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_1000137476580844466763549 | 10001374765808444667635499996097348006849568556159669636515036343429736072628478134985694620202040213319920064294964878985687836366622205067539272006244128 | 2025-04-16T21:52:07 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.148962 | [
[
0,
0,
0
]
] | [
[
-1.817873651135876,
0,
0.489415747954397
],
[
0,
-0.7029398458753865,
0
],
[
0.489415747954397,
0,
-0.7214906769129422
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6037286143093883279836187 | 6037286143093883279836187289353558490508533680608431306030488219654925372593328075785939132956540821042817150137908728770151958883631316580316225438285223 | 6037286143093883279836187289353558490508533680608431306030488219654925372593328075785939132956540821042817150137908728770151958883631316580316225438285223 | [
[
3.304737345331676,
0,
0
],
[
0,
3.180500495732849,
0
],
[
1.590250242866424,
1.590250242866424,
1.590250242866424
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/171_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000178373254090336528562 | 10001783732540903365285620849120677730145692502399959815864908534213987990860181979102455797161623383238072140334233505202159611060377647188451864668911432 | 2025-04-16T16:05:10 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.757166 | [
[
6.496486833438054,
-4.252271514839799,
-6.378598176563435
],
[
-1.139068739606415,
0.1705114321567044,
1.599102689831914
],
[
0.6721721467461439,
0.5541908400224946,
-3.08957857019146
],
[
0.1639422732989777,
0.7019437562434501,
-1.845761334225421
],
... | [] | null | null | null | null | null | null | 10.048516 | 3.681415 | null | CO_8393942205161063570919036 | 8393942205161063570919036295606943908519099983093465453599446940732483988406518169625070040829979411172008359714716940099339224889648192337593495777477364 | 724347801157144188959331686041482795681083450639576280095977044735583588289073425345139892028303390831219851084560071112344748186449460475604553116700405 | [
[
15.5290817998129,
2.196143809679167,
1.793143908542459
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
-0.3230185649571639,
0.4242065627751835,
-0.7011146141697422
],
[
5.223855253607179,
1.024546049158805,
-0.06205082479419077
],
[
2.633412883463591,
2.011475215411243,
0.09469764731656005
],
[
3.881410119886753,
0.09373140724190604,
2.35944104229589
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8290_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000389097440888875202316 | 1000389097440888875202316900271862426709769817051713625150389237873263711809301287047038369001589752524721811047696281585594159185853330525605193963443718 | 2025-04-16T21:12:08 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.04561 | [
[
1.174822012378582,
-0.2122054332928004,
0.1298150968279381
],
[
-0.2188125990989543,
-0.2775335117477881,
-0.5762331239787083
],
[
-1.066609186680288,
0.1243758611168229,
-0.09074981370262569
],
[
0.972326512722553,
-2.014753458830031,
0.1786217880994674... | [] | null | null | null | null | null | null | 2.636957 | 1.561633 | null | CO_5002184529450979867797142 | 5002184529450979867797142664855036892858171497114481688345029926831342259840325349399656514951901963594209245002900127591826612042894102184503953836234471 | 12583689887070018519785090789987180669778891893266207530190695135381899002983718544687938436930198882377171026398544508413166181488344515623768780559697900 | [
[
13.49370914255528,
1.79916120900737,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.09066905700530176,
-0.04934704381266712,
0.0007184700555106637
],
[
2.345346391206905,
2.244748873434507,
0.05792704447557788
],
[
2.37569760355191,
0.001771330136857097,
1.615196054793795
],
[
0.08131053628224072,
2.28460430651383,
1.592911373072029
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3045_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000605664394387057586581 | 10006056643943870575865813308829839481082584245771189240725005940287759362382213886909825482824424997612298323781035410594171559190462599324240928653105451 | 2025-04-16T16:46:19 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -125.239287 | [
[
1.683590310630471,
3.710586079211279,
3.47125545435686
],
[
-1.149116956476148,
2.145940255625189,
-2.308521457110221
],
[
0.5235971967500576,
-1.997209270266462,
-3.241566902683912
],
[
1.324921968409381,
-4.015527145318912,
2.820442137965592
],
[
... | [] | null | null | null | null | null | null | 6.715298 | 4.698119 | null | CO_1202762987654376029070453 | 12027629876543760290704537338799333604191234559696574338037222491772248442428563048507909895949572096354094268990244973805190554987342267944799105140961202 | 5041262149265791782287762671858905461114952914678851079241930095883929921447186361357172591895364803494608240333093712195083434356827511257247742454957039 | [
[
13.49370914255528,
0.4497903047518427,
2.862447971159372
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.00964832074545165,
-0.2763351613502957,
-0.1792677738506442
],
[
2.296459517429791,
2.059404379114361,
0.2708765209285486
],
[
2.218952411441413,
0.1086103383914868,
1.914119227889293
],
[
0.00969807074929545,
2.349072431494787,
1.418391269588201
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4030_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000612192509675095105421 | 10006121925096750951054210078017986757403749770906591579855132031145853778863164682045246161673756149200980192490385437612296025043976086693348705146234107 | 2025-04-16T16:50:24 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -1,500.987656 | [
[
-0.5127307755653228,
0.3908586194897576,
0.2641639831417308
],
[
-0.7438122060879332,
-0.4251240436953465,
0.174389273844192
],
[
-0.09274006259899671,
-0.03945900221172188,
-0.04810847191598819
],
[
0.784757321545027,
-0.3323111102731232,
-0.26366775064... | [] | null | null | null | null | null | null | 1.899044 | 0.74518 | null | CO_5581824514746566274874210 | 5581824514746566274874210038983818754050334904491919979214994252477435943739314982207827548159626504409294937267197590109251019689262530006991742094466781 | 983182573545354915088714922180957518288521328376322278327334006999401097381844382114199014914872350979503834093021736951991755377739780637392073405624090 | [
[
39.08574840015562,
0.007129669550854815,
-0.08890940896934725
],
[
19.54453225785592,
20.34145308252787,
0.9235601548564006
],
[
-0.006272500884627974,
0.03859694268208935,
2.742988172529631
]
] | [
[
0.02131354164673383,
3.008650962455356,
0.8319878942813155
],
[
5.28263759814884,
3.1529780236064,
1.454314122363684
],
[
2.634106873517211,
3.068938757113331,
-0.1181114991255685
],
[
3.875251369410914,
0.7839465105695268,
1.113899946062495
],
[
... | [
true,
true,
true
] | W135 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 135 | 1 | 3 | [
1,
1,
1
] | [
"dislocation_quadrupole",
"dislocation_quadrupole/9638_dislocation_quadrupole"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000786882852756835487048 | 10007868828527568354870484613852932202139122231691563604925075897257025377154533228451287896526160742132414507479851552238251155818064172989782200072235981 | 2025-04-16T16:32:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -512.209413 | [
[
-0.8009955119924055,
1.684776347531295,
0.1551243981965009
],
[
0.1622617281359919,
0.2453006863892915,
-0.07634267095815989
],
[
-1.080411222441424,
0.2113514189515764,
-0.7104951838809004
],
[
-0.8858206180228905,
0.7361015374279617,
-0.093277441396557... | [] | null | null | null | null | null | null | 2.651481 | 1.35114 | null | CO_1413843031385572848578002 | 1413843031385572848578002635462339003688026437305847889716759164239414252048937403831112398148042599911580437916999331411280296784938476157685765923838470 | 867931498482764370088893217531814698440287131643432532466518799114299037437247914643598136031834509915297988511215519847671639731172783699237645970275286 | [
[
13.49371004255535,
2.698742208511086,
0
],
[
0,
8.995804695036744,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
2.321443179360087,
2.144646165700339,
0.004122000318475309
],
[
2.296131177404423,
0.02947500227730709,
1.586083122544462
],
[
0.04714600364260964,
2.505593193587944,
1.606674124135371
],
[
4.604250355735067,
-0.07201000556366,
0.005122000395737635
],
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9000_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001748171545592117657646 | 10017481715455921176576462978660211561233560425038504877427894731343731284716003506586867311619209869334900764761420244969427783521873839932613864696409118 | 2025-04-17T17:35:57 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.857465 | [
[
-2.624135594489867,
1.328194884163655,
0.8269072386777715
],
[
0.644171651943557,
0.694279874367196,
-1.686206008790134
],
[
4.750410872016912,
-1.817053194255267,
3.364989272070781
],
[
1.233973436714878,
0.7720488437078403,
1.950738903196777
],
[
... | [] | null | null | null | null | null | null | 6.098462 | 3.14389 | null | CO_1312199353086893312777041 | 13121993530868933127770418968960703551513262746890603322791968961902918889069509828478760891215522266816929034451362127242166812704345054552757268190807380 | 12218090462404291985225907036146758654490300082972217112404268885696721721253714295222685036535276092411541928620221099835661901685481986812188716894004045 | [
[
15.58119319383914,
0,
2.698741828511056
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.04497715347503925,
-0.007202760556501996,
0.7787498201680181
],
[
5.065604721380376,
0.830580824172602,
0.3224932249165751
],
[
2.361265802436875,
2.089620091448898,
0.385195639761109
],
[
3.767992491123844,
-0.003959330305907048,
2.474727661203202
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4973_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002287709550440762656683 | 10022877095504407626566834230131775090585279722975515422420859014223046683782180700820858485634630902624736284122058687527794171029821454247497002165591366 | 2025-04-16T16:09:44 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.058231 | [
[
-1.204117497386368,
0.6912748078689898,
-0.612850369664697
],
[
-3.889642705624595,
4.312743391603954,
1.759775319735766
],
[
-1.318961968493958,
-2.897512413128218,
1.871157653965689
],
[
-0.4133888802898817,
0.2216189470248467,
-0.6612132384101875
],... | [] | null | null | null | null | null | null | 6.068433 | 3.22072 | null | CO_1337512099867183736368120 | 13375120998671837363681202388511309769968140586489387132593375710206935571003529688233021887015436989429662881860609927099663063422071598577891397403915806 | 9811913862640489707513270516872513375208473055895804559168800489474934832598528123848123503361511162313724955737187455943794521225497613890467728732966898 | [
[
13.49370914255528,
0.4497903047518427,
1.272199098293054
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1811449139956764,
0.06086266470239071,
0.09875025762967404
],
[
2.475936931296633,
2.073084190171294,
-0.05863200453004469
],
[
2.384564004236949,
0.07297517563823142,
1.504762226261421
],
[
0.1327898202596497,
2.376875063642883,
1.698800761253289
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3927_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000862374807628565597559 | 10008623748076285655975597081438908867529242503706339037677836438267073312793999007481195656868613665426637322107959042515285648386865515452715426656337183 | 2025-04-16T16:30:10 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.086224 | [
[
0,
0,
0
]
] | [
[
1.078497079788166,
-0.8578917843414983,
0.3609563526709423
],
[
-0.8578917843414983,
-0.02835450382150216,
0.07115036024895127
],
[
0.3609563526709423,
0.07115036024895127,
-1.403803936297781
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1169323748842968649845985 | 11693237488429686498459858318632591647440754479820465328667810005580432190540195841933201177644161881341244322714724545260605919294648053655894884554779287 | 11693237488429686498459858318632591647440754479820465328667810005580432190540195841933201177644161881341244322714724545260605919294648053655894884554779287 | [
[
3.052521035844859,
0,
0
],
[
0.2287493676737069,
3.169841634909321,
0
],
[
1.590905922917083,
1.564450410873069,
1.679666459774928
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/747_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000918941872426264011753 | 1000918941872426264011753045271130645698786611499898119062721036744248565250224012672932632939840178923983280128336519330933010424355454408232410047911894 | 2025-04-16T20:58:52 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -132.785573 | [
[
-0.4058672126847266,
-0.250732398570399,
1.571116476736672
],
[
0.3785124992852923,
0.2101914798380227,
0.4811209843761035
],
[
0.3822433034301456,
0.3842626381552001,
-1.583016032326327
],
[
-0.1471081632104144,
0.7406348634183368,
-1.658694230644061
... | [] | null | null | null | null | null | null | 2.633859 | 1.385863 | null | CO_2768640673427834367256500 | 2768640673427834367256500855419463851922434226314980864889946330678157326097368653539586548427013762502118708895571497105691280563030600573993318775773949 | 5534484112586994431636674648690255614128624306120405753114307816689975128537222890276069893439670237988940528322871591333472095033534324243348785926572879 | [
[
15.63295833783864,
0,
0
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
0.005892660455280621,
0.0222923217223565,
-0.2413147886445406
],
[
5.19202060114756,
0.8260848238252304,
-0.03635318280873127
],
[
2.590618790157219,
1.739088684366027,
0.1202681092921932
],
[
3.906749301844517,
-0.1466221613283684,
2.39184791479972
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8353_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1000969183509697415569181 | 10009691835096974155691810947307346869017162274556048250641145257272772834873182874299936353734099484411713916587966472691935550968822746498735936296519349 | 2025-04-16T21:57:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.810544 | [
[
1.231820720226018,
-1.013853252652327,
-5.091356158297899
],
[
-1.058865400646015,
-0.3289001533776711,
0.115506555032947
],
[
3.193232253943078,
0.6804759928552238,
4.542462130181797
],
[
0.8236525635605088,
0.3324200198531373,
2.664848162145454
],
... | [] | null | null | null | null | null | null | 5.594081 | 3.402385 | null | CO_8259440085629077158285672 | 8259440085629077158285672654399624917196807403045340177912170614528600094049575956890674131551306442359464464273500749035612937477353333545450061991969035 | 1166502575783765043455527923711946871724523655266102588801714992575318932304486616498494498688012967892868988788642920253262288257392550511926972059878591 | [
[
15.5290817998129,
0.5490359524197916,
3.58628782708492
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
0.05005097386705439,
0.06748656521416861,
0.8000965018173124
],
[
5.232134094246823,
0.9433038228818423,
0.02514166194250289
],
[
2.55791139763017,
1.822337410798017,
0.02016889155829515
],
[
3.86007755823855,
-0.02356024182031893,
2.094380381816689
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8030_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001015393725761031072341 | 10010153937257610310723416412683782406859030434901391175722370989261865458856902769175575097007633027056354575978115457514082999311512429986594476414841177 | 2025-04-16T18:26:59 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.852845 | [
[
0.5271574901378265,
-0.8590533549933232,
-0.1714866059487662
],
[
-0.2753092269159056,
-2.596885877565103,
0.6700851801589637
],
[
-1.390199618193341,
3.905276569570821,
0.4364624257369794
],
[
-0.6068567222682749,
0.7797804584509227,
-0.0903419937382867... | [] | null | null | null | null | null | null | 4.62648 | 2.713612 | null | CO_1238837385215527781047494 | 12388373852155277810474949548330121807044255880246288274826435582978918839925731943712408389676109164423715601618822266597845490405952439894774289699518779 | 3890778291195648424303076892115463990662197140888781252089192499909390137618947399929423764696778189393727331057082471722587541352347721014774224168741557 | [
[
13.49370914255528,
0.4497903047518427,
1.590248872866318
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.04717041364449562,
0.3482062469032227,
0.04219543326011709
],
[
2.363323752595877,
2.374368553449224,
-0.02763997213552843
],
[
2.431299357847831,
-0.1290150899680052,
1.583678692358691
],
[
0.117754099097955,
2.487450302186183,
1.616560364899205
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3953_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001276408474064634030740 | 10012764084740646340307409569282245728912250033577299432073815775021774321036744251015883274989698480877440843436658375578780119168563728023317736581266877 | 2025-04-16T16:21:06 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.08555 | [
[
0,
0,
0
]
] | [
[
-2.079966088605958,
0.7064149954709071,
-0.5789656580721921
],
[
0.7064149954709071,
-1.752697172504551,
0.2295461623894272
],
[
