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 ], [ 2.628033151050413, -2.187640647231669, 2.724162148311541 ], [ -0.4191115189472246, -0.01540752310561232, 1.073532076272042 ], [ 1.214496345673628, -0.383169025598765, -0.9101163112374794 ], [ -2.809399201481794, 2.311234768312232, -1.459073307132623 ], [ -0.706409324502122, -0.4388086301094782, 0.8724443593541752 ], [ -0.8444251552978133, -0.4083533777415851, 2.753470700925555 ], [ 1.463019396609588, -0.530004911396478, -1.115526313972059 ], [ -6.719736206981435, 4.477774833288504, 5.77594203862725 ] ]
[]
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 ], [ 1.289585399636361, 1.23033361505843, 1.919789688327406 ], [ 6.452414948528553, 1.950664000712827, 2.185310408842154 ], [ 7.702723525130295, 0.133077390281868, 0.05223878403608961 ], [ 13.0014202145199, 0.4804031171170597, 0.2746351012189454 ], [ 10.35974828041819, 1.832790031605611, -0.04642450358686467 ], [ 11.6469101098673, -0.1746227834917613, 2.176558198165937 ], [ 8.95639861199214, 1.02527479921511, 2.310274418497163 ], [ 14.58508912687783, 0.9488396433095523, 2.885224012919102 ] ]
[ 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 ], [ 0.3968530872670822, 1.275631717392707, 0.06983791365912642 ], [ -0.66354748093791, -0.7189450468003457, -0.4442555899306675 ], [ 1.248655626044868, 0.27416516582681, 0.4866786934495132 ], [ -1.193559207001684, -1.175172481484024, 0.4475115117551469 ], [ -1.796074145636402, 1.690059205029351, 0.09175020368862143 ], [ -1.472041618512388, 2.187811776154188, -0.0107066897260608 ], [ 0.3959479529641006, -0.3871747690091211, 0.007438312194273373 ], [ 2.222039046490442, -0.7662590243557688, -0.2897083023360242 ] ]
[]
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 ], [ 4.514469658798402, -0.04109504317509838, -0.01505985116355905 ], [ 6.745338111160476, 2.273464825653168, 0.01924884148721016 ], [ 6.66962868531099, 0.01214113093805191, 1.549780439739633 ], [ 4.581890314007477, 2.292967237159969, 1.570183761316041 ], [ 8.993872424887455, -0.08906417688130519, -0.01698982131267302 ], [ 11.15961150221748, 2.211768770886388, -0.01437226111043424 ], [ 11.09935902756224, 0.0855487566096953, 1.569355971252084 ], [ 8.811352370785533, 2.266200225091888, 1.61259316459269 ] ]
[ 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 ], [ -3.581191991701844, 4.119611886286992, 3.911404613993579 ], [ 3.571069900092469, -0.1683854722344556, -3.873781936233655 ], [ 4.71849446650161, 0.8478672730841547, -3.221704178820765 ], [ -2.228146904585429, -4.629011321475883, 4.074225926132788 ], [ 0.1699768332366259, -1.91287860797612, 2.080816803953214 ], [ -0.9815484825848093, 1.83101761064107, -3.233638804806661 ], [ -2.46449758355456, -2.044077350208397, -2.784056921868705 ], [ -1.587148756717825, 2.112066062631545, 2.305125265121887 ] ]
[]
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 ], [ 4.583613544140619, -0.1598248223484367, -0.3452433766743043 ], [ 6.66026784458775, 2.193837529500978, 0.2578381499211742 ], [ 6.635270902656427, -0.04819334372352954, 1.771278896853118 ], [ 4.545237751175617, 2.473892751138695, 1.222891834483461 ], [ 8.963513782541876, 0.09615210742893501, -0.2019566456036388 ], [ 11.26188578011943, 2.277754085984566, 0.2455008889679684 ], [ 11.27534138115904, 0.2433865488046094, 1.784014737837118 ], [ 9.027953017520602, 2.175952348119127, 1.38304945685761 ] ]
[ 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, -0.2636677506449888 ], [ -1.147399075757579, -0.5335568535431088, -0.2591237781523538 ], [ 0.1336307864190497, -0.1980235589482194, -0.003884075970809206 ], [ 0.4628716852736455, -0.785990799207184, -0.5753668260262217 ], [ -0.8536352100071555, -1.059430154220418, -0.2453294247777923 ], [ 0.5059433333642099, -0.5075894760134055, 0.6217572752865922 ], [ 0.3188165924304033, 0.9881876436452124, 0.02460003816972693 ], [ 0.5982267977241476, -0.2096482676865572, 0.31404356908217 ], [ -0.5517123782758945, -0.6842814845056988, -0.2162815398228771 ], [ 0.2252814511712759, 0.06439691165624918, 0.8549036560421915 ], [ -0.4683901578253262, 1.03186259339966, 0.3832304097578623 ], [ 0.7627741919061374, 0.235115223779599, -0.5813716945985097 ], [ 0.2261190570481885, 0.1716850896013598, 0.3820337142571069 ], [ -0.6437049070804882, 0.5420425828632447, -0.1569247443990295 ], [ 0.4024191769158418, -0.1202412726947099, -0.5983985422928078 ], [ -1.110260145347217, 0.4635839836275834, 0.02863291065172326 ], [ 0.2289399626454563, 0.6823604218923703, -0.2425153923818155 ], [ -0.7469136198004935, 0.1557404953517316, -0.2350742946231282 ], [ -0.2072420488094462, -0.7860115955094954, 0.1804894563056397 ], [ -0.03758040781112777, 0.08584992871700774, 0.1439596658610593 ], [ -0.101368677066914, -0.8465086057985535, -0.4690386080551253 ], [ 0.3884590828550764, -0.1596772254661303, 0.3118363272187909 ], [ -0.1406434969712825, -0.5580390349673074, 0.4982326324118178 ], [ -0.6008479729563151, 0.6981944894731179, -0.1847960182463425 ], [ 0.8552938051794147, -0.5947427671367308, 0.4257467025446566 ], [ -0.09959763503866093, 0.01343833163403873, -0.6234386590644789 ], [ 0.7861746393825184, 0.1544774389890486, 0.2155650452765575 ], [ -0.9840188118310497, -1.473683131695182, -0.6828864471396927 ], [ -0.2714466202510976, 0.232326076161759, 0.2666053087148044 ], [ 0.5027292713720759, -0.1723469844998832, 0.02788784423598217 ], [ -0.1027022023781813, 0.2309043018313383, -0.2667815616537459 ], [ -0.08968872509120163, 0.6014798414546585, 0.3036731440715575 ], [ 0.275147709334506, -0.1657178819090582, -0.3309571960326517 ], [ -0.1467829151900944, 0.01014604689911996, 0.567319269076145 ], [ 0.6794236898232037, 0.03931623680217494, 0.2379913372360869 ], [ -0.7553528861015035, 0.2493484074641776, -0.2845430644628281 ], [ -0.4879233923064263, -0.0337943858183826, 0.176601970729395 ], [ 0.4461193938923881, 0.3128514067600414, -0.2292505032180596 ], [ 0.3331579783573469, -0.4972591956751083, 0.1406662994536088 ], [ -0.4849609525721899, 0.6032153401903787, 0.1522859062488525 ], [ -0.03787673391286919, 0.7357668471997836, 0.4774377723113134 ], [ -1.013891359573804, -0.5126758412902054, -0.4680104160230635 ], [ 0.3737946489117633, 0.2353548638140983, 0.6072945892322891 ], [ 0.9888769687436811, 0.000839459211616904, -0.2607800506606767 ], [ 0.01449678059559662, -0.5225865684952536, -0.9267613067869088 ], [ -0.552516987543162, 0.05116760348823204, -0.604438206614812 ], [ 0.07378285559243314, 1.011508702450585, 0.3737054710073103 ], [ 0.7348765479229652, 0.04279111208763085, -0.1426253388433222 ], [ 0.1563891423038472, 0.06629232625558679, 0.1924879603394746 ], [ -0.01176971199975167, -0.3650424099355558, 0.06940264625454186 ], [ -0.08688119455006399, -0.1633287995155574, -0.6090631681986981 ], [ 0.717183150494356, 0.3311988692464358, -0.03031567997711297 ], [ -0.1330881927193227, -0.02366563755901016, 0.7353985688660548 ], [ -0.9859222168345987, 0.8029287073648353, -0.6228996260521807 ], [ 0.4964980466679073, -0.08693390162764177, 0.09143987254672968 ], [ -0.572342870175728, -0.0164915350734968, -0.04371369796047981 ], [ 0.4517793709893208, -0.1760400880163634, 0.3974950845454789 ], [ 0.6778190342500247, -0.09155507652651095, 0.2777925678496302 ], [ 0.5273722748661274, 0.0439966092999557, 0.689870856711552 ], [ -0.4384357458052253, -0.4848808583806101, -0.344423825908912 ], [ 0.5221695120820211, -0.02333465104264689, -0.01824830768816613 ], [ -0.1842567040720758, 0.03621682819937378, 0.03627061563283449 ], [ -0.6889928263286568, -0.8498967445505853, -0.4200868501402111 ], [ -0.09533896619699368, -0.3440834632153386, 1.075171072414717 ], [ 0.9342948116022455, -0.6325568888217016, 0.7224223928966583 ], [ -0.8168568478621709, 0.2841170873592135, -1.192715376237565 ], [ -0.8635407741035133, -0.1554439087078454, 0.26952803589826 ], [ 0.04152098894227303, 0.5839563490191605, -0.1364154394126979 ], [ 0.02342464527942377, 0.4077374867397021, -0.2527767999283582 ], [ -0.7612489683571113, 0.1070523411715518, -0.02546105139096585 ], [ -0.419496689165004, -0.3465486798131333, -0.5754379015353879 ], [ 0.06241802467375857, 0.1474534514882597, 0.06484483194628471 ], [ 0.5256377015576765, 0.1722043585880736, 0.3753429981890655 ], [ -0.06797884767184938, 0.2540701555007985, 0.1358105824561457 ], [ 0.4108933443215264, 0.5534651246888173, 0.0425975307397666 ], [ -0.1702824709360738, -0.2291515483345125, -0.03164454071421076 ], [ 1.07369213066168, 0.01901859947993649, 0.2280400758079459 ], [ 0.08404340746927928, 0.1715710978834855, -0.2665701609199049 ], [ -0.09965968207739376, 0.7269146229150506, -0.253398913947082 ], [ -0.2096574126038369, -0.6701750320775501, 0.4707363515505099 ], [ -0.8391335713664876, -0.4649139447745038, -0.141337380079892 ], [ -0.6326055233147663, -0.1831789240353921, 0.6733888751085176 ], [ -0.5556782046437672, -0.7835091105179425, 0.3313281541984887 ], [ -0.1076943311763334, -0.5347744941682738, 0.10811196793668 ], [ 0.1841761414468634, -0.5423158984317792, -0.300676044616548 ], [ 0.494286989640485, 0.3665338646818314, -0.2573296677723358 ], [ 0.08034607707184421, 0.4259021549576469, 0.2135827305180195 ], [ -0.3597212601829098, 0.3983956464011101, 0.12008715855037 ], [ -0.2043381527109686, -0.6985822063312357, 0.2160491331090907 ], [ 0.1980541550753228, -0.1527323358065167, 0.07122160515844224 ], [ -0.3808393607569058, 0.4669896726115998, -0.6635029438651855 ], [ -0.008877223409821137, 0.4187820667166914, -0.2396090892950107 ], [ 0.3488601067691365, -0.4656376851309496, -0.8382360283888401 ], [ -0.1173213884240421, 0.5200935697545429, -0.2209412786028201 ], [ 0.296814692395085, -0.5931905852447739, 0.7370046876653994 ], [ 0.4190678216262259, -0.006175831095484551, -0.250660593274398 ], [ -0.2165913981015291, 0.7425743600913989, -0.5813944411423747 ], [ -0.2600739670111208, -0.0864112188921853, 0.1144046701433768 ], [ -0.04355579432749597, 0.4529413043345056, -0.1593775121462052 ], [ -0.5658876486276118, 0.3479727781261079, 0.3081365811459725 ], [ 0.5942849638181166, 0.9037264110866559, -0.6150126214265809 ], [ -0.319905177183773, -0.6534927825246736, -0.3672456510600968 ], [ -0.9405952894339799, 0.2315063911669608, 0.2113737751273305 ], [ 0.3927562894509821, -0.1660774293244337, 0.1162278114772313 ], [ -0.05927257396221723, -1.068725082957912, 0.2336027769969669 ], [ 0.6716310384941296, 0.3132689267118334, 0.01927700541416366 ], [ 0.3167878316742878, 0.3717747979695853, -0.1284757664930385 ], [ -0.365848830822158, -0.06858764696985863, -0.5969760797883595 ], [ 0.3819852697054557, -0.2487522356718685, 0.4152606243630318 ], [ 0.1168935998906645, -0.03696665112923196, -0.5853987516783037 ], [ 0.9094348486051278, 0.1886911506566452, 0.2946798018827406 ], [ 0.2218244565619377, 0.1090901047141061, -0.2525028347978079 ], [ -0.1488506479736611, -0.2612990232720298, 0.4030318769839081 ], [ 0.1682149658008764, 0.279668601920167, -0.05788509036032956 ], [ -0.3210853487349342, -0.0428865874003739, -0.02613090964959581 ], [ 0.3550074889716517, -0.1773928506827081, -0.1363936862633972 ], [ 0.01069660703272806, -0.5436460300094644, -0.2687429088447084 ], [ -0.4184996443043021, 0.821394267447868, 0.183267339709417 ], [ 0.6135073380227613, 0.2207812519794458, 0.1543294174810674 ], [ 0.8192521231396771, 0.5081801535340225, 0.5237269652801275 ], [ -0.09511574416242556, 0.4786433356978074, 0.1332382810383223 ], [ -0.2183880709810218, -0.476160566348804, -0.2272662777060446 ], [ 0.5250146320979774, -0.5002120016829796, 0.02446526720871905 ], [ -0.669778772516258, -0.04624691628869902, -0.2128042783682177 ], [ 0.1616377198960314, 0.4973373738962932, 0.05105564949156369 ], [ 0.03169767762848591, 0.2733760533133797, 0.3105515381478214 ], [ 1.017664037448217, 0.2477892428344177, 0.5635338802592676 ], [ 0.7009553581961032, 1.176379264857687, -0.5151242211961276 ], [ -0.4572246349334677, -0.541957695696602, 0.1253969802666177 ], [ -0.0751002312669105, -0.1824241012114425, 0.2442518529115339 ], [ 0.06986585144751147, -0.2508250026893937, 0.8722857932680071 ], [ 0.06550587906446818, 0.1501065421502323, -0.4360285084208294 ] ]
[]
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 ], [ 1.383459256889273, 0.8328502343479423, 2.028402066719051 ], [ 6.494107461749812, 0.7757265199344312, -0.1994663254112312 ], [ -0.04959258383163725, 7.582583555848002, 0.637169549229198 ], [ 5.249803585612008, 7.65701629159885, 1.288528939554736 ], [ 2.584452159680771, 7.552353213512337, -0.4860057175499297 ], [ 3.901601931446821, 5.290975958793083, 0.5245861405307426 ], [ 1.2492984765237, 5.33709594235642, 1.542581719183443 ], [ 6.566296677327322, 5.389293636389334, -0.5421306018862684 ], [ -19.57281991224149, -8.349619325110968, -0.5135809696804576 ], [ -14.2978983246888, -8.316851122579218, 0.2159236366827613 ], [ -16.98655625242076, -8.335312074005557, -1.396443617892475 ], [ 3.892652890755396, 9.803366227430827, 0.3350654458879339 ], [ 1.316837301741907, 9.767208834637222, 1.39366795767802 ], [ 6.520478253787284, 9.83149910960444, -0.6442801497785793 ], [ -19.479598755039, -3.878446329657764, -0.3860600098278922 ], [ -14.35397053902107, -3.800474123633451, 0.3632384980646494 ], [ -16.89741290553334, -3.837071266461031, -1.337125533309421 ], [ -15.6138890263653, -6.039158126599372, -0.566099253738142 ], [ -18.24950712999927, -6.085632000190052, 0.4382218438580364 ], [ -12.99854675429789, -5.979948452024695, -1.614333564727157 ], [ 19.48567820550872, 0.7369249669365333, -0.3105054139903689 ], [ -14.40524302298251, 0.8166377530953282, 0.7407463972317856 ], [ -16.97185261128472, 0.6835901328157601, -1.103475445257074 ], [ -15.74428528644002, -1.505089086286676, -0.3817109194918715 ], [ -18.29041653316002, -1.548006039602539, 0.6368321092031266 ], [ -13.14836668587332, -1.549108969687754, -1.447466711834637 ], [ 19.55193715062804, 5.366953654663296, -0.002145750165785582 ], [ -14.32670590691454, 5.288033318565727, 1.063973202205039 ], [ 22.10648153799807, 5.272141357337876, -0.9417956527653177 ], [ -15.69028037226747, 3.023418273596313, 0.02398227185292603 ], [ 20.79352193655576, 2.981344200345573, 0.728559516290199 ], [ -13.06529309945486, 3.074315397528742, -0.6244968382500748 ], [ 19.52466835852119, 9.778641985520574, -0.1386626307133965 ], [ 24.7113402492555, 9.778282825492825, 0.9731348351866556 ], [ 22.16727157269485, 9.723965391296133, -0.9257750415275279 ], [ 23.46096003264822, 7.506911550001411, 0.01842540142358939 ], [ 20.8033667973164, 7.544367642895354, 0.9001456495473419 ], [ 26.04117958200197, 7.553415743594429, -0.7715957596152789 ], [ 0.06379099492863805, -6.078365879628655, -1.155797489299596 ], [ 5.233440584347762, -6.144232634717673, -0.02823660218162549 ], [ 2.690138417846336, -6.075758149427175, -1.949035520587007 ], [ 3.854571337813125, -8.363111226153384, -0.9857535561616073 ], [ 1.232345895213901, -8.317793452652028, -0.1250313696602139 ], [ 6.539910965288695, -8.35720015569668, -1.60486844399586 ], [ 0.05585406431541458, -1.520655877489402, -1.369277755793577 ], [ 5.172794649662118, -1.644163167031862, -0.3455710866996241 ], [ 2.584425309678698, -1.568166961160219, -2.257660554432094 ], [ 3.911923112244255, -3.855638317895565, -1.128988587228278 ], [ 1.319829551973094, -3.780230752069401, -0.3158596144040468 ], [ 6.544193305619562, -3.895097710944289, -1.771602566878125 ], [ 7.807568653230875, 3.061682396552688, 0.331334495599672 ], [ 13.03464148708665, 3.053538315923457, 0.7010256641628696 ], [ 10.48597334017064, 2.969393769422255, -0.8669531669828136 ], [ 11.72477165588307, 0.7495888279149725, -0.2303175977948721 ], [ 9.163460547990228, 0.7594218986746982, 0.8242944236869 ], [ 14.28189733345253, 0.7377193069979058, -1.223693144545372 ], [ 7.816696553936115, 7.596612226931891, 0.218464456879071 ], [ 12.99028855365984, 7.563818454398169, 0.7958195414868647 ], [ 10.44856901728069, 7.585689096087945, -0.8315177142449881 ], [ 11.69935490391931, 5.296829799245363, -0.009925200766844056 ], [ 9.149488686910729, 5.317006950804297, 1.086434793940473 ], [ 14.33454707752037, 5.341242482676789, -1.009622158005751 ], [ -11.68016122243636, -8.245161537040316, -0.8886603286599593 ], [ -6.547050955840353, -8.219664785070378, -0.1947122850439231 ], [ -9.0696356507411, -8.321689262953026, -1.784069837841376 ], [ 11.79877953160109, 9.82548559913982, -0.05987693462623089 ], [ 9.140726906233773, 9.80707546771741, 1.033981449887806 ], [ 14.3319562173202, 9.789506366359982, -1.020489088845355 ], [ -11.65161534023084, -3.773036351513545, -0.8823265181705943 ], [ -6.441781747707008, -3.762270910681782, -0.3113996240594576 ], [ -9.07617070124601, -3.79771325342014, -2.088484981361197 ], [ -7.82181409433151, -6.015376504761949, -1.115215646164149 ], [ -10.38357303225895, -6.03780542649486, -0.04730332365476456 ], [ -5.216233583018313, -6.076461259481499, -2.08170968083772 ], [ -11.71524500514701, 0.839462514858822, 0.5875565753959845 ], [ -6.59105092923989, 0.7795003502260061, 1.917240728130468 ], [ -9.096406022809438, 0.8056665022476638, 0.0431655233350685 ], [ -7.771021120407127, -1.585418512493114, -1.442980871488051 ], [ -10.3674713810149, -1.399564108133571, -0.6361219691482596 ], [ -5.136925126890756, -1.517323747231954, -2.394633545014945 ], [ -11.68581115287289, 5.33035620183569, 0.3237121150107492 ], [ -6.443710587856033, 5.361235414221492, 1.612604174593541 ], [ -9.072490290961653, 5.337577382393615, -0.3226276449269606 ], [ -7.8283902648396, 3.111206940379069, 0.8154489530034785 ], [ -10.45550154781631, 3.082013138123488, 1.533552318485811 ], [ -5.23189796422858, 2.966789899221073, -0.07840889605805326 ], [ 27.39509275660844, 9.749764793289453, 0.2485667892048469 ], [ -6.470982639963133, 9.84725367082167, 1.493754395410931 ], [ -9.092944232541974, 9.759593314048828, -0.4303498932498314 ], [ -7.747016758552492, 7.544859402933348, 0.6662112814730297 ], [ -10.39169065288614, 7.541731452691676, 1.381407806730773 ], [ -5.188714150892095, 7.581336835751677, -0.1749128435141722 ], [ 7.845201106138443, -6.13587262407176, -0.7039441443883583 ], [ 12.97913747279828, -5.999222173513828, 0.3114626840643296 ], [ 10.40178394366596, -6.079425689710538, -1.497645205711544 ], [ -27.33372670186716, -8.34083941443261, -0.3931044303721606 ], [ 9.157935047563313, -8.326902793355835, 0.2992094131176137 ], [ -24.74587155192346, -8.332437993783495, -1.304816940813185 ], [ 7.839684165712192, -1.60061565366728, -0.8758159076675694 ], [ 12.99984547439823, -1.533039438446185, 0.5741524243603487 ], [ 10.47714134948825, -1.522442627627451, -1.297288680231534 ], [ 11.76859995926934, -3.807632784186546, -0.5343118912821767 ], [ 9.114004964169174, -3.812789984585003, 0.2375115483506934 ], [ 14.34811741856885, -3.714345476978953, -1.402641088371305 ], [ 15.55847570208394, 3.003415562050857, -0.2003061654761191 ], [ 18.17629947434308, 3.003741812076063, -1.098725764890102 ], [ 16.91466770686648, 0.7741877798155448, 0.6677646415930458 ], [ 15.58324977399804, 7.57752062545683, -0.1389647207367367 ], [ 18.186885725161, 7.534466692130384, -0.9516872235295634 ], [ 16.85088464193845, 5.28737856851514, 0.7808615803311778 ], [ -3.931526913758896, -8.290511980544197, -1.083020883676707 ], [ -1.318974111907003, -8.295387140920862, -2.045793488062752 ], [ 16.91122199660026, 9.806044387637748, 0.7883563509102411 ], [ -3.865310348642848, -3.807022414139388, -1.298198220301807 ], [ -1.271239808218938, -3.798494803480524, -2.18934544915391 ], [ -2.582202619506968, -5.998722403475215, -0.2471808790977683 ], [ -3.887370640347276, 0.7247134559930434, 1.02620085928666 ], [ -1.325585032417776, 0.7335136666729684, 0.1357744604902499 ], [ -2.614644302013486, -1.567523391110495, -0.602698076565852 ], [ -3.90087029139029, 5.2470556953997, 0.7407828972346058 ], [ -1.299080000369935, 5.287293388508558, -0.1749028835134026 ], [ -2.633466123467703, 3.054576556003674, 1.782145337692684 ], [ -3.850338147486059, 9.800433037204202, 0.6093069070764657 ], [ -1.318304071855232, 9.743119602776034, -0.3685114684720513 ], [ -2.622554952624679, 7.516089450710513, 1.559353980479307 ], [ -23.56310931054051, -6.05408568775271, -0.4686033062053789 ], [ -20.91787864616385, -6.148818085071956, -1.303675710725011 ], [ -22.15603630182678, -8.27322964920892, 0.5026543988362453 ], [ 15.63189964775684, -1.490883995189157, -0.4124120718639137 ], [ -20.86276742190583, -1.571002181379274, -1.287445659471039 ], [ -22.14468642094986, -3.805789324044115, 0.5685255339256021 ] ]
