1745994585565237141717297083233482379706094587887909264704769717210004420812226786282163392479991134402472443631065337432022260414132726010056772493670177 | [
[
10.996615566200001,
0,
0
],
[
0,
10.996615566200001,
0
],
[
0,
0,
10.996615566200001
]
] | [
[
-0.24037501966156583,
-2.770696261444186,
-4.6332920094315755
],
[
0.0904141731852964,
4.631070693087204,
1.4232479662710014
],
[
-0.7965728383843957,
-4.922074130815554,
-4.026608728644322
],
[
4.796448794587286,
4.059829504269812,
0.48887653822655347
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_liquid_96"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2373/MD_1087751902029510728392373.json | null | {"energy-sigma": 0.216, "virial-sigma": 0.28514367244024197, "hash": "10877519020295107283923730258711138770396005907416015578464555432070144356239875920071299467218345966207273180549006701851845608446728714086986121739873396", "id": "MD_1087751902029510728392373"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_4876304387523576949207065 | 4876304387523576949207065958807814441517604488668014398546277242823577777356883588416458787591908069356921310669459914146065383128659517343127610070913712 | 2025-04-16T16:52:33 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,374.640457 | [
[
0.0530632429288121,
-0.10148692630741697,
0.015066420065535728
],
[
0.054751173571489314,
0.1181124646390905,
0.033813891617927465
],
[
-0.05332395300827512,
0.050854920569336916,
-0.11873647190029045
],
[
0.030563757382728273,
-0.021047582371796204,
-0.... | [
[
50.2457578550711,
2.6436664459663417,
-11.190314134295885
],
[
2.6436664459663417,
42.87407303161549,
3.384054004654024
],
[
-11.190314134295885,
3.384054004654024,
35.12414673796073
]
] | true | null | null | null | null | null | 2.531477 | 0.31268 | null | CO_1120938172854255236945399 | 11209381728542552369453992649716178213604002392082778253195854413937926521051205844843393589579681421187496883597474516391736216804326219478922281025039707 | 7286259918171319734319959873539656628007369709287101171195389946159642521899315541745592471269686246145070093544079868557730569051026404036410684721741350 | [
[
16.33848228960137,
-0.0164528681184967,
0.0045584411172399
],
[
-0.0160444056527942,
16.486950226634914,
0.1667670554970167
],
[
0.004509425621355599,
0.16714284096546297,
16.271118659757715
]
] | [
[
33.621658203729346,
-0.15976110728528742,
24.37744351404131
],
[
32.0111119415126,
11.129174205613028,
23.6631717356668
],
[
37.09210072497558,
-1.4801487046658748,
20.92928180337422
],
[
37.706032881725335,
-0.2779701448595909,
12.158360741944989
],
... | [
true,
true,
true
] | H18Si216 | HSi12 | A12B | [
"H",
"Si"
] | [
0.07692307692307693,
0.9230769230769231
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 234 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_amorphous_10"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8366/MD_1285680531645147016478366.json | null | {"energy-sigma": 0.234, "virial-sigma": 1.3102087806366254, "hash": "12856805316451470164783661521700031007418557965701215463093362455668374764627589985049742537576018347834233888265499171572804111045294856657669400872310228", "id": "MD_1285680531645147016478366"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.