-0.5789656580721921,
0.2295461623894272,
-1.155552092414616
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_9662033026407054901827947 | 9662033026407054901827947798272200830968072649627369006548239837517085695590979541898509374257692209320333813131452219347081245548413441610570820195039592 | 9662033026407054901827947798272200830968072649627369006548239837517085695590979541898509374257692209320333813131452219347081245548413441610570820195039592 | [
[
3.294409994533761,
0,
0
],
[
-0.1993770854043363,
3.260120651884487,
0
],
[
1.638992936632398,
1.577978121918252,
1.595261713253622
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/85_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001235148152243218935373 | 10012351481522432189353730280455992925114852939094555576989568264813868868170423096108085060854266518030969781423860232514835968104634239035602466262795195 | 2025-04-17T18:48:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.093834 | [
[
-1.276689579474312,
0.4555711772801178,
2.834693737140529
],
[
-1.795486138663913,
-2.422202157502969,
2.422469917734459
],
[
2.305762336805505,
1.545506429619334,
1.350635854143775
],
[
-1.16068024331978,
-0.1589889287255032,
1.534203981614304
],
[
... | [] | null | null | null | null | null | null | 5.021237 | 2.820506 | null | CO_4550777073781093856975141 | 4550777073781093856975141057556766763581406409697155237758197308947335171849522152339196748099525642598738486519447617228448978767898380787921685623580027 | 4769058385799451432365395505177897221498906197211724416178606794516694726694521820050744040226755814199190260944749553393284189262274416607619447282873598 | [
[
15.58119319383914,
2.203513480248565,
1.349370914255528
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.08427127651099439,
0.2187824369036389,
-0.7084636147375427
],
[
5.18828501085894,
1.515150937064078,
-0.6204166579348305
],
[
2.486395022104649,
1.998921474441312,
-0.7441134874919346
],
[
3.996440288774251,
0.330258885516568,
1.464522263152388
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6521_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001374532613007781676969 | 10013745326130077816769691634406645024348130828948109781518151754731993156690088170123269021753412656052396520629634087043311102697470611165752420533036878 | 2025-04-16T18:20:07 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.151482 | [
[
0,
0,
0
]
] | [
[
1.986866622294775,
0.07383417940174185,
0.03343383409135138
],
[
0.07383417940174185,
0.6768336821118621,
-0.3129882576204656
],
[
0.03343383409135138,
-0.3129882576204656,
1.399035101990646
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1849011425847105358284287 | 1849011425847105358284287385198403947400292693113270371528400687323773534258895275258858678161145944966043767262814792383560388237601158843520359102532646 | 1849011425847105358284287385198403947400292693113270371528400687323773534258895275258858678161145944966043767262814792383560388237601158843520359102532646 | [
[
3.079166517903551,
0,
0
],
[
-0.01458484112685867,
3.201510337356118,
0
],
[
1.528632698105709,
1.631588666060327,
1.565167560928478
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/22_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1001612082801492488722377 | 10016120828014924887223774046487934620626751267404936530929343094964037683652788356896695047266671015577784878015458669293816484241225467724714069640229092 | 2025-04-16T21:38:17 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.105715 | [
[
0,
0,
0
]
] | [
[
-0.6066440368856495,
-0.02183905508005186,
0.1104348582893321
],
[
-0.02183905508005186,
-0.9198331395321283,
1.220789943272041
],
[
0.1104348582893321,
1.220789943272041,
-1.561607638619779
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_8608765168299585985374934 | 8608765168299585985374934774436269789406912281318297897942288433086694752159319900623430311385252854600952142077539430024331593826583659106047081992510935 | 8608765168299585985374934774436269789406912281318297897942288433086694752159319900623430311385252854600952142077539430024331593826583659106047081992510935 | [
[
3.1823468158755,
0,
0
],
[
0.01307957101055801,
3.197021227009279,
0
],
[
1.583049682310092,
1.451869592174814,
1.64650555721284
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1987_slice_sample",
"slice_sample/1760_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4910157232729494542853634 | 4910157232729494542853634936063724386136197808334738462343100061546464197333908162294574788557123320247479851482297789639927674288295456284632057661135016 | 2025-04-17T18:37:27 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -519.320254 | [
[
-0.0633715228799693,
0.6843070411225033,
-0.9731078257374867
],
[
-0.3325993880120253,
0.07245632770852511,
-0.2096095570387442
],
[
-0.5265271380517623,
0.7864259635201123,
-0.7058383400928412
],
[
-1.176249813030079,
0.2945239991277372,
0.0931091258233... | [] | null | null | null | null | null | null | 1.760606 | 0.810935 | null | CO_1207958636443085799294226 | 12079586364430857992942269843640032446520485933605341447070647901748408650178662487077999215628935982759897629550120157108885004335844383664051852221180950 | 6360358227270363329397300169527856653263534680992921500074432983532844968544119386810116157252256599833247279157421106245344722123929423877161966660817959 | [
[
13.4937094325553,
1.799160719007332,
1.908298647439582
],
[
0,
8.995805615036815,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
0.0717482255434344,
0.0230394917800846,
0.02874199222067302
],
[
2.302086637864555,
0.001246380096298183,
1.57725213186216
],
[
0.1143035788313597,
2.226807932048348,
1.587902402685025
],
[
4.535990410461145,
0.002580250199356038,
-0.0003663100283018972
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9224_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4904216666765166114017952 | 4904216666765166114017952643553517540793272070178834747128198003165066966594089389463231455715018934485086145938402572263737446814144578583581735807211116 | 2025-04-16T16:33:14 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -1,495.895838 | [
[
0.6358466710967212,
-0.06173594539667474,
0.812528064295577
],
[
0.1810459969699344,
-1.921954059806275,
-0.02945894519692038
],
[
-0.7283485530326865,
-0.3210539804788031,
-1.097569582123429
],
[
-0.8676312933502123,
0.8345503329050632,
0.65362030324513... | [] | null | null | null | null | null | null | 2.912695 | 1.182326 | null | CO_8471613874873730795636981 | 8471613874873730795636981077857031879128675427258329706209927219800477959027612611878170119010596894470710283326941381818056229327415747348561458506102139 | 7932523456539734406686965088344345239173950404280508973714019130826134395265296558297648915798365501656231162312001302651933405954977377464089300758346156 | [
[
39.09281687750174,
-0.001049368681076659,
-0.06334324599404617
],
[
19.54429338043746,
20.33015365055485,
1.110310120585136
],
[
-0.004485181946535565,
0.03100619189561034,
2.743413776662515
]
] | [
[
0.007978920616470533,
3.03036808413327,
0.7527717681608935
],
[
5.243463485122156,
3.241630140455867,
1.498149745750526
],
[
2.663589195795082,
3.035136824501714,
-0.04228343326691619
],
[
4.035729531809828,
0.797704321632487,
0.8726773174250745
],
[... | [
true,
true,
true
] | W135 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 135 | 1 | 3 | [
1,
1,
1
] | [
"dislocation_quadrupole",
"dislocation_quadrupole/9689_dislocation_quadrupole"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4912069982848097290692549 | 4912069982848097290692549724824410355061004563437037440488404446511183466258864235865088324804176712594424185541833292220809846501008528098044000437815327 | 2025-04-16T16:03:20 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.182059 | [
[
1.198013966786528,
0.5637048097412286,
0.1497056308885471
],
[
-1.817426030932006,
-2.697269289903285,
-0.9423435046581496
],
[
-0.6397435630691419,
3.182155249426015,
-0.9994506370212137
],
[
-0.4465996774581364,
-2.241871677561548,
0.07637040095950148
... | [] | null | null | null | null | null | null | 6.28309 | 3.741775 | null | CO_1362583326472212682222197 | 1362583326472212682222197453955515775831168195076633831683263344716805077171978915780955236521611279407644513111417419285598566694774770869332731628825696 | 9176061035370368822208475429854919107855917990409754301236961121241744208017029574100258252047703248320362021779908777172279693718507306054114539126589014 | [
[
13.49370914255528,
3.148532123262898,
1.590248872866318
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.06032086466052997,
0.1923913348646009,
-0.05781006446653974
],
[
2.379943133879929,
2.505098413549716,
0.04473400345625289
],
[
2.343435011059227,
0.05428373419408733,
1.631322226039741
],
[
0.1041132380440304,
2.591363470214755,
1.556356210247693
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4562_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4912097918768408238800356 | 4912097918768408238800356271807208916993879199041870640650782841914585463595516232490446044206070055273635086929385725594901913691139929973955099707576864 | 2025-04-16T18:52:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.268468 | [
[
8.480163237812246,
-4.363805326950437,
4.260987411198877
],
[
-0.7711735807075453,
0.920529170991832,
0.7266879614979014
],
[
-0.07524363030407341,
0.7834552214198978,
0.613967271586332
],
[
0.5288652894082007,
0.8204025202399786,
0.5919919864085336
],... | [] | null | null | null | null | null | null | 10.445668 | 3.965423 | null | CO_4260863602443011402746350 | 4260863602443011402746350289835299924554842656432774249715657495337507809331789329809438834490719265560778002023047239255531435878896014596302712026932876 | 3844955528890535387059891634587817870708746021247435957285654089877014936101694100499840938732756816128310561123023256017903486746367044912062807331583671 | [
[
15.63295833783864,
2.210834170814179,
2.707707809203789
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
-0.3654445082350908,
0.5689124539554964,
0.8120588427415506
],
[
5.255454956048646,
0.8793479379404623,
-0.06001053463655281
],
[
2.673024326524062,
1.879704465230329,
0.2210323170774698
],
[
3.914575432449182,
-0.04527831349830758,
2.312326468655709
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8811_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4912395888285378775090579 | 4912395888285378775090579884927303421460003467850617399242184843535377948532332981938566599629513090997127110942151678114378875712046289933162638555595886 | 2025-04-16T21:38:17 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -1,508.492793 | [
[
0.2724358798897358,
-0.6876141366434907,
0.4904833069296573
],
[
-0.485872310674795,
0.7967370037185058,
-0.4964893367510986
],
[
-0.05226603377116768,
-0.7387362627495004,
-0.6568424281581238
],
[
-0.01869605389864096,
-0.39223227190251,
0.4366472116366... | [] | null | null | null | null | null | null | 1.63447 | 0.723137 | null | CO_2862100849265271401026918 | 2862100849265271401026918329217492418400029690530354048166908914387862908847957098057339978912926029182914488284104275630142783703534252938868613593087313 | 9634204447094091071607788118092592475450289810014148282709217233333240063002822358122236104322483910535704746355182637808034934058060188889357286378002355 | [
[
38.96619635851876,
-0.00498351948503828,
-0.004138599219757779
],
[
19.48048763980768,
20.24783520159473,
0.1165682971063371
],
[
-0.0002953955228229436,
-0.01507526456474992,
2.752466494961949
]
] | [
[
-0.05839304451158204,
3.044807915248925,
-0.1230079095038766
],
[
5.206118292236781,
2.926766196128748,
0.8822126081617936
],
[
2.546808116772304,
3.015477192982765,
-0.9496826733746874
],
[
3.863214988480955,
0.768087349344211,
-0.1228287694900358
],
... | [
true,
true,
true
] | W135 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 135 | 1 | 3 | [
1,
1,
1
] | [
"dislocation_quadrupole",
"dislocation_quadrupole/9635_dislocation_quadrupole"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4915740729277570532534791 | 4915740729277570532534791677631999526189996358345156879612298048686681799772661559983702860359266036618018536350206977843974766896120069708618474748594888 | 2025-04-16T18:35:06 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -133.411373 | [
[
0.3509602092599473,
0.21136172873362,
0.9527934294090034
],
[
0.1203500226143179,
-0.3428711757994253,
-0.9156103596318705
],
[
-0.05477597781152746,
-0.4038207159421986,
0.7491592544283769
],
[
0.1155779319966024,
0.2700781053539037,
-0.9009609444546033... | [] | null | null | null | null | null | null | 2.103684 | 1.192265 | null | CO_1271208082876414229923617 | 12712080828764142299236170110448974542384806498765152918159803551559516147331526962528085913022880298472040206808627616454795076027177253241486668874429961 | 3995023965907497823462747292262980787424700162337532325118397656141780409642311513666890243871496424203749363890888109056356762214099174588985804384595867 | [
[
15.5290817998129,
0,
0
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
-0.007658230591692666,
-0.06553803506362067,
-0.1199616092685123
],
[
5.162263278848441,
0.9601570241839597,
-0.03724663287776129
],
[
2.583045079572057,
1.888487755908946,
-0.1253201096825225
],
[
3.870656879055933,
0.01587364122643436,
2.20724167053661... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7856_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4915400732771282138078993 | 4915400732771282138078993800258955430591966431191408903837715340545835039549240304800988202126062363301525395987215193763497826211659172864732378721314976 | 2025-04-16T20:41:25 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -10.992942 | [
[
0,
0,
0
]
] | [
[
-0.5119389157242054,
-0.009779024746000396,
-2.258095250207811
],
[
-0.009779024746000396,
0.0566102746799908,
0.02851151585485728
],
[
-2.258095250207811,
0.02851151585485728,
-0.5828217736920157
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1292631296911229073030743 | 12926312969112290730307439051115779567620547006133301399995692254963805349146290163417976036403597888368058507171164731265523177927580492638530444818215856 | 12926312969112290730307439051115779567620547006133301399995692254963805349146290163417976036403597888368058507171164731265523177927580492638530444818215856 | [
[
3.180500745732868,
0,
0
],
[
0,
3.180500745732868,
0
],
[
1.853241273185721,
1.587621682663335,
1.635351716351068
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1417_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4922384577288579769843766 | 4922384577288579769843766652511669687485089426944836736229321995924589769092303374503532983569506653333941260556654416273378033966289007774967736391540768 | 2025-04-16T21:57:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.257613 | [
[
0.5708997822479128,
-3.526467360715172,
0.6040571096241514
],
[
-2.04556730189685,
-0.9409356995536583,
-0.189501755035968
],
[
-1.405538861976603,
1.894190741839855,
-0.6643928488894176
],
[
1.488897239055907,
4.210876333564913,
0.1221771418221181
],
... | [] | null | null | null | null | null | null | 6.49319 | 3.130808 | null | CO_1292687991021029273556729 | 12926879910210292735567297356649728402204797773859148455815645388506423650393019729472385033687682453052696945439267149742824264185978604004775657802509534 | 5796564307528998151738743494451896285423210288349769095451585042176685184957844962904115969235018436989511607084305506190363345616718031806879933729292806 | [
[
13.49370914255528,
2.248951523759213,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.0785476460687734,
0.4617058556724656,
-0.007530450581820086
],
[
2.491684052513292,
2.276401905880093,
0.08159401630414304
],
[
2.456869849823466,
-0.1122712586743381,
1.690274880594559
],
[
0.06739669520722506,
2.319222989188549,
1.607135104170987
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4255_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4922184679117249138506352 | 4922184679117249138506352031923427399207044692335143194434260303443188241133118932956700857494419907351809388629015192747980376757928811485423040965110983 | 2025-04-16T17:39:34 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.384614 | [
[
0.714451375489354,
-5.270246385041039,
-0.6397097996846056
],
[
0.2832328698654771,
0.5844840465836615,
-1.32178217820142
],
[
-1.325172399564132,
-1.408968613098464,
-0.8252454457460823
],
[
-1.080103199205222,
5.666586928865903,
-0.493326584698271
],... | [] | null | null | null | null | null | null | 5.789663 | 3.046351 | null | CO_7008528118409428795256232 | 700852811840942879525623268075224475991345555869989888806820764225082439861453685836569553950312650035650674322863034886119104848328453506794533524262875 | 7597638945988396982145951041209419585120537268247410555893270387840807499993789380697338969030637241643958669454227863946966961201465874577322322687995170 | [
[
13.44857932906845,
1.793143908542459,
2.535888445928626
],
[
0,
4.48285977635615,
0
],
[
0,
0,
3.169860554910782
]
] | [
[
0.03139001242526521,