[ 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, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 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, -0.09327744139655789 ], [ 0.54877634563302, 0.9418937167965116, -1.24840203494467 ], [ 0.2385301911536387, 0.1354340893159192, 0.06198541899618366 ], [ 1.120566056226876, -0.9845968307242692, -0.5584102707842091 ], [ 1.452228311179568, -1.898775807849874, 0.1114302073852433 ], [ -0.03122698732522871, 1.666559457854657, -0.158062489252721 ], [ 0.3843650507085331, -0.8074585707764671, 0.6936522200796891 ], [ -1.615459757907575, -1.171666053255628, 1.23330966346056 ], [ -1.593577436237155, -1.120525214042768, 0.4671079376231483 ], [ 0.813485047299704, 0.1745069895326562, -0.3749011600920067 ], [ -0.2890729181278996, 0.6510220209873486, -0.564326001921725 ], [ -0.7043525017431984, 0.4602612210522173, 0.08508778373119855 ], [ 1.504527848508274, -0.8388833593110256, -0.6690801894816917 ], [ -0.339975119594572, 0.9630073367068246, 0.6046419629284348 ], [ -1.655223146903721, 0.2886299768933773, 0.8727958175398742 ], [ -0.1691170924387081, -0.6297545040874272, 0.3323150509024203 ], [ -0.1833168707264434, -1.339730392023833, -0.4405324551781781 ], [ 2.068634455581257, 1.623399029984249, -0.3401116540712859 ], [ -1.042639846978346, -1.756110575915601, -0.2087115038525571 ], [ -0.1944048842481596, -0.5639728465110342, -1.205333599604402 ], [ -0.1854373778464826, -0.73870056794286, 0.2759351038926125 ], [ 1.630278817643872, 0.2159214247267849, -0.2915288194769592 ], [ 0.8304559067069116, 0.844438768747594, 0.3658386507729324 ], [ -1.114000319159102, -0.6447067977277411, -0.24656602563838 ], [ -0.410961399077209, 0.3083437357357771, 0.8923421519415877 ], [ -2.333406085354004, 0.7238730225908284, 0.5054142333530806 ], [ 0.2390025152072844, -0.3869217511956778, -0.9301976875428285 ], [ -0.1127721876289439, -0.3241533887926976, -0.4673741578033462 ], [ 0.2486930573296903, 0.164243207120585, 0.6108771672492045 ], [ 1.143086326811016, 1.07490631648285, 0.07351252866683632 ], [ 1.77858597605362, 0.1380463728553092, 1.670947937768473 ], [ -0.2330793670051653, -1.280634511015171, -0.5007664202935899 ], [ -0.5508579595719285, 0.06377196027478903, 0.2785430763273485 ], [ -0.7177198435362343, 1.271304444890244, 0.8152774503563869 ], [ 0.3250388597066639, 1.357241182064844, 0.1383539522184694 ], [ -1.359265130121161, -0.1127772383998307, -0.02523509489542249 ], [ 0.07954248098326544, -0.178763019465683, -0.2080681908455154 ], [ -0.2602154672295682, -0.1196300932737674, -0.618865602531364 ], [ -0.1916494990376239, -0.3458980559937218, 1.286823552608116 ], [ 0.7824271380057247, 0.2480155534639766, 0.4630239494014525 ], [ -0.5982088146976956, -0.9910977534966643, -0.4387091790260437 ], [ 0.7561385865654008, 0.03304876893913136, -0.2612821856676297 ], [ 1.285166343890203, 0.6425005876715429, -1.330759179002973 ], [ 1.261376321622329, -0.6331418431863984, -0.02700101725663666 ] ]
[]
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 ], [ 6.641984513175136, 2.19742416977809, 0.107778008327179 ], [ 6.705387518073799, -0.007530000581785323, 1.609136124325591 ], [ 4.408217340589101, 2.318317179118564, 1.647203127266736 ], [ 8.889115686793705, 0.09538700736982131, 0.01326000102449845 ], [ 11.53641189132995, 1.817211140401949, 0.04007700309644226 ], [ 11.2023648655207, -0.246212019022912, 1.545072119375857 ], [ 9.052309699402452, 2.273950175690667, 1.501736116027617 ], [ 0.08361100645998039, 0.3968930306648765, 3.159155244083665 ], [ 2.206116170449655, 2.310423178508656, 3.221665248913333 ], [ 2.311958178627254, -0.01459300112748918, 4.857802375325084 ], [ 0.03892300300728153, 2.45378418958506, 4.862864375716185 ], [ 4.401851340097248, 0.0707520054664641, 3.237941250170854 ], [ 6.756695522037975, 2.183673168715656, 3.155180243776547 ], [ 6.80158152550597, -0.0106360008217623, 4.722713364887793 ], [ 4.525053349616121, 2.280194176173092, 4.76686136829877 ], [ 8.982862694036816, 0.05551500428921807, 3.215910248468688 ], [ 11.12496385954052, 1.904413147139378, 3.233766249848284 ], [ 11.29100787236947, -0.1819620140588079, 4.805473371282023 ], [ 8.922368689362909, 2.246687173584264, 4.870207376283522 ], [ 0.0194220015005889, 4.883137377282525, -0.06487900501270248 ], [ 2.283771176449461, 6.775896523521488, -0.001637000126478428 ], [ 2.231135172382681, 4.503838347977001, 1.506405116388355 ], [ 0.1742770134650464, 7.249442560108755, 1.570707121356477 ], [ 4.52170434935737, 4.489548346872922, -0.07014400541948863 ], [ 6.863783530311841, 6.705357518071481, -0.0130570010088142 ], [ 6.705897518113202, 4.500329347705887, 1.639277126654355 ], [ 4.561243352412246, 6.75115252160971, 1.585417122493006 ], [ 8.81451368102978, 4.450602343863864, -0.03774800291649829 ], [ 11.07394685559883, 6.419715496002116, -0.00259200020026395 ], [ 11.03555185263234, 4.230985326895745, 1.441619111382838 ], [ 8.95642569199423, 6.800300525406997, 1.650863127549516 ], [ 0.05856300452471362, 4.760629367817272, 3.089774238723127 ], [ 2.395862185109872, 6.679684516087924, 3.088330238611561 ], [ 2.249218173779815, 4.459675344564865, 4.742306366401595 ], [ 0.2352800181782801, 7.13437855121864, 4.684329361922156 ], [ 4.488999346830506, 4.498985347602047, 3.166784244673099 ], [ 6.734642520334108, 6.777508523646035, 3.20679224776421 ], [ 6.723732519491176, 4.487973346751235, 4.674387361154014 ], [ 4.489651346880882, 6.718545519090416, 4.750658367046888 ], [ 8.958537692157408, 4.505110348075279, 3.193162246711125 ], [ 11.16536786266223, 6.489495501393481, 3.25966225184907 ], [ 11.08232085624583, 4.142388320050534, 4.879652377013266 ], [ 8.898571687524298, 6.758415522170866, 4.782037369471302 ] ]
[ 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 ], [ -2.318751483434288, -0.8131198910500897, -4.708593097005319 ], [ 0.6964106867875872, 0.1189468727570948, 0.1897910016329659 ], [ -0.7658677976940247, -0.1281186132143021, -1.341289129366656 ], [ 2.24031592854923, 0.06397031976214253, 4.226651932442878 ], [ -1.880802729747723, -0.5960001163875519, -2.334779457960891 ], [ -3.843638570200133, 1.993075056942945, -1.35657309881205 ], [ 0.1061390875523716, -0.6642310132066325, 1.875838056280011 ], [ 1.7617745120015, -0.9519930235870309, -1.007475612366134 ] ]
[]
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 ], [ 1.301505100557304, 1.083891873744002, 3.021728133465727 ], [ 6.410421765284061, 1.791060218381469, 2.433283258001111 ], [ 7.817350183986617, 0.00841455065012771, 0.09959895769524696 ], [ 12.97748222267039, 0.8345509344793418, -0.8998320995231155 ], [ 10.51669557254431, 1.802165999239527, -0.2127712064391969 ], [ 11.95045989332026, -0.2484496891957996, 1.687922870412838 ], [ 9.182151909434364, 0.9780695655679246, 2.052128778552231 ], [ 14.30065581490185, 1.858825123617143, 1.35048416434154 ] ]
[ 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 ], [ 1.03082691692124, -2.907449457436357, -2.576748630748253 ], [ -3.288092504526396, -0.8354025345075672, 1.668714526332508 ], [ -0.8528644729715316, 0.6270663353320917, 2.066093591537138 ], [ 3.809503633772028, 2.425359890501591, -2.208118763173261 ], [ 1.835609842886986, 2.977342046437427, -0.7963724664504422 ], [ 0.00390596303626772, -1.59030954008064, 0.7841407531152956 ], [ 0.8712522169938756, 0.4792045321236234, -0.02524374806634445 ], [ 3.415969455682331, -3.503936005739742, -1.269334628173211 ] ]
[]
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 ], [ 4.54006257077577, 0.08550760660651611, 0.192750734892369 ], [ 6.789887904602496, 2.294580567284619, -0.1207146693266954 ], [ 6.725304009612594, 0.02439081188449077, 1.456972252569057 ], [ 4.440348183071605, 2.182226308603868, 1.75726122577008 ], [ 8.83371228251311, -0.09640289744831149, -0.0001974200152530248 ], [ 11.11644656888246, 2.190647609254517, -0.1229522094995728 ], [ 11.08941140679366, -0.1477369614145004, 1.531797128350201 ], [ 8.758937106735807, 2.376699043629282, 1.602894933843382 ] ]
[ 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 ], [ -0.0962559404288852, -0.4798952909135937, 0.00254956231672322 ], [ -0.106817861878855, -0.3806454051595141, 1.569085393533309 ], [ -0.4762463125186154, 0.1657593752456661, 1.439552688500689 ], [ -0.009672498403348193, -0.06631562577810857, 0.02399115429536931 ], [ 0.09543165243002497, -0.2883197219992966, -1.217994071278501 ], [ -0.6519416916266957, -0.3285189368984735, -2.383155308615802 ], [ 0.2249425221040491, -0.1389016002193833, -0.712260893450302 ], [ 0.8127797035020284, 0.4324806228815428, 2.467704276556126 ] ]
[]
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 ], [ 1.295242080073409, 0.9149797306934573, 2.196628469716613 ], [ 6.528037294371311, 1.837317241955394, 2.096632571990698 ], [ 7.835504495389261, 0.009478660732343325, -0.1004958277645409 ], [ 13.03035584675553, 0.979189345654441, -0.00612298047307568 ], [ 10.42709535562158, 1.940050029892767, 0.243407728806246 ], [ 11.7380049769055, 0.09646493745310492, 2.510050083932295 ], [ 9.125470545055032, 0.9898781064802794, 2.366728032858901 ], [ 14.30627896533631, 1.845969172623862, 1.997262934313169 ] ]
[ 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 ], [ -1.99666274600508, -0.5991033960453586, -4.015898838048691 ], [ -0.6880398129232739, 0.8715453451941287, -1.606836841118141 ], [ -0.3511418601982679, -0.8873497140985744, -3.214345213139001 ], [ 0.7698145144257419, 0.2230896147991396, 2.124022867010011 ], [ -0.7432345246622298, -0.8208703720653816, -1.39984590071493 ], [ -1.892429160176244, 0.1084320535227667, -2.219665583407404 ], [ 2.288180260799582, 0.2895089005308764, 3.739717154288286 ], [ -1.57632680834382, 1.14460496148404, 4.36139166606757 ] ]
[]
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 ], [ 1.389244537336257, 0.9197780410641857, 2.768278583883628 ], [ 6.492843561652161, 1.780612277574237, 2.413618816481791 ], [ 7.75615443925849, 0.08637311667338743, 0.1743293134690873 ], [ 12.86488451397083, 0.8683768770928125, -0.5046903189935454 ], [ 10.35599571012826, 1.930140279127117, -0.0716342055346253 ], [ 11.66847113153316, -0.01938511149773869, 2.051113818473814 ], [ 8.980276393836993, 0.9501362034097278, 2.100774662310725 ], [ 14.20190558727218, 1.655119807878397, 1.577001241842776 ] ]
[ 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, -0.09034199373828675 ], [ 0.6740470665310719, 2.794104591097038, -1.444936670440427 ], [ 2.65445578369541, 1.068939882559589, 1.231064275568681 ], [ -0.8496422847413819, -0.1817146599501808, 0.6296610718648895 ], [ -3.19278763202134, -3.035281962914291, -1.41332387717705 ], [ 2.817996803944414, -1.650972876724117, 0.5392041319866532 ], [ 0.1658801227851488, -4.046488028281377, -0.1762101449250463 ], [ -0.2812798461689703, 3.590658917985109, -0.725117107643362 ], [ -0.2434619367846579, 0.2316363407649106, 0.5149393145567711 ] ]
[]
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 ], [ 4.532162840165418, -0.1062164382065285, 0.1092785584431151 ], [ 6.633432512514389, 2.16258286708617, -0.09324549720436348 ], [ 6.735757640420265, -0.03875768299450852, 1.501382266000277 ], [ 4.661161850132181, 2.317329359042244, 1.671651079155641 ], [ 8.757288286608414, 0.02681259207160308, -0.1056745981646647 ], [ 11.10999017838362, 2.232972862524664, 0.0707123554634006 ], [ 11.192700294774, -0.3734198088512808, 1.685452800221994 ], [ 8.886504466591957, 2.191395409312294, 1.48714172490002 ] ]
[ 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 ], [ 0.03446337955048337, -1.096297935177539, -2.628696875029827 ], [ -0.08557496202677677, 0.009705705042899077, -0.3938471875986395 ], [ -0.5743132209873133, 0.3910137204443895, 0.6433786388648302 ], [ -1.79781358411132, 0.3223102826865665, 3.767281746885824 ], [ 1.917856991346828, 1.155331598134735, -1.459095299806239 ], [ -1.048693249483719, -2.059789788095062, -0.9566920701899917 ], [ 1.690269372579917, 1.251643673170443, -2.462663217784398 ], [ 1.7908988977844, 0.6061962231225875, -4.651669225974624 ] ]
[]
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 ], [ 1.305314080851595, 1.230972065107758, 1.662300308433179 ], [ 6.546512855798775, 1.863507523978916, 2.020513206109539 ], [ 7.758222209418252, -0.3061003136500204, 0.09166474708223105 ], [ 13.09815930199418, 0.689590413279356, 0.6352135990780767 ], [ 10.23454401074462, 1.307142290992847, 0.743248347425092 ], [ 11.73625260677011, 0.1287921999507846, 3.006877542318336 ], [ 9.009157146068388, 0.4935131981299752, 2.771539574135578 ], [ 14.25300881122054, 1.547036279527614, 3.170823344985169 ] ]
[ 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, 0.09310912582332342 ], [ -0.171111731089145, 0.7035674498311187, 0.7268382214531388 ], [ 0.6197470242716012, 0.4487021799842849, -0.4003684798147606 ], [ 0.2718845054265706, -0.07720516685608607, -0.2897027170304486 ], [ -0.3200683750225299, 0.4030590305941724, 0.5118283448898727 ], [ -0.1946430028731382, -0.6472165029514753, 1.061277179961592 ], [ 0.3634810105099961, -1.297153503261955, 0.1950980463770997 ], [ -0.5311585174555691, -0.2391631774619398, -0.0266616635681986 ], [ 0.7641124106059736, 0.8349755724669617, -0.5224386926574542 ], [ -0.2535798200728195, -0.06750287667383215, 0.2138184722523556 ], [ -0.05112058850970871, -0.2160540680457062, 0.5960508047898551 ], [ -0.3225716343590291, 0.214354517417628, -0.2257285488769488 ], [ -0.1142738562456472, 0.5689698800424464, -0.6467932388893568 ], [ 0.4035398754205244, 0.2318816405699944, -0.3236510624385748 ], [ 0.245774815816575, -0.00783453246147912, -0.1604226425129417 ], [ -0.06419664121755188, 0.003692568886681936, 0.1810348158435288 ], [ 0.2201537934477708, 0.5091925956751093, 0.02746067142891056 ], [ 0.612749240770639, 0.1026590216970124, 0.2118782319389965 ], [ -0.1180442705985686, -1.485102208629111, 0.9382277100180868 ], [ -0.1723631691822711, 0.1498947113711813, -0.2249005420835161 ], [ -0.0217491697025378, 0.2096150253761097, -1.039437200481041 ], [ 0.7216125502568824, 0.6058768149736453, 0.377138105614058 ], [ 0.2933040383906184, -0.3431557103820301, -0.2030507192043476 ], [ -0.03519300529193274, 1.211798841782188, -0.5150079789891046 ], [ -0.3280729045771558, -0.1739986890618624, 0.2315133127158802 ], [ 0.3562280126428558, -0.4913992376769469, -0.2327736213582441 ], [ 0.02446306020099445, -0.104679063428556, 0.6501806485901972 ], [ -0.5668029056338744, -0.9594156703690847, 0.2937165541670008 ], [ -0.5708855724470103, -0.1150269478140794, 0.1863500453710137 ], [ -0.05636394249385154, -0.982397113958042, 0.5473594820204797 ], [ 0.9390946274032567, -0.3467919114760066, 0.6731989440447784 ], [ 0.2425832668107077, 0.198853254615622, 0.1401043579118462 ], [ -0.03226862643680492, 0.6633988946108305, -0.8204356880802094 ], [ 0.1012798050447491, -0.2213151413500945, -0.3374529533478103 ], [ 0.4087144578969065, 0.1894911190532728, 0.7159400455623967 ], [ -0.4419887999828503, 0.8068255435380882, -0.6708140095935188 ], [ -0.286415147192537, 0.4811421549001424, -0.2652244153680531 ], [ -0.1734914671068834, -1.021892047389594, 0.1514074651775672 ], [ 0.1507590397421343, 0.001662296264219584, -0.9197991014002379 ], [ 0.07981447317796984, -0.1809766488869194, 0.4640984482067258 ], [ -0.6435121080889594, -0.02553807048784107, 0.2366401332370193 ], [ 0.1454203247233541, -0.3941199444209421, 0.990151357396826 ], [ 0.2094588117500671, -0.9881027420404918, -0.2829430641562869 ], [ 0.3944479732440651, 0.008714529954485383, -0.4182584620724233 ] ]
[]
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 ], [ 6.749192771458297, 2.208046330598784, -0.03810208294385509 ], [ 6.70763297824729, -0.01339702103508478, 1.614487574739057 ], [ 4.465894215045351, 2.250594243886134, 1.580168052087451 ], [ 8.982330993995737, -0.01501798116032393, -0.0270709420915638 ], [ 11.2328829278786, 2.255929114298318, -0.01181836091311395 ], [ 11.17577818346656, 0.0470162236325824, 1.612284534568845 ], [ 8.980471533852072, 2.254012434150232, 1.58787244268271 ], [ 0.02848337220069143, 0.009742070752694993, 3.170985724997716 ], [ 2.305561968133068, 2.244705383431147, 3.164913794528585 ], [ 2.270611945432748, 0.02679645207035602, 4.762214617939753 ], [ 0.1073722582958298, 2.268561515274327, 4.796546230592293 ], [ 4.491072446990678, -0.02164734167252391, 3.224129929103761 ], [ 6.692747277097186, 2.239229023008031, 3.182941355921436 ], [ 6.727035279746356, -0.006064110468527395, 4.775983689003583 ], [ 4.481775136272348, 2.247082553614812, 4.787675599906928 ], [ 8.937970390568333, -0.0202892215675925, 3.170493364959675 ], [ 11.18029300381538, 2.216965831287925, 3.215348688425302 ], [ 11.19482203493793, 0.04227340326614115, 4.749249196938015 ], [ 8.969652723016186, 2.243611083346599, 4.775625488975908 ], [ 0.06181672477610361, 4.492805967124617, 0.04020868310661616 ], [ 2.241087303151606, 6.708384688305371, -0.02460306190088962 ], [ 2.269952255381779, 4.508416918330753, 1.584598112429727 ], [ 0.03255640251538321, 6.713939498734547, 1.595311623257478 ], [ 4.497176577462299, 4.491199997000535, -0.01218366094133783 ], [ 6.710727088486347, 6.767629722882778, 0.002267710175208881 ], [ 6.744128411067011, 4.500047167684087, 1.550201469772163 ], [ 4.529178799934865, 6.790285714633233, 1.570727651358064 ], [ 9.006547835866787, 4.505693848120362, -0.0139739410796591 ], [ 11.21119093620263, 6.789391014564107, 0.00416015032142325 ], [ 11.1737286533082, 4.475036905751738, 1.592551623044234 ], [ 8.94850263138208, 6.742467980938725, 1.578072081925512 ], [ 0.06315510487950997, 4.484423556476971, 3.207769987839754 ], [ 2.271831685526988, 6.76037187232202, 3.186992536234439 ], [ 2.257221264398153, 4.468872305275446, 4.742771346437521 ], [ 0.05011478387198449, 6.752464841711104, 4.781036459393972 ], [ 4.5204790192627, 4.471989395516279, 3.184672866055216 ], [ 6.744281421078833, 6.781937683988246, 3.170252764941086 ], [ 6.739441790704912, 4.502232137852903, 4.80285261107954 ], [ 4.496174377384866, 6.74377221103949, 4.736947645987568 ], [ 8.994952554970906, 4.491426047018, 3.17198885507522 ], [ 11.17721215357735, 6.737053110520358, 3.152710533585732 ], [ 11.22916028759098, 4.51807242907676, 4.818714582305072 ], [ 8.94889677141253, 6.745810761196994, 4.786410939809217 ] ]