0.1102069185148423,
-0.09009282696078089
],
[
2.296841957459339,
2.272176075553597,
0.0297507222986097
],
[
2.379749253864949,
0.08573855662435981,
1.575004311688488
],
[
0.1079631283414818,
1.913443367837075,
1.523034567673185
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7131_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4924932363122393721634622 | 4924932363122393721634622374276755154298724316445598337844346858402702791197594754001779485000583602899218390756746911344158251187208829803531115476805457 | 2025-04-17T17:45:49 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.263894 | [
[
-0.3184322186726619,
-0.5442158039844386,
-1.415478815089173
],
[
-4.132914195375534,
2.096976079479845,
2.247550892136733
],
[
-3.423430765957289,
-1.148120891544706,
2.473780567695828
],
[
-0.9339727404836056,
0.5109824780468933,
-1.167872683571821
]... | [] | null | null | null | null | null | null | 6.065861 | 3.741525 | null | CO_8884395963455491383394913 | 8884395963455491383394913460723929252916780697363064795970403292952209638660052400931232793491473498664260991687063977559547541522757012411623539349449381 | 12798475495533893911985735417776661734271843104191599170261080855553807003903718512727928497018097357649172376145075436341953731974188449279430639603947557 | [
[
13.44857932906845,
0,
1.267944217964312
],
[
0,
4.48285977635615,
0
],
[
0,
0,
3.169860554910782
]
] | [
[
0.1964145651754451,
0.1017379178605076,
0.003700350285897649
],
[
2.44159414864323,
2.195659889641778,
-0.1595338723259572
],
[
2.423639157255985,
0.03026370233824387,
1.399310628113986
],
[
0.230612837817683,
2.299678437678493,
1.570854811367888
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6887_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4924558417065699167650821 | 4924558417065699167650821374460610142787809271892564428713425175814569206687802056975603253667561654550420312878158692484859560210804827081885702347758604 | 2025-04-16T15:44:05 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.529816 | [
[
1.119924985456373,
-1.126759991440306,
1.901426255043697
],
[
-1.774943241813195,
1.515868720870071,
-1.842528499633517
],
[
-0.5271900442840314,
-1.859744362998987,
-1.399920254926701
],
[
0.4254959791550302,
1.35772708670935,
1.239005366424267
],
[... | [] | null | null | null | null | null | null | 5.099105 | 3.208188 | null | CO_1119581290592791174058095 | 11195812905927911740580950825493357468716679436350808603910873670693585388547584823079073261768341774887142794465373672263249275390017207512749914526176175 | 8762402784131429363991515922616555811074904395717584460644839891312201986657964991700560978674321707605185381518547373132268320873726504532999098237784469 | [
[
13.44857932906845,
0,
2.535888445928626
],
[
0,
4.48285977635615,
0
],
[
0,
0,
3.169860554910782
]
] | [
[
0.03329997257283316,
0.03619519279652459,
0.08559826661352073
],
[
2.364961922722446,
2.157211186671142,
0.3622093579851355
],
[
2.301624487828849,
0.01441539111376657,
1.932633069319716
],
[
0.07126980550647055,
2.154574766467447,
1.70223025151826
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6943_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4928849046550319035723848 | 4928849046550319035723848515536763224975734448194062212748519628420055132388180234239662033123488089716988352007902489586705831543792974970473702808224045 | 2025-04-16T21:52:07 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -589.46681 | [
[
-0.5381210630453276,
-0.1795421931312498,
0.2819817610092323
],
[
0.3523105701777723,
-0.4188153809454672,
0.1819432656438425
],
[
-0.2919093098412288,
0.3173916449330879,
-0.0991110278903791
],
[
0.1225663718431107,
-0.4067280923757177,
0.22331771577713... | [] | null | null | null | null | null | null | 1.263154 | 0.63743 | null | CO_1293032032986014013610308 | 12930320329860140136103088709403483252954028553758487352669738086757710602275545798953868042127367187678366128661802270900782247588675674114741382762234810 | 12577433944511879458566258217908509753757306567178666733558539088047330608760960855358412608897893870252745794681379774218641056025043895916710399179480388 | [
[
9.519906995530107,
0,
0
],
[
0,
9.519906995530107,
0
],
[
0,
0,
9.519905995530028
]
] | [
[
1.599594513588384,
1.57754839188505,
1.551158549846109
],
[
-0.01699014131269775,
0.02846163219901175,
3.133257622082754
],
[
1.592598203047833,
1.573081131539899,
4.763017318001769
],
[
-0.0005943000459170006,
0.02080128160715529,
6.350615210663268
],... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2311_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4938908328347148644687517 | 4938908328347148644687517510636665851816202616341430478729461477733794709614728455791732926270049106266862915794054312438253745935281733363413735142558429 | 2025-04-17T18:06:06 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.926602 | [
[
2.161160060661297,
-0.6031877813181022,
3.0084972344918
],
[
1.510716280558899,
0.9701868613887643,
3.057751627705593
],
[
-1.262051536932247,
-0.03429495667836057,
-0.7254064632253886
],
[
-0.8084426927797271,
0.121088920205799,
-2.866614743623474
],
... | [] | null | null | null | null | null | null | 3.92433 | 2.465811 | null | CO_8778324197817791176041514 | 8778324197817791176041514190992576542942810232560298881154209754088190577904020638206330635914308858326032803536903601006089607963483212567920006889324254 | 6163715895491563188864298094132580870797507763782320249704142077940641926913388905815012226195059265086412466688340429603051490913842999931553188153106859 | [
[
15.58119319383914,
0.8263175538432117,
3.598322438014741
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.0952634873602781,
0.02022773156284148,
0.3337628657872935
],
[
5.241491674969811,
0.7797208102430393,
0.1235113595427741
],
[
2.732221841097799,
1.817621060433621,
0.5879583854270293
],
[
3.984005537813513,
-0.08074924623887414,
2.740775881758704
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5623_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4927840176310183781703818 | 4927840176310183781703818554607903924046235132880800010332828784004375214829852650763850278499604911267591559600746831719195484972931643287747240839581635 | 2025-04-16T16:29:32 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -587.789613 | [
[
0.8392062067282721,
-0.2359680658344477,
0.2621171940967152
],
[
-0.01115825880498543,
-0.6198314711062493,
-0.4249419900329748
],
[
1.524289128037278,
1.508446034483183,
-0.05120206336418788
],
[
0.4206502334084944,
-0.1298660168997234,
0.32381026993456... | [] | null | null | null | null | null | null | 2.435902 | 1.198158 | null | CO_2173121607048557849837490 | 2173121607048557849837490737546459230296426436488799835359837680968270709882536618455517938155696744971981049881549617921184958939318585945795449626878191 | 12146158300704857875905775352433690842609063648113357701650852121997670301181187649996951326505894750515785553937192820290911154270468085841115445336324175 | [
[
9.54370298736864,
0,
0
],
[
0,
9.54370298736864,
0
],
[
0,
0,
9.54370298736864
]
] | [
[
1.548192359616934,
1.60324320387029,
1.56770285112436
],
[
0.02963376228957324,
0.03786130292525212,
3.157606393963997
],
[
1.542556689181509,
1.487030574891433,
4.786100789785254
],
[
-0.03695973285559474,
-0.01373073106086814,
6.379095452863717
],
... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2486_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4927310545769591374843674 | 4927310545769591374843674926909147619138185859273610925054546642750799006855411996351379615995588019994694797385058199563224518930666098089938981060973929 | 2025-04-16T17:52:40 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.049081 | [
[
0.3667867123751208,
0.8287024666254957,
0.2110563351619867
],
[
-3.852691285049651,
3.216102891189166,
-0.5013334515117799
],
[
-2.277250172838838,
-2.166783016004638,
0.3995168511160723
],
[
0.5255286706278981,
-3.68242710455512,
0.4759795262292983
],... | [] | null | null | null | null | null | null | 5.043598 | 3.385977 | null | CO_9309360678101484856453541 | 930936067810148485645354197354702989501412559219636406181653399530553597556079661241803871195583522958915654544463035343543884790992053913469904694065427 | 7322719345951227287742582488607275986569237481647722644145287413600109070283011322396543421265088596751421404244015362269697931473018608847723524507148642 | [
[
13.53853905601894,
0.9025692697345962,
0
],
[
0,
4.512846348672981,
0
],
[
0,
0,
3.191064256549029
]
] | [
[
0.09519015735461245,
0.1228704394932553,
-0.1090174684229426
],
[
2.463808910359593,
2.156277086598971,
0.07157339552992661
],
[
2.396880485188548,
0.1294582600022456,
1.595685613286373
],
[
0.1582095422236364,
2.627148482979587,
1.487943854961995
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7455_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4914099029027296954659216 | 4914099029027296954659216422456710305007276453224935055913610294325638080194501661852633241180623100900469888638893927261410041195427823433119302491490423 | 2025-04-16T20:39:54 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.695726 | [
[
-1.091096466456789,
-0.00499623576152878,
0.296642766375562
],
[
0.2823983451973575,
-0.694532431699303,
-0.6412558235662981
],
[
0.6017115122397856,
1.423636415345535,
-0.4163427988962046
],
[
-0.8618133832238674,
1.201109024483918,
0.3870324872228446
... | [] | null | null | null | null | null | null | 2.502551 | 1.635156 | null | CO_7681176937023067023688913 | 7681176937023067023688913980594723942266662678729997341846901506776910684242660970700855675232877506860385026985648936277384852366080226928216022113540116 | 4113690464348821299552297832423644909125348221076356730157691487781578094093767264339977726418982116801327012742408961718289971883328351606879580603197087 | [
[
13.44857932906845,
0.8965719492712293,
1.901916326946469
],
[
0,
4.48285977635615,
0
],
[
0,
0,
3.169860554910782
]
] | [
[
0.1270912198193626,
0.01708638132013347,
-0.05711239441263613
],
[
2.303513197974775,
2.222389711706986,
0.01479700114325061
],
[
2.28783950676379,
-0.0875950867677997,
1.588979282768227
],
[
0.1120378386563034,
2.193808899498767,
1.524389707777887
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7006_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4917081822162765462854505 | 4917081822162765462854505247560142678436402279118082681874703972086931435695860805783825359425791618979268929950758892283868169985896754977542146317893844 | 2025-04-16T21:27:46 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.059767 | [
[
0,
0,
0
]
] | [
[
-0.9560030592962893,
-1.008668994209667,
-0.7632551941453468
],
[
-1.008668994209667,
-0.2294963495538427,
1.482478430634217
],
[
-0.7632551941453468,
1.482478430634217,
0.4519288865710556
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_3641513033330491969375230 | 3641513033330491969375230459098906276961179942308668834409087122160880115570415391497187730104950797687547300997490184121627536541758493874671681516852265 | 3641513033330491969375230459098906276961179942308668834409087122160880115570415391497187730104950797687547300997490184121627536541758493874671681516852265 | [
[
3.289748694173618,
0,
0
],
[
0.1927757348943006,
3.184500426041893,
0
],
[
1.787804488129923,
1.432704780694096,
1.563316190785436
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/183_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4916486710063291327014812 | 4916486710063291327014812986062908864097646846429783824445041400037337560625743792979464235994816784399108762941527417055665987785485752310559214735055373 | 2025-04-17T17:35:57 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -585.719866 | [
[
-1.117809761881365,
0.4958566726698908,
0.5233330762419471
],
[
0.1736526169438976,
0.1054988606926403,
0.690010539498227
],
[
-0.6212793946209887,
0.1207957355706034,
1.336048386628454
],
[
-0.8864373081719135,
-0.1262304512959291,
-0.7113194373558003
... | [] | null | null | null | null | null | null | 3.509494 | 1.593676 | null | CO_6293087078886186055247305 | 6293087078886186055247305292849936887636644548763184410552165022197596432880880765710714202125682159905434411762170815285123336602699616652578139940172169 | 10946719985916661241620791188652605849676275094213664489076949616032249310756924012921144468008237485297677605235334129606031428864426640385268210478179916 | [
[
9.519906743220362,
1.328668182405732e-7,
5.753578073852857e-8
],
[
1.328668187550152e-7,
9.519906548245165,
-2.345306491009184e-7
],
[
5.753578112371097e-8,
-2.345306498341475e-7,
9.519906482100183
]
] | [
[
1.60127562371827,
1.514125196984826,
1.523038467673486
],
[
-0.04034749311734094,
-0.02710004209381214,
3.074711827559371
],
[
1.581428762184856,
1.562145770695007,
4.675464981237273
],
[
0.05639425435715094,
0.01820840140682335,
6.466172419591484
],
... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2623_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4916612048635282888799421 | 4916612048635282888799421306868374277267215921442479647832564829757388317812693384454456115581655385053322661207120352836143788012679747668545679495046279 | 2025-04-16T19:57:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -124.88628 | [
[
-1.027849098600264,
4.018618539845983,
-1.476721438053498
],
[
-1.443112611751762,
2.189175171165433,
2.320222267043193
],
[
-1.770540898447335,
-1.498849777882822,
2.971884974823765
],
[
-1.31586336771367,
-5.789941011915849,
-0.4204564032564257
],
... | [] | null | null | null | null | null | null | 7.776644 | 4.802368 | null | CO_7360182412473848634950196 | 7360182412473848634950196982525320080734261463611761661155285329892013290529303049759845559353534011294587949542167714170247643202810067564784052047896092 | 8174015799967536924183019014777356134245112513576113451464348838624504294665661775375996936160523122743219138551942930855195548679455140260043286914947895 | [
[
13.53853905601894,
0.9025692697345962,
0
],
[
0,
4.512846348672981,
0
],
[
0,
0,
3.191064256549029
]
] | [
[
0.1700684331398818,
0.02021559156190351,
0.2164312667219819
],
[
2.380682123937026,
2.232607002496398,
-0.1116111286233348
],
[
2.38462240424146,
0.1359955605073326,
1.468893613490129
],
[
0.2317668479068445,
2.725493420577946,
1.784477837872899
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7450_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4920167153889905295084534 | 492016715388990529508453425971081706172860638444144778415166380974552598853698718670707964984995875429079466903960140240545748989278096890999352473190620 | 2025-04-16T16:50:03 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -125.35671 | [
[
9.66780447999921,
-5.184157436337754,
-4.835903988026848
],
[
-1.002799954110657,
0.3047636209561843,
0.8812628517773069
],
[
1.709497688050296,
0.5249447369558834,
-3.006341773759847
],
[
-0.08740314099682757,
0.6523033903372943,
-2.844606912473239
],... | [] | null | null | null | null | null | null | 11.988657 | 4.696161 | null | CO_1302899728142870211751742 | 13028997281428702117517429468077750270740571757104074956942094139911279151729705945138733857865558092864500715457209609770073586001677083083408590019526065 | 559880703675861795735585665773673940968018997873109622293718152848268121624735044688916323051448691852860311783399871533843223754167400860920590592655727 | [
[
15.58119319383914,
2.203513480248565,
1.79916120900737
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.4626345157442162,
0.7431192074151145,
-0.798477611692233
],
[
5.246235955336364,
0.8759631676789474,
-0.1150083188858095
],
[
2.544993136632076,
2.014833585670719,
-0.06625599511909197
],
[
3.895224910954116,
-0.005740960443559762,
2.346900881327008
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6531_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4920032579933683538473972 | 4920032579933683538473972770239702957196435446200738973540784616271376392020536806922236987812802809626340274764598317162007907985161575825741456753323418 | 2025-04-16T21:09:01 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.370229 | [
[
3.366963489095155,
0.7113560809424976,
-1.239191336801407
],
[
1.250006461120583,
-0.1866241475419778,
-1.177935950893089
],
[
-1.672578103756635,
-0.4948693302044846,
-1.768733494470701
],
[
2.210683553615024,
0.5720327451641797,
3.534217894332936
],
... | [] | null | null | null | null | null | null | 4.207736 | 2.595994 | null | CO_9052479241576382422810056 | 9052479241576382422810056546783642613514145463998158472735083167608683311740148875567106970755051339722443214205669005849603041815775524442742444047499710 | 3227686021530374251865470962709489764197350631290014155226059045368647473338500634977907862603341829037000441444490865383771369787810378763684330318472543 | [
[
15.58119319383914,
2.478952661529635,
0.8995806095036853
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.1841260342260047,
0.06244568482469852,
-0.4648763559174259
],
[
5.14154981724807,
1.106002265452302,
-0.1750552835251774
],
[
2.647057504517806,
2.016502655799675,
-0.3676805384078516
],
[
3.777958711893857,