[ 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, 0.6536203032451328 ], [ 0.002126220237201259, 1.053527676263959, -0.7735562701341486 ], [ -0.4394961518897668, 0.1247327536961961, -0.02006974412392354 ], [ -1.917898365449023, -0.3501340418044211, -0.5699721209923464 ], [ -0.9451126398373304, 0.177850678562323, 0.6797653028684125 ], [ 0.9026350697196047, -0.1288112231127344, 0.2189385963595314 ], [ 1.05036300048991, -0.8945651438265401, 0.1305164115684994 ], [ -0.3698335254805279, -0.8223189090739466, 0.3479801167097413 ], [ 0.04803975263344482, 0.821908548684759, -0.4473443160061472 ], [ 1.206056509051687, -0.3922925763335776, 0.4829409807254237 ], [ -0.1073438936691608, -0.1544899076929117, -0.8849740824842632 ], [ 0.05961507860218242, 0.1570996502733405, -0.3422848782903265 ], [ -0.3455049098229628, 0.7391921407779555, -0.3698513473212553 ], [ 0.9739247111812774, -0.1123931424964456, 0.4524323151610171 ], [ 0.7892791882872202, 0.08944265581619035, -0.7735680310989679 ], [ -0.4742430352312226, -0.1357690025637885, 0.025384441064716 ], [ -0.451394664793646, -0.8362631246094493, 0.888368408409174 ], [ 0.4415455479157953, -0.2012256179455889, 0.4100478412738814 ], [ 0.006756978719878103, 0.9239355358902639, -0.3247437691029268 ], [ 0.3881611853064697, -1.97662827045534, -0.0495363112332678 ], [ -0.1350435470819381, -0.7877893796893173, 0.6321036456879539 ], [ 0.26094591509397, 0.5069751186444865, -0.6786228834200874 ], [ 0.3531996533649203, 2.249042933432882, 0.1849438162002638 ], [ 0.140016490538069, -0.1598769510007998, 0.5180101430550982 ], [ -1.054711768339116, -1.443960578835569, 0.6935576238046868 ], [ -1.430485279718822, -0.05232014236357217, 0.135432822770046 ], [ 0.601445100584367, 0.6156405067127301, -0.670456322653421 ], [ 0.3982155693332193, 1.096191752663572, -0.3967233236270511 ], [ 0.8610214367360847, 1.159448247329806, -0.8744232407140269 ], [ 0.3693590886160436, -0.07145541392658715, -0.03948680220295468 ], [ -2.518770433723765, -0.969179676503641, 1.085023660912445 ], [ -0.6648715887021188, -0.1936880873465172, -0.1841011164585263 ], [ 1.657150682272708, -1.257052317985348, -1.016582118443729 ], [ 0.6245843096378855, 1.72522933075711, -0.1277359119321097 ], [ 0.1727638534599226, -0.5036436534051502, -0.2904269582085156 ], [ -1.521205619758004, -0.9800991788371554, 0.3848544538271744 ], [ 0.4258150226083809, -0.815864117442863, 0.1635814955660375 ], [ 1.115628519614532, -0.2171668122661863, 0.878662244638622 ], [ -0.2951563582726423, -0.4391130972521786, 0.3813091310048074 ], [ 0.7094215981291787, -0.7885950392230463, -0.5642133716096291 ], [ -0.05276346675762186, -0.6527919617642206, 0.2715149028691291 ], [ 0.8436005227599549, 1.09421081120634, -0.3168083651009681 ], [ -0.2191310127970839, 0.5748726895522288, -0.6607505308241869 ], [ 0.07572326572553065, -1.09971586031837, 0.3543479518696577 ], [ 0.1525949345166599, 0.9226082833563891, 0.8238930687193639 ], [ -0.0265015322982758, 0.740006577952829, 1.344091888532078 ], [ 0.5103328168045745, -0.6132947367508427, -0.05595340728437215 ], [ 0.1905043335351372, 0.3520072874664575, -0.2174497309648673 ], [ 0.2710094658410967, -0.8126132627340356, -1.305783234618416 ], [ 0.04624035248084316, 0.2813011967520112, 0.4784269121750648 ], [ 1.063092634265779, 0.3062042896993756, 0.5128085308830798 ], [ -0.8460865943016908, 0.1446538839378962, 0.7240126856034814 ], [ -0.8501215018290433, -0.4033446977969742, -0.3066562187895458 ], [ 0.02692098330004086, 0.727387568094415, -0.1443912195831099 ], [ -1.38945766815525, 1.332919363166542, -0.04229688584540275 ], [ 0.07797385817604628, -1.001216224828989, 0.3754748038762968 ], [ -0.7200926257405763, -0.9939099567569183, -0.8940185297546058 ], [ 0.9657702181756038, 0.642028461510038, 0.1900837159629413 ], [ 0.8286527766545314, 0.4754501181799498, 0.05088690018542558 ], [ -0.2801755239122294, -0.8819670025429087, 0.3256079814160526 ], [ 0.5005595796297703, -1.083435891697357, -0.03999124630229549 ], [ -0.5076494409897883, -0.8051514847595362, -0.421412816724459 ], [ -0.2721451236699474, 0.3176663096025695, 0.4336794585443777 ], [ -0.006499569077507377, 0.5990027805822427, 0.3664742517161854 ], [ 2.180922125889398, -1.618277345637283, -0.3632276573181822 ], [ -0.7178575346062236, -0.113188612902262, 0.4478537833542471 ], [ 0.3176380345968704, 1.035178512003132, -1.862919612561247 ], [ -0.529803008968328, 0.3023124030561002, 1.52306846335971 ], [ 0.8529256588324546, 0.03586400480013037, 1.194115354144307 ], [ 0.5426205272989575, -0.07951102008676188, -0.7790847059114189 ], [ 0.6277167199716137, 0.3335058792683254, 0.3149618027543503 ], [ -0.2202035717434288, -0.03205582148236563, 0.2357114661785077 ], [ -1.935505546697346, 1.520450542556468, 0.04153688157507095 ], [ 0.3782353879160095, 0.2657776905162573, -0.3015164958505291 ], [ -0.6786137817331397, 0.3318479415522349, -0.4077462811418109 ], [ 0.2456633715833889, -0.5685173494588488, -0.31456953306649 ], [ 0.3065231112792665, -0.7482264593470436, -1.113245095602589 ], [ -0.1245617069662779, 0.998455036636977, -0.1654223212648301 ], [ 0.139458840717191, 0.02837293992186802, 0.2133636850148149 ], [ 0.00840834039533146, -0.1488396509381325, 0.1141107054830303 ], [ -0.9168015880974318, -0.2963796912834373, 0.2927027952023553 ], [ -0.4476632054043877, 0.7179623028631807, 0.4300952227292233 ], [ -0.3348503908519197, 1.19258250437545, -0.5122863232517012 ], [ -0.7792155179711007, -0.4364824974688815, -0.09560983687498233 ], [ -0.1827962110238563, -1.483504790444282, 0.8913365122219412 ], [ 1.206013547225908, -0.0416280817595499, -0.473580571563328 ], [ -0.1437171648965528, -0.6219317223786128, 0.3581476837130345 ], [ -0.2248198757173498, 1.009495703637526, -0.5763095004831272 ], [ 0.2209188192919086, 1.076138700290109, 0.1384164129956776 ], [ -0.1048514779384926, 0.6061366238229776, -0.3133361975967832 ], [ -0.0418422345073914, -0.5605322586108975, -0.3123542680027777 ], [ -0.4037471807151865, -0.4405910044694847, 0.8369053208193511 ], [ -0.1017907689907124, 0.3410680650375694, -0.2904763735731041 ], [ 0.4675035662164883, 0.684604174105717, -0.2292630175846388 ], [ -1.008213751688686, -1.169799342475854, 0.7877003440604012 ], [ -1.778409179491889, -0.6545462111554815, 0.295009779339187 ], [ 1.868380333143085, 0.5198504794009876, 0.5493402595348168 ], [ 1.043315462254343, 0.172727016015957, -0.3865086472116822 ], [ -0.2867368835588135, -1.203445349392178, 0.1269918454524548 ], [ -2.133872896977683, 0.151636116111913, 0.469615394313576 ], [ 0.4887623424049248, -0.9017248785367742, 0.3371929804308348 ], [ 1.361396107075518, 0.8474616330408136, -0.4722408881931129 ], [ 1.004869582343409, 0.1775236962238188, -0.01908142343077582 ], [ -1.009916886387163, -1.001375765418912, -0.2918027391836994 ], [ 1.408502995125961, 0.3759838561531645, -0.5101155397344558 ], [ 0.6616972391330683, 0.7371731748977138, 1.594762366826177 ], [ 0.08123139285861485, -0.008800204483412859, 0.7355496754164461 ], [ -0.496152467063274, -0.128134017447782, -0.01035282280738559 ], [ -0.4240511658395062, 1.673031592423117, -0.3686847078531991 ], [ -2.13844280098866, -0.8214265062588598, -1.798919836904852 ], [ 0.4268911866974578, -0.7442727647794553, -0.2393313577975642 ], [ -0.7031937404138722, -1.462586208406024, 0.0431160443789393 ], [ 1.103202315566171, -0.4308095112899414, -0.01327413629768329 ], [ 0.1882342462785413, 0.6860303024466996, -0.2537408830576169 ], [ -0.2952139675602168, 0.2214430866606465, 0.1589154751000931 ], [ 0.4210432278641451, 0.248697901488624, 0.9619344486278674 ], [ -0.7356609047037216, 0.3312201540448391, -0.1765521105242766 ], [ 0.1905142618289558, 1.104846151723467, -0.9854921703248105 ], [ 1.226159925120275, -0.4855089176910308, 0.8276502339107249 ], [ -1.194209976521514, -0.5274758701575883, 0.02036054535729586 ], [ 0.3686397457554086, -0.1659167704932686, -0.4128270750267865 ], [ -0.7409329338884143, 0.9228946530949143, 0.07153662174291855 ], [ 0.2735458902060549, 0.04453788130168064, -0.7993219675369182 ], [ -0.2061693835452681, -0.4042143482292744, -0.3719768946604705 ], [ -0.9057771568644263, 0.2093200559601263, 0.4921116076470559 ], [ 1.274623531144181, -0.4328397940380078, 0.5939926903435753 ], [ -0.06241480130470916, 1.735133541167048, -0.7011961354172811 ], [ 0.8163339294340003, 1.067945358798991, -0.7073291468552375 ], [ -1.265199812222158, 0.09078906049749755, 0.8694041867735222 ], [ 0.7727182794759259, 0.1970775456076928, 0.3360026833634815 ], [ -0.03103104183443512, 0.3383092280971741, -0.4778334984587388 ], [ 0.3393672683744902, -0.04904975492456208, -0.676074737572073 ] ]
[]
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 ], [ 1.341838963673592, 0.7153986352733586, 1.967852762040871 ], [ 6.635979542711177, 0.8479312055131326, -0.2329480579981075 ], [ 0.08197020633321019, 7.576546945381598, 0.6267971284278007 ], [ 5.232781794296865, 7.553207963578374, 1.306656370955303 ], [ 2.551270357117069, 7.625454599160317, -0.375003918973673 ], [ 3.843062756923948, 5.423884029061866, 0.5569841230338859 ], [ 1.331941312908878, 5.361980734279074, 1.54200209913866 ], [ 6.555076446460418, 5.276723257691883, -0.5040767889461424 ], [ -19.65102837828405, -8.20274767376332, -0.5610725133497644 ], [ -14.38910597173572, -8.238130556497085, 0.4004650409408583 ], [ -17.02561875543882, -8.238110366495523, -1.403879368466978 ], [ 3.861712038364836, 9.797557436982023, 0.5490864324236919 ], [ 1.211683363617469, 9.89081526418734, 1.44126373135538 ], [ 6.411354495356129, 9.79261501660016, -0.4449397143770747 ], [ -19.55654546098408, -3.719318467363175, -0.3356358159320019 ], [ -14.31425731595273, -3.723028047649785, 0.3262003552029963 ], [ -16.91141877661545, -3.741480099075434, -1.381687976752419 ], [ -15.67752097128165, -6.051992037590949, -0.4945126082071916 ], [ -18.3241416457657, -5.835933510897765, 0.4890669077864441 ], [ -13.03795469734263, -5.998808573481869, -1.612519104586968 ], [ 19.61997929588512, 0.6678584016002901, -0.2024892256447874 ], [ -14.30499445523706, 0.6691304316985698, 0.748846417857612 ], [ -16.86994450341106, 0.7672081992762857, -1.159520639587255 ], [ -15.52364830939309, -1.445875431711691, -0.3935661004078301 ], [ -18.08446650724785, -1.494123485439448, 0.5994132663120598 ], [ -12.98108233294854, -1.559291910474511, -1.203715383001844 ], [ 19.56015037126261, 5.152353788082809, -0.001565420120948069 ], [ -14.41994031411805, 5.335487522232147, 1.111191265853216 ], [ 22.12063038909123, 5.297743169315932, -0.9289025217691642 ], [ -15.50467953792752, 3.063366926682837, -0.0694934553692256 ], [ 20.96406167973205, 2.995036601403477, 0.7791232701968718 ], [ -13.10230826231474, 3.153367273636473, -0.6899664333084077 ], [ 19.46857110418698, 9.696221019152537, 0.04022611310796304 ], [ 24.71018567916629, 9.817144848495388, 1.010179168048787 ], [ 22.16401899244354, 9.87868235324992, -0.9255122715072258 ], [ 23.37578307606724, 7.624878859115834, 0.02034963157225977 ], [ 20.81049429786708, 7.55334691358911, 0.8736072174969208 ], [ 26.02803172098613, 7.527475961590262, -0.8040292021211618 ], [ -0.1000389277292407, -6.017246954906463, -1.242922466031074 ], [ 5.122656885788356, -5.997496063380463, -0.2333318280277584 ], [ 2.481687041740899, -6.121620762970625, -2.10094285232372 ], [ 3.858301908101355, -8.288315910374521, -1.060967281972794 ], [ 1.177928751009508, -8.2354438062895, -0.2661306205618693 ], [ 6.413624035531472, -8.374836767059323, -1.979746242959789 ], [ 0.02723717210440687, -1.555792080204106, -1.740589504481984 ], [ 5.205540182192112, -1.470938933648155, -0.5539076927961937 ], [ 2.608762161559017, -1.541434519094808, -2.460696300119106 ], [ 3.829820615900828, -3.755550870162574, -1.207923743326991 ], [ 1.261670297479574, -3.800514183636544, -0.5401621017341773 ], [ 6.38157887305559, -3.806754604118693, -2.140607815388327 ], [ 8.013559379146193, 3.1177966008882, 0.135376920459535 ], [ 13.17981048830274, 3.036676744620691, 0.8133177928388199 ], [ 10.61241679993995, 3.000741731844269, -0.9218241512222731 ], [ 11.94991122327787, 0.6875777731238542, -0.2381619984009487 ], [ 9.275421946640623, 0.8830931182298234, 0.7159604753167678 ], [ 14.492342399712, 0.7614274788296539, -1.103550675262886 ], [ 7.761985319708998, 7.520165221025414, 0.2672217506461725 ], [ 13.01910832588652, 7.472425677336947, 0.9640697844862687 ], [ 10.43027134586697, 7.579888555639779, -0.788718660938234 ], [ 11.75438384817097, 5.336019342273237, 0.04896492378314363 ], [ 9.21783659219145, 5.390383336473526, 1.125513626959795 ], [ 14.40594913303706, 5.180207360234841, -1.006739587783037 ], [ -11.75328431808602, -8.338256624233056, -0.8425528150975856 ], [ -6.622085301637679, -8.261700148318125, -0.09949004768683206 ], [ -9.106478933587695, -8.332810363812264, -1.905570607228807 ], [ 11.69152772331456, 9.715314210627719, 0.2544125996565078 ], [ 9.11021834387661, 9.766925204615305, 0.987012046258841 ], [ 14.26856751242264, 9.728201521623424, -0.9783836055921876 ], [ -11.7326078364885, -3.799869763586756, -0.5619396634167624 ], [ -6.473630670167728, -3.81241228455582, -0.3732216488359706 ], [ -9.043281728704931, -3.886250700260746, -1.930234599134404 ], [ -7.678999053297288, -6.128822133527018, -1.067650262489137 ], [ -10.42349211534319, -6.086706690273084, 0.08577356662706481 ], [ -5.12527021599027, -6.072048239140536, -2.06842855981159 ], [ -11.77824034001418, 0.8773151577834046, 0.1623385925426564 ], [ -6.495168661831801, 0.8208228234186761, 2.147369585910757 ], [ -9.198015940660051, 0.7188422855394231, -0.5267837707005365 ], [ -7.73006825724301, -1.531252118308092, -1.41865735960876 ], [ -10.38922793269585, -1.556947440293372, 0.3099111439444541 ], [ -5.095996103728485, -1.548988249678427, -2.425455907396351 ], [ -11.71711968529186, 5.299753469471249, 0.2371254383208615 ], [ -6.458794529021452, 5.248138565483363, 1.600309533643628 ], [ -9.061364910102078, 5.326175301512664, -0.4689675662335224 ], [ -7.878932758744627, 3.129969951828741, 0.4873069076504625 ], [ -10.51734834259473, 3.099225169453329, 1.264440617693616 ], [ -5.176252539929281, 3.061515366539781, -0.06534804504894162 ], [ 27.33156958170049, 9.6847259482644, 0.231440057881596 ], [ -6.566146587315719, 9.734340932097773, 1.411455169052302 ], [ -9.170503768534399, 9.69838060931939, -0.5099273393981694 ], [ -7.791483351988084, 7.537458282361516, 0.5175219899849498 ], [ -10.42221234524431, 7.528549721673222, 1.181854541312824 ], [ -5.208943082455029, 7.494895509073017, -0.2840497319463414 ], [ 7.731621467363015, -6.091850490670503, -0.9614117542809031 ], [ 13.00841622506042, -6.009642834318951, 0.2463041490300301 ], [ 10.45847992804643, -6.045485877088267, -1.708832612028373 ], [ -27.60105772252177, -8.367831136518049, -0.7465141276774138 ], [ 8.939297100670839, -8.33536902400995, 0.04720082364684519 ], [ -24.85875118064479, -8.281441699843404, -1.483872114647403 ], [ 7.910657881195783, -1.51538472708214, -1.179144111103411 ], [ 13.02730347651969, -1.492557475318454, 0.5311897310409512 ], [ 10.43958361658645, -1.531972918363782, -1.373518776121248 ], [ 11.62099342786492, -3.772822731497039, -0.5707085440942663 ], [ 9.119428424588202, -3.755452610154983, 0.1733346133922345 ], [ 14.18354154585333, -3.830253795934297, -1.322109902149279 ], [ 15.73738562590693, 2.915822175283187, -0.3182480045885793 ], [ 18.32546912586827, 2.902563174258766, -1.155193699252946 ], [ 17.05776071792218, 0.681495362653913, 0.6684282916443209 ], [ 15.68560388190616, 7.359874678640997, 0.04461943344740099 ], [ 18.36137421864238, 7.483401758184985, -0.7236113559078925 ], [ 16.98569170235395, 5.241913485002399, 0.8803619480188072 ], [ -3.925894813323746, -8.262591108386962, -1.151923519000284 ], [ -1.432373680668517, -8.346482634868618, -2.073969240239676 ], [ 16.85558775230182, 9.670189977141318, 0.9555646538291427 ], [ -3.848243537324226, -3.789077182752895, -1.416847569468931 ], [ -1.323014442219167, -3.790243042842973, -2.464261020394525 ], [ -2.583009729569326, -6.055726927879514, -0.3359717159579544 ], [ -3.927032943411678, 0.6937321635993567, 1.179378071121487 ], [ -1.331456092871387, 0.8072944523734428, 0.005695920440080042 ], [ -2.487910792221761, -1.475164183974608, -0.7090011747790761 ], [ -3.885168750177154, 5.300453119525307, 0.7651915991204785 ], [ -1.235180875432939, 5.238923784771408, -0.1997150354304471 ], [ -2.628360993073268, 3.031592074227838, 1.856612293446174 ], [ -3.945350044826896, 9.815966058404316, 0.5859915452750667 ], [ -1.275327698534775, 9.760774484140088, -0.4058794713591898 ], [ -2.664109475835281, 7.582430535836177, 1.490102765128797 ], [ -23.50704751620903, -6.176528267212906, -0.4071853914600881 ], [ -20.96992701018522, -6.052048207595288, -1.271323278225387 ], [ -22.14052340062822, -8.346832034895613, 0.3284662253780629 ], [ 15.58466147410711, -1.572735621513204, -0.3213225748261278 ], [ -20.83281078959131, -1.584921742454731, -1.114290746092689 ], [ -22.26629051034528, -3.794209933149464, 0.6848768029151711 ] ]
[ 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, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 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 ], [ 1.508328103966368, -0.5580056134932588, 1.263287836208089 ], [ -3.941001792586478, 2.49044300274164, -0.5679248754734144 ], [ -4.293748933149918, -0.7117500152742485, 0.3727473770972863 ], [ 1.247128840626573, -0.7569976297739689, 1.049844288237073 ], [ 3.846297634336535, -1.946663840275867, -1.36910286114807 ], [ -0.2896967334094983, -5.532441423281494, 1.27053158016959 ], [ -0.9578541074843122, 6.177587190058512, 0.6301987229226889 ], [ 4.586302292373487, 2.031109237596274, -0.9338639581819268 ] ]
[]
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 ], [ 4.467699025184793, 0.1617551024975746, -0.1187231291728245 ], [ 6.838152538331533, 1.901384856905407, 0.1711513732235522 ], [ 6.862437120207817, -0.2759278413188249, 1.703716281633073 ], [ 4.483978876442613, 2.395844825108531, 1.496201825600025 ], [ 8.783440658629006, -0.19551561510599, 0.1870790444541611 ], [ 11.18648594429386, 2.493780582675275, -0.2270861375452018 ], [ 11.22514932728109, -0.2336791980545971, 1.373973796156404 ], [ 8.733389954761973, 1.90292951702475, 1.78057776757157 ] ]
[ 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 ], [ 4.701372258465781, -3.008415697228457, -1.996339856632269 ], [ -1.000798952127088, -0.4071225200145853, -1.427486898368968 ], [ 0.4555570488735025, -0.3003194040779837, 2.555096824159262 ], [ -4.395845743755241, 3.737268184004751, 4.002658801411531 ], [ 0.02931172267574005, -0.4159044755150132, -0.178958439667363 ], [ -1.155490132256006, -1.03824387694143, -3.829048221668506 ], [ 1.102723048891223, -0.8865298739949579, -0.4315201905911415 ], [ -7.899440566976741, 4.158686078066403, -4.888036649334191 ] ]
[]
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 ], [ 1.282819309113597, 1.266638127863401, 2.75650768297418 ], [ 6.539300125241502, 1.942355540070896, 2.193868619503381 ], [ 7.788288551741247, 0.1166503590126773, -0.236621928281959 ], [ 13.09216018153068, 0.3744855189336203, -0.4123002418552728 ], [ 10.36530159084725, 1.929388689069047, -0.0696859653840991 ], [ 11.65297494033589, -0.05734385443051915, 2.25804153446153 ], [ 9.039238308392529, 1.087006363984634, 2.135561454998435 ], [ 14.74357766912302, 1.112303625939159, 1.627760805764578 ] ]
[ 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, 0.4366472116366241 ], [ 0.3475099562275225, 0.6996787090839606, 0.3468722947318186 ], [ 0.2928401940100526, 0.2177460013634351, 1.432046626122925 ], [ -0.3885182281263143, 0.101957948791533, -0.005425088856495417 ], [ -0.5811638168141171, 0.03254567272699355, 0.4203399867246159 ], [ 0.7051898366123261, 0.2597372578164783, -0.2513422373176702 ], [ 0.2988942823547173, 1.418510749543267, 0.3529574626051451 ], [ 0.1710244167686937, -0.07979461702364056, 0.2564911368170003 ], [ 0.6463088941760518, -0.6863017075306536, -0.004252695715688553 ], [ 0.08744082292341873, -0.3775431344586269, 0.2845096964293058 ], [ -0.6617779753936673, -0.2647707282789515, -1.029688455840196 ], [ 0.07564574734566742, 0.8551362113737307, -0.4715298265267884 ], [ -0.5309821517138624, -0.1289956296251739, 0.1956340769790174 ], [ 0.2551631445392327, -0.1444376345137785, 0.001403361853073379 ], [ 0.3228503067616738, -0.1030813328202348, 0.03523241612820675 ], [ -1.082491658954033, -0.7924168271446065, 0.438170884216817 ], [ 0.8138636656145529, -0.3655339497963633, 0.1097935101744749 ], [ -0.9719062469549352, -0.7362926756745168, -0.08368809283497486 ], [ 0.522030786357858, -0.1895193412022675, 0.06122305729313395 ], [ -0.07121730698229417, 0.2607362547041688, 0.1662187648805069 ], [ 0.160868143125204, 0.4974091376403105, 0.2455051998018833 ], [ 0.1949492706777654, -0.3500665678879015, 0.0161989618768946 ], [ -0.6902149143143417, 0.5894792056942113, 0.3426069780918669 ], [ 0.0009381028165566723, 0.2160486699108631, -0.2619761374266982 ], [ 0.5659214871933348, 1.184734229227524, 0.2602875215460408 ], [ 0.5286487651900619, 0.7408748083671646, 0.7562215093057911 ], [ -0.3600039162169703, -0.2346128385262581, 0.258284516644916 ], [ -0.3212210918132411, 0.395597464126738, 0.1002915097592589 ], [ -0.352493033746307, -0.736955317201217, 0.1343814992135258 ], [ 0.1837211843319941, 0.5578504116149617, 0.1188149235206577 ], [ 0.7576541839757246, -0.6487008898314168, -0.5068896722022365 ], [ -0.3500568345787982, -0.8155852759096982, 0.7605570877842417 ], [ 0.1891586621546156, -0.2169331344972188, -0.5930456732385989 ], [ -0.06422480427001248, 0.0545362696339219, 0.4776666092859443 ], [ 0.23160826457101, -0.3448067128971938, -0.2068886566559621 ], [ -0.0789281137149164, 0.1915572812237806, -0.3898042323132646 ], [ -0.456721852113793, -0.01307373268814329, 0.8056419877281961 ], [ 0.01149907665429675, 0.3237881816147151, -0.2963024703813478 ], [ 0.1173771695432221, 0.8259595785374906, -0.09766138990267839 ], [ -0.07093374243863117, -0.4016639967782954, 0.6046168048866756 ], [ 0.3132360965478427, 0.035150353657896, -0.1938926076440505 ], [ 0.532355674860962, 0.04391100834717678, -0.5535874693801139 ], [ -0.3135829019380917, -0.4994837767995692, 0.1737333473105372 ], [ 0.4329989964752357, 0.07133230984714113, -0.8564586307944799 ], [ 0.2370915325403683, 0.04826103915768173, -0.222806981266403 ], [ -0.446966195859865, -0.3235772053232238, -0.1892958973256135 ], [ 0.001613289163955322, 0.4136898685237565, -0.9678222569512239 ], [ 0.3682382484764142, -0.02149680462898513, -0.1601132004898462 ], [ -0.4460163129429375, -0.3267252095913767, 0.4529642361708434 ], [ -0.452750283607642, -0.4138728214428211, 0.5590544719919848 ], [ 0.7524268880896531, 0.2838093893503337, 0.5790467271540414 ], [ 0.2369600801120896, -0.4634389936629126, -0.675455948501152 ], [ -0.3468118954768896, 0.1179993138869514, 0.5575926332783765 ], [ -0.7387157341733532, -0.2619636240080361, -0.6296852091329092 ], [ 0.6182271196264064, -0.7274205095036572, 0.2672258326700859 ], [ 0.2144270494611654, -0.01370526216402923, 0.03807727862798119 ], [ -0.8989736695692959, -0.2389754734314955, 0.6474971618940216 ], [ -0.6441849748650347, -0.03933996608228711, -0.1872621500706498 ], [ -0.2401364999398469, -0.09843270278730003, 0.0733368238211816 ], [ 0.6387049167493944, -0.3709893447152977, 0.072167441067551 ], [ 0.7350285572503585, 0.2069110107963823, -0.0398922295394058 ], [ -0.1492003313176832, 0.04454939539063799, 0.2108775442025506 ], [ 0.03826770073081645, -0.2713369451995167, 0.1463431174748751 ], [ 0.731267458679649, -0.07841836999469723, -0.5886694930639104 ], [ -0.749959903768749, 0.5670541106608935, -0.6469405489815614 ], [ 0.2879036594480216, -0.3690612726915081, -0.4048522233418614 ], [ -0.524612977358036, 0.5540814807092205, 0.7325857331378445 ], [ -0.3842451298866166, 0.3715795893380633, 0.6981665252107693 ], [ 0.1747209558284972, -0.148589640109919, -0.1067841409543511 ], [ 0.1548087074140614, -0.1493116755327226, -0.1820250784646484 ], [ 0.2728916651717889, 0.1949280814544048, 0.09404041076630015 ], [ 0.468212240570364, -0.03150935254078722, 1.377855937158027 ], [ 0.3883967139673141, -0.7723323625246156, -0.160766588704291 ], [ -0.768744061530251, 0.387329603909939, 0.475723994482037 ], [ 0.5670563284109807, -0.0844670398058825, -0.4451211917258133 ], [ -0.2896148525042479, 0.2330023866085787, -0.2267888139492935 ], [ -0.006572122854004253, -0.5764882704698956, -0.02720289761214669 ], [ 0.06739999462259767, 0.4991101936424833, 0.1229373673915071 ], [ -0.156791435118067, -0.3090328917435593, -0.2453224090950238 ], [ -0.5713079881050489, -0.3617546685552203, -0.8364394894725368 ], [ 0.1101243685874515, 0.7920498329184116, -1.016866153702345 ], [ -0.2443865848650409, -0.3441773875387684, -0.1713250938393827 ], [ -0.2566022256320276, 0.08279381083902193, 0.5639616409702581 ], [ 0.2428416892478796, -0.0512288066725311, -0.5213241612947499 ], [ -0.4162920014047584, -0.8258163377952897, -0.6342711102960005 ], [ 0.3049839491382318, 0.691075450900011, 0.2620555064057926 ], [ -0.8921909438103378, -0.1010052090846343, -0.1890823888211297 ], [ -0.1537343132534749, -0.4468017456074775, 0.007866337415306282 ], [ -0.1351897730354902, 0.3447175532014173, 0.1209479232698071 ], [ 0.01845612389871251, 0.2517878405056017, -0.7141416708832022 ], [ 0.1840662738194648, -0.1176722467105685, 0.3979992856796638 ], [ -0.04302510955621808, 0.8017658818769953, 0.6588436482437445 ], [ 0.01805604057348422, 0.2421385241794915, 0.5249435351050123 ], [ -0.2036381020117327, -0.2552398309147314, 0.4954008604777334 ], [ 0.1607211449614396, 0.01161566594779397, -0.7806759032209253 ], [ -0.2603610695129462, -0.05873800563093079, -0.2200788633502829 ], [ 0.4363739717007148, -0.6907061665781791, 0.1505840918214014 ], [ -0.6112246935987776, 0.3038884736462732, 0.1981830066549095 ], [ -0.02307662167124941, -0.2611953258902856, 0.6687301590218514 ], [ -1.207301952891188, 0.3974156503374895, -1.027606195315101 ], [ 0.572475935356619, 0.2943127842102959, -0.2565842306334702 ], [ 0.9368548374350113, 0.185725801404645, -0.0570466948735823 ], [ 0.06249178603082824, -0.1161667126772408, 0.1084912500646696 ], [ 0.2614481016654433, -0.4032575577621457, 0.2044744826468228 ], [ -0.742876774546661, 0.2262274756559558, -0.09792416947196238 ], [ 0.6719274750100432, 0.5441084166748543, -0.7862807009765878 ], [ 0.08609920079978675, -0.4520811365291779, 0.08908383317621706 ], [ 0.4198867028477618, 0.8467615618103942, 0.3778008652657868 ], [ -0.1408075653879802, 0.4666405813383679, -0.02115731471330397 ], [ 0.2760860435903121, 0.1462685857834296, -0.3228476062826063 ], [ -0.4579214443742818, -0.6244143994813421, 0.4089830254024834 ], [ -0.440149863396877, -0.3474906806929537, 0.09280158695292813 ], [ 0.343620864675118, 0.1822130996840462, -0.1898381906009397 ], [ 0.648956228472689, -0.6670576094935646, 0.1399307353439405 ], [ -0.1558022578948647, 0.1378724120258629, 0.1761229776719005 ], [ -0.2000864395328056, 0.08237279850902811, 0.2243972378216494 ], [ -0.7569025113047725, 0.04857208839254379, -0.09555989060065319 ], [ 0.3429270678121413, 0.1570889507820819, 0.004808982198637177 ], [ -0.4284097791080798, 0.4682399242220105, -0.3447132648303742 ], [ 0.2215659638379826, 0.3645095323784591, 0.1740657369844814 ], [ 0.4823347336150993, 0.082502999534412, 0.5386949719754979 ], [ -0.1148020695219066, -0.5843486345972497, 0.01430619434183581 ], [ 0.4083395622844049, -0.07901813849927108, -0.009817635390153071 ], [ 1.294467927876681, -0.1464102376334533, -0.3944442094862 ], [ 0.3346361918924656, 0.36626722507741, -0.1808614272025779 ], [ -0.5450558403784717, 0.1323011424158948, -0.1409724027174679 ], [ 0.1783720268678877, 0.2206469292266519, -0.773433484811042 ], [ 0.3242705262123559, -0.335583429804367, -0.1374600533861472 ], [ -1.134476708518659, 0.1998125428371827, 0.1931543033682998 ], [ 0.01410915969412221, -0.1984545767594983, -0.818688977299688 ], [ -0.1384456005635839, -0.4080907741485608, 0.06958004842657099 ], [ 0.07936758716132446, 0.5513341310818667, -0.2525240689029472 ] ]
[]
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 ], [ 1.25252708677315, 0.7283568862745431, 0.8013735519159804 ], [ 6.460373559143453, 0.7221293657933905, -1.093274704468941 ], [ 0.00035652002754576, 7.502505749661003, -0.0414519232026718 ], [ 5.207695762358661, 7.467648366967842, 0.8423225550797954 ], [ 2.55837873766628, 7.457378756174387, -0.9442588429556296 ], [ 3.84471975705197, 5.137773406956295, -0.08411407649884879 ], [ 1.244765196173447, 5.246626495366537, 0.8255164837813193 ], [ 6.423721806311655, 5.291240228813499, -0.9714098650533807 ], [ -19.47168216442735, -8.232575626067895, -0.1222947194487738 ], [ -14.2582114016225, -8.265379538602401, 0.9253212514924674 ], [ -16.87343060368041, -8.334796943965754, -0.9678227847762345 ], [ 3.924575103221781, 9.708129960072647, -0.009486490732948306 ], [ 1.265472237773322, 9.727642891580262, 0.9182844609487884 ], [ 6.490958011506479, 9.739875642525394, -0.9244651214263206 ], [ -19.37893537726152, -3.696131005571658, -0.1791143038387868 ], [ -14.30681809537796, -3.759872570496479, 0.7730251397257162 ], [ -16.81803727940059, -3.72164151754266, -1.071346992774755 ], [ -15.61808362668938, -6.019533275083108, -0.1044444080696173 ], [ -18.15943744304028, -6.025671745557381, 0.7831058305045739 ], [ -13.0038613047085, -6.026334015608549, -1.023501059078067 ], [ 19.47317736454288, 0.8029412320371029, -0.1757288735772206 ], [ -14.23462755980036, 0.6885183731965273, 0.8066211523214223 ], [ -16.87108024349881, 0.7438505274716177, -1.047368660922134 ], [ -15.60146165540513, -1.558296250397584, -0.1746041634903229 ], [ -18.19829961604286, -1.508359656539367, 0.6866851230548863 ], [ -12.94361691005388, -1.507703556488675, -1.033424779844797 ], [ 19.50937004733921, 5.241935935004134, -0.1270254798142834 ], [ -14.25217458115608, 5.284600608300505, 0.8470486754449464 ], [ 22.10114113758546, 5.246613875365563, -1.034520589929461 ], [ -15.60805430591449, 3.029185794041924, -0.05759093444960925 ], [ 20.79830541692534, 3.043939555181833, 0.720547435671167 ], [ -13.00244208459885, 2.995743371458084, -0.9094472202660028 ], [ 19.48012167507941, 9.73397167206924, -0.03727186287971063 ], [ 24.6765122165646, 9.777797605455333, 0.9207694611407854 ], [ 22.08757350653718, 9.747916913146682, -0.8944691591087629 ], [ 23.42333303974107, 7.507096490015695, -0.1197810292545603 ], [ 20.7983721569305, 7.473324697406409, 0.8743707275559116 ], [ 25.99490078842635, 7.469032947074816, -0.9714823050589775 ], [ 0.02987343230808978, -5.956046830177998, -0.1417160009493071 ], [ 5.163792338966578, -6.006252854057033, 0.8264335338521729 ], [ 2.565362428205855, -5.984309292361623, -0.9732765351976037 ], [ 3.897050341095152, -8.210362594351665, -0.09167044708267148 ], [ 1.270590028168733, -8.260695528240504, 0.9026825097433455 ], [ 6.490363651460561, -8.229852465857498, -1.011840388177137 ], [ 0.02418598186866519, -1.484092414664423, -0.08179704631982962 ], [ 5.195928871449522, -1.530623498259523, 0.9028846897589665 ], [ 2.591331410212278, -1.467549593386287, -1.010098588042561 ], [ 3.909991042094981, -3.729666348162676, -0.1359414805031543 ], [ 1.348342734176089, -3.703459946137909, 0.7576963485413785 ], [ 6.443560887844467, -3.775514901705042, -1.048429561004101 ], [ 7.761875979700552, 3.054026065961141, 0.009371530724066206 ], [ 13.00150547452649, 3.005650372223522, 0.7862351507463524 ], [ 10.40579188397563, 3.055431556069732, -0.9240851113969603 ], [ 11.62742670836197, 0.8168865131145474, -0.08960157692282578 ], [ 9.03999110845069, 0.7882122308991059, 0.8635394967190655 ], [ 14.30198574500461, 0.75854581860701, -1.055416891543958 ], [ 7.823010104423916, 7.508745850143128, -0.04713718364192822 ], [ 13.01175955531874, 7.490825738758579, 0.8290598440550877 ], [ 10.3725152414046, 7.527645661603372, -1.006558787769068 ], [ 11.64213702949852, 5.261871826544427, -0.07608846587877144 ], [ 9.066413350492137, 5.264386516738718, 0.853730385961191 ], [ 14.28418546362932, 5.270667197223977, -1.028212859442112 ], [ -11.71527024514897, -8.264694598549484, -0.05347871413188956 ], [ -6.436272397281344, -8.279472299691244, 0.8811570180802362 ], [ -9.08035839156956, -8.239099046571912, -1.003199267509503 ], [ 11.73911289699111, 9.711935810366699, -0.1051350081229748 ], [ 9.133186865651213, 9.734139772082228, 0.8218688834994972 ], [ 14.30373452513972, 9.76364695436202, -0.9446537729861428 ], [ -11.7072240045273, -3.759966450503732, -0.1096126984689315 ], [ -6.527676434343429, -3.780311282075622, 0.8613927065531995 ], [ -9.13258912560503, -3.741525499078941, -1.115907246217583 ], [ -7.818880994104892, -5.971264591353759, -0.08155961630148523 ], [ -10.36781257104126, -6.036843376420529, 0.766571809227117 ], [ -5.225613573743031, -5.99246913299207, -0.9416555827544957 ], [ -11.64556614976346, 0.720072175634447, -0.02073123160174306 ], [ -6.46141141922364, 0.7846901706269834, 0.9206518111316955 ], [ -9.044854088826417, 0.7382111470359062, -0.9292972217996601 ], [ -7.750860008849432, -1.480850044413911, 0.003466350267818269 ], [ -10.32796269796236, -1.486242524830546, 0.917171440862794 ], [ -5.197975571607656, -1.576757661823956, -0.8462545753835924 ], [ -11.66567611131721, 5.226372433801661, -0.02592084200270441 ], [ -6.47478298025676, 5.250300295650383, 0.7959350914957922 ], [ -9.101917603235279, 5.223016213542352, -0.9224899112737113 ], [ -7.740925808081891, 3.047831225482513, 0.02736107211397992 ], [ -10.39169972288684, 2.927386326176661, 0.8921331689282791 ], [ -5.121629105708949, 3.013295272814185, -0.9580445040207417 ], [ 27.2852987681255, 9.767313184645284, -0.01194397092281894 ], [ -6.539039425221358, 9.744017702845419, 0.8732382074684103 ], [ -9.109382783812054, 9.73448332210877, -0.8871704485448478 ], [ -7.822238954364335, 7.487190408477704, -0.1002951377490351 ], [ -10.39357439303168, 7.432206104229489, 0.8271197139051886 ], [ -5.222279893485463, 7.50122965956241, -1.049862931114847 ], [ 7.804955733028989, -5.98771882262505, -0.1436910211019018 ], [ 12.99013720364814, -5.96835661112908, 0.9480251632466243 ], [ 10.40456026388047, -5.95770172030586, -0.9680976647974721 ], [ -27.30332410951818, -8.188893642692925, -0.100704507780664 ], [ 9.127017265174532, -8.258962428106603, 0.7944891313840742 ], [ -24.69120732769998, -8.208058564173653, -1.049966451122845 ], [ 7.832704025172891, -1.526965087976866, 0.02889183223225001 ], [ 12.92540742864697, -1.500864145960247, 0.8992468094778953 ], [ 10.3208212274106, -1.471604213699556, -0.9436395229077795 ], [ 11.67549407207577, -3.712941406870469, -0.03015397232976587 ], [ 9.062371470179851, -3.734873618565002, 0.8389742548210979 ], [ 14.34135405804629, -3.754491840080751, -0.9017861296740893 ], [ 15.55052076146932, 2.977723800065851, -0.06254712483253601 ], [ 18.16086370315048, 3.04220840504808, -1.065188002298897 ], [ 16.85568790230956, 0.6996794040588544, 0.7794794502243912 ], [ 15.60244730548128, 7.486232798403717, -0.07363900568952048 ], [ 18.17882662453833, 7.51494722062226, -0.9648346445453636 ], [ 16.91054240654775, 5.282693388153151, 0.7851198006601777 ], [ -3.855811937908979, -8.193256803030032, -0.09065815700445959 ], [ -1.297589190254754, -8.242926686867644, -1.004369047599883 ], [ 16.85014962188166, 9.794450396741965, 0.8818675481351334 ], [ -3.876174659482249, -3.798078463448356, -0.05745064443877011 ], [ -1.250677006630208, -3.738332718832261, -1.041350590457163 ], [ -2.524758295068686, -5.995195703202732, 0.8353467445408282 ], [ -3.906030131788953, 0.6983660439573811, -0.02082772160919811 ], [ -1.303891290741667, 0.7165066753589683, -0.9668103346980101 ], [ -2.599997680881854, -1.561931970678489, 0.8571073062220996 ], [ -3.925022313256332, 5.26666878691505, -0.1380536806663477 ], [ -1.331367372864531, 5.309980320261403, -1.010897058104253 ], [ -2.620197242442519, 2.99345825128153, 0.84215280506668 ], [ -4.013841290118691, 9.777501505432454, -0.005391680416573758 ], [ -1.350027034306221, 9.73208353192336, -0.920088801088196 ], [ -2.604631681239888, 7.514370580577709, 0.8652517068513547 ], [ -23.36638562534118, -6.014481694692813, 0.0294979722790818 ], [ -20.76316897421061, -5.955731300153619, -0.9894923064504718 ], [ -22.0126587607491, -8.26357849846325, 0.8134099828459429 ], [ 15.5700928229815, -1.512952036894185, 0.01172289090573776 ], [ -20.76548244438936, -1.461169022893309, -1.051892781271677 ], [ -22.04550785328709, -3.773808791573224, 0.9008126095988729 ] ]
[ 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, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 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 ], [ 0.3581184185657596, -0.8089628728478531, 0.06867944392387296 ], [ -0.2345915670995272, 0.8135983539644767, 1.189769303605213 ], [ -0.3924404491900358, -0.06302453069261207, 1.3296081160303 ], [ -0.9521970486580768, 0.4979912401460339, -1.80853863931672 ], [ 0.5096709394596605, -0.6915478114742862, -0.5434194813519619 ], [ -0.2460681894726467, 0.002146926264973618, -1.16458199956268 ], [ 0.3817792453022235, -0.5293685916023143, -0.3150373610487903 ], [ 0.04361646503330274, 1.044419343895682, 1.35813923796986 ] ]
[]
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, 2.207241670536614 ], [ 1.283339069153755, 0.9610572742535151, 2.119712863773935 ], [ 6.473874500186567, 1.803206059319884, 2.09913666218417 ], [ 7.770106980336497, 0.05351697413484559, -0.1120830186597941 ], [ 12.98447045321032, 0.7845021206124543, 0.2153694766399456 ], [ 10.3274454979224, 1.927890478953292, 0.1819571240584296 ], [ 11.66428925121006, -0.02515985194390855, 2.504634383513865 ], [ 9.044395478790982, 1.008177827894158, 2.297933777543697 ], [ 14.25372166127561, 1.668547768915873, 2.217204771306386 ] ]
[ 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 ], [ -0.5396514304233634, -0.9662759651899399, 0.8043005161989434 ], [ 3.71841748323407, 1.983175611365689, -0.936375669641998 ], [ 1.117762941665924, -1.345698928987057, -0.3292437219445707 ], [ -2.759545484633088, 0.6562484375927761, 0.1805667085143564 ], [ -1.118637134602855, 4.924967540773087, 0.5692229852045753 ], [ 0.3736934145451566, -0.8129625590494661, -0.3237409276387737 ], [ 1.898872488099257, 0.2714843933526342, -0.2466980123488769 ], [ -1.299603135315467, -6.348602544993662, 0.4096284741354603 ] ]
[]
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 ], [ 4.577011293630513, -0.02414422186543863, -0.0007479400577875845 ], [ 6.593934779462702, 2.111904533170645, 0.07346975567644382 ], [ 6.678791186018906, 0.002057890158997155, 1.616296854878845 ], [ 4.65006083927449, 2.185933498890294, 1.630706505992168 ], [ 8.894031707173529, -0.2011092155381649, -0.09043482698720459 ], [ 11.06503797491051, 2.120048063799832, -0.0682266552713497 ], [ 11.00545922030732, -0.0971223375038972, 1.504411826234348 ], [ 8.909720448385679, 2.451081479376243, 1.504544136244571 ] ]
[ 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 ], [ 1.325839693271091, 0.3249470567685865, 2.059470068880569 ], [ -1.241906798911185, -2.339372123858579, -2.219126550275511 ], [ -1.911353279169949, 2.430501524294536, -2.437634341463784 ], [ -1.046494543782734, -0.480999820318577, 2.592742522323114 ], [ 1.638537204955853, 0.383920935259781, 0.774908471674522 ], [ -0.01282326318484849, 2.280102901342584, 1.245943497425244 ], [ 1.013718201667952, -2.577096924993451, 0.451082888149159 ], [ 1.642074138568346, 0.4061404741950599, 0.8126774516170647 ] ]
[]
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 ], [ 4.484250656463612, 0.03397622262508193, -0.2163139567129182 ], [ 6.777830103670882, 2.299956747699996, 0.1937131549667279 ], [ 6.808966246076532, -0.1005645977698543, 1.810574579889193 ], [ 4.560131562326347, 2.302810797920506, 1.343944663836284 ], [ 8.859810664529531, -0.03410321263489369, 0.06246066482585566 ], [ 11.03547426262635, 2.184138608751617, 0.03772582291478388 ], [ 11.05133327385165, 0.1765441736402122, 1.613951934697672 ], [ 8.849155573706295, 2.20425569030591, 1.625828045615248 ] ]
[ 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 ], [ 4.251949781963122, -2.224429425341521, -2.015814076459491 ], [ -3.756387911198888, -0.5052337912340134, 1.790997790928938 ], [ -2.602138015247351, 1.467241997397933, 1.296672327623786 ], [ 5.452683710804262, 1.594667833633623, -2.126015611468932 ], [ 1.48578200189935, 1.5683403786403, -1.68725958532091 ], [ 0.7604095484726271, 2.625105214360342, 1.516296547989429 ], [ -0.08513796186406714, -2.561865238843783, 1.153728227271617 ], [ 3.301588765660037, -2.879448830610475, -2.066585581736003 ] ]
[]