0.138671720714099,
1.766557286488315
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6703_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4920401761478086798258601 | 4920401761478086798258601033216213227242068456499804358677991403875343178178932853739048192864540271205102302779626266131542712812549347487274357561293733 | 2025-04-16T22:03:29 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.380646 | [
[
0.2929030895717709,
-2.437700584817843,
-1.229406592581177
],
[
0.4702533359849816,
-1.866311233959778,
2.593156672048879
],
[
-1.926122886313351,
2.62886590691691,
2.624406598243045
],
[
-0.211147387156883,
3.723343528732996,
-0.7848424408426855
],
... | [] | null | null | null | null | null | null | 5.475212 | 3.292461 | null | CO_2104617440510129670827960 | 2104617440510129670827960034716298343498033717484131815221929200910475422441460319518758634948932664925759850727664345934133750141052270417721767284860901 | 333261366807849572596634742396252077505583406522815622383252232530662546876536440093767225370900638694406784104546019909705054097513340594313754659081754 | [
[
13.49370914255528,
3.148532123262898,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.01187364091738505,
0.1813523140117006,
0.06710163518442804
],
[
2.312521058670744,
2.362189692508257,
-0.3431462165122729
],
[
2.365604912772125,
-0.1190920992013318,
1.27582474857318
],
[
0.1028951579499187,
2.118354243668964,
1.636200056416613
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4456_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002537488509114134226821 | 10025374885091141342268216492188559507565330600202852021693959713642269108649480268322025887611526984356704624132878854312565637239147079526281308173450352 | 2025-04-16T21:37:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -125.557871 | [
[
-0.04864379191261353,
-3.193070758086168,
1.483080559673267
],
[
-2.028543746812498,
3.845867476876049,
-2.507409215783966
],
[
1.204816388258888,
-4.66473570295734,
-2.513531350260547
],
[
-0.8537367121465026,
5.634357865992992,
0.240057514850284
],
... | [] | null | null | null | null | null | null | 6.611183 | 4.56444 | null | CO_3203040344937695779286106 | 3203040344937695779286106042196446695590922332923886402509971443366984761530547416681434173555275037464156914406189443352620223376967979283591483635617725 | 95846125800702017241488860714870607292862385810091180142681332939167144413995665343473258803305974791140803157639391573296658248921507717297856869974760 | [
[
13.49370914255528,
3.598322438014741,
2.862447971159372
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.01296052100135993,
-0.01634425126279478,
0.1214406993827902
],
[
2.386872144415281,
2.076603150443178,
0.554339832829582
],
[
2.311995678630152,
0.2026728756589768,
2.159350066836397
],
[
0.03661474282894,
1.829014301313889,
1.763171246226702
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3840_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002522888208218604986798 | 10025228882082186049867984119926558826670118778242509877157562770347124693811039558822942943126571525331842557834079676466711330708935213932091396675561068 | 2025-04-16T21:13:01 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -587.788002 | [
[
0.1505964369300251,
1.301061818900039,
0.6528881132715124
],
[
1.095245467522336,
1.317497217911343,
-0.03808144054778756
],
[
1.163733339451888,
0.6109923314127008,
-0.1475873861559079
],
[
-0.4078558497857128,
-0.1163334812010477,
-0.4993688465316743
... | [] | null | null | null | null | null | null | 2.633947 | 1.187819 | null | CO_4720332947571058715434083 | 4720332947571058715434083610600565318845044842639902721684927483878940069699228070327284225496551803331529801232161509996886218944192500588294253015187628 | 5467198222384711031473828809018731457634130895694610406524731712272760321142472787529905258433798173353536992361228552486453273887857990204983152696078628 | [
[
9.519914929022942,
-0.000005401858210698943,
-0.000002404062065578229
],
[
-0.000005401858270343761,
9.519913766632527,
0.000005151692274318233
],
[
-0.000002404061941680556,
0.000005151691955632063,
9.51992120667651
]
] | [
[
1.569982581300498,
1.487523174929492,
1.534757288578909
],
[
-0.0499900038623437,
-0.04717419364478766,
3.132022841987352
],
[
1.527534078020828,
1.588326922717824,
4.765848338220501
],
[
0.03295235254597522,
0.00811195062674813,
6.428700376696307
],
... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2306_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002530526537922664781840 | 10025305265379226647818402182331918090508320304219336134716801119022428041835255821814914905940957918771452602905878041213504512039758696238276332083124654 | 2025-04-16T18:26:37 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.109868 | [
[
-2.070918203381623,
0.4475118428416391,
-1.396507564419895
],
[
2.366738707890134,
0.5815693604625746,
-3.030697782758321
],
[
6.761812342175928,
0.1888197516620661,
-8.969002077457711
],
[
0.07566846472376512,
-1.801268894102086,
3.52531318645688
],
... | [] | null | null | null | null | null | null | 12.543983 | 4.082813 | null | CO_6120635755977577240979072 | 6120635755977577240979072868549255893023589179826278897076181222530120001748322177771332859253120668491516956749370359070082784646809830142507519637359289 | 6452418478826266913815771934853107867608613283082206262584185854514376820045825995198276884424776229037044467287050009935414063741854860057528235504127535 | [
[
15.58119319383914,
0.2754391812810703,
2.248951523759213
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.02638884203886317,
-0.1496536315625869,
-1.114091096077264
],
[
5.151629548026853,
1.039901230345182,
-0.2047144958167172
],
[
2.48990101237553,
2.069039889858824,
-0.5682174439017983
],
[
3.8717773091425,
0.4023179210840163,
1.685341720213412
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5158_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002731061904821263772059 | 10027310619048212637720595753236746098609530053584909360873451857864385814850528092454868618178608193989055615427005744156387058391873658157991708510273830 | 2025-04-16T16:08:09 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.170554 | [
[
0,
0,
0
]
] | [
[
-0.005526459437575367,
0.08135078883825775,
-0.6157564151517148
],
[
0.08135078883825775,
-0.8456525983624161,
0.070706869089184
],
[
-0.6157564151517148,
0.070706869089184,
-0.1923932757523235
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1296732872563017564464114 | 12967328725630175644641146877297861331265063612877922952230762368925490248186902583920167759821256316838805305670077382407383619379307698980674129065392095 | 12967328725630175644641146877297861331265063612877922952230762368925490248186902583920167759821256316838805305670077382407383619379307698980674129065392095 | [
[
3.156197753855162,
0,
0
],
[
-0.02096058161946318,
3.249755701083666,
0
],
[
1.640041376713402,
1.615092454785791,
1.588747762750339
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1602_slice_sample",
"slice_sample/560_slice_sample",
"slice_sample/1779_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1002995232309895093960063 | 10029952323098950939600633551689713208212212070357179306182917013803227683890437217190864061157371791388474509370306121593532723294965170605211907600661635 | 2025-04-16T18:54:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.125 | [
[
0,
0,
0
]
] | [
[
-0.5289325438983461,
0.4449867779434944,
-1.052358973975195
],
[
0.4449867779434944,
-0.04792171443691477,
-0.3205238471468914
],
[
-1.052358973975195,
-0.3205238471468914,
1.031859789081249
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_9102914706907040280686830 | 9102914706907040280686830371888622975003413371940134015315618860823614251170840532176252737336013701254414309058040571802411422600358648717339621874376878 | 9102914706907040280686830371888622975003413371940134015315618860823614251170840532176252737336013701254414309058040571802411422600358648717339621874376878 | [
[
3.248797891009664,
0,
0
],
[
-0.08502138656894961,
3.204971107623505,
0
],
[
1.702495291538737,
1.625223695568554,
1.544745429350616
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1452_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003010285947589860067053 | 10030102859475898600670539283602628162422789015378475550430592688547711328972698588133231636475912500826868917723566525990517213434462638990785168565303341 | 2025-04-16T17:08:25 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.462467 | [
[
1.147645022648166,
-0.3390309922881097,
0.6205150991774786
],
[
0.3180429793142837,
3.35848144757177,
-0.01760192637756922
],
[
-0.9194312846158557,
-2.046923365441021,
-0.2802353483013195
],
[
0.2125804153804687,
-1.289842677039909,
0.465320095791986
... | [] | null | null | null | null | null | null | 5.184365 | 3.003029 | null | CO_1762749541503627335979141 | 1762749541503627335979141378276034414797193966132417295278546511296641136500089837170065790920216298154149127565336227942374261024224537039452340318770724 | 2004709460163344562564361378610762068690316117885381401768556041282905429658718259409592901252568492434981318596853086136367983683113168947977920209675270 | [
[
13.49370914255528,
3.598322438014741,
2.226348422012845
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.03150883243444551,
0.04034518311716247,
-0.1009773878017473
],
[
2.290499246969287,
2.034587177196927,
-0.0721623155754279
],
[
2.363135762581353,
0.06344465490188134,
1.542830909202696
],
[
0.04521261349323143,
2.388389144532487,
1.520732247495302
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3812_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003162042432991650282359 | 10031620424329916502823595516196482353646460677651768572035392682731705925659044344913030449525907080976088527335399049935435603812758707164981425811740398 | 2025-04-16T20:36:09 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -127.006534 | [
[
-0.2122231369217764,
-4.320005832930217,
-0.2533304627321095
],
[
-0.6016842372650798,
1.931167785292598,
1.779543478486864
],
[
1.960555348498922,
-1.743990423050784,
2.330706615968711
],
[
-0.14839885087016,
2.638759140872901,
-0.7617958261123354
],
... | [] | null | null | null | null | null | null | 5.464509 | 3.947509 | null | CO_1068530266751753178007332 | 10685302667517531780073323182305229672025957301098316839843184563443669308467280814537437779987178720977816188917317502877015280266895263838144514356946742 | 11047680373630349528059305655157659411018210221406960232450561167636130275546991254686983491418195428489145870115156715137278713862845981403642448754222230 | [
[
13.49370914255528,
1.79916120900737,
0.3180497745732636
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1240593495851132,
-0.03014620232916554,
-0.2522919094926584
],
[
2.323362369508368,
1.972535072402636,
-0.3297516654773788
],
[
2.199066269904963,
-0.1633265126189853,
1.209555373453055
],
[
0.0985626676151804,
1.92696463888176,
1.378286536489616
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3558_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003199306796667388154262 | 1003199306796667388154262245579213631440840533770184965546388332666606476262274515258747068898234679116975059678977116536320781212019754513851594960663371 | 2025-04-16T15:44:32 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -133.232859 | [
[
0.5143172408682598,
0.6238783467461397,
1.896542009748606
],
[
0.2531883945462066,
0.5930614681689098,
1.748812535108344
],
[
0.6474529643537269,
-0.7569794137705101,
-3.134563744633978
],
[
0.1521753933895729,
-0.1808819541546202,
0.6003489117456088
]... | [] | null | null | null | null | null | null | 3.289028 | 1.546226 | null | CO_1138386739253975742907443 | 11383867392539757429074433560557739222010622434038609523974897889963125121227930428351752965935255046058207828670239737252163584335730712476891460844212861 | 6788977137730142184086893908269961315785025765259219642538162895843465943024602855782513433959804592052583890325136686591869513745581991894870821855498706 | [
[
15.58119319383914,
0,
0.4497903047518427
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.04155723321080827,
-0.05014015387394465,
-0.3573478476095239
],
[
5.153659848183719,
0.8395097348624704,
-0.1115891486216365
],
[
2.542809736463381,
1.898378976673166,
0.04929420380858458
],
[
3.874022019315932,
0.004833220373425822,
2.176235858141032... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4873_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003299828817451178833834 | 10032998288174511788338345115741016364062463953531441560599994220790849536405120202317241603171137353824740549926444799020892699451205704166778697622769630 | 2025-04-16T15:44:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.145555 | [
[
0,
0,
0
]
] | [
[
0.08162476854893179,
0.2005524778619095,
-0.6632274430099598
],
[
0.2005524778619095,
-0.8090956032427139,
-0.8524312115656196
],
[
-0.6632274430099598,
-0.8524312115656196,
-0.126763487423871
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6341245691713263451300947 | 6341245691713263451300947385502383894518352140627020523990557117255089076594229829509017232434119432096011893297106785294833886312824726512572930239094510 | 6341245691713263451300947385502383894518352140627020523990557117255089076594229829509017232434119432096011893297106785294833886312824726512572930239094510 | [
[
3.156197753855162,
0,
0
],
[
-0.02096058161946318,
3.249755701083666,
0
],
[
1.640041376713402,
1.71784693272484,
1.588747762750339
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1780_slice_sample",
"slice_sample/561_slice_sample",
"slice_sample/1603_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4931772735947823395745154 | 4931772735947823395745154393195466135474982263558460557920101524855675123464292998434239336572069564398430663685540139183806397917111877895371193477436802 | 2025-04-16T21:09:01 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.100954 | [
[
0,
0,
0
]
] | [
[
0.130037731265311,
-0.2724751679151514,
-1.082687593823911
],
[
-0.2724751679151514,
-0.1379000379379725,
0.4105956307630189
],
[
-1.082687593823911,
0.4105956307630189,
1.811174786900188
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1306036878110884597089756 | 130603687811088459708975681388429080897954802299006466682572672376277574033246983126040714888838008057774814935569898247216960071250922972731796571134764 | 130603687811088459708975681388429080897954802299006466682572672376277574033246983126040714888838008057774814935569898247216960071250922972731796571134764 | [
[
3.20714959779182,
0,
0
],
[
0.03613392279179073,
3.252552401299746,
0
],
[
1.747943495050171,
1.586887572606616,
1.521259997536077
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1427_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4930394125045041939949211 | 4930394125045041939949211898403546791764922225679793899255343366716116650547424568464484205058163843534112164407384554806813079876383518538422309663839307 | 2025-04-16T17:44:15 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -125.516996 | [
[
-0.6617553325628395,
1.475868978545284,
-2.286844502446279
],
[
0.4341221473738269,
1.698638141046938,
3.842493229270105
],
[
-2.351214514520077,
-2.271641301837665,
3.53447983042201
],
[
-2.675726810872237,
-1.366293204993897,
-2.59298009535732
],
[... | [] | null | null | null | null | null | null | 6.032221 | 4.80779 | null | CO_2242431912794641526392197 | 2242431912794641526392197028287819192703986936399487696826547495041297340146362328615954224267750959348819323603794613658624294925370087678415872178522871 | 2434193287876608165483707169912886627440636001325407491215871341042424375014555963832710481513023730179818438592850643777714037555417490521713498766452390 | [
[
13.49370914255528,
4.048112742766584,
0.3180497745732636
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1011219578129171,
-0.1040488980390593,
0.2658974405438533
],
[
2.31953801921289,
2.206442880474897,
-0.2588209199971049
],
[
2.382954044112559,
0.1486942614884637,
1.344402163871631
],
[
0.1803095439311338,
2.372046093269786,
1.828030671237891
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4669_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004927383228232669006637 | 10049273832282326690066375717126177677968281359691857169664658278883863988036819344919402508037215037139147026760143719827789758931150332514640240199371364 | 2025-04-16T17:17:43 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -130.072569 | [
[
6.038739217922524,
-3.333147364841541,
5.645371969920965
],
[
-0.05350404076769433,
-0.6427383245559259,
0.6032312366126011
],
[
-0.6545134095258607,
0.9905005818007246,
-1.459874833445072
],
[
-1.321325046737492,
0.4819515108705361,
1.971009833258348
... | [] | null | null | null | null | null | null | 8.913275 | 2.947148 | null | CO_2183353691450436915857433 | 2183353691450436915857433387982313954225381444696540711255822503408165559563021133147416707613542543043119477218402731552548803973615456139354458286718473 | 3315432023094093903223685903694375642104237464590329596157226796421241395341307944953023766562421854144550531280070726631088099502590656863922485466919220 | [