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 ], [ 4.409684260702439, 0.0741638557300716, 0.06187308478045811 ], [ 6.75880604220104, 2.235628472729844, -0.04224200326371519 ], [ 6.723141079445481, -0.0549554642459867, 1.557977290372941 ], [ 4.364386667202642, 2.199325329924979, 1.645731397153027 ], [ 8.822249031627434, -0.05791546447468319, 0.19375576497002 ], [ 11.05263655395235, 2.009939325292577, -0.05803088448360083 ], [ 11.06194657467166, 0.05799744448101715, 1.554954350139382 ], [ 8.757785786646854, 2.35705591211161, 1.781230757622022 ] ]
[ 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 ], [ -1.23277977057528, 0.08775410559200512, 0.8745191355666266 ], [ 0.2966770367231744, -4.619065003619629, -2.139413180379089 ], [ 0.6999526954282606, 4.164511217679949, -2.616065009914461 ], [ -0.7490323223677688, 0.665009699549296, 1.811971581694458 ], [ 1.899089482911289, -1.646041616502806, 2.468778145793828 ], [ -1.791150091916681, -3.086853893653811, -0.9755576120862378 ], [ -1.219658522929215, 3.443106180294781, -1.69558855853029 ], [ 2.853613814212045, 1.104487857520087, 2.373372630947421 ] ]
[]
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 ], [ 4.476646875876126, -0.03977754307330528, 0.186027844372943 ], [ 6.577216548171013, 2.409931956196936, 0.2233790472587831 ], [ 6.556771686591397, -0.174669333495358, 1.853245343186036 ], [ 4.488706836807907, 2.136731595088842, 1.720267322911845 ], [ 8.892726737072705, 0.2371921783260182, -0.5825978950128656 ], [ 11.32535438502316, 2.381315853985989, -0.3193000846698659 ], [ 11.28660113202899, -0.1590089722854022, 1.306163970917259 ], [ 8.867716295140339, 2.294467077275852, 1.039725170331579 ] ]
[ 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, 0.2233177157771336 ], [ 0.06395675103164843, -0.03091571510048416, -0.3534595783640582 ], [ -0.4254436389802491, 0.06697155684637955, -0.02149592500207704 ], [ 0.2836308923286105, -0.2615187018829437, -0.1303093575066093 ], [ 0.3155981226275915, 0.02299562562073243, 0.03964922641816701 ], [ 0.5443218498219992, -0.2041911530280448, 0.6225173185262018 ], [ 0.7948949052854785, -0.0812177835071049, 0.1702871764244269 ], [ 0.9527288616545941, -0.5523674379102432, -0.1594530363600643 ], [ 0.2875146346215587, 0.7264783826673831, 0.961289185003812 ], [ 0.2361893570649362, 0.4360826433372734, -0.2506058115234659 ], [ 0.04845834422397834, -0.1228864055980131, -0.9677371593291574 ], [ -0.1784933698134248, 0.8981357741509182, 0.1480431715179014 ], [ 0.280087552827737, 0.05063497511162118, -0.4152573639267677 ], [ 0.3722545721813019, 0.1453491082511643, 0.7228924000444503 ], [ -0.4938177703382127, -0.2410834587445293, -0.5674382667977964 ], [ 0.5332016985061168, 0.1798871492011409, -0.0160318541506702 ], [ 0.01151009324913885, -0.6463629447869629, -0.06620317474097989 ], [ 0.2105281236580749, -0.06620702615490272, 0.2945040948525355 ], [ 0.1545929296299683, -0.5589064929237426, 0.2887178297597156 ], [ 0.4107754601942527, 0.5027575083371628, -0.3007386240516944 ], [ -0.3464135991928203, 0.3393685496867768, -0.1827483073900735 ], [ 0.1288063313427565, -0.8658064802269072, 0.05959978580186993 ], [ -0.07356245500053206, 0.7264606991401116, 0.235905586391048 ], [ 0.3368473509695122, 0.3645463617417071, 0.09601772392523518 ], [ -0.6714477671401758, -0.2656132621195442, -0.02414594389301104 ], [ -0.1655117578880972, -0.2099343701367269, 0.5410184860655971 ], [ -0.5721453109922855, 0.257187995524966, -0.477363042035772 ], [ -0.2464672442073978, 0.3600597194375156, 0.4881633047871917 ], [ -0.4428303611505311, -0.2994830703189695, -0.1679864300801522 ], [ -0.8419320383554681, -0.1578156228553249, -0.5393733995109521 ], [ 0.1483996681901895, 0.1089200754597754, 0.3520730998251372 ], [ 0.2877550761462853, 0.4301468023261864, -0.3594381409175432 ], [ 0.3767908641641496, 0.0547262219558525, -0.3013742065845474 ], [ 0.4497749226399085, -0.6853819401198566, 0.3820503385582772 ], [ -0.2408294883975696, 0.01764202425391521, -0.2458824199833842 ], [ -0.02218027475170693, 0.4807595964375522, -0.4081086960078534 ], [ -0.09212226865793077, -0.1950311202659619, 0.742584309323496 ], [ -0.3203189574052415, -0.1358047014622777, 0.2191678407794591 ], [ -0.7077519650665604, 0.4974683671642794, -0.2743448518927027 ], [ -0.06437626014338232, 0.1720904079231772, 0.3339191107464264 ], [ -0.02398160969688087, 0.02762997830721369, -0.4711728398165691 ], [ -0.3959814175140325, 0.003520567061424917, 0.5869648769717691 ], [ 0.1471502312632586, -0.2682774212378103, -0.2217653469831736 ], [ -0.2867614847470357, -1.111501185190911, -0.5271542418432302 ], [ -0.1959425267466189, -0.009045701135155211, 0.05553043338914253 ], [ 0.05279257225276392, -0.02928566404868873, -0.5428618445464028 ], [ 0.4728569759841026, -0.2688717140105993, -0.002493654196288963 ], [ 0.08944210730340678, 0.5662221539991671, -0.03478898891198207 ], [ -0.3947668082697939, 0.1113086414826226, 0.1234150877265551 ], [ -0.4326284438416985, 0.4078525088590322, -0.02270959503126582 ] ]
[]
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 ], [ 1.573556981576664, 1.581149722163297, 7.972099905942938 ], [ 0.03708341286515052, 3.147242753163279, -0.00406536031409917 ], [ 1.574435071644507, 4.773392828803407, 1.592869793068816 ], [ -0.02273118175626385, 3.164305794481609, 3.149998623376202 ], [ 1.547143239535877, 4.75004448699946, 4.72024885469738 ], [ -0.04662608360243942, 3.18096684576888, 6.33592374952817 ], [ 1.541227659078825, 4.783458469581101, 7.93059225273596 ], [ -0.005884450454646298, 6.339313339790059, -0.03255839251553696 ], [ 1.553991400064982, 7.919456001875549, 1.586483852575424 ], [ -0.009372050724106388, 6.358087091240563, 3.211665158140702 ], [ 1.603544523893571, 7.888888349513821, 4.745131626619881 ], [ -0.01756505135711663, 6.350556130658704, 6.360393101418729 ], [ 1.558068450379984, 7.942761623676193, 7.891424299709752 ], [ 3.167411624721573, -0.01344087103847289, 0.02940125227160898 ], [ 4.740725926279486, 1.575024881690077, 1.593781243139237 ], [ 3.168162724779604, 0.01804980139456954, 3.177390355492552 ], [ 4.750579907040828, 1.589256622789655, 4.752584637195717 ], [ 3.156857173906111, 0.027078322092134, 6.344089590159083 ], [ 4.743189116469797, 1.551249779853158, 7.954414824576547 ], [ 3.203167767484175, 3.162616674351103, 0.003005910232243599 ], [ 4.761295677868754, 4.802549231056098, 1.578363061947993 ], [ 3.162447424338027, 3.138159982461523, 3.148484433259213 ], [ 4.736259175934374, 4.737708146046326, 4.749441126952842 ], [ 3.186345216184425, 3.189616476437171, 6.35299167084688 ], [ 4.773129678783076, 4.764571408121843, 7.910110061153458 ], [ 3.191291226566566, 6.335580989501689, 0.02168513167544359 ], [ 4.777748719139953, 7.922914182142735, 1.576119021774613 ], [ 3.194493116813951, 6.366378721881194, 3.181027275773549 ], [ 4.8106554016824, 7.952447464424546, 4.799178310795653 ], [ 3.157920663988279, 6.340731949899664, 6.328824868979695 ], [ 4.743857936521473, 7.902526210567513, 7.953024864469155 ], [ 6.356144451090469, -0.01327566102570838, 0.01214132093806663 ], [ 7.918325171788179, 1.612843534612034, 1.551609009880912 ], [ 6.363411311651927, 0.001605370124034621, 3.183123155935481 ], [ 7.927281532480168, 1.56211733069281, 4.778906149229378 ], [ 6.357672581208536, 0.009687190748454838, 6.331191679162561 ], [ 7.966376705500751, 1.587687382668411, 7.93633440317961 ], [ 6.393866224004941, 3.14622766308485, 0.01605028124008197 ], [ 7.932232852862717, 4.756413037491508, 1.569982721300508 ], [ 6.33952133980613, 3.168588794812524, 3.196316876954859 ], [ 7.936757143212274, 4.747367046792594, 4.725845885129819 ], [ 6.339706399820428, 3.184059506007826, 6.37656567266826 ], [ 7.938605473355081, 4.818399222280706, 7.956652594749443 ], [ 6.373130332402839, 6.357531571197644, -0.002532740195685384 ], [ 7.949706384212763, 7.955953594695437, 1.613531484665187 ], [ 6.329299659016379, 6.361523551506072, 3.170650664971827 ], [ 7.937612953278395, 7.904176170694993, 4.769849388529631 ], [ 6.373219882409758, 6.346253690326286, 6.34587219029681 ], [ 7.978018246400203, 7.948207484096955, 7.953636754516433 ] ]
[ 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 ], [ 0.235820666607555, -0.6703539730204578, -1.613918106119721 ], [ -0.1645997379529205, 0.364126453728344, 0.2807101627379046 ], [ -0.8932743648598308, -0.3793761678129717, -0.2925617823641733 ], [ 0.8972630737348496, 1.003115496662593, 1.595035684674135 ], [ -0.07773324001752879, -1.390125188804133, 2.270399655374423 ], [ 2.047887858683989, -1.004143054395531, 1.294562196802298 ], [ -1.637042479914199, 0.8209682623788289, -2.734579931579286 ], [ -2.009703887790137, 0.8019951276652274, -3.273875534874112 ] ]
[]
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 ], [ 1.436010050949469, 1.036714190098944, 2.869455311700777 ], [ 6.532268734698241, 1.75161551533388, 2.296705067448762 ], [ 7.846278106221654, 0.002223570171798195, -0.03552214274452292 ], [ 12.77185240678296, 0.8687626871226216, -0.622963028131569 ], [ 10.33588326857432, 2.002893744748219, -0.4948176682307612 ], [ 11.507394419088, 0.1573492721571699, 1.617104694941262 ], [ 9.083792881834915, 0.9265114715844265, 2.122723254006524 ], [ 14.32062718644489, 1.734676614025141, 1.955015221049012 ] ]
[ 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, 0.3238102699345637 ], [ 0.312050216847014, 0.4617114312458877, 0.1368272823121295 ], [ 0.01335289573362365, 0.6837254345253386, -0.04621663357698232 ], [ 0.9105980425336809, -0.1373865264105182, 0.7975169390793576 ], [ 1.133516880672375, 0.5891507475599082, -0.8553016260177759 ], [ 0.4996848926584119, 0.1302598032493059, -0.1429779884202113 ], [ -0.2564713812419475, 0.2807607297669547, -0.05579802329031512 ], [ 0.99533954783197, 0.1139823117795217, -1.339432485137065 ], [ -0.7944795632273106, 0.1799228583639815, -0.5700445756287941 ], [ 0.8255560166473231, 0.4269328369939223, 0.05921702803162128 ], [ 0.1462211068584424, 0.05884702665163378, -0.1868063658564824 ], [ 1.84924867760805, 0.2003590460590205, 0.1278189811959941 ], [ 0.3467379963307824, -0.2548503102945698, 0.854970455036672 ], [ 0.6915953365863725, 0.9647749548252607, 0.1935370588936599 ], [ -0.9670200564186615, -1.61255191865011, 0.5798142201317745 ], [ 0.4202485297707764, 1.070902524475216, 1.542757997892276 ], [ -1.126368744602371, 0.2723663061271117, -0.4782800101062234 ], [ -0.289824944765188, 0.2688834975799025, -0.1793705769071215 ], [ -0.95504611339495, 0.2698022034897901, 0.713358375464309 ], [ -0.1576445082595005, 1.284946585990835, -1.28611295499504 ], [ -0.6574573186016515, -1.174806791154243, 0.4778586078781807 ], [ 0.9298882798575613, 0.1092897365889851, -0.1980080527517022 ], [ -0.9548783151256182, -1.157832696581868, -0.324355195864815 ], [ -0.9370012380192256, 0.8874080201748391, -0.2063241825867835 ], [ -0.8175586070114053, -0.5675105186728691, -0.1383001892919474 ], [ 0.1606287216669501, 0.7033142495306008, -0.7812307582397232 ], [ -0.4851671772524341, 0.1600760914933461, -0.2457089664216963 ], [ -0.3851785023248485, -1.300916008964689, 0.6926101928750549 ], [ -0.5890100808496918, 0.1648365525700749, -0.05925468483687515 ], [ -0.03576969167817323, -0.7444321043025081, 0.1591076602834231 ], [ -0.5357941283861767, 0.500108686962112, 0.09183571186040905 ], [ -0.3878467438043658, -0.8109419818852075, -1.048407549173619 ], [ 1.341758090001457, -0.313013317642538, 0.2808436202540373 ], [ -1.337967004687957, 0.04961348307232663, -0.1662495814091002 ], [ 0.8901864199347, 0.06499905926201045, -0.7366706742441554 ], [ -2.29005041675491, -0.2031044145517404, 0.8050069534439777 ], [ 1.160716782610036, 0.6284548472904681, 0.08730966724890032 ], [ -0.5728178330763515, -0.1787235469965673, 0.2234604188510526 ], [ 1.619079430870131, 0.5506841778332766, 0.7593063349866538 ], [ -1.850052211822453, -0.05413687651238058, 0.4953895748489631 ], [ 0.8289140010063151, -0.647010322556595, -1.249219308524295 ], [ -0.3347564442689303, -0.669915371765098, 0.6575526068344396 ], [ 1.52431983299501, -0.6978723782037232, 0.8724184276405924 ], [ -1.205855899164622, -0.2236136945246109, -0.9193320064459957 ], [ 0.5659063756118092, 0.1050913868297491, 0.2793852276769447 ], [ -1.571013453878317, -0.5378816283444269, 0.4372201090623657 ], [ 0.2296061219553502, 0.9450091837451177, -0.5430220192914093 ], [ -1.507180272930382, -1.226743801607314, 0.2589447219279823 ], [ 0.7225363845056129, 0.04712362625219903, 0.421136698048618 ], [ 0.1115327610846273, -0.1828736713098814, -0.3585638733753778 ] ]
[]
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 ], [ 1.549656469730055, 1.512843256885781, 7.943592363740381 ], [ -0.01038202080213902, 3.084389648307102, 0.001529440118168092 ], [ 1.551486009871409, 4.768471918423206, 1.577656271893385 ], [ -0.04073713314744545, 3.158539044036056, 3.225779179231185 ], [ 1.572320811481154, 4.744303626555907, 4.801221630953525 ], [ 0.008055750622405988, 3.163513334420381, 6.387336213500418 ], [ 1.533394048473583, 4.74281303644074, 8.030772110476088 ], [ 0.05064109391264843, 6.376761512683392, 0.02326789179773132 ], [ 1.571843061444242, 7.949386344188037, 1.582956912302924 ], [ 0.00100836007790824, 6.36640159188296, 3.169344484870909 ], [ 1.501022625972491, 7.905791970819834, 4.755261687402553 ], [ -0.04236262327303458, 6.37217620232912, 6.328670928967803 ], [ 1.544591149338697, 7.875859518507183, 7.93023838270862 ], [ 3.174678095282997, 0.08586346663401069, -0.04000344309075884 ], [ 4.73726763601229, 1.566929911064641, 1.522295407616076 ], [ 3.230575789601782, -0.00989576076456944, 3.186093756164997 ], [ 4.783440109579684, 1.57589727175748, 4.783282829567532 ], [ 3.204952697622083, -0.05653208436780002, 6.317892948135071 ], [ 4.757146667548191, 1.523747767728288, 7.982788686768779 ], [ 3.172991275152669, 3.251315891204211, -0.01183172091414621 ], [ 4.732130055615349, 4.780232879331885, 1.617353474960483 ], [ 3.204645147598321, 3.234935959938659, 3.210644548061848 ], [ 4.814361941968775, 4.744318596557065, 4.80226166103388 ], [ 3.198770707144447, 3.179757895675474, 6.39174498384105 ], [ 4.758075597619962, 4.742185836392283, 8.006501038600849 ], [ 3.207419747812692, 6.393733993994725, 0.03338422257934251 ], [ 4.82495447278718, 8.030999580493663, 1.562789530744745 ], [ 3.21012025802134, 6.369520302123919, 3.190638556516139 ], [ 4.779986469312847, 7.966546315513855, 4.754864187371841 ], [ 3.196102216938274, 6.3199655082952, 6.377536922743302 ], [ 4.783571479589833, 7.969532675744588, 8.007438968673315 ], [ 6.336073569539748, 0.02909617224803779, -0.01423230109962061 ], [ 8.023220719892649, 1.593734213135604, 1.585249502480055 ], [ 6.348374820490172, 0.02296725177450317, 3.199369327190698 ], [ 8.053033822196081, 1.627602325752333, 4.737300456014826 ], [ 6.310620107573153, -0.03369034260299405, 6.359060411315764 ], [ 7.966531525512712, 1.594349693183157, 7.919408221871857 ], [ 6.276053024902421, 3.136521742334949, -0.03349594258797425 ], [ 8.04514239158637, 4.775368108956022, 1.559027420454076 ], [ 6.323946508602783, 3.20820172787311, 3.228422209435391 ], [ 7.963223455257123, 4.830908133247172, 4.744606976579345 ], [ 6.298807026660447, 3.209538687976407, 6.332415219257093 ], [ 8.002263198273424, 4.786445709811903, 8.003807618392749 ], [ 6.364152121709161, 6.361336831491645, 0.007806700603163804 ], [ 8.107129496375638, 8.05531693237248, 1.511092226750492 ], [ 6.381915613081611, 6.338199259703983, 3.179073155622569 ], [ 8.010232548889155, 8.04295298141721, 4.727999295296197 ], [ 6.334443369413793, 6.371430922271538, 6.356246091098324 ], [ 7.943004773694981, 7.978326446424015, 7.98635201704409 ] ]
[ 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 ], [ 1.538768802060435, 0.1725431423933525, -1.018726544320091 ], [ -1.37065242385748, -3.110088869319203, 2.698628138544713 ], [ 0.9892958579033884, 3.437358611255311, 1.330523041987735 ], [ 3.557253603322018, -0.8957012607553805, -1.39725465271312 ], [ 0.9695740258897084, 4.014470607617397, -1.885306099743296 ], [ 0.4205719890788162, -0.4995930761273945, 0.2480360318954737 ], [ -0.760807701726368, 3.377272827642907, 1.026883249596126 ], [ -0.1063780777850476, -4.691857219961894, -1.588002426243119 ] ]
[]
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 ], [ 4.426567622006887, -0.0118795709178432, 0.06455285498750336 ], [ 6.704241867985284, 2.355486171990328, -0.2304794578073777 ], [ 6.593635609439588, -0.1681136729888524, 1.441078111341039 ], [ 4.377101248185, 2.311107418561522, 1.701711891478209 ], [ 8.913931318711018, -0.1793406138562721, 0.2740037811701679 ], [ 11.2728002509627, 2.077178840487657, -0.05203035401998589 ], [ 11.32254158480584, -0.3540127673518476, 1.472096293737576 ], [ 8.96778671287201, 2.472358991020193, 1.856074233404602 ] ]
[ 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 ], [ -0.4834980477489818, 1.927270143736673, 0.7394075353046028 ], [ -1.472400346021727, -0.3589098511444342, -0.9221772975927974 ], [ 0.1082302991087711, 1.496062136860291, -0.9522174121475531 ], [ 0.1119383618030484, -2.37759196360559, 0.7728441647512967 ], [ -0.004876870062981387, -1.174211732942021, 0.9528693068848185 ], [ 0.8523908339167245, 0.520803365082741, -0.4114744387808434 ], [ 0.8207812245228524, -1.990329732083489, -0.5856026323513992 ], [ 1.136234536725808, 0.03169086172720813, 0.7802741427959713 ] ]
[]
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 ], [ 4.529076459926958, -0.08968134692898894, -0.06166095476406841 ], [ 6.767489162871916, 2.224089281838299, 0.06353904490917373 ], [ 6.700946977730713, -0.07286528562974104, 1.648574407372684 ], [ 4.505541428108586, 2.294057007244168, 1.518628117332733 ], [ 8.901890617780726, 0.08410835649840687, -0.04025567311024703 ], [ 11.07909835599685, 2.25050009387886, 0.07852934606735906 ], [ 11.07564454573, 0.1226714994778848, 1.671888989174023 ], [ 8.852727363982257, 2.290009846931475, 1.559284790473961 ] ]
[ 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 ], [ 0.6216772009396847, -1.532057967603358, -1.036739800504494 ], [ -1.441850303401296, -0.1192972401921016, 0.5417805122382183 ], [ -0.4418850461413895, 0.9263187684420205, -3.356071522538378 ], [ 1.762283043047886, -0.9414287876951039, -0.1833482274088971 ], [ -1.06525940411713, 0.7974102837243086, 0.730627839257531 ], [ 1.251874474958075, 0.09766654943935729, 1.528252488087568 ], [ 1.276935176085036, -0.9735908594248914, -2.391857496456636 ], [ -0.1818947637525809, 0.9112002816630563, 1.519661198621372 ], [ -2.058890210839562, -1.061025016728361, 1.046331205266554 ], [ -0.42052927749819, 0.4594716520843591, 0.2405174669733463 ], [ 0.2803441595884163, -0.8351762222203569, -0.465628181872021 ], [ 2.740937894412812, 0.4181875171633915, -0.320730139661685 ], [ -1.128050023101071, 0.02194884501768577, -0.4119859723786056 ], [ 0.3184404728357532, 0.5654233230577131, -0.09960520481290416 ], [ -0.5201357373591217, 0.5103734501018364, 0.6945251986878315 ], [ 1.603556074431328, -0.136344568008613, 0.2281035950184976 ], [ 0.7912987882521659, -0.7898178818556775, -0.05733193629178605 ], [ 0.5768590644567511, 1.044829384776438, -1.024337823495905 ], [ 0.3340360469112022, 1.241050624999964, -2.450536875743792 ], [ 0.669457812176624, 0.8065595694560161, -0.2711948908515555 ], [ -0.5205982564614595, 0.4492143245397297, -0.7900364964665809 ], [ 1.023234817484305, 0.7355434461630707, 1.429408432499316 ], [ -1.213490735325157, 0.325999745856404, -1.224325871684497 ], [ -0.05933518567426237, -0.4907691112106941, -0.2733180163919637 ], [ 0.05256032042648065, 0.7356519839022875, 0.9788043563761873 ], [ 0.6184915756767162, -0.2308501193417447, 1.407330874201828 ], [ 1.558696574584385, -0.3123013439641747, 0.9106665543860216 ], [ -1.248939709850148, 0.0251008674437216, 0.8859154941172714 ], [ 0.7458998359600462, 0.7401408407103041, -1.518487576433865 ], [ -1.076703986947197, -1.457759677740297, 1.183720004733739 ], [ -0.1802421173048748, -2.290565547513299, -0.4688325445913273 ], [ -1.046306136089485, -0.424541920785914, 1.952774910273244 ], [ 0.05967581018680981, 0.08732958394796352, -0.4758371296342455 ], [ 0.8998453002708786, -0.2845513900302693, -0.1839590596630001 ], [ -1.399263244502347, 0.260535792041999, -0.4898288016853855 ], [ -0.2871087929698078, 1.949884233537076, -0.3211370404488326 ], [ 1.108611652316472, -0.828155140867636, -0.6640237089317943 ], [ 0.5026482470510268, -0.7750730750998323, 0.7743696296203615 ], [ -0.6511924100759657, 0.4628184612838901, 0.5666813891862272 ], [ 0.9382655184852721, -2.284558151601368, -0.1616830051141085 ], [ -0.4908943499172156, 1.064029025630403, -0.3317826285916009 ], [ 1.262390399240935, -0.8889233689557733, 1.618416358149642 ], [ -1.154986695258445, 0.602317542030451, -0.8266159357537176 ], [ 0.02346676923019755, -0.7612578530199853, 0.3804740726675283 ], [ 0.4212953736507759, 0.3846050516875298, 0.7993099477739593 ], [ -0.2715276977755832, 1.180837586366681, -0.006257041106338496 ], [ -0.4010956017449733, -0.6028832776324712, -1.467222764651184 ], [ -1.346014945986897, -0.4969732158841526, 1.343428045119039 ], [ -0.3847139228355064, 1.117532184671212, -1.326456445103011 ] ]