[
15.58119319383914,
0.5508783725621414,
3.598322438014741
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.1610454724427469,
0.2970860129535548,
0.2272814275602905
],
[
5.208220252399182,
0.9480404132478026,
-0.04636431358221449
],
[
2.65573837518851,
1.719458302849339,
0.1685807930249432
],
[
4.012801900038386,
-0.05095073393657193,
2.180840928496831
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5407_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005059318538572620771641 | 1005059318538572620771641684943857198591249504875021183728526491079999796946445126097008392613884782285920616639646777707908948660759827991236312518832530 | 2025-04-16T21:44:51 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.078192 | [
[
7.307688012207915,
-5.254054956942715,
4.85330775945619
],
[
0.2979280119092015,
0.07001173051498526,
0.3833115591812157
],
[
0.07149500313458186,
0.02282191254667086,
-0.1177629574173206
],
[
0.001845384087923022,
0.05941592042654404,
-0.056719268726578... | [] | null | null | null | null | null | null | 10.225556 | 1.851868 | null | CO_1294490544778646081437056 | 12944905447786460814370569768673328421876059245717201481144671848685651584297603332151758005008407063962000426206513086274098406978276350804336897566566097 | 4060488979899115906698132818163166713442267164618538590485781186621662859744427848686274455365467660650739674384010632881446474673250619083912188106545793 | [
[
19.08300147439698,
0.318050024573283,
2.22635017201298
],
[
0,
3.180500245732829,
0
],
[
0,
0,
3.180500245732829
]
] | [
[
0,
0,
0
],
[
1.590250122866415,
1.590250122866415,
1.590250122866414
],
[
3.180500245732829,
-6.938893903907228e-18,
-5.551115123125783e-17
],
[
4.770750368599245,
1.590250122866414,
1.590250122866414
],
[
6.361000491465658,
-1.38777878078144... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/2674_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005135545170246502705536 | 10051355451702465027055365039893869264156709859503417656216673937353317063913662230243505503328707635846770303124195462756855032886925209444861268438643022 | 2025-04-16T20:38:45 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -132.269343 | [
[
0.1244577077519745,
-0.5109869500880353,
0.8550425282339947
],
[
-0.3854566427274953,
0.1776913464585277,
0.3162261202106281
],
[
-0.3754341645186348,
0.1118458629556492,
0.01305252108951283
],
[
0.2179318531380321,
-0.1106288357036208,
0.994010144653113... | [] | null | null | null | null | null | null | 1.341955 | 0.828865 | null | CO_1803829170473301038367252 | 1803829170473301038367252809860725246177314269845374725982524227236098671353103429034118391392408714843852743689705442356047350580718585262207674426133508 | 5384422126043651727563318568535044412618790594805111971851791507395887148379712529924236983299070862551023631877317185374094713541857034046674832716826465 | [
[
13.53853905601894,
1.805138539469192,
0.6382128493098058
],
[
0,
4.512846348672981,
0
],
[
0,
0,
3.191064256549029
]
] | [
[
0.09308576719202238,
-0.002208340170621487,
0.004204170324823956
],
[
2.332935280247993,
2.238278182934566,
-0.03197528247048451
],
[
2.336179000498611,
-0.01158958089543793,
1.592504253040574
],
[
0.07412068572673616,
2.237144002846937,
1.57945500203235... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7564_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005168639440046987895095 | 10051686394400469878950956087740058753973006993746414672724495118874269312945702520798512413877009200725502057574562142873325789909969014799660182716500317 | 2025-04-16T17:02:50 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.842861 | [
[
-0.4697220485513541,
-1.475612582764503,
-1.574815959151249
],
[
1.806693615497474,
-0.605585689860442,
-0.1145610021626518
],
[
-2.350331095363044,
1.995656380338128,
-1.223220238058004
],
[
-2.441357316556603,
-0.08036250556336266,
-1.034140519031806
... | [] | null | null | null | null | null | null | 4.671857 | 2.342484 | null | CO_7281797291512961414225850 | 7281797291512961414225850005757621199920417320764139935635377847537432170079399346990885304607740467346758079642399933629799326548802954596705578191488568 | 1915875512569672885725528543245633451452691567990786698157135259267282050781548765451339645999264366751110328427507957576748191087005942518113690626500877 | [
[
15.58119319383914,
1.101756735124282,
3.148532123262898
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.09616882743022678,
-0.0124480509617653,
0.812229632754746
],
[
5.216826763064143,
0.8785764578808561,
0.1310373701242515
],
[
2.805340106747086,
1.39139723750258,
0.6545372505710669
],
[
4.114990877933744,
-0.1712191632287898,
2.66181546565804
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5801_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005216491023569847334827 | 10052164910235698473348272709942695995527214303999885224282809916209183613941846302715480023848314628795656924475887718546175372095381405014590141095694099 | 2025-04-16T22:03:29 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -130.368677 | [
[
-2.602718423043874,
-0.1946875131467622,
-0.220523650773563
],
[
3.154278012630257,
-0.9940922644056047,
0.0483506996721977
],
[
3.418575309956864,
-0.632850943253537,
-0.1595621624527863
],
[
-3.178388637326741,
1.62254433421359,
0.1464432563548172
],... | [] | null | null | null | null | null | null | 3.571589 | 2.579832 | null | CO_3962079076479381269195044 | 3962079076479381269195044916210678383697821565222711043351016470333506029110009936414048583564482060586011557988186689358372124261807008649972849709907000 | 11083416975842924497429673920923167856432140669998894039896745996701044016770353682250589215252040852425205844360395564141555312733155189338036085458894506 | [
[
13.49370914255528,
3.598322438014741,
0.6360995491465272
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.2052058258546783,
0.1693864630871912,
-0.0403923331208054
],
[
2.173922477962295,
2.460387520095249,
0.06812749526368836
],
[
2.18312158867304,
0.1835020941777977,
1.673270679280776
],
[
0.1955582051092807,
2.337057910566517,
1.561710920661409
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3265_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005206090400706302072325 | 10052060904007063020723254487709528956744874556835814846563346832934631646117790698612131048196715810354362652126313222611792073855736087177681139311717888 | 2025-04-16T21:21:56 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -125.72113 | [
[
-0.5680332018229945,
-5.044555633677654,
1.0910149966546
],
[
-1.213839663429527,
0.08257933096379592,
-2.129018415931094
],
[
1.332446305716012,
-0.3916894129036615,
-1.903641811349445
],
[
1.209920563830062,
6.522822232335592,
0.4135844006782745
],
... | [] | null | null | null | null | null | null | 6.646967 | 4.42893 | null | CO_1243260357630586603906607 | 12432603576305866039066076987507301865550167764977008057641730085860699278813164814388914012691487538462434034788317495676385799546180758946169759428029362 | 500354029747845881903925846935358757720214017589446192678753382919779317455153958607680991338476686256995098865829863707514260763614310603953360559983166 | [
[
13.53853905601894,
2.707707809203789,
0
],
[
0,
4.512846348672981,
0
],
[
0,
0,
3.191064256549029
]
] | [
[
0.005458790421758814,
0.4183166423201145,
-0.1569542521266497
],
[
2.399120595361624,
2.437395368318822,
0.337170096050544
],
[
2.280185496172423,
0.2017674055890178,
1.904333527133227
],
[
-0.02303650177985359,
2.197878139813165,
1.453863762328888
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/7655_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005546555623799944666916 | 10055465556237999446669164487621782278685568146480659538021296789356742033003775624494792012685085049559152404861906463356760544808333289908022041944472262 | 2025-04-16T18:54:39 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -10.981295 | [
[
0,
0,
0
]
] | [
[
-2.24721053191604,
0.9574675208340071,
-1.003492670869636
],
[
0.9574675208340071,
-0.0892770343171718,
-0.8900042866268832
],
[
-1.003492670869636,
-0.8900042866268832,
0.296492607430613
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_7350014058538726472370242 | 7350014058538726472370242616338597541922824994872776844623994465932805272033702099152437166185831024606498916089468012450649991236040273169207117671033320 | 7350014058538726472370242616338597541922824994872776844623994465932805272033702099152437166185831024606498916089468012450649991236040273169207117671033320 | [
[
3.464462877672441,
0,
0
],
[
-0.223593297275337,
3.12329035131266,
0
],
[
1.738738044338936,
1.638836756620331,
1.542252419158001
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1217_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1005693784541823730262498 | 10056937845418237302624986031494296349399505556067367179716027188094675834313627028245879745878275629642524537407426851154858748833787647262310205061886203 | 2025-04-16T18:36:02 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -130.248381 | [
[
2.381859581368866,
-1.372555240191022,
7.108404760066363
],
[
-1.207753520849926,
0.8197517791584805,
0.9242843491770102
],
[
1.038160432149404,
0.382902147772997,
-0.6286515563597108
],
[
0.7158154167592279,
0.5165026722110786,
-2.600039865027159
],
... | [] | null | null | null | null | null | null | 7.621455 | 2.920987 | null | CO_1305349654889832609233769 | 13053496548898326092337692004288624629670184508016302019331641674345625182031918673002005202627831734768072683395323650458706678367890317077805827094898724 | 8659069048625434826838351287892334068326637288058646299709478576106531898315329437583370963604954304615549224432884894882713951788796442585107777899222402 | [
[
15.63295833783864,
2.210834170814179,
0.9025692697345962
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
-0.1114040786073376,
0.3795113893219306,
-0.6859828830006295
],
[
5.299545319455169,
0.7963198115255166,
-0.0554104442811395
],
[
2.538198326107093,
1.928920809032898,
-0.08050044621965127
],
[
3.875425409424361,
-0.06215206480201263,
2.379339633833301
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8770_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003582000931516151089453 | 10035820009315161510894539809562463624943352851315767132809131361712174006107703954526695883662450826789917045934164085356318723446064880638207964300697941 | 2025-04-16T17:47:41 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.181455 | [
[
0,
0,
0
]
] | [
[
0.717607695586141,
0.2105442674542315,
0.05115102897689519
],
[
0.2105442674542315,
-0.4904983114912804,
-0.04704465200480226
],
[
0.05115102897689519,
-0.04704465200480226,
0.05085425729314561
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1176340686511298624156734 | 11763406865112986241567344356954295895192425352726016856351823212142969547056445151495025574328224800161281352515841812324553815058974498631020031907773043 | 11763406865112986241567344356954295895192425352726016856351823212142969547056445151495025574328224800161281352515841812324553815058974498631020031907773043 | [
[
3.116880310817406,
0,
0
],
[
-0.04653428359534673,
3.237676680150413,
0
],
[
1.529257918154015,
1.62437626550308,
1.590068332852369
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/760_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003644514850324615439002 | 10036445148503246154390020832207622338660294135912653756354677490520021047230809067710324439525452363120712992551161916214806043982799147236727536614439393 | 2025-04-16T19:57:47 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.123789 | [
[
0,
0,
0
]
] | [
[
0.573982020565857,
0.1535924247660586,
-1.251988549666128
],
[
0.1535924247660586,
-0.07877020528799447,
-0.664132998900463
],
[
-1.251988549666128,
-0.664132998900463,
0.2767797582965026
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_2751722610855353749360087 | 275172261085535374936008716070023055060616024309988051557258264549306919782178115296616225089147853809979736341744375733047219025265612353697518410495693 | 275172261085535374936008716070023055060616024309988051557258264549306919782178115296616225089147853809979736341744375733047219025265612353697518410495693 | [
[
3.135852272283223,
0,
0
],
[
-0.001520620117486639,
3.218137718640788,
0
],
[
1.701712241478236,
1.675965269488966,
1.588984662768642
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/653_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003630318705516538446171 | 10036303187055165384461717590901184099213390882455673938329947285988437695300187302543651568477879132169826132249110613288069248837830091888004505524839570 | 2025-04-16T21:57:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.544548 | [
[
-1.581552316796911,
5.123264169915052,
-0.6016450117413363
],
[
2.891618147101251,
-2.818883521868555,
-0.02081288344941276
],
[
3.305213208775838,
1.583089342475501,
-0.1826329294528539
],
[
-0.2507715999930205,
-3.389301852249754,
-0.2067988841130219
... | [] | null | null | null | null | null | null | 5.395472 | 3.675405 | null | CO_3468626545551522537024631 | 3468626545551522537024631294295315753152912339005230179208073986779989819859400864265579129004222031787590778630029038060390834987734644087352536511340271 | 11297465291942051019127719277596527441223585820380717372199058855184173242319631230450841911965046580744289406279256184310683713691397310037765292339624575 | [
[
13.49370914255528,
0.8995806095036853,
0.6360995491465272
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.08831249682322843,
-0.2225021771910345,
0.098903617641523
],
[
2.168217237521495,
2.358829732248658,
0.1578355721947426
],
[
2.109223832963528,
-0.02794115215879825,
1.752309665387511
],
[
0.09905033765285894,
2.315096948869762,
1.691541820692446
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/2973_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003942896799063491946850 | 10039428967990634919468509047149494775160461302302919566395440394995138230468635140789066438431680723027884808668858517805923634604782521816836402696561785 | 2025-04-16T17:16:57 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -118.476107 | [
[
-0.3175967662305444,
-0.416173455678819,
0.2038748318591726
],
[
-0.6764471441025292,
-0.3267852083191482,
-0.3556141788997262
],
[
-0.1734566421738318,
0.1107214754260481,
0.4186468444497716
],
[
0.8046570784453358,
-0.7606164072216088,
-0.0432334804006... | [] | null | null | null | null | null | null | 1.207303 | 0.711004 | null | CO_8571106754534791478023604 | 8571106754534791478023604932331772144483380983089812224919926213414996097371086646224403130042376029637899120900570076497310317846900477800469925158216742 | 12824450856447487939049356142289916754564984391077418955479473568287199321088369533612697110407669079453802625208359359296728761732872366741908219821928622 | [
[
7.79059593611727,
0,
0
],
[
0,
15.50877590071426,
0
],
[
0,
0,
4.49790223106665
]
] | [
[
0.05633491321393708,
0.3446339745359249,
0.002618652310481488
],
[
5.233695722803383,
1.027390033062781,
0.03303322758018688
],
[
2.608143717790139,
1.689348769490748,
-0.04521940825779263
],
[
3.805129267483459,
0.4132485813755216,
2.256440399157048
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"surface",
"surface/2157_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1003910431828366489649277 | 10039104318283664896492779117928716291373113363740512538176811084113918570226000572548579743329352515004810150815627525844987280214288663301716885883368156 | 2025-04-17T18:16:17 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.355622 | [
[
2.380096220872985,
-1.756886530738922,
4.316589816713019
],
[
2.237966371730959,
0.166853189065203,
3.246750116052456
],
[
-3.359277777142415,
0.5341711559635868,
-4.845256242289594
],
[
0.5010249498730374,
0.166524790785297,
1.692392162785678
],
[
... | [] | null | null | null | null | null | null | 7.925514 | 3.861686 | null | CO_1201933734804266736927547 | 12019337348042667369275475466843544948389868484561198186272918552881581518556700155102178004232394111477519894400420535469413849121883504388185680217509152 | 10118114828666638055155631713562569118328424505311511622094287662868771227684340184451814707336828383539446550426461413271776319365516875404061224491047897 | [
[
15.5290817998129,
1.647107857259375,
2.689715857813689
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
0.2009192055234841,
-0.3581729376732723,
0.2374532383461882
],
[
5.099410323992276,
0.6714906018809221,
0.01885254145659088
],
[
2.75753612305364,
1.38248280681383,
0.5908174256479252
],
[
3.84016268669988,
-0.3295521754619658,
2.503454913422736
],
[... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8218_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004161970761516122095460 | 10041619707615161220954605252771543053522486236630864473416008356776281440469948739065905304997756194674545749479899466538607304451361322990311513637463014 | 2025-04-16T20:16:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.136661 | [