[]
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 ], [ 1.503053836129427, 1.696275051058147, 8.005109008493296 ], [ 0.05569371430302559, 3.165879634603208, 0.01937776149717081 ], [ 1.628113755791847, 4.703957753438693, 1.795982878761804 ], [ -0.1378200506482969, 3.179613665664331, 3.162060384308122 ], [ 1.666330028744525, 4.721937054827814, 4.7578741876044 ], [ -0.07104910548941874, 3.151311743477658, 6.248055832739291 ], [ 1.539383688936356, 4.809465711590481, 8.066213823214397 ], [ 0.03916015302560428, 6.295116596375317, -0.02838329219295901 ], [ 1.691464580686478, 7.962579625207381, 1.496828855648471 ], [ 0.06737926520587836, 6.341462929956141, 3.163413164412641 ], [ 1.547509919564207, 7.969707185758073, 4.798094880711944 ], [ -0.1077522383251879, 6.300385946782439, 6.374678802522476 ], [ 1.641970646862462, 7.938498883346846, 7.971149535869508 ], [ 3.143835332900013, -0.01932877149338574, 0.008019210619582821 ], [ 4.800183010873278, 1.545395159400816, 1.552430919944415 ], [ 3.068033377043378, -0.02163658167169251, 3.17015925493386 ], [ 4.675602861247926, 1.604541843970626, 4.780286829336053 ], [ 3.119870021048397, -0.007597010586962668, 6.445675638007856 ], [ 4.70465744349275, 1.544787509353867, 8.060929762806136 ], [ 3.143321342860301, 3.13425248215962, 0.04083870315529296 ], [ 4.787131669864902, 4.753671867279721, 1.595334423259239 ], [ 3.113555790560545, 3.079040027893778, 3.111307090386805 ], [ 4.824617092761113, 4.779510519276074, 4.802181371027676 ], [ 3.123153351302075, 3.204638577597813, 6.378147372790465 ], [ 4.752507847189784, 4.748187276855968, 7.855690596948883 ], [ 3.177601665508878, 6.337867239678331, -0.1106670485503929 ], [ 4.708353993778355, 7.950084774241999, 1.519253927381083 ], [ 3.28687630395169, 6.351773040752724, 3.1137791305778 ], [ 4.734568035803713, 7.930391002720412, 4.828399453053344 ], [ 3.225539599212674, 6.436426687293262, 6.27096556450935 ], [ 4.815507992057321, 8.056524732465798, 7.947167564016606 ], [ 6.462193429284058, 0.04913337379615849, -0.0859432266401731 ], [ 7.914726401510127, 1.566137111003387, 1.603967853926278 ], [ 6.261045363742895, 0.01196424092438502, 3.180109705702655 ], [ 7.977347756348398, 1.532685808418862, 4.787316039879146 ], [ 6.394419004047651, -0.07753405599046109, 6.376518482664614 ], [ 7.864087607597655, 1.671288719127645, 7.970170505793867 ], [ 6.311774167662317, 3.244093090646161, -0.057652824454391 ], [ 7.966436205505346, 4.739771546205748, 1.54203121914091 ], [ 6.256652343403478, 3.276460333146929, 3.163963314455147 ], [ 7.958627764902048, 4.712142944071099, 4.751736527130189 ], [ 6.246040302583567, 3.183509125965303, 6.251623983014974 ], [ 7.975561816210412, 4.718048434527371, 7.957439114810211 ], [ 6.345726010285516, 6.399769054461009, -0.04909534379322018 ], [ 7.921838922059657, 7.898633220266731, 1.531620948336589 ], [ 6.411861305395282, 6.321081568381431, 3.152782033591256 ], [ 7.977895636390729, 7.972037725938135, 4.842125364113842 ], [ 6.445365857983923, 6.378143192790144, 6.286416905703157 ], [ 8.03920404112756, 7.888432149478574, 8.053022012195166 ] ]
[ 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 ], [ 1.771635640046029, -3.129965699242639, -3.458195242691215 ], [ 2.070073563897476, -2.491972127676928, 3.921508895869618 ], [ -0.2960959753412252, 2.772163746349905, 2.834477941482594 ], [ -0.5712391817988992, 3.245869538791975, -3.853941014478454 ], [ 0.6032019058769436, 2.14824201119183, -2.085836285794173 ], [ -0.05088051877186298, -6.143814387784879, -0.2770382270661274 ], [ 0.7394233667430172, 7.512020076602535, 1.870561101598601 ], [ 1.291247175861552, -2.831546079444543, -2.346466569477877 ] ]
[]
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 ], [ 4.452127963981737, 0.1258799597257778, 0.236753658292137 ], [ 6.618847261387499, 2.36291518256431, -0.3122777941273069 ], [ 6.707264208218796, -0.1521949317589336, 1.315894871669091 ], [ 4.492706607116939, 2.127836204401563, 1.840180332176603 ], [ 8.93020353996825, -0.1595166023246228, 0.1935838349567363 ], [ 11.27398595105432, 2.312872388697888, -0.2018165355928138 ], [ 11.19255726476295, -0.4933995181211915, 1.332818462976648 ], [ 8.857862704379029, 2.299834827690575, 1.809864329834318 ] ]
[ 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 ], [ 4.574685503122429, -3.451003632252396, 4.836283685687167 ], [ 0.08543776597538562, 0.2734656139992261, 2.188167130104009 ], [ -0.3988797868906166, -0.188389923729972, 0.7029982282397845 ], [ -6.691593620390798, 3.901901741904468, -3.855634084866374 ], [ -0.3517173066431853, -0.4382574790095021, 0.2049721352521277 ], [ -1.058883564647395, -1.184228815476313, 2.578399586705483 ], [ 1.781391902395165, -0.134478975088891, -2.16017789263676 ], [ -8.227539965863006, 4.923137157741772, 5.310581033997189 ] ]
[]
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 ], [ 1.284609589251918, 1.251198586670506, 1.755886675663879 ], [ 6.472597930087937, 1.781158817616464, 2.053421868652138 ], [ 7.815020543806622, -0.03702874286092617, -0.03412725263675076 ], [ 13.01598909564552, 0.5363758414416426, 0.4552419151730469 ], [ 10.39709869330397, 1.803394809334468, 0.1541155519073252 ], [ 11.70207767412968, -0.1043397080615276, 2.408826966111561 ], [ 9.015880346587837, 0.8837017582768487, 2.411345786306171 ], [ 14.76946926112347, 1.274931028504131, 2.921838705748039 ] ]
[ 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 ], [ -2.905704888703996, -0.1186398842348116, 0.4678785900634273 ], [ 1.27245538223353, -1.361404523109675, -0.700249574327134 ], [ -1.819585422301626, 1.145029768104018, 2.136389932705177 ], [ 1.037837845156577, 0.3865604893418158, 0.1565508580103388 ], [ -1.893307321354187, -1.169394965939742, -2.85633375926493 ], [ 1.837114071801879, 0.6751220174377939, 0.8651384153812723 ], [ -0.1145500941848896, 0.3875971638517003, -1.057254916152248 ], [ -2.569334972721415, -0.5467654138113142, 1.639523341416359 ] ]
[]
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 ], [ 1.429035070410566, 1.084031643754801, 1.800188809086765 ], [ 6.366437271885718, 2.063145429403404, 2.207181130531936 ], [ 7.91203404130211, -0.1643756527000444, 0.03773365291538966 ], [ 12.92743991880401, 0.7028642243049212, 0.3721538587534707 ], [ 10.49809932110752, 1.757349135776873, 0.5264731706765386 ], [ 11.64036141936134, -0.192819034897646, 2.65153012486337 ], [ 9.111647103986998, 0.7650980691132525, 2.558500517675687 ], [ 14.42906849482332, 1.678651259696492, 2.581002799414265 ] ]
[ 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 ], [ 0.1250914161106782, 1.004365419966619, -3.216595953540312 ], [ 2.359286745683185, 0.5650827359525034, 2.636067712984119 ], [ 1.871605447895915, 1.955931168394205, 3.448932646194435 ], [ -3.132855491780547, -3.059766656634253, -3.286486086719899 ], [ -0.002608045504395152, 1.481810607275744, -2.046066913227965 ], [ 0.4346554130978372, -0.09640837491451731, 0.6224127300479391 ], [ -1.660888702471437, -1.351682178801749, 0.1843730657141101 ], [ 1.379827064882246, -2.547530338110838, -1.545951438320488 ] ]
[]
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 ], [ 4.517828919057946, 0.02775435214436595, 0.1346060803999781 ], [ 6.665783695013917, 2.134822664941353, -0.1393726307682529 ], [ 6.663202964814523, -0.1282895499119481, 1.369502135810913 ], [ 4.640774058556972, 2.415394806619007, 1.764710476345626 ], [ 8.942646860929647, -0.0892914768988664, 0.2351827581707656 ], [ 11.13691913046422, 2.209693200726024, 0.06147079474937624 ], [ 11.23175545779149, 0.03251754251238159, 1.686849610329915 ], [ 8.876739825837518, 2.348303481435376, 1.792563758497635 ] ]
[ 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 ], [ -1.383309661054364, 0.2735108328710079, 2.755637084777768 ], [ 1.583320378638421, -4.099261040304237, -2.406123295434892 ], [ -3.962411269668996, 4.242326853257707, -3.16381137757781 ], [ -0.3376658066018613, -0.1968943057207467, 2.515995424684149 ], [ 4.917573637536933, -1.343965545826153, 3.531534846975796 ], [ 0.4686011424300722, -5.745347040182913, -0.6817457533168465 ], [ 0.2818904098898717, 3.544856003939302, -0.6545978625595926 ], [ 0.1581090314426506, 1.702355360140497, 1.400913423972389 ] ]
[]
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 ], [ 4.702846033352798, 0.01001360077367419, -0.2131628464694558 ], [ 6.708159038287933, 2.384921224264548, -0.003852130297624434 ], [ 6.866814020545987, -0.1739665134410562, 1.547363999552933 ], [ 4.660370330071026, 2.219931591517066, 1.433368170745351 ], [ 8.76392586712125, 0.1288189099528476, -0.3527256872524047 ], [ 11.05909999445173, 2.667610926105811, -0.1551522519874222 ], [ 11.06924471523553, -0.008950430691530453, 1.413114999180544 ], [ 8.915563618837135, 2.173383797920675, 1.274237088450514 ] ]
[ 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 ], [ 0.3330490262809106, 0.2234436856663044, 0.2422362165368901 ], [ 0.3398074239697627, -0.3536424626378701, -0.5681379812533977 ], [ 0.7339201969276723, -0.5148403443764179, -0.1775870710973019 ], [ -0.3016532947777743, -1.484667372003049, -0.06029656584935934 ], [ 0.3190568792050238, -0.7186315808909284, 0.3095490604517387 ], [ 1.020745834600185, -0.2976797957046531, -0.8133515213007366 ], [ 1.017866767732563, -0.3063279885370369, -0.7266815552617932 ], [ 0.4614185683762083, -0.05935993820733421, -0.06961297463097144 ], [ 0.4068855558716694, -0.9042392264018638, 1.202240528701782 ], [ 0.2813289777351915, 0.8189427284683486, -0.06974099617965251 ], [ 1.310067015785027, -1.85835391066211, 0.01074989041591803 ], [ 0.860489944145582, 0.5488884575342922, 0.9769418011353764 ], [ -0.4598918787926649, 0.1299131720002077, -0.817391730891192 ], [ -0.3401854180532483, -0.9509709658485561, -0.2371695386078296 ], [ 0.5446510785794408, 2.208155659417486, 1.328563307233712 ], [ -1.646450870330487, 0.127435618841323, -0.537546648274401 ], [ 0.5402165936856872, 0.9924794746546366, 0.8257642786320797 ], [ -1.429987515324257, 0.7325371132796239, -0.4058934141028705 ], [ 0.2012319737478013, 1.312265541473428, 0.2872693128079485 ], [ -0.6170026836569378, -0.4269370060139946, 0.7054063066838787 ], [ -0.4735709584789464, -0.487009863425146, 0.2812646864771284 ], [ -1.769301386810905, -0.5303779597085351, -0.4554184147177863 ], [ -0.1940066714636648, -0.5077013324728956, -0.05302144344818607 ], [ -1.10264583475473, -1.21289500367812, 0.5156886298664151 ], [ 0.4084211914913092, 0.3860374766373332, -0.8398518192675588 ], [ -0.1021984688168059, 2.326827118885991, -0.07986907262287526 ], [ 0.4531319662532357, -0.4523115311375198, -0.5362888717311445 ], [ -1.423135563127496, 0.4842809762830073, -0.6878239814567985 ], [ 1.74286618205151, -0.4166435706842699, -0.3908636946146298 ], [ 0.2219477874725337, 0.4328158128834784, 0.6009160824750963 ], [ 0.4666555254588724, -1.039621187486323, -0.7335183509383217 ], [ -0.2780776321400691, -0.2581432133345585, -0.4134016402405164 ], [ -0.5887377110387035, -0.2088556952302036, -0.2019263988661064 ], [ 0.2512731346594045, -0.5915072157954782, -0.9500667071935824 ], [ -0.8015817960672014, 0.5315956712840366, -0.03078370701758773 ], [ 0.2017255016507794, -0.644039507135155, -0.3707179267364336 ], [ -0.1400792508478495, 1.025222826907162, 0.5733168105583586 ], [ 0.7413153123296434, -0.9248298987937115, 0.331233322806585 ], [ -1.484550111421347, 0.2071732754105873, 1.125869141350336 ], [ 0.5452846050431184, -0.1344615591039318, 0.1056291967177815 ], [ -1.106191136795417, 0.3187804042678304, -0.2984238206739931 ], [ 0.3856245120815368, -0.4517424855165894, 0.2422938191873031 ], [ -0.7507461102719768, 0.05457595007715686, -0.3562401082230875 ], [ -0.05565801177004818, -0.1443149703041601, 0.2032650431320625 ], [ -0.8350180250803271, 0.1754308068058152, 0.1069867071349402 ], [ 1.474246317457579, 0.7693754349023808, -0.1639899005369426 ], [ -1.175555795612301, -1.092942332500803, 0.8577126792102181 ], [ -0.2509734076048093, 0.5264821295119759, 0.5555261965066836 ], [ 0.06225226632718556, -0.4728293046242258, -0.3106576023233203 ] ]
[]
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 ], [ 1.570480331338955, 1.585425222493632, 7.925371932332625 ], [ -0.005519940426483408, 3.150136523386857, 0.03241569250451162 ], [ 1.583407292337722, 4.77575327898578, 1.608896554307081 ], [ 0.05419250418703864, 3.234659269917281, 3.177970275537358 ], [ 1.578898981989399, 4.82293982263152, 4.746311606711049 ], [ -0.05263297406654572, 3.183560155969245, 6.406844005007633 ], [ 1.507671466486196, 4.769968208538811, 7.963555665282789 ], [ -0.02642654204177596, 6.383706403219969, -0.01059535081862139 ], [ 1.542767919197829, 8.006743608619589, 1.484625374705602 ], [ -0.01176053090864591, 6.326060498766114, 3.150541893418178 ], [ 1.494160575442313, 8.049145691895673, 4.75785814760316 ], [ -0.0623333348160181, 6.349342740564953, 6.294094356296335 ], [ 1.602324993799347, 7.920034931920277, 8.009206928809911 ], [ 3.167654534740339, 0.0188946214598423, 0.006398540494366086 ], [ 4.747853966830214, 1.470856503641786, 1.49846729577506 ], [ 3.222361588967134, -0.007860760607340603, 3.204361467576403 ], [ 4.739023936147986, 1.548175599615639, 4.710535953946938 ], [ 3.220350558811757, -0.03258708251775361, 6.399471904438049 ], [ 4.762798097984833, 1.528904358126699, 7.891273939698135 ], [ 3.194832376840163, 3.157048883920922, -0.05248766405531871 ], [ 4.813705441918053, 4.756622827507717, 1.566557371035858 ], [ 3.283850513717911, 3.188435656345938, 3.168167894780003 ], [ 4.792439570275002, 4.789787630070106, 4.768123488396285 ], [ 3.209097727942337, 3.241179830421074, 6.299567026719165 ], [ 4.739636166195289, 4.74129883632375, 7.957541644818131 ], [ 3.166720714668191, 6.210215779815681, 0.01868394144356467 ], [ 4.735822425900631, 7.931865002834295, 1.640800646772065 ], [ 3.220252328804168, 6.343155240086891, 3.208053837861683 ], [ 4.659118369974297, 7.945638353898454, 4.822120052568184 ], [ 3.115171040685343, 6.341646439970318, 6.34449805019064 ], [ 4.740205186239253, 7.959852284996659, 8.003399498361217 ], [ 6.409125895183939, 0.004000540309091026, 0.04741878366368525 ], [ 7.982690976761229, 1.594762403215044, 1.592433293035092 ], [ 6.344376730181269, 0.0232298317947907, 3.232933779783965 ], [ 7.971484455895387, 1.578222051937098, 4.766684018285068 ], [ 6.351241890711688, 0.02653568205020836, 6.377771592761432 ], [ 7.952288004412225, 1.509762796647777, 7.93533675310253 ], [ 6.323553648572429, 3.202343817420513, -0.03847705297282639 ], [ 8.006775628622066, 4.747005626764669, 1.519713327416578 ], [ 6.360236901406662, 3.165212514551664, 3.137003522372172 ], [ 7.979952196549625, 4.744722066588235, 4.754147787316489 ], [ 6.330588089115925, 3.189701706443755, 6.321239338393618 ], [ 7.942479823654423, 4.759942797764224, 7.941139943550899 ], [ 6.35194798076624, 6.375022192549008, -0.01061888082043937 ], [ 7.972583005980264, 7.918068971768381, 1.576604351812111 ], [ 6.2890047259031, 6.318657618194149, 3.176993395461881 ], [ 7.953420024499686, 7.991198167418513, 4.716898514438523 ], [ 6.354356870952357, 6.348088310468032, 6.323177518543367 ], [ 7.935199173091902, 7.974182956103878, 7.963928245311575 ] ]
[ 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 ], [ -7.618191007012125, -0.06830216919375282, 9.965440534017699 ], [ 0.4487378883486917, 0.9013565347653061, 1.571517991293221 ], [ -0.5986062694502753, -0.9833026911222985, -0.08737987210795937 ], [ 2.266097929116623, 0.3979902832157219, -2.486690143983056 ], [ -2.422913114553896, 2.415580861564655, 0.9505561125193447 ], [ 0.8188758704548813, -0.6209524174470623, -1.298795771622331 ], [ -1.073391818836867, 0.0767224022169012, 0.266994659236716 ], [ 1.046089210524766, -1.535724864863664, 0.9892507288254144 ] ]
[]
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 ], [ 1.470548353617978, 0.7498185079327182, 0.8891339186965497 ], [ 6.467072419661023, 1.779631397498451, 2.052762288601178 ], [ 7.842556215934093, 0.01208919093403896, 0.0814117762900628 ], [ 12.90732152724961, 0.8420244850567657, 1.152295609029033 ], [ 10.54139539445267, 1.407361708736032, 0.568768043944339 ], [ 11.60623507672465, -0.0731925156550236, 3.104838649887038 ], [ 9.11318303410567, 0.7700080794926114, 2.521833794842731 ], [ 14.20855388778585, 2.168221137521797, 3.324346406846718 ] ]
[ 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 ], [ -2.496292217817621, 1.546906592150423, 1.258973943790685 ], [ 1.211215994963657, 4.641829582529035, -1.776642576966202 ], [ 2.65396012302763, -4.018789261383608, -1.919235555657846 ], [ -1.361568791537213, -2.583763982611486, 1.27746550120161 ], [ -1.902997369331413, 0.5004142967303322, 0.8183336616331526 ], [ 1.967540113590562, 3.556299320609038, -0.6396060838796359 ], [ 1.122201486623872, -1.603942451430122, -0.5441725637187794 ], [ -1.952896472246538, -1.721638509396343, 0.7368857533064405 ] ]
[]
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 ], [ 4.611484086293962, -0.0666749651514622, -0.05992599463002135 ], [ 6.734891280353329, 2.073342030191217, 0.2230929072366757 ], [ 6.684548806463752, 0.1789072638227904, 1.805374429487418 ], [ 4.582013714017013, 2.403665475712772, 1.508904476581461 ], [ 9.002575815559897, -0.04553630351824056, -0.0096165307429954 ], [ 11.07207239545401, 2.024735726435781, -0.004907810379188859 ], [ 11.09592562729696, 0.03133991242139533, 1.599915253613165 ], [ 9.017695166728055, 2.367163872892574, 1.588233022710569 ] ]
[ 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 ], [ -2.841765337318153, 2.008037034212614, -3.099216909456331 ], [ 3.75894334156582, -1.955607168089806, 3.43701209635064 ], [ 2.694017366182012, 0.80670747344574, 2.476343321174002 ], [ -2.333254975383822, -0.9357349854168173, -3.226609510636486 ], [ -0.1164337167384522, -1.874220587976311, -1.865386691584093 ], [ -0.3938101242720634, 5.443988160278053, 0.2622260487914364 ], [ -0.1082204658737967, -4.302627763335156, 1.097788318475629 ], [ -1.657725211603453, 2.303527166697186, -2.177280478725926 ] ]
[]
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 ], [ 4.532305560176445, -0.2094328461812676, 0.1097767684816079 ], [ 6.561128176927989, 2.315668588913929, -0.2333710680307902 ], [ 6.575900778069354, -0.04241300327692699, 1.413221869188801 ], [ 4.532569110196807, 2.133878404868397, 1.674133949347474 ], [ 8.981681593945563, 0.3116508040788646, 0.4995063185930173 ], [ 11.21149611622621, 2.382315784063246, 0.2147217365898997 ], [ 11.31001741383819, 0.5408267717855311, 1.759595205950409 ], [ 9.018396286782226, 2.355187671967265, 2.098110092104855 ] ]