[
0,
0,
0
]
] | [
[
1.085542842914428,
0.3597924153965663,
-0.3054648071629703
],
[
0.3597924153965663,
0.830792325323108,
1.085913624343447
],
[
-0.3054648071629703,
1.085913624343447,
0.7043979914016938
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1021866878401539318848164 | 10218668784015393188481640646945377965260095202932002042039154804142613227621629413498341035948141093514807524448107510435257687204055139531064652736808128 | 10218668784015393188481640646945377965260095202932002042039154804142613227621629413498341035948141093514807524448107510435257687204055139531064652736808128 | [
[
3.137437542405705,
0,
0
],
[
-0.0884195668315009,
3.152495033569082,
0
],
[
1.566068020998049,
1.463900643104361,
1.587416242647463
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/477_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004130550198579659861875 | 1004130550198579659861875625491577807621319206363936756674325636098585019970418473510147961716683680256627153597088611877586344060315778920216758417368663 | 2025-04-16T16:48:31 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.303116 | [
[
-0.2857169004026165,
-0.3864933921199747,
3.267719460014598
],
[
0.09485476972551238,
0.473573069662818,
1.77889951597646
],
[
4.430039407951764,
-0.6754048982565203,
-4.000751754143006
],
[
1.510915533569565,
0.9411242639453872,
-0.8167211168138445
],... | [] | null | null | null | null | null | null | 7.04146 | 3.341199 | null | CO_1113777489699062737918696 | 11137774896990627379186965933809151814087264652827013684802089610343579910503199775084709616314843646639300986789576719722313340563736378548024116241024681 | 9752207339685588131545279556777174864774153239389533310892740793260630908062273186915185797631830363491667142852221324058342549918941154027589366951724858 | [
[
15.58119319383914,
0,
1.349370914255528
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.005366830414653773,
0.131161630133852,
-0.7934676713051533
],
[
5.084692072855109,
0.8309608642019649,
-0.2561739697925953
],
[
2.351538301685306,
2.028021486689647,
-0.3832195696084332
],
[
3.737068138734556,
-0.05423041418996766,
1.983080253217382
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4912_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004190926833574330512295 | 10041909268335743305122951627255334892687632047767300362883978154637854272657654265037834126556859619506851569139771155518436124752347186427200108742973000 | 2025-04-16T21:28:46 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.100988 | [
[
0,
0,
0
]
] | [
[
-0.4463482981775428,
-0.3770843077879258,
-0.6931413086872975
],
[
-0.3770843077879258,
-0.5615566453058335,
-0.6740595036184758
],
[
-0.6931413086872975,
-0.6740595036184758,
-1.758585213791691
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6916873981458437534796956 | 6916873981458437534796956272767656488294845797858238702717384171305120752582785443768186503022736295767043093048146837705960323146538502038186740403440417 | 6916873981458437534796956272767656488294845797858238702717384171305120752582785443768186503022736295767043093048146837705960323146538502038186740403440417 | [
[
3.159725404127717,
0,
0
],
[
0.1285242299300803,
3.172445625110511,
0
],
[
1.740948314509706,
1.679444349757768,
1.665393898672197
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/807_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004126557204541320192395 | 10041265572045413201923957721826181776258395150490355334653739897137873387033943056088074194110060235284697311866710902225690986117981010523406695074231516 | 2025-04-16T16:28:27 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.127238 | [
[
0.8495924119343691,
-1.203768716138153,
-1.112106691537011
],
[
4.740055742445477,
-0.3353550749051769,
2.697297685663082
],
[
-2.84930289543525,
1.464398973250488,
-1.556662529232429
],
[
2.012414332900116,
-1.374044969923895,
-0.3502045283279121
],
... | [] | null | null | null | null | null | null | 5.464065 | 2.588279 | null | CO_2341173869092976207081252 | 2341173869092976207081252729093688655904336813189160203597727991942177642727256530753787330018417952420118241008585822169018441648680549529684598688883564 | 12968687759460740740183051729558521439979099104706836526371151390895688470713726438972528119528165135632996118786429631446628315206693221833107451437708459 | [
[
15.58119319383914,
0.2754391812810703,
3.598322438014741
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.04335852334998012,
-0.04729038365376479,
0.6057225367995288
],
[
4.908104569211549,
0.9442644329560614,
-0.1241857995948832
],
[
2.597088690657099,
1.670681789080752,
0.4218335425918385
],
[
3.72885473809997,
0.02687640207653319,
2.418822926883872
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5214_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004078554939796283098620 | 10040785549397962830986206353369573283845621866174916836645439393002680313956600266438393778587565592501381977688737319468938863228071736264910985795765333 | 2025-04-16T15:09:30 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.056499 | [
[
0,
0,
0
]
] | [
[
-0.1896299562006452,
1.334849894039299,
-1.282851120302591
],
[
1.334849894039299,
-0.2443194259554141,
-0.07602608548081934
],
[
-1.282851120302591,
-0.07602608548081934,
0.09854397345470547
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_7393506683289684245762472 | 7393506683289684245762472269825301925300571797554714904408703108068473381424216438886612561527440799057938585389999017576376542237909728343199454155438119 | 7393506683289684245762472269825301925300571797554714904408703108068473381424216438886612561527440799057938585389999017576376542237909728343199454155438119 | [
[
3.180500745732868,
0,
0
],
[
-0.3188374946341247,
3.228039309405808,
0
],
[
1.591817472987512,
1.567727081126232,
1.590250362866433
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1306_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004202356264415245276428 | 10042023562644152452764282454890204235748611203423373838021764855463359843618379803114709179434198282838151622238936359528469310094466188122431648526444805 | 2025-04-16T21:13:01 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -124.999625 | [
[
-6.453359110066818,
-2.134337713947082,
-10.38060823428387
],
[
1.92724504950266,
1.145247503643582,
2.660521290934552
],
[
0.4526330927949727,
-0.8529996134278257,
-2.052203556709382
],
[
0.5366819053161154,
-0.3606118169517675,
-1.750884628963775
],
... | [] | null | null | null | null | null | null | 15.287461 | 4.761032 | null | CO_1269120963734941895243764 | 12691209637349418952437647863329283603436965905905265071701691543482152305059840618882303419683158289024564144282456917376337866944778730104261503754134446 | 1925692745407434123390413997048665396287885334068017761938652527187285874921336737006976611490985631681311257518011314601663204842628635115837234898886252 | [
[
15.58119319383914,
1.928074288967494,
3.148532123262898
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.0662633851196629,
-1.383266266874362,
0.9444953829739049
],
[
5.135820846805436,
1.088038184064355,
-0.002468050190687077
],
[
2.606480251382713,
2.349549211531624,
0.3847313197252346
],
[
3.81179684450827,
0.3953181405431971,
2.546376676738971
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6396_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004335611902942040067432 | 10043356119029420400674327590150848176475723689646708536515947773079829800607570448617666996010307972343807597602139031755397806905416295197823443078470381 | 2025-04-17T18:37:27 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -132.915363 | [
[
1.198975187926494,
-0.6126992623065789,
-1.688882466945887
],
[
0.3561199099461663,
1.07083420550946,
0.855255556896162
],
[
-1.648837241207768,
-0.9481341679286205,
-1.770048489760498
],
[
-0.4138643940197501,
0.1596882904154318,
2.419510041124666
],
... | [] | null | null | null | null | null | null | 2.59821 | 1.627418 | null | CO_8010872110248790805621580 | 8010872110248790805621580880105921942095993135900511902098601375223516324792164602392458833758524655039550929354641106366229531399650218338140821754856426 | 13154537254314363575272485379939467883069098771674153177643852613254473939610543912533751911093195963397759452308517335892479909413410895452055921709074248 | [
[
15.58119319383914,
0.2754391812810703,
0.4497903047518427
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.04051239313008151,
0.007659890591820925,
-0.1040232580370783
],
[
5.217442673111728,
0.7589496886382144,
-0.1223919094562829
],
[
2.704181978931375,
1.835594331822278,
0.002662980205748039
],
[
3.973267326983854,
-0.09276744716742828,
2.05892219907710... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5080_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004330596224032089381978 | 10043305962240320893819783847723887135220076901146805205617509206446636981782017488484956132889511108171998037523535765195691444425136022271655704421401257 | 2025-04-16T17:06:11 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -514.327668 | [
[
-0.5099824034642024,
-1.64722693003762,
0.6745516116813649
],
[
0.7228608925874189,
-0.4736970975495287,
-0.8774187903511889
],
[
-0.3746084094114491,
0.8744576185533407,
2.456839053958026
],
[
-1.527526902985598,
-0.4665600192307024,
-0.5908020452950579... | [] | null | null | null | null | null | null | 2.674712 | 1.237581 | null | CO_8692357516576820553377884 | 8692357516576820553377884405737360561665502528016506526942686764587934663157231964924579847695966496817717511143697299375825324662149223517882323506894941 | 10831617475717164413938099209353011655888354122167611796712564374304042355861667746776639295787660962510475021167286405552231656390347144857108607890689446 | [
[
13.4937094325553,
3.598322448014742,
0.6360995491465272
],
[
0,
8.995805615036815,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
0.1049815781111203,
0.09939578767954924,
-0.07094698548152877
],
[
2.2542242941666,
0.02859475220929697,
1.659221898195334
],
[
0.158946222280554,
2.217441441324671,
1.320196972001482
],
[
4.606066085875355,
0.01144013088389095,
0.04840226373967127
],
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9308_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004581586062337913010649 | 10045815860623379130106494312680210170081055244748282946106788180751634066311644566628017485257996131817350467076185950131975280561827082475014671799512873 | 2025-04-17T18:06:06 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.087746 | [
[
0,
0,
0
]
] | [
[
3.006581681235903,
-0.3353837290994668,
0.1714878981650252
],
[
-0.3353837290994668,
1.519080714836035,
-0.4657195694984309
],
[
0.1714878981650252,
-0.4657195694984309,
0.231290605605171
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_5463391751780460078823553 | 5463391751780460078823553603816192887196161233049697015973006553203064287018303799223105991379178700760652564388016895809886408407762974995346692442393888 | 5463391751780460078823553603816192887196161233049697015973006553203064287018303799223105991379178700760652564388016895809886408407762974995346692442393888 | [
[
3.001706571918815,
0,
0
],
[
0.07199413556243398,
3.125835011509266,
0
],
[
1.522664627644603,
1.606398214114054,
1.637445816512864
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/44_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004510919548186120805815 | 10045109195481861208058150087714514470994803842618957487902117075578185161326960179817150713464506386015266938521411868932830285876204188777517698688905059 | 2025-04-16T15:42:34 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.554174 | [
[
5.619926385471203,
-3.1092132755106,
5.055142350786193
],
[
4.708186854924506,
-0.4464460086125091,
1.382464150549347
],
[
-4.519184124367133,
-0.2299035740991327,
-4.953540865609764
],
[
2.583281544113459,
0.3066478570980128,
2.731963424056116
],
[
... | [] | null | null | null | null | null | null | 8.333042 | 4.291502 | null | CO_9942012973999189999786990 | 9942012973999189999786990640410198431966887714116564583283986886009385639285538713143230943085266914648694799739684448900105198852507230418546732817073212 | 11468013583213684785761262317300615030037345947611465746159219475534001920555042865549971986177303103619697788801719082164185251608210102678534344709574505 | [
[
15.63295833783864,
1.658125628110634,
2.707707809203789
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
0.1650762727541759,
-0.2585256899742947,
0.2859858020959267
],
[
4.990545385581117,
0.8095521725478796,
0.0119885509262635
],
[
2.751653352599124,
1.60111086370554,
0.4905575379016139
],
[
3.790110472832731,
-0.2167938367499949,
2.413961636508279
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8716_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004753810657796615282418 | 10047538106577966152824182358981421196048958939359069843784017779703973460584013039468153202848594540891635629001765937384156583817895687564695104093213113 | 2025-04-16T21:30:02 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.937452 | [
[
0.09843064217995143,
-0.3272036325414522,
1.774728016922988
],
[
0.8208735403822983,
0.5576018073848307,
-0.3899601383077742
],
[
-0.8680455111404952,
-0.4150845921971489,
-0.6980624915112041
],
[
-0.7798934874224048,
0.2625703833389701,
1.94808890457504... | [] | null | null | null | null | null | null | 2.777172 | 1.398671 | null | CO_3882941888375085819988408 | 3882941888375085819988408282971486477192378627469203943542780898912781540272362592445125137195899592777756572827842143180413869745505578108494934242586972 | 5288207137570415336163715125341043273597190831608306093172804529354230828463341894177470252036575804725545572657096612118993094984942054161860801763281001 | [
[
15.5290817998129,
0.5490359524197916,
3.58628782708492
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
0.1540733119040616,
-0.01292779099883113,
0.1767506236561634
],
[
5.197794611593674,
0.8866502085046526,
0.01060140081908845
],
[
2.718395000029506,
1.845933402621099,
0.01347248104091503
],
[
3.982915367729284,
-0.01017775078635666,
2.14891771603037
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/8025_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004714015847874829952512 | 1004714015847874829952512455444728297198888254154851178640787689808116968999616844600029602689312840664820668803497016854457415985303868170008208188356880 | 2025-04-16T16:02:31 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.551657 | [
[
-2.754143722272997,
3.7615108375317,
-0.9210230660041566
],
[
2.809262272918378,
0.3868114077189466,
1.424973380989086
],
[
1.375857279022864,
-0.8926638217659701,
2.095658406057448
],
[
-2.932874543258853,
-3.969107834451619,
0.2527821220889841
],
[... | [] | null | null | null | null | null | null | 5.886704 | 4.158666 | null | CO_4931390915161421345359024 | 4931390915161421345359024408770702213339509531240713537931177081675883382607407653726766240223247301081335900748582304243891282595585614610914224063205985 | 8524257307720922891870056630612580596477778795308355473160821698279459769280857432474612090508882121908448139671627833319772117162169780817332922402245380 | [
[
13.49370914255528,
1.349370914255528,
0.6360995491465272
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1328421502636928,
-0.2267042175156939,
-0.1251261096675336
],
[
2.135003354955314,
2.206206270456616,
-0.1872419844667502
],
[
2.192233279377031,
0.06734528520325311,
1.389854367383374
],
[
0.1398627608061215,
2.375679453550507,
1.43763932107535
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4090_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004716346702947871949116 | 10047163467029478719491162741712931074970299947439843966616453546368798085083510129658740214484579285314724463824967425161240266453035148038908813837557228 | 2025-04-17T18:48:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -587.535623 | [
[
-0.7663421411614472,
-0.3274422617276238,
0.2693563547021023
],
[
0.4716606682996394,
-1.188837940620989,
0.413737028744081
],
[
1.228313878992055,
0.5611527747424637,
0.431564918227735
],
[
0.1957464513691393,
0.04594264909834219,
0.5684117793165387
]... | [] | null | null | null | null | null | null | 2.393397 | 1.219228 | null | CO_4297763396738079534717664 | 4297763396738079534717664361861458836452264063909031829746056440202579197754304170184152062847729926290106207611266035179499686728627603816554714834011577 | 498261841547749750480075071194173126037931810044898439255315312089323982800266484337677362166632050824620978523497905502166537645831791490060105256420830 | [
[
9.519889831630064,
-0.000005422419660337252,
-0.000001070366112619053
],
[
-0.000005422419629157166,
9.51988997141216,
-0.000002246924139096217
],
[
-0.000001070366097679527,
-0.00000224692411919253,
9.51989127447242
]
] | [
[
1.60916316432768,
1.604776723988774,
1.52894656812996
],
[
-0.04906920379120054,
0.09007391695931982,
3.085917058425113
],
[
1.515071397057932,
1.584963182457933,
4.689369632311581
],
[
0.01494471115466306,
-0.01414967109323642,
6.347774690443804
],
... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2273_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004652761107893513090579 | 10046527611078935130905798395887586622956627437144129127075214198901389658285722776055927166156581575692215935782176862113182128679886460072733645882947000 | 2025-04-16T17:19:09 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -1,430.77414 | [
[
0.3881518378585164,
-0.0227858710783217,
-0.0420429839616717
],
[
-0.2615002422603596,
0.8027743534757086,
-0.3136304005824262
],
[
-1.007077468396618,
-0.1025635098723163,
0.549219542021917
],
[
-0.5057267142766254,
0.7117510087016881,
-0.60835442554528... | [] | null | null | null | null | null | null | 1.640642 | 0.787855 | null | CO_1316974446402494437339637 | 13169744464024944373396376029149473630918684633387828647751353259047702985581562768282904366022193165458099576565456836693188066492385899259525296564046735 | 6579044174152005141521247710984351011543080379129491437702524206705107289984232060750960482689142752604468172584928829400075681638565953724613841021185239 | [
[
12.72199597962937,
0,
0
],
[
0,
12.72199597962937,
0
],
[
0,
0,
12.72199597962937
]
] | [
[
-0.02106054162718632,
-0.00755052058337074,
0.0108822708407895
],
[
1.608094124245084,
1.539597278952858,
1.611518594509666
],
[
0.03208930247929398,
0.004105800317223659,
3.162651884353823
],
[
1.596966623385347,
1.533162998455731,
4.818500572288536
]... | [
true,
true,
true
] | W128 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"md_bulk",
"md_bulk/2006_md_bulk"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004820923255253545658924 | 10048209232552535456589246733586334934527751121934840164736343640052363421559284447723420242417233410039838033687615801798707337573646540274097813145311832 | 2025-04-16T21:57:13 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.116151 | [
[
0,
0,
0
]
] | [
[
-0.4612530538081991,
0.003205948044420181,
-0.6064159626858588
],
[
0.003205948044420181,
0.186217523776655,
0.7792652471818519
],
[
-0.6064159626858588,
0.7792652471818519,
1.570580973270582
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_2004315493246759276213383 | 2004315493246759276213383436024870636766367959973430184682392529274030793932841738491064184232060536075847326265100494248125170370501534268553218509092712 | 2004315493246759276213383436024870636766367959973430184682392529274030793932841738491064184232060536075847326265100494248125170370501534268553218509092712 | [
[
3.271833752789468,
0,
0
],
[
-0.02798082216186325,
3.190198796482162,
0
],
[
1.694897380951705,
1.500347735920348,
1.527125807989284
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/50_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_1004815335412705936003092 | 10048153354127059360030928509141475068772115448016786685512727484238918528992782868865421346742198002875734609261937837044894721176009103383405811544702062 | 2025-04-16T17:18:25 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.030848 | [
[
-0.9557154751420588,
2.736907018525939,
-1.173166549039226
],
[
-3.219313947745968,
0.8621639918003885,
2.842334332722182
],
[
-4.72601428329385,
-2.263270409136854,
2.6268185663765
],
[
-1.056612890281367,
-3.105839178430689,
-1.155244717117252
],
[... | [] | null | null | null | null | null | null | 5.861551 | 3.88172 | null | CO_9697906196505133239203121 | 9697906196505133239203121921473387645347541208611442888252412384942098526851614675899837570032408901900781669123970903135817536674628904302197743975634088 | 8765978924046342907689547224760917145472933646969561012175833733145551598270941830875919766057072747361256163077395908282409556721692506214868235525556985 | [
[
13.49370914255528,
4.048112742766584,
0.9541493237197908
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1775663437191878,
-0.2677147606842636,
0.1243551896079705
],
[
2.4142673765319,
2.18235912861413,
-0.1350729804360519
],
[
2.489693702359513,
0.07446841575360275,
1.451174222121088
],
[
0.2038201157476151,
2.312642788680149,
1.700077031351896
],
[
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4708_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4966707600287976455704556 | 4966707600287976455704556241300358798585787556046093944880870382062932776002989911885450229331989725915189593164140979203653176715227512619794867704026181 | 2025-04-17T17:45:49 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.381564 | [
[
-1.970013434015204,
2.148154850948871,
-0.7243660796549157
],
[
-3.414457134102554,
0.9554102510045744,
-1.269750615069922
],
[
0.9651409154975372,
-0.4374116702852805,
-0.6953033001483186
],
[
0.6019719772109612,
-2.99626627595376,
-0.8310149781688289
... | [] | null | null | null | null | null | null | 7.027522 | 3.888888 | null | CO_6661488465868471826521797 | 6661488465868471826521797652407733544765141551461464547665080582955038351152565083372427849200428911942908275721362392050694693555322338093981394823698689 | 6972013362667440031892969272648178178589883261160914239732595571148781686230507862037205558761664997533849899053444407937278057272391789230521907416652419 | [
[
13.49370914255528,
2.698741828511056,
2.226348422012845
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1976474252706987,
-0.1587825622679092,
-0.04023472310862807
],
[
2.428664627644265,
2.122822064014159,
-0.02239375173019326
],
[
2.278536486045016,
-0.07593210586669075,
1.579174472010684
],
[
0.1041042580433365,
2.330075550027043,
1.577152901854493
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3715_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4969883594946713218235557 | 4969883594946713218235557524926197027096349719594183288046483675884995224150609326604098595449894330738806766281207742413186864056867316419006106547973484 | 2025-04-16T21:29:37 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.108751 | [
[
0,
0,
0
]
] | [
[
0.5722920155985551,
0.3064518185292667,
-1.415813853150683
],
[
0.3064518185292667,
-0.02319009905587836,
-0.7232413164026579
],
[
-1.415813853150683,
-0.7232413164026579,
0.3253420339695796
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_5204073225660389784791415 | 5204073225660389784791415788069990564204278871138597071247320430751651177501478117066666777676188814247313511522007188474946848288715679518216403798827359 | 5204073225660389784791415788069990564204278871138597071247320430751651177501478117066666777676188814247313511522007188474946848288715679518216403798827359 | [
[
3.135852272283223,
0,
0
],
[
-0.03108356240158816,
3.218137718640788,
0
],
[
1.701712241478236,
1.675965269488966,
1.588984662768642
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/652_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4963460782375309763460157 | 496346078237530976346015726561996834507424086899926677728977857972769629230866867550425840261115715529861573040492756801670694034431993366255923143798245 | 2025-04-16T21:14:40 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.099496 | [
[
0,
0,
0
]
] | [
[
2.374442153889607,
-0.03630610257526116,
0.1598168769138069
],
[
-0.03630610257526116,
0.8972034586321824,
-1.050213840107975
],
[
0.1598168769138069,
-1.050213840107975,
2.076668220641468
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6537219397138219084244447 | 653721939713821908424444701729076260674049352887895026247440820490544131446734293322999879874217712280511106118766776344115993914151859206009456284331784 | 653721939713821908424444701729076260674049352887895026247440820490544131446734293322999879874217712280511106118766776344115993914151859206009456284331784 | [
[
3.074042707507673,
0,
0
],
[
0.00139635010788525,
3.209673007986785,
0
],
[
1.522409587624897,
1.705592481778033,
1.547790449585882
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1364_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4965421840113183323708579 | 4965421840113183323708579507643993080403729028797764807335822121886749362639885244587092231515336955922472363355944123262573558007185075404584545071959942 | 2025-04-16T17:09:36 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.646971 | [
[
6.011731639429276,
-1.129810051609595,
-3.100893948412357
],
[
-0.590013301955447,
0.06986079836569856,
-2.733982171231457
],
[
-0.4044977657724863,
-0.245138101045393,
1.758094932045626
],
[
-2.096090425180749,
-0.03535887634488258,
-1.058288622829396
... | [] | null | null | null | null | null | null | 6.920245 | 2.748483 | null | CO_4434868020126071387702516 | 4434868020126071387702516060838788266418191838737687632267459922454514271300757375407495271048879391278601058040686650764615682965161517031287013550448458 | 13049278680851170671755122808205610430860052888103603350582652801945487759566908312425385750167730584809426689472314190736024507112319649963927890884063500 | [
[
15.58119319383914,
1.377195926405353,
1.79916120900737
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.1877651645071723,
-0.3992198908446553,
-0.2887336123082289
],
[
5.268799007079639,
0.8990985194664383,
0.1196294592428498
],
[
2.787931005402019,
1.792469518490355,
-0.1480448314382871
],
[
4.109070277476305,
-0.01624651125524318,
2.301798687842308
]... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5927_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4965483796332708574310003 | 4965483796332708574310003517574641544057340795902832289703582019365232670305208630069297038702587078779291950052622579059892092328072281572738073271758603 | 2025-04-16T21:43:25 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.063493 | [
[
0,
0,
0
]
] | [
[
-2.516806752756697,
0.6336587622086792,
0.8577726434622772
],
[
0.6336587622086792,
-1.18347000452912,
0.2380611452867159
],
[
0.8577726434622772,
0.2380611452867159,
-0.8882525738823266
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6549419273685821299066501 | 6549419273685821299066501877727007262935521503394626527087219161589517250470005455156121772290734418883301896930938135653817811320152004187030704955321819 | 6549419273685821299066501877727007262935521503394626527087219161589517250470005455156121772290734418883301896930938135653817811320152004187030704955321819 | [
[
3.36913476030717,
0,
0
],
[
-0.1691854930716638,
3.202360177421778,
0
],
[
1.481775524485416,
1.596303673334126,
1.582937372301415
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1352_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4948715718979477605513663 | 4948715718979477605513663088403930933558054436109291132407021244013954519541844105956113070271175081665667474938264182275367447095978869770708112114909538 | 2025-04-16T17:08:48 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -129.605535 | [
[
-1.909393314483783,
-1.624801525274988,
0.01458715845454164
],
[
-1.853392149793252,
-1.339794704909839,
-3.531125560655546
],
[
0.507834405801893,
0.2558108367162403,
2.764568001810647
],
[
-1.643658406403491,
-0.9720799307697768,
1.566297709208499
],... | [] | null | null | null | null | null | null | 4.207013 | 2.511748 | null | CO_5221671982645819144177454 | 5221671982645819144177454629218721288343564421735477808959722678321396797414957215911063956043199540887434419605595624384044922543561463978630443617503163 | 8722525884142359220662118754172835786406846733558611952620055408376782537919756376056505023722870193238476201882924777263390811823893872918182526869423339 | [
[
15.58119319383914,
2.203513480248565,
0.8995806095036853
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.2139286165286214,
0.6268662284331397,
-0.5462594522052727
],
[
5.275108107567093,
1.389810477379983,
-0.02506229193637083
],
[
2.676795466815429,
2.326755459770527,
-0.6210035679801768
],
[
3.986436598001343,
0.5175088999839386,
1.845414572581012
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/6498_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4949855158904612201461736 | 4949855158904612201461736135285895428215822915308047761063082539701750528751430683477196634645907080809885967162866725298028982675513943675993708686431040 | 2025-04-16T20:28:32 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -131.132095 | [
[
-2.724247392998591,
-1.038600660828074,
-0.5256537999031342
],
[
0.7712234822469688,
0.5176844849330446,
0.03365168215199845
],
[
1.973528317364415,
-0.4089773663897414,
-1.956033187858188
],
[
1.475545085667361,
0.8694431570753252,
1.002656543554454
]... | [] | null | null | null | null | null | null | 6.487945 | 2.899521 | null | CO_5040094534540420017437611 | 5040094534540420017437611319160498277302592728714268954683868667156380708243235675939712465466541764520425998298987269877010297401498842583236650134376864 | 11398302041797714714476575894130558120784097086783426407747567383037581847348639193294031971448645562098437969875469214708381891225111431795912899212859370 | [
[
15.58119319383914,
0,
0.8995806095036853
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.1304267000770696,
0.2832147618818298,
-0.3655838482458564
],
[
5.115664335248097,
0.8248287537281837,
-0.02676001206754064
],
[
2.501237213251391,
2.0164964957992,
-0.1612610424594023
],
[
3.777091501826855,
-0.02253462174107718,
2.087547461288761
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4892_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4949535135280153745501866 | 4949535135280153745501866066696150617650754277902831644075444348958416727162571278204677600799628094495943285199500512996227508660309954023118007115005927 | 2025-04-16T15:41:03 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -513.187823 | [
[
0.3347638332842124,
0.8306323149790784,
-1.557674416011262
],
[
0.7773036516527654,
-0.1915373979450215,
1.642896646911212
],
[
0.1375604875966809,
-0.5775245577671647,
-0.1167403257512711
],
[
-0.6263929804784544,
1.516399030906899,
-0.1520065536808633
... | [] | null | null | null | null | null | null | 2.537575 | 1.348465 | null | CO_3166040444990471356082468 | 316604044499047135608246853467850478930655110621785504805123622741692671623048532932584494364970277933505606903326860869115175672861426491737698531784676 | 452063958670303553926148137598550752813336533534258825656371031387374908250951249482933603912694346022462482125116418839741115733426919156666577336123065 | [
[
13.49370914255528,
1.79916120900737,
1.908298647439582
],
[
0,
8.995806085036854,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
0.0008816100681152398,
-0.3582886876822155,
0.02640288203994793
],
[
2.26662503512471,
2.126907854329837,
-0.1769513036716684
],
[
2.361208382432439,
-0.07825958604651723,
1.472124593739762
],
[
0.08057456622537797,
1.882996435484674,
1.466614593314047
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9476_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4952808447600808296464145 | 4952808447600808296464145686827993481414822508684580046797155770695904542970752528501896658263949487090408849792008604886106765700854250336003883660097338 | 2025-04-16T21:56:50 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -124.527224 | [
[
-3.450683415316958,
-4.867262858355377,
0.8473643511876947
],
[
6.100550546256335,
-0.03966837716263343,
2.034317434098635
],
[
3.716679353921463,
0.5133711433491532,
0.8586628608526079
],
[
-4.779175292384901,
4.299464925595202,
-0.3801627278377577
],... | [] | null | null | null | null | null | null | 8.349221 | 5.24151 | null | CO_6787190871346843672093054 | 67871908713468436720930549501136681152553364008714024546799952008974578734924166358104688974976157163405708153019165396557386672110981781072501655646285 | 580644811103208334544665500487131849300874038906284488638381355457881051350385011667716041920599660827791105378800280976483933754312160203724248209329326 | [
[
13.49370914255528,
1.79916120900737,
1.272199098293054
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.2319201179186865,
0.1150550288894185,
-0.03300403254996814
],
[
2.066213009640412,
2.23324318254555,
-0.1549059319683918
],
[
2.134276154899128,
-0.1659015428179381,
1.478714814248938
],
[
0.2537059196019081,
2.005686144963966,
1.54794793959805
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3100_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4960480691068834043105883 | 4960480691068834043105883262342252037684524232299276267967306061468555220937064980116706611627963820272264928454772163582726287062147621797923908644001252 | 2025-04-16T18:56:50 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -588.111393 | [
[
0.08396840726225088,
-0.3480949410149533,
-0.9064648210187123
],
[
0.06631131379443726,
0.06192885669350073,
-0.1543083998096032
],
[
0.7761717070555032,
0.2378498579966084,
-0.4777611191863902
],
[
0.5549273423284504,
-0.6134654735002226,
0.806180636886... | [] | null | null | null | null | null | null | 2.006528 | 1.125595 | null | CO_9870425732570180308591826 | 9870425732570180308591826553469035086513206135838803232844428295151067505969061262622277310779736044311732977355380594385493279498070688256694812740531763 | 9864172750447897475716518404221801263328504804654216170666595030559162731338916105285891256157329086818540534183463041921705726171534005067682419036178865 | [