[ 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 ], [ -0.3065253592680784, 0.03178213755343348, 0.6684469959387088 ], [ 0.4706271416124313, 0.5018790978448175, -0.507961382747913 ], [ -0.05998147395625172, -0.3343788213902418, -1.531937344677488 ], [ 0.5059311539711853, -0.2295052306249362, -2.654031254169653 ], [ -0.2969597514453204, 0.1898377003658399, 1.576148757868033 ], [ -0.02541106966767242, -0.2657249392413819, 1.159295265073143 ], [ -0.6297240546300594, -0.2058621321433132, -0.266628414720753 ], [ -1.225090579774, 0.03289374064586314, 0.4455276654673412 ] ]
[]
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 ], [ 1.309257551156277, 0.9255699915116856, 2.073197480180048 ], [ 6.469955089883745, 1.768992666676479, 2.299647767676122 ], [ 7.794271402203497, 0.005964790460853554, 0.1484724314713246 ], [ 12.97273984230399, 0.9490206833235405, 0.2403599485707674 ], [ 10.41557858473177, 1.848543932822794, -0.02240319173092259 ], [ 11.7121721649096, 0.04906381379078412, 2.295193587331982 ], [ 9.135474985827997, 0.9461319331003489, 2.324210499573896 ], [ 14.3581786293462, 1.831697811521224, 2.378437573763606 ] ]
[ 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 ], [ 2.520440507407757, -1.288853597056994, -3.54281890828869 ], [ -3.595434277008394, -2.125472561943123, 3.751855749479728 ], [ -3.931558498812115, 2.458351499016836, 3.76160241369228 ], [ 1.165264645518, 1.292802616614636, -3.500086304851852 ], [ 4.015627719215049, -0.7491504940973434, -3.414016835454231 ], [ 1.585020723732307, 5.40796226497875, 2.151591073320845 ], [ 0.2139479134312272, -5.050369269040909, 2.078519068464896 ], [ 3.281265777097496, 0.5181569287674889, -3.783794718251495 ] ]
[]
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 ], [ 4.502034897837664, 0.06810807526218787, 0.2896900123821226 ], [ 6.812665816362371, 2.310963778550424, -0.153807391883516 ], [ 6.825217947332177, -0.1279049998822366, 1.426385930205887 ], [ 4.54383480106722, 2.205201010378947, 1.89094850609907 ], [ 8.788551949023917, 0.0201069715535116, 0.1700953931419648 ], [ 11.05673716426917, 1.983343523237724, -0.3131849641973969 ], [ 11.15286255169604, 0.2112180663191974, 1.27148614823797 ], [ 8.80271699011834, 2.199538419941442, 1.780370217555534 ] ]
[ 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 ], [ 1.714890243038495, -0.397592964089634, -0.2946198064785272 ], [ 0.4269464230821345, -0.6001156774144447, -2.541263188044486 ], [ 0.4737650869674504, 0.3717529222338, 2.322026283329213 ], [ -2.000252029304475, -0.02509967415658327, 0.1170191945226335 ], [ 0.9167185908077008, -0.2199793822431661, -2.264748163441052 ], [ -0.3377793305572639, -0.3619736437360153, 0.438851438624801 ], [ 0.4709651868663238, 0.3236753789829622, 0.6799664126200597 ], [ -5.674650891791844, 3.412766637149287, -5.216970377479483 ] ]
[]
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 ], [ 1.376363336341025, 0.9040326398476597, 2.441916288668118 ], [ 6.478564030548891, 1.881267135351065, 2.301565547824295 ], [ 7.744194708334454, -0.00925637071516866, -0.1314934701594903 ], [ 12.94114307986275, 0.9164085208038493, -0.121613189396117 ], [ 10.28923279497, 1.856991793475496, 0.08749660676019122 ], [ 11.67175121178659, 0.03949060305113566, 2.185363648846267 ], [ 9.03447327802437, 0.905836339987018, 2.192889349427719 ], [ 14.44512514606389, 1.609162734327648, 2.007245555084449 ] ]
[ 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, -0.0567192687265785 ], [ -0.0946284487718644, -0.05624298379707861, 0.03959732812136183 ], [ -0.03596678797685203, 0.04104460160178562, -0.01408348103263105 ], [ 0.03596678797685203, -0.04104460160178562, 0.01408348103263105 ], [ 0.0946284487718644, 0.05624298379707861, -0.03959732812136183 ], [ -0.001845384087923022, -0.05941592042654404, 0.0567192687265785 ], [ -0.07149500313458186, -0.02282191254667086, 0.1177629574173206 ], [ -0.2979280119092015, -0.07001173051498526, -0.3833115591812157 ], [ -7.307688012207915, 5.254054956942715, -4.85330775945619 ] ]
[]
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, -1.387778780781446e-17, -1.110223024625157e-16 ], [ 7.951250614332074, 1.590250122866414, 1.590250122866414 ], [ 9.54150073719849, 0, 0 ], [ 11.1317508600649, 1.590250122866414, 1.590250122866414 ], [ 12.72200098293132, -2.775557561562891e-17, -2.220446049250313e-16 ], [ 14.31225110579773, 1.590250122866415, 1.590250122866415 ], [ 15.90250122866415, -5.551115123125783e-17, 0 ], [ 17.49275135153056, 1.590250122866414, 1.590250122866414 ] ]
[ 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, 0.9940101446531131 ], [ -0.01460995365337142, 0.2532357330609938, -0.5207420879596738 ], [ -0.5807236947866607, 0.4604099694857196, -0.07395419556822709 ], [ -0.009571768190390613, -0.1425211387344685, 0.6656056081204573 ], [ 0.5635761922632393, -0.8814492224728105, -0.1593576727562761 ], [ -0.4865933107265302, -0.5901720566540051, -0.147549399420833 ], [ 0.3827218605268152, 0.3504470584869484, -1.23755941862348 ], [ 0.6642693863719998, 0.1098813731470483, -0.7810203499517993 ], [ -0.1005674654489779, 0.772246860058053, 0.07624620197258265 ] ]
[]
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, 1.579455002032358 ], [ 4.546276131255844, 0.006391110493792151, 0.02563422198055954 ], [ 6.786361054330002, 2.235694392734937, 0.00349968027039349 ], [ 6.761135462381016, 0.001488810115028993, 1.555165900155727 ], [ 4.51808989907811, 2.30728224826598, 1.600940293692362 ], [ 8.981309643916825, 0.01932072149276398, 0.003528150272593122 ], [ 11.15917939218409, 2.266084325082934, 0.04173293322438326 ], [ 11.13931100064902, 0.01154307089184425, 1.59674443336818 ], [ 8.96471199263445, 2.229110132226221, 1.601759003755618 ] ]
[ 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 ], [ 0.999170075003961, -0.2499577438198359, 0.8097690993381621 ], [ 0.7684850366736647, -0.1765097584648299, 1.792197196655734 ], [ -0.6121330901873201, 0.0429255048576301, 0.9970975328836796 ], [ -0.3605034065911885, -0.9704870852196887, 2.013939103685278 ], [ 0.9405662748985979, 0.3059567257329499, -4.565958141645712 ], [ 1.496007408353689, 1.292501990902859, 0.47279188245523 ], [ -1.652596917322631, -0.7465861582618433, 1.726465028832542 ], [ 1.875721464144756, 0.6680609221229384, 0.7004360161987947 ] ]
[]
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 ], [ 1.317920541825599, 0.7260488660962204, 2.927097756154365 ], [ 6.555049476458334, 1.883407905516466, 2.039754627596176 ], [ 7.813570403694581, 0.08078625624173352, -0.3071891537341467 ], [ 12.89635524640233, 1.192415582128795, -0.6639127912954423 ], [ 10.26343241297661, 1.90807858742258, -0.1217496594066607 ], [ 11.50335060877556, 0.05698923440312076, 1.856088763405725 ], [ 9.09812288294209, 1.025768239253235, 1.939719059867196 ], [ 14.01543447286499, 2.057766238987795, 1.56428087085997 ] ]
[ 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 ], [ -1.7320812112359, 0.08418366665440521, -1.956288360234552 ], [ 0.9185182927536826, -0.1633529803131905, 1.481635279729058 ], [ 0.4830076087768932, -0.4093719917248796, 1.828426880233417 ], [ -0.6490170985697504, -0.1652913463718758, -1.778554447209095 ], [ 1.212953374627865, -0.2809348735678547, -0.5718573862975717 ], [ -0.5068627049212209, -3.355773347024763, 0.4552216296547945 ], [ -1.173671554710882, 2.040689497532501, 0.6737685436789145 ], [ 0.655407031062807, 2.448937761407972, 0.05293971764436804 ] ]
[]
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 ], [ 4.503766707971467, 0.07190271555537064, 0.245804058991392 ], [ 6.672655815544872, 2.180812428494629, -0.1636807626463555 ], [ 6.698528917543888, -0.08016414619366796, 1.417601559527186 ], [ 4.445869493498193, 2.333446550287495, 1.833383271651446 ], [ 8.900098497642261, -0.2099503662212525, -0.06383003493165662 ], [ 11.25936835992493, 2.345745691237755, -0.06148624475056996 ], [ 11.29494878267395, -0.1942693950097039, 1.564541860880135 ], [ 8.935501010377545, 1.895851706477902, 1.506442746391262 ] ]
[ 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 ], [ -2.685093295563006, 3.307623371885517, 2.724563939985859 ], [ -2.592576685809557, -0.4524724368105588, -2.26092729834272 ], [ 0.7594471582524096, 2.734223803718056, -2.741096158249422 ], [ -2.67242032252884, -4.808440049836081, 2.754083901110385 ], [ 1.779065801255144, 1.589937575783122, 1.843384496037368 ], [ -0.2528344113864442, 4.14216190536233, -0.6385476403631805 ], [ -0.003414189533717854, -5.009453708904845, -0.00120380708428961 ], [ 4.90733194102046, -2.672736977915615, 0.8478033968536671 ] ]
[]
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 ], [ 4.739040436149261, -0.03810810294432054, -0.2804640016692996 ], [ 6.891544902456752, 2.115674213461899, 0.07824829604564493 ], [ 6.830207967717717, -0.1627494625744013, 1.685414470219033 ], [ 4.743411526486981, 2.570997498641233, 1.297754530267526 ], [ 8.874305625649445, -0.2308283978343377, -0.0768342259363906 ], [ 11.1567229019943, 1.818129430472898, 0.09130529705445913 ], [ 11.02542835185018, -0.001452450112219505, 1.660888808324124 ], [ 8.770305237614133, 2.211518740867069, 1.578466451955981 ] ]
[ 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 ], [ 1.596988208238441, -1.340888197187509, -0.8994456085705604 ], [ -1.271829281645806, 0.1798664299814161, -0.5751611972636439 ], [ -0.08756648488225603, -0.07432984337247442, 2.890766204634038 ], [ -1.543019283076352, 1.408010207443357, 0.272090499015023 ], [ 0.05732629774408313, -1.134777094715129, 0.9061532690489646 ], [ -0.8686856600731214, -1.20896304269193, 1.147959522886935 ], [ 1.555410229755352, 0.1382255378160347, -2.253139428298349 ], [ -2.366705935487912, 1.6862546437747, -6.293220949308912 ] ]
[]
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 ], [ 1.224981534644916, 1.253135956820192, 1.958576511324167 ], [ 6.581502028502121, 1.757805675812146, 2.194209319529704 ], [ 7.843420386000861, -0.02163157167130536, -0.1572957021530309 ], [ 13.09396932167046, 0.6258789983568638, 0.3509185271127798 ], [ 10.43282454606424, 1.980747223037127, 0.03492415269832116 ], [ 11.73411445660491, 0.05413756418279392, 2.387824394488854 ], [ 9.076022311234546, 0.9276734616742044, 2.321197489341105 ], [ 14.39267131201118, 1.433823660780543, 2.890738503345165 ] ]
[ 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 ], [ -0.53453971564941, -3.054382991575835, -0.8235918731696829 ], [ -1.152251988651838, -1.553860178909957, 1.625564635205514 ], [ -0.5106385998310446, 0.3565352724458661, 1.197708795945745 ], [ -0.5271734518093284, 4.041505850495265, -1.184550185600288 ], [ 1.310327815437539, -2.36829856300595, -1.265592048781536 ], [ -1.034954194464568, -5.114017079187418, 0.492163503324383 ], [ -1.898165982493635, 3.446753054166565, 1.58289519863977 ], [ -0.01711132162487115, 3.747596497299217, -0.6127083168072802 ] ]
[]
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 ], [ 4.471192825454733, 0.09821682758846001, 0.1736864234194161 ], [ 6.823381787190311, 2.360177282352773, -0.207992796070006 ], [ 6.762342082474241, -0.02281827176299273, 1.438023361105022 ], [ 4.494479497253915, 2.031054896924014, 1.78892594821657 ], [ 8.91555293883631, 0.0827519863936107, -0.02888601223180021 ], [ 11.25816702983211, 2.554180487341911, -0.1921177648434642 ], [ 11.25352371947336, -0.07587939586261816, 1.341883263677015 ], [ 9.025101907300318, 2.042542017811536, 1.52738009800893 ] ]
[ 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, -0.04323348040063642 ], [ 0.008169623663353831, 0.5552278524823768, -0.7126334616683141 ], [ 0.0479661658792026, -0.04995784442614293, -0.05945807761538553 ], [ 0.6756843758681205, 0.3280531850807359, 0.5756183765574291 ], [ 0.541298262153607, 0.2052032495308962, -0.2851222255119871 ], [ 0.0555157015840184, 0.03500652532212952, 0.07115882635921177 ], [ -0.1838850996491072, -0.02980630776706927, 1.025554206805646 ], [ -0.3397321514622922, -0.5178674308232699, -0.1243805501782151 ], [ -0.4421734039753332, 0.8669943663938715, -0.7144111117569669 ] ]
[]
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 ], [ 1.28186955875104, 1.009058806140386, 2.274801706661868 ], [ 6.482254498670217, 1.660543883270436, 2.27055439915462 ], [ -0.03295372933060906, 2.888381210042842, -0.02117646712488387 ], [ 5.150684526621677, 3.55890845476703, 0.0150025708427561 ], [ 2.563843498781683, 4.277678570060175, -0.03739348517113658 ], [ 3.902290987413527, 2.921706909492833, 2.172477759353546 ], [ 1.338260305864607, 3.592732487567614, 2.235599569645188 ], [ 6.563426412523295, 4.160280487733961, 2.336967769048063 ] ]
[ 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 ], [ 2.482730817981855, 0.8273493858584432, -0.4174191506870018 ], [ 1.070993369916141, 0.01325904069678353, -0.9858726481148495 ], [ 0.1245553598150651, -1.062102118582624, -0.0278716439889689 ], [ -3.192691618571317, -1.013715093381864, 0.4973537107154382 ], [ -2.348598704168424, -1.382238750884408, -3.885281075942535 ], [ 5.613026317977646, 0.4950900897539888, 5.573383222049624 ], [ -3.001826347319403, 1.237072438544023, -1.94931224012748 ], [ -2.507998960966129, 1.774622402920493, -3.21545602716579 ] ]
[]
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 ], [ 1.182224791341431, 0.435355343636564, 2.610139911665466 ], [ 6.384532183283772, 1.720122182900631, 2.391993454810965 ], [ 7.751546598902479, 0.09265686715888455, 0.1458411212680233 ], [ 13.1581526066294, 1.498507455778163, -0.6220525980612277 ], [ 10.43721229640324, 2.157061276659559, -0.130015870045328 ], [ 11.40599999125403, 0.4303911232530166, 1.671553269148085 ], [ 9.108385973735038, 0.9642768145022642, 2.395986545119481 ], [ 14.08386712815226, 2.316099698947237, 1.634555386289542 ] ]
[ 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 ], [ -2.322663817730229, -1.161146383376836, 4.977311091664755 ], [ 0.3695944518758194, 0.06764224259156325, -2.286105737823786 ], [ -0.5449700106856874, -0.5036639477568976, 1.31085860532672 ], [ 1.459966919578642, -0.005902072218891957, -4.041737830065911 ], [ -0.765717032245776, 0.3381474615748295, -0.6248809964255003 ], [ -5.634139625753323, 0.4592897065683995, 4.198533438421439 ], [ -0.1126689489726228, -0.2780468798678127, 0.4393486937099042 ], [ 1.800505253088955, 0.7308808292539357, -4.202473369841827 ] ]
[]
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 ], [ 1.259083257279694, 1.111512845878062, 1.45645729252927 ], [ 6.470408699918791, 1.790974388374838, 2.281988836311753 ], [ 7.855587526940922, 0.01206441093212439, -0.04451034343897242 ], [ 13.03729552729171, 0.8834168982548398, 0.8030972520491573 ], [ 10.54185021448781, 1.738598464328152, 0.278492011516939 ], [ 11.95883870396763, -0.128105949897763, 2.629910063192955 ], [ 9.18032714929338, 0.8970795393104471, 2.336198620500126 ], [ 14.22523984907504, 1.77611322722663, 3.201856397382855 ] ]
[ 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 ], [ -2.515180125989046, 0.3232061145285303, -0.3715737440394236 ], [ 1.317604018612287, 0.1324766284256984, 0.4177828774262092 ], [ -0.9554854305472894, 0.3587968472661028, -0.1101933104759129 ], [ 1.130263444287694, 0.1223455546330688, 2.085711430649563 ], [ -2.54031462189729, 1.080791624218945, -1.559865215608311 ], [ 2.174173570374391, -1.059120512438186, 1.652312238838276 ], [ -2.908813946070778, -0.3416290968053004, -1.309543090991767 ], [ -0.4550065006146784, 0.8319026278878777, -0.4829551223643628 ] ]
[]
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 ], [ 1.35467157466507, 0.7979696016529833, 2.775763204461906 ], [ 6.352392940800619, 1.844572272515935, 2.121731333929886 ], [ 7.882099368989288, -0.06169773476691015, -0.06374162492482571 ], [ 12.99990327440269, 1.008110447888953, -0.4918155479988107 ], [ 10.56737946646026, 1.820962740691807, -0.1523066617675659 ], [ 11.7036181242487, 0.1382398706807333, 1.867741354306032 ], [ 9.301997378693905, 0.9623637843544595, 2.221364431627771 ], [ 14.34381099823612, 1.912514157765282, 1.892779506240537 ] ]
[ 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 ], [ 8.137486015236236, 1.452000286675684, 12.85999514853877 ], [ 0.462541997405826, 0.2748519735873158, -1.153978187984638 ], [ -0.5740656221418223, 0.1058587744811041, 0.5774298457744437 ], [ 0.764395333335055, -0.5597098712356012, -1.142882561947924 ], [ -3.019471227161073, 0.6428294031262464, -3.714785289767247 ], [ 2.546899860010916, 0.2623254778029021, 7.171726016934377 ], [ -2.021727538601552, 0.03764585691962768, -0.6435455845641166 ], [ -2.759259755630515, -0.01310026067418501, -2.430784257961189 ] ]
[]
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 ], [ 1.013183588280915, -0.1195061092333193, 2.356745582087632 ], [ 6.468367099761053, 1.969017682130876, 2.300997197780383 ], [ 7.870583888099576, 0.1167861490231691, -0.1028208679441784 ], [ 12.99339366389975, 1.256465867077469, -0.3730919288259473 ], [ 10.50830150189576, 1.935995289579489, -0.2723491510423268 ], [ 11.64854284999345, 0.1837009741931637, 1.533239328461629 ], [ 9.223884322658709, 1.02935776953057, 2.090120531487563 ], [ 14.34994435871, 2.196110509676595, 2.087733151303109 ] ]
[ 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 ], [ -0.4477582087222367, 0.5329178555411486, -0.8439085844008919 ], [ 0.3133221085058914, -0.1016536401022009, 0.124839591943889 ], [ 0.1157113871055609, -0.0383846977281504, -2.11933004170167 ], [ 0.4694523174223916, -0.616084331098082, -0.02327515300228062 ], [ 0.6097979051988698, 0.1500042507339321, 0.616072652860001 ], [ 1.543684784390754, 0.72174576737722, 1.228663002507375 ], [ -1.168904566493331, -0.3528326306216234, -0.7337866960537248 ], [ -0.927699190053042, 0.03459836020806327, 1.934890586532861 ] ]
[]
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, 2.058922199077107 ], [ 1.365287225485259, 0.8480582655229498, 2.246660963582239 ], [ 6.50255540240252, 1.760559936024947, 2.275955135845575 ], [ 7.780254141120491, -0.04413997341035678, 0.1947574650474137 ], [ 12.91500247784306, 1.103597345266492, 0.01860430143741154 ], [ 10.31653010707906, 1.853598283213305, 0.01284919099275833 ], [ 11.56614064362687, 0.01741400134544616, 2.195685449643753 ], [ 9.103150573330536, 0.9315131819708702, 2.382249974058161 ], [ 14.29326246433063, 2.037529887424288, 2.331776690158478 ] ]
[ 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 ], [ 0.1145190406209028, -0.9013323268501449, 0.374728977894163 ], [ 1.029246278442153, 1.515322617537796, -1.256597096975842 ], [ -0.6528442526151184, 0.3450894962932065, 1.115356494740022 ], [ -0.9665224850693283, 0.1854607193819162, -0.8203702504225516 ], [ 1.013498761605045, -1.21489622404926, 0.347356792905558 ], [ 0.9233375198365568, 0.4396011598014402, 0.2271932230828859 ], [ 0.2474930506411895, -0.378391532642475, 0.06263354024858363 ], [ -1.469329745142692, -0.1756344585734105, -1.667901742119227 ], [ 0.3370003066314098, -0.3601104049236462, 0.5718732737832158 ], [ -0.1001744078846624, 0.08899337182625301, -0.7684077975568011 ], [ -1.588290184382591, 0.3384398367484792, -2.125294296690139 ], [ 0.3182373126555259, 0.03230518387633417, -0.5947039693510563 ], [ 0.7842980722525303, 1.031791370590998, -0.1729021007712423 ], [ -0.03383391432438556, 0.01527138527002638, 0.7370040933966073 ], [ 0.3786637929796189, -0.108698533883234, 0.1576266483529525 ], [ -0.2575990387799595, -0.8045222879446637, 1.335952504695603 ], [ 0.1589541048481825, -1.638942393134506, -0.4756254750477992 ], [ 1.058956307163189, 0.6205645936317341, -0.3197396771565879 ], [ -0.6072325246454631, 0.1527573369671355, 1.248687741714579 ], [ -0.06707719097514649, 0.9885150218414779, -0.3656839983604372 ], [ 0.07277612489536428, -0.4211778492924865, 0.1324935032475786 ], [ 0.2657362676657499, 1.030378942754799, -0.7695387940263065 ], [ -0.9263951356118153, 1.384224477237493, -0.4306766688877295 ], [ -0.5688855529613456, 0.04428326241470348, -0.3261961119100257 ], [ 0.04822495755804292, 0.4161573590148477, 0.005003702539659542 ], [ 0.2470678785637394, -0.639248190623723, 0.8990920134416878 ], [ -0.8736560573091838, 0.7278982057100669, 1.22855078596328 ], [ -1.225823469405387, -0.3338124492087101, 1.150883264006431 ], [ -0.09491923117335906, -0.07161888258702022, 0.5874342216073107 ], [ 1.363938209291877, 0.5198508201250924, -0.3886963580037879 ], [ 0.4565971302027622, -0.3927799963479396, -0.5922024851999179 ], [ -1.023174015914759, -1.375381249072831, 0.3345340423582879 ], [ 0.4520315919476943, 0.004923462325467816, -0.03367084080086924 ], [ 0.02931617198228055, 0.5478160867604894, -1.310286469472668 ], [ 0.5918090028308988, 0.7943756772118167, 0.7388500912951383 ], [ 1.099591268759344, -0.2374305954055739, -0.7686927188009401 ], [ 0.08250970457254911, -0.763735719929478, -0.5390689338955574 ], [ -0.1466615129072171, -0.3811630950479419, -1.382821053000931 ], [ -0.2922203019771124, 0.1986371672760261, 1.273251547428585 ], [ 0.3585448500139601, -0.28585844645697, -0.2396122673322708 ], [ 0.2200600562314263, 0.07146062663087001, -0.2531703395716704 ], [ 0.2858323545430962, 0.3206263812923563, 1.562704205055809 ], [ 0.645655727618267, 0.3830165017176995, -0.1525210523967237 ] ]