[
9.519906743220362,
1.328668182405732e-7,
5.753578073852857e-8
],
[
1.328668187550152e-7,
9.519906548245165,
-2.345306491009184e-7
],
[
5.753578112371097e-8,
-2.345306498341475e-7,
9.519906482100183
]
] | [
[
1.559968410526779,
1.587852662681182,
1.649652827456005
],
[
0.01393498107664897,
-0.01945474150311848,
3.160771134208512
],
[
1.556742340277525,
1.56580477097771,
4.795767500532125
],
[
-0.03167914244760406,
0.01567843121135198,
6.319222678237807
],
... | [
true,
true,
true
] | W53 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy",
"vacancy/2561_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4951357892037476024682773 | 4951357892037476024682773108190363754238586051649764963137071455746595969709018997526952093824476793902059842597381115028012188353908686912975269896785635 | 2025-04-16T18:21:24 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.075942 | [
[
0,
0,
0
]
] | [
[
1.530144824078121,
-1.069645434881643,
1.13567241619882
],
[
-1.069645434881643,
1.06078492560445,
0.3507603369326698
],
[
1.13567241619882,
0.3507603369326698,
0.9047829972949231
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_7770912584856937427295702 | 7770912584856937427295702741712989990132221410716061850734326273924618838717086006614458828937954754920329072152797378257546569634166218638951268488803959 | 7770912584856937427295702741712989990132221410716061850734326273924618838717086006614458828937954754920329072152797378257546569634166218638951268488803959 | [
[
3.09701867928285,
0,
0
],
[
0.2434597888102682,
3.16681129467519,
0
],
[
1.539920638977842,
1.518551887326843,
1.592814993064583
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/347_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4964188524871281235780885 | 4964188524871281235780885601401432933005804729139355655845017416801344618170636508350221819112604487890241311735455281348358330188445223134603695728654446 | 2025-04-16T21:51:46 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -128.790223 | [
[
0.1879934125882891,
-0.2137653259768895,
-0.1815761272447547
],
[
1.012518307385256,
0.1179475185642824,
0.9680054010180953
],
[
-0.6280047604449066,
0.1305079854963491,
-0.3514292156255089
],
[
-0.5340767687024782,
0.2616766666415936,
-0.37178730663198
... | [] | null | null | null | null | null | null | 1.405752 | 0.757033 | null | CO_1270974587778211770299944 | 12709745877782117702999445308812408895542465554660366171568451824428868647733817539502672074433281160741086883363275018650940436088999740299731106190084300 | 8139942960876851739096379423296381600323651199456532854533669647707595775095346023692990601524720683795250864053525304419458484310600066953241578725421150 | [
[
25.5811839394413,
0,
0
],
[
0,
2.75439191675375,
0
],
[
0,
0,
4.49790223106665
]
] | [
[
0.1633242569718733,
-0.054736075688262,
-0.02719430428432214
],
[
5.169393221835561,
0.8869541914701804,
-0.04668156746638973
],
[
2.617432025042878,
1.830593372052025,
-0.004775743682199873
],
[
3.907190238526715,
-0.03964068246221746,
2.247641886110879... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"surface",
"surface/2226_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4966595604783404323129602 | 4966595604783404323129602110508511369761808065814207789160988308976017213392693697244231582196247045482446484193736052814262361784815512331287467442465669 | 2025-04-16T21:13:40 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -124.094353 | [
[
-0.7437068554601943,
2.170787659468556,
1.025236692768361
],
[
-1.571838620857716,
-3.444200933699121,
-2.721661894795944
],
[
0.3517094557184151,
3.157280646038785,
-2.336027723578532
],
[
-1.05409288011168,
-2.857155329201726,
1.070160471154863
],
... | [] | null | null | null | null | null | null | 6.304804 | 4.749078 | null | CO_8872552643689175436502157 | 8872552643689175436502157381053305730039415014713695635994625635112375760298954282868764687349613187358877676107357944079555781559749045161249896897751413 | 8460786636189756039216380225346047219642206334262606762186051751336966853772089578899335990061957006057022442269104188138962666724371818094781904571769178 | [
[
13.49370914255528,
1.79916120900737,
2.544398196586109
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.01913906147872831,
-0.430080483229016,
0.05880871454369774
],
[
2.321635689374961,
2.275827925835746,
0.5851159752074179
],
[
2.306592298212673,
-0.3107409940085703,
2.185860708884671
],
[
0.03038822234786458,
2.102169912418525,
1.627850195771484
],... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3138_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4932134738935019671581848 | 4932134738935019671581848727156393261272532472123575460367128763201215503572169027636557086197220085797597789618054228774184228321963685980233329254723798 | 2025-04-16T18:56:42 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -126.753588 | [
[
-0.5891948294425347,
4.061258952113833,
-0.08376514416307605
],
[
-1.50187815937014,
4.360869608940494,
-1.547022116464432
],
[
0.2372307588204406,
-3.064152655500718,
-0.9482458749658422
],
[
-0.08823420584644318,
-6.008266612191415,
0.3001874964235508
... | [] | null | null | null | null | null | null | 7.103465 | 4.203403 | null | CO_9274727970462613311685902 | 9274727970462613311685902203733141641968639581037708892860380065893473697758917327912604724160091187877542336546367211530138811572257795159255195429418531 | 3828525267879642267927615625608860299528224723078232434644576040263801071339614188409793822856283511051913915857269279863454441627997405557848547101024861 | [
[
13.49370914255528,
1.79916120900737,
2.862447971159372
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1313481801482652,
-0.2766578713752291,
0.07644910590663534
],
[
2.385141774281588,
1.891492056141066,
0.1267612897938715
],
[
2.308507448360642,
-0.01885036145642266,
1.67207856918867
],
[
0.1863462943975472,
2.384252634212891,
1.631230666032667
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/3633_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4947698447481448689968238 | 4947698447481448689968238451488010577979799873879102569004734118738775831331232076001478676635953900875266726179438495013412199310900709481815733201514052 | 2025-04-16T17:31:19 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.062047 | [
[
0,
0,
0
]
] | [
[
-0.06992349761564408,
-0.7799730657764297,
-1.453593747827876
],
[
-0.7799730657764297,
0.3149317949245435,
-0.2253379350550599
],
[
-1.453593747827876,
-0.2253379350550599,
-0.6766282507805316
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1014949939938070615600037 | 10149499399380706156000372889426022621841919500388171777241379493109275612660924903447757202613860379450473280781145100421027366044602997754296185928225377 | 10149499399380706156000372889426022621841919500388171777241379493109275612660924903447757202613860379450473280781145100421027366044602997754296185928225377 | [
[
3.163781564441105,
0,
0
],
[
0.222394317182701,
3.14878998328282,
0
],
[
1.869791804464454,
1.63979568669442,
1.639578526677641
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/608_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4942885026577627840390867 | 4942885026577627840390867969922492937518477010429648468054222587471028684360003994939189329135305152599106603132997112380736298643946468289084417936341123 | 2025-04-16T17:07:03 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -512.818228 | [
[
0.2046872243104471,
0.5422830575782032,
-0.08734119427504049
],
[
0.9534538143423327,
-1.143056838845471,
1.097899411870572
],
[
-1.954477254938881,
0.299527146123413,
0.6867884797777024
],
[
0.2603158415721521,
0.2035336991830182,
1.649052103258466
],... | [] | null | null | null | null | null | null | 3.46925 | 1.492479 | null | CO_1293014827301495012981871 | 12930148273014950129818711810335727444724539940254920249014100545087058894913304835697254673201255423684400801824436595756709618138588473875366724057488101 | 12495904543322783264293245164308360438705570033304311761517754478706907593400531233950723229986404172570933504602673022812566316417018559787032296789034472 | [
[
13.49371004255535,
3.598323278014807,
2.544398196586109
],
[
0,
8.995804695036744,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
2.286641176671203,
2.222485171714361,
0.01841500142278579
],
[
2.179915168425305,
0.0586320045300448,
1.523700117724607
],
[
0.2429370187698778,
2.251203173933181,
1.536307118698653
],
[
4.483897346436313,
-0.03386700261664322,
-0.09989100771781101
],
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9089_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4942541835216084542227813 | 4942541835216084542227813413884746508864947787516875019238778244668286245495266747554270031629446959365960803357338281860810104134202755760355715533569445 | 2025-04-16T17:11:10 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -132.746481 | [
[
0.5946146405240894,
-0.5294136781933482,
-0.6479162458891877
],
[
1.186485171770496,
-0.07150619669760193,
-0.3553004126796454
],
[
-0.8746372251489066,
0.2656922615101724,
3.400889767253145
],
[
0.4284683609528104,
-0.2844819709122312,
-2.34896878782904... | [] | null | null | null | null | null | null | 3.521595 | 1.885706 | null | CO_1942905341956497651182620 | 1942905341956497651182620091436862741456631665505764075082128418456606736279974898428953956475514179567001863225440622025260581618214413040092073697827 | 4740710007250332110227534531626122216907063832255959347420399903496472961707794634680410106100511365280914584576624245814108379344523900683354108913146179 | [
[
15.58119319383914,
0.2754391812810703,
4.048112742766584
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.04867660376086737,
-0.04364635337221855,
0.207434166026845
],
[
5.124386675922007,
0.8630368266802281,
0.05060900391016965
],
[
2.610791721715827,
1.766300666468489,
-0.05303725409778126
],
[
3.86563654866805,
-0.0348115326896198,
2.385454094305719
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5233_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4943700905019415709021634 | 4943700905019415709021634927438046447121079463303384778745942243601494619600723740073670498228117464220111945309294694475165096072492351451520098900895600 | 2025-04-16T17:10:53 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -127.634732 | [
[
-1.946854340257078,
0.8555306686988048,
-1.52425466014905
],
[
0.5900721595337044,
1.692646330906867,
2.299652034071636
],
[
-0.8065552637487488,
-2.658270680275363,
2.477491044505156
],
[
-1.732687009523026,
-0.00989812709943664,
-2.3047312726529
],
... | [] | null | null | null | null | null | null | 8.270647 | 4.622281 | null | CO_1131300032237360402754664 | 11313000322373604027546648844408269896932080890619129237319223597684067986210441058710732731757661676966311031462301503997309395427351879530061898162849677 | 10142793171733748868530639251374648114428427418985032417422984908841503514200302839656962656585275567935395981709434767227863447312148448227132294710990356 | [
[
13.49370914255528,
4.048112742766584,
0.3180497745732636
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1360908105146918,
-0.05037431389203637,
0.1476221714056315
],
[
2.296149617405848,
2.221476151636403,
-0.1411293509039812
],
[
2.339751510774631,
0.1358157504934402,
1.427316270277767
],
[
0.1409196908877823,
2.276222665866245,
1.749853245197722
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/4667_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4943153726642086006556316 | 4943153726642086006556316159456591961956835776594354788979651062222521488845206312985570094621350847755978865216296774579004257832200105537787849747259137 | 2025-04-17T18:48:22 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -10.998856 | [
[
0,
0,
0
]
] | [
[
-3.382619406668557,
0.823599284971991,
0.2487474839677876
],
[
0.823599284971991,
-1.452486836044693,
0.2346549696594321
],
[
0.2487474839677876,
0.2346549696594321,
-1.606187211411564
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_9928353094253145548457123 | 9928353094253145548457123665157061871297182290743612130794976767965188696857585267811392204711770493986795911231357608270655912757491111543651971855095211 | 9928353094253145548457123665157061871297182290743612130794976767965188696857585267811392204711770493986795911231357608270655912757491111543651971855095211 | [
[
3.450981286630822,
0,
0
],
[
-0.2618542802314693,
3.170307254945295,
0
],
[
1.564213860854793,
1.562325160708867,
1.600000893619782
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/940_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4943033336521263072459142 | 4943033336521263072459142841601593335343267533780193316843197998612370772046322544727431303542246462976461969425599902253382840975030724055767452961609266 | 2025-04-16T19:04:44 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -133.355772 | [
[
0.9934737366456566,
0.1447438250736537,
-0.4243993994325189
],
[
0.09015001660327954,
-0.4839609109346585,
0.4427114921615515
],
[
-0.6725196977086493,
0.1843726225095861,
-0.6016248939983018
],
[
-0.3593670236927204,
1.015213324069026,
-0.06437247855043... | [] | null | null | null | null | null | null | 2.724017 | 1.419234 | null | CO_4257057830916476994984410 | 4257057830916476994984410259471243423538843197460980759476735349722401225865296011353501449587163476868155664075891963063685365667668335138926783515233645 | 1918263761294803940879566664923973875595219747624580522476068577678322425620080544854619567787315303852633814420842251841761084482842786966224063148292622 | [
[
15.58119319383914,
0.2754391812810703,
4.048112742766584
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.06474913500266842,
-0.08143824629210791,
0.1889890946017359
],
[
5.198857441675791,
0.923996821390139,
-0.02793103215801618
],
[
2.631523423317606,
1.792333968479882,
0.01956246151144114
],
[
3.927081823415455,
-0.1053440881391288,
2.248286353707821
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5226_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4945006061837653669963833 | 4945006061837653669963833348636545463798166249041242769963125525732284042803418550999001426344257692678665192076630841899430962314386731618776593367395387 | 2025-04-17T18:06:06 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -133.237087 | [
[
0.7087474884945422,
-1.217130865556229,
0.4422757053372574
],
[
-0.2843429259663588,
0.1000623114722069,
-0.3622086214168238
],
[
-0.05419269474615811,
-0.05091914620313707,
-0.2123987956747502
],
[
-0.9572674628425795,
-0.6410448257197011,
-0.2250664840... | [] | null | null | null | null | null | null | 2.124712 | 0.973681 | null | CO_2024384284440731482943644 | 2024384284440731482943644614763687897789667306054231158888688369339351008268650607367763433816057986018856174751222141278655301911528132127367427349792588 | 8040175797316839728156010662229350550336722900229753450738014955191073287158078455567299887163339191489515539101724563785720839549805344574318570315350695 | [
[
15.58119319383914,
0.5508783725621414,
0
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.02192378169388225,
0.01865306144117882,
0.02138642165236456
],
[
5.233489394351534,
0.9095289902723204,
0.006616090511174505
],
[
2.6509972648222,
1.850201942950896,
0.05720935442012747
],
[
3.99175752841245,
0.0448089034620399,
2.288459506811691
],
... | [
true,
true,
true
] | W12 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/5247_gamma_surface"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
PO_4945814326039957388069470 | 4945814326039957388069470039530522039636479464786359362414303233053196839811508075572225024134380773630653676683659947117141149630009768011553840453474884 | 2025-04-16T19:49:39 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -515.035137 | [
[
-0.3412675421489918,
-0.3465838631899773,
-1.228463148835686
],
[
0.4349109634686442,
0.506954545810917,
-0.3448422306858416
],
[
-0.7097110058380971,
-0.6744189137226031,
-0.4582628991404918
],
[
0.8402251008218204,
0.4812073260111551,
1.144113248896587... | [] | null | null | null | null | null | null | 2.187974 | 1.124694 | null | CO_4243574762890770924641660 | 4243574762890770924641660019859654486687008379212969679608157037720924130179098320924466357460569863983500704716046079508779766270936669294330977339327879 | 2048520941347163965461551637910992638744780081997044316866199909580512818342361993125226362659379654259390020712242406059176625221758613661838834936852221 | [
[
13.49371004255535,
3.598323278014807,
1.272199098293054
],
[
0,
8.995804695036744,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
2.318003179094304,
2.228676172192692,
0.07118400549984144
],
[
2.250385173869981,
-0.06545300505705087,
1.609492124353096
],
[
0.08813000680912883,
2.228661172191533,
1.556465120256107
],
[
4.486202346614403,
-0.02395600185089641,
-0.04134600319448817
... | [
true,
true,
true
] | W47 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9066_gamma_surface_vacancy"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.