[]
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 ], [ 6.736173980452434, 2.30081789776653, -0.05217043403080873 ], [ 6.666167185043546, -0.09660406746385486, 1.674632259385975 ], [ 4.514839478826976, 2.213163450994144, 1.49974332587365 ], [ 8.969709573020577, -0.01713370132379, 0.05418230418625058 ], [ 11.07309391553293, 2.314067088790194, 0.0181769214043912 ], [ 11.13230726010789, -0.03775896291734515, 1.641741566844764 ], [ 8.882989246320362, 2.287845706764268, 1.554222330082824 ], [ 0.2424136587294418, 0.05150675397953133, 3.307236005524728 ], [ 2.306530678207912, 2.279616266128444, 3.110477600322718 ], [ 2.359770302321329, 0.007230870558673885, 4.895595598245077 ], [ 0.3232980249787556, 2.265609075046215, 4.90382488888089 ], [ 4.454934574198584, -0.009871130762666658, 3.236581480065796 ], [ 6.617212031261157, 2.198460649858172, 3.16128363424811 ], [ 6.75051521156047, 0.004637090358272422, 4.757154677548811 ], [ 4.442709773254066, 2.253718984127559, 4.783075959551549 ], [ 8.958251672135313, 0.06508092502830332, 3.11614689076074 ], [ 11.20974311609077, 2.331654010148999, 3.238126930185201 ], [ 11.07991386605986, -0.07883120609068195, 4.844408524290245 ], [ 8.959784802253767, 2.258979314533985, 4.662043580200306 ], [ 0.08738973675193384, 4.476707965880848, -0.02760556213286979 ], [ 2.295258347336986, 6.770632953114815, -0.004692020362516369 ], [ 2.278364116031699, 4.417371091296342, 1.622943595392389 ], [ 0.1235467795455109, 6.684937176493761, 1.55719203031227 ], [ 4.504363458017573, 4.470097345370095, 0.03860354298259933 ], [ 6.732013350130973, 6.715983358892461, -0.002674920206670539 ], [ 6.705478538080833, 4.529969919995988, 1.55528010016455 ], [ 4.534871710374713, 6.68662724662434, 1.526177077915982 ], [ 9.034666088039266, 4.543636601051908, -0.09392257725667641 ], [ 11.2378569282629, 6.693592177162466, -0.04298241332092101 ], [ 11.08897865676022, 4.462669674796215, 1.652389097667416 ], [ 8.930098749960152, 6.761503572409458, 1.634608866293674 ], [ 0.1065635182333447, 4.606288485892539, 3.094668699101285 ], [ 2.280920016229174, 6.742304430926087, 3.19140024657499 ], [ 2.281513136275, 4.470284425384548, 4.895289818221452 ], [ -0.01045304080762619, 6.75227827169669, 4.68517030198713 ], [ 4.430099772279789, 4.498479237562945, 3.247305170894333 ], [ 6.713043718665336, 6.770275913087228, 3.221387468891872 ], [ 6.717545819013179, 4.512156148619655, 4.825104532798774 ], [ 4.506980968219809, 6.726968169741173, 4.706948913669796 ], [ 8.876542925822305, 4.513372428713627, 3.171565305042495 ], [ 11.19443139490775, 6.711447458542006, 3.19566365690439 ], [ 11.25225982937571, 4.477083195909837, 4.704921353513142 ], [ 8.918314149049648, 6.731821440116146, 4.779818189299846 ] ]
[ 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 ], [ 0.02937447670854082, 1.494069107112638, 1.042576450594448 ], [ 0.3508918496012179, 0.1023118044303536, 0.5018140334027291 ], [ -0.7018100027062614, -0.7907175574653493, -0.9074531250162554 ], [ -0.04736582442388355, -1.065797329312597, 0.5655206591472869 ], [ -3.407180754409623, -0.5256548166990718, -4.047474116436418 ], [ 3.392138714743119, 0.3159113673736778, 5.243501148421305 ], [ -2.521990921093757, 1.241264444138162, -0.9567981893863827 ], [ -5.48626819856139, 2.707527981546415, -5.657715920508606 ] ]
[]
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 ], [ 1.306796870966159, 0.4982857584987139, 2.575884409018807 ], [ 6.460037999117528, 1.785088587920087, 2.296159757406632 ], [ 7.87371586834156, 0.07756465599282536, 0.1400110708175808 ], [ 13.03030964675196, 1.343361183791203, -0.5279667207919339 ], [ 10.56155592601032, 2.030446966877044, -0.0718456355509598 ], [ 11.6221528579545, 0.2733106911166183, 1.739137004369761 ], [ 9.244294364235634, 0.8878232985952883, 2.351222841660933 ], [ 14.18502188596771, 2.222946241749985, 1.833442801656046 ] ]
[ 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, 1.948088904575049 ], [ 0.4242590520164725, -0.1277183198882361, 1.127473687538537 ], [ -0.2834452815514385, -1.001764333649216, -1.406498811879911 ], [ -0.3989527131770225, 0.7087587193363413, 0.6959127347981696 ], [ 1.430731978880405, -0.01765466331625618, -0.162153256405914 ], [ 0.304413001118489, 0.5470306558275211, 0.731962712401715 ], [ -0.1657531440461997, -0.2297263557716083, -0.6106392282033336 ], [ 0.1037182212232986, -0.5942404047594625, -0.3964096505937482 ], [ -0.6863362984633538, 0.6374307362357168, -2.614442479334574 ] ]
[]
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 ], [ 1.367190455632308, 0.9193329810297994, 2.267202065169292 ], [ 6.50666438271999, 1.900337396824477, 2.319975119246661 ], [ 7.772906870552822, -0.03146398243098025, -0.002015170155696966 ], [ 12.77264746684438, 0.9139609806147462, -0.05102050394196223 ], [ 10.27150148360004, 1.796368998791637, -0.04695893362815662 ], [ 11.55116342246969, 0.023399141807872, 2.223627531802623 ], [ 9.024179567229053, 0.9557723638451906, 2.242465843258115 ], [ 14.09051795866612, 1.793533098572529, 2.145561165771034 ] ]
[ 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 ], [ 0.4443256578285651, -1.021725774904003, -2.94279862851111 ], [ 0.4102854560203047, -4.528898252701334, 2.619179244553461 ], [ -1.326859020635808, 4.499698724266791, 3.5560425239675 ], [ -1.38534088235837, 0.8674636347785616, -2.805036972594829 ], [ -1.488043539929768, -2.358098030459922, -2.823520224429424 ], [ 3.212994012118638, 2.433513547916168, 0.6419029610976177 ], [ 3.804520652706063, -2.208050934683675, 1.014723253810883 ], [ -2.169983622159017, 3.029546496754357, -2.112883001025462 ] ]
[]
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 ], [ 4.466941465126263, 0.08716097673425938, 0.3358057759451335 ], [ 6.773667613349279, 2.435635438182846, -0.2476634091350498 ], [ 6.838698748373735, -0.2047757758214515, 1.305051120831278 ], [ 4.52107388930866, 2.230421782327563, 1.91683241809892 ], [ 9.054562489576508, 0.08750627676093814, 0.2336781380545151 ], [ 11.08662232657817, 2.195700879644945, 0.04448430343696047 ], [ 11.05114740383729, 0.1055631281560525, 1.639807956695368 ], [ 9.075890181224336, 2.13396968487545, 1.79837130894634 ] ]
[ 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 ], [ -0.3815650895662002, -1.092250630616526, -0.0001026479880297822 ], [ 0.7127718185964028, -0.6298850790207481, -0.2402625665916924 ], [ 0.6407696592210873, 0.9065974101978607, 0.7092835235160039 ], [ 0.5240542255081818, -2.071216416263755, -0.01450774787430762 ], [ -0.1999283822764016, 0.7786544458407094, 0.2123328575820279 ], [ 0.3562633232302561, 1.243969226613523, 1.849340933496817 ], [ 1.471457150352321, 0.9333897540289661, -0.9791818408826646 ], [ 0.510973643627175, 0.10598760719498, -0.7953176161056628 ], [ -0.1030783563591913, 0.5860649529337658, 0.2218713912080475 ], [ 0.5285633210781349, 0.5884503547098708, -0.01903540604310049 ], [ -0.2941061497165467, -1.581275864106747, 0.05129826248845643 ], [ -1.462396496791885, -0.3364601762928696, 0.3345170442369336 ], [ -0.8711518247314124, 0.1747955831504573, 0.5895437573514428 ], [ 0.1621164072287537, -0.595910199383129, 1.06586965273545 ], [ -0.7752243236251684, 0.6475877990052196, -0.6220392583392754 ], [ 1.593992168201993, 0.3391551337561878, -0.8888515127051143 ], [ -1.349846431733305, 0.04042689848261236, -1.211976359438803 ], [ -0.1823991606042058, 0.9015153899982639, 1.268194247978145 ], [ 0.3760724309327246, 0.5959603118009478, -0.4191570194760238 ], [ -0.4805279568512517, 0.5382758932618318, -0.02276772888869803 ], [ 1.392630167970132, -0.007244901197553201, -1.295187087305756 ], [ -0.1201834810413473, -1.521961670482345, -0.03473558327901536 ], [ -0.09680166267489942, -0.8073366492302197, -0.06911511966620361 ], [ -1.472685680698121, -0.4807783622305948, -0.1223460593319044 ], [ -0.4816626685199333, -0.08459869586298274, -0.002630794286091796 ], [ -0.2252873872844525, -0.332537883696723, -1.430471322608412 ], [ 0.151230222299866, -0.5991376270865835, 0.9004464727470737 ], [ -0.8768869948514493, 0.6377293527084105, -0.0059621858227869 ], [ 0.04034939767131555, 0.698916511674602, -1.014210060254426 ], [ 0.1647407094710373, 0.494465519698026, 0.2502641269761358 ], [ 0.348378728845725, -0.9956285759585832, -0.3700746482629858 ], [ 0.1634347641994775, 0.1628448116710583, 1.403359351759111 ], [ 0.6164301610044243, -0.3913888056118475, -0.4381016887441544 ], [ -0.082368229876436, -0.9634654662793127, -0.4638603701974303 ], [ -0.5287848475266979, 1.504662487421953, -0.7909523506539378 ], [ -0.124832343239078, -0.6406192011908375, -0.02020021143276485 ], [ -0.1193896860447442, 0.4528861527438871, 0.03727799049916529 ], [ -0.8987005935046208, 0.03758992027823195, -0.3844877178513194 ], [ -1.872951729495693, -0.5875010455520819, 1.347886364188614 ], [ 0.4241320071222903, -0.1449283680677534, 0.5274719267427993 ], [ -0.4240996011371446, -0.696757154274862, -0.1182500313324086 ], [ 1.409725195413516, 0.1477478152165956, 0.9781863887303452 ], [ 0.05734955154157173, 0.2439719680978889, -0.3252095326788799 ], [ -0.4961511490461066, 0.5699424328397664, 0.2370252915430229 ], [ -0.4001557987282249, 1.315991412374671, -0.5878478692496519 ], [ 0.006013948331199724, 0.7738979112856702, -0.4006165734312025 ], [ -0.2635496061625083, -0.3992234072947827, -1.48523326506712 ], [ 1.737737329600251, 0.9186976487511204, 1.365508880280722 ], [ 0.06615044313980216, -0.4708837475284323, -0.4600563692609471 ] ]
[]
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 ], [ 1.606563984126862, 1.648162387340851, 7.900686550425378 ], [ -0.03788984292745718, 3.162547314345744, -0.02096827162005733 ], [ 1.554888590134301, 4.715188114306376, 1.542000249138518 ], [ -0.0540780741781975, 3.311702345869807, 3.139205682542316 ], [ 1.607065704165626, 4.729116165382488, 4.749143326929834 ], [ -0.0349075226970362, 3.087355698536266, 6.225553111000681 ], [ 1.504163246215143, 4.686977522126758, 7.982603836754497 ], [ -0.003535410273154003, 6.37843501281269, 0.0191171114770324 ], [ 1.566050900996727, 7.925723902359821, 1.550235799774815 ], [ -0.006816110526628517, 6.365916691845496, 3.190593246512639 ], [ 1.590739202904202, 8.013632259151825, 4.72756909526296 ], [ 0.09169792708479463, 6.352639000819631, 6.353911380917939 ], [ 1.641788176848364, 7.926300622404381, 7.897586120185832 ], [ 3.127745371656865, 0.04279790330666532, -0.06918880534568767 ], [ 4.805698841299444, 1.54994775975256, 1.655015857870366 ], [ 3.073485067464588, 0.005157210398458044, 3.187608516282031 ], [ 4.825116132799669, 1.577626891891115, 4.825143442801781 ], [ 3.180588725739665, -0.03934885304018369, 6.26915598436954 ], [ 4.758068567619418, 1.556608730267203, 7.966794045532995 ], [ 3.221245618880912, 3.136586652339963, 0.01547050119528683 ], [ 4.703486653402294, 4.767498938348031, 1.663565718530948 ], [ 3.166397754643238, 3.235960260017799, 3.182494545886914 ], [ 4.75894831768739, 4.790234930104666, 4.766912388302715 ], [ 3.246708970848269, 3.179068115622179, 6.357913451227149 ], [ 4.775263558947945, 4.75140129710429, 7.976161726256764 ], [ 3.181054875775682, 6.366670961903771, 0.09171551708615369 ], [ 4.758847037679564, 7.983946556858238, 1.555917010213759 ], [ 3.198759957143617, 6.346078480312751, 3.186966206232405 ], [ 4.749920246989861, 7.893636849880702, 4.811669051760718 ], [ 3.14587716305777, 6.293276786233168, 6.372546552357735 ], [ 4.740007106223947, 7.968429815659378, 7.95799859485344 ], [ 6.368329362031903, -0.0247916719154621, -0.05476690423141812 ], [ 7.901372530478377, 1.617357184960769, 1.605182714020142 ], [ 6.3459302903013, 0.02235556172724257, 3.209670497986591 ], [ 7.943981923770476, 1.50368573617825, 4.792752930299214 ], [ 6.361886931534148, 0.004200500324540403, 6.378465842815075 ], [ 7.970464005816543, 1.526999417979518, 7.944415033803943 ], [ 6.401983584632107, 3.153659213659029, 0.01777310137319105 ], [ 8.004805358469838, 4.806667011374248, 1.503804486187424 ], [ 6.334574159423899, 3.19560347689974, 3.150764733435395 ], [ 7.95100296431294, 4.807234921418126, 4.760225047786034 ], [ 6.299025876677356, 3.15817036400757, 6.303335087010297 ], [ 7.918732351819638, 4.732440475639333, 7.904532860722552 ], [ 6.377106992710085, 6.317130688076175, -0.02306781178227267 ], [ 7.955847034687204, 7.869638708026549, 1.641928066859173 ], [ 6.356373531108168, 6.330721619126244, 3.194239536794359 ], [ 7.948426984113913, 7.939414213417564, 4.880173537053533 ], [ 6.255910443346158, 6.301020496831465, 6.311651917652876 ], [ 7.968560205669451, 7.960903565077883, 7.993293137580379 ] ]
[ 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, -0.6083544255452875 ], [ -0.1138376085634123, 0.6900766337284598, -0.316152725398669 ], [ 0.84435872801147, 0.2105901234095383, 0.6552058453458682 ], [ 0.4979315242989125, 0.1146868107633098, -0.4239591124619483 ], [ 0.6106713864513676, -0.7606988349923947, -0.06924680372959849 ], [ 0.5242455002535527, -0.2595780612765569, 0.1574276180403901 ], [ 0.1133162887347902, -0.2194327428230264, -0.4080119020624666 ], [ 0.2822186997163447, -0.5132562595667266, 0.3216103770174198 ], [ -0.9776543406941599, 0.5248767018337167, 0.5061475501837628 ], [ 0.3898832921224066, -0.3237549466145014, -0.643197884225653 ], [ 0.279341132069884, 0.06771091436717229, -0.2743496371026858 ], [ 0.2908424839549874, 0.2370848885037431, 0.2676650551645917 ], [ -0.1779696314388664, 0.4387023237093378, -0.09086576803601996 ], [ -0.06414238959110317, 0.01499960823051826, 0.2868065500699309 ], [ 0.0510812206389572, 0.5559101110520377, -0.2382938325025135 ], [ 0.3447070093864477, -0.1304154442102929, -0.6196807754109734 ], [ 0.5766707079913923, -0.1727101091110898, 0.5637857222341713 ], [ 0.6245485184903806, 0.0422095699136875, -0.4849750651105635 ], [ -0.9417522690150782, 0.005951684931605221, -0.1687645681292719 ], [ -0.3369862674199822, -0.4540615159683517, 0.9189991362602524 ], [ 0.1838817397873389, 0.007356351239530962, -0.4306516127197302 ], [ -0.3017757787708032, -0.002696275106839226, 0.9697419275573022 ], [ 0.5909988638865633, -0.9254858118701107, -0.5003539710534938 ], [ 0.3992564898691142, 0.875994062887067, -0.6327085250794174 ], [ 0.2242669681460666, -0.5657231055451611, 0.5086410835235634 ], [ -0.04629934322358066, -0.2919751281499381, -0.1656233078504789 ], [ 0.5983834464782728, 0.1342886685571793, -0.4348049612408431 ], [ -0.1444518424948815, 0.02482616257460352, 0.2561401577288769 ], [ 0.07174394876348877, 0.7864501913396573, 0.082203402325945 ], [ -0.5159067835295342, -0.1769492744970622, 0.06406582837763719 ], [ -0.5074286049597897, -0.1127300166279508, 0.2928662505785578 ], [ 0.6350975795787456, 0.608378766148331, -0.1169549206788422 ], [ -0.1490686966185761, -0.542163274109684, -0.1750143613496845 ], [ 0.02549730388575551, 0.2110497248685296, 0.346482319843432 ], [ -0.6604757756073836, -0.4085760118776035, -0.5186634422803196 ], [ -0.6493495691745607, 0.05005005860683522, -0.8381255737679065 ], [ 0.09374560705679812, -0.8503284168410842, 0.2821541336030285 ], [ -0.8815519477268272, 0.5948053254853117, 0.5601838543262191 ], [ 0.5522615320683252, 0.6415788966173557, 0.1148937158185086 ], [ 0.2617920730585001, -0.70276308365868, -0.5316705383896906 ], [ 0.03010343499586211, 1.215907537913098, -0.6593529760026826 ], [ -0.1101568998230636, -0.2295237411252316, 0.8746520542677659 ], [ -0.5703192063335352, 0.02106975643850334, 0.4498889007731877 ], [ -0.4276331825490997, -0.02002511889160645, -0.7976954623591866 ], [ 0.2794745581989676, 0.03733225530037522, -0.01444234958086412 ], [ -0.4075187160951109, -0.05745876981265519, -0.04092880797172834 ], [ 0.2113642606399301, -0.5633444967667394, 0.6643518517545767 ], [ 0.73552104471228, 0.4182377046729296, -0.1565853767749635 ], [ 0.2661300319761215, -0.350722312154357, -0.6812404613726577 ], [ 0.3644444810003581, 0.4155582220269888, -0.2114549958456204 ], [ -0.01698430418205375, 0.03149393030328985, -0.1374370246592052 ], [ -0.09484701547225155, -0.1230696064868144, 0.9060821102105155 ], [ -1.295451668681449, 0.4428271049186639, -0.43267483717376 ], [ -0.5302075603923296, -0.1103825278204775, 0.2857304939698082 ], [ -0.03416047988638769, 0.1802480739395991, 0.8794477908135574 ], [ -0.1652708624158012, 0.636439067691243, -0.4167895273291077 ], [ -0.139980254557331, 0.006788136440295088, -1.326222865494202 ], [ -0.1897811539463348, 0.08387194809236899, 0.0836821221444999 ], [ -0.8122671705187242, -0.01544278123370623, 1.232493193218102 ], [ 0.4019331874481868, -0.05126569568089347, 0.2695049212016409 ], [ 0.1445211108566263, 0.005744426942753103, -0.8849045553275257 ], [ -0.003776279021022298, 0.03532330280191438, 0.4669448305411487 ], [ -0.1545875803697184, -0.1136166747606445, -0.6929535452409916 ], [ 0.05659331992015814, 0.05016771341448873, 0.2286200088972137 ], [ 0.3984868634228546, -0.5174637606546318, 0.230933760524048 ], [ -0.08653673485124512, 0.9323081971884171, -0.3550545834857569 ], [ 0.01203406422026614, -0.4312157962197303, 0.2052660258446384 ], [ 0.1262264292760092, -0.8406962807360145, -0.112398822800729 ], [ 0.684633094232214, 0.4966312906641097, 0.3645546740644837 ], [ 1.329569436671157, 0.8512512762869379, 0.1930350480166569 ], [ -0.2190288593961841, -0.3233567797913112, -1.073132009966488 ], [ -0.0911220518668322, -0.003205429884125411, 0.1256266853740509 ], [ 0.9098857068758794, 0.3985586777534486, 0.441513073135734 ], [ 0.5875734415947659, -0.3805580882043644, 0.4461754225057914 ], [ -0.01390518594638517, -0.6100630626077594, 0.424895097830639 ], [ 0.9174199572440106, 1.097345461476975, 0.1430552638328796 ], [ -0.2373807163433984, -0.9221713418274508, 0.2128247834706256 ], [ 0.2203606007239288, -0.8291340401650271, 0.02022507025158915 ], [ 0.2712000165895257, -0.09184215944338317, -0.3325149705623445 ], [ -0.2941402799974907, 0.08669216320782362, 0.12094887366408 ], [ 0.542256426280633, -0.2771141122207638, -0.1464879526840951 ], [ -0.320839797956369, 0.01514968846735161, 0.2064115640537517 ], [ 0.2307223037118427, 0.3983490398712536, -0.3228871202778684 ], [ -0.3217824709856118, -0.7813540472519269, -0.2928845783566281 ], [ 0.5253291252831619, 1.212368409744926, 0.6824685658281449 ], [ 0.9976022133651553, 0.3953712793858629, -0.584361304259438 ], [ -0.4648000900110785, 0.5166454973850602, 0.2637579643318023 ], [ -0.01383435018440936, 0.1927041798678827, 0.6063290776115462 ], [ 1.050417266852244, -0.2585688047535076, 0.4962729122595474 ], [ 0.4984886941389585, -1.077841570964377, -0.04748213831859939 ], [ 1.042270271368818, -0.5251635503597724, -0.03513501890083698 ], [ -0.3613816983822184, 0.621433344912782, 0.4726143443424703 ], [ -0.3168990322113771, -0.5990139480288401, -0.3246119095912766 ], [ -0.279793241708072, 0.5133592570906447, -0.3649458003816623 ], [ 0.582686262085684, -0.1966670497076509, -0.5837939456722885 ], [ -0.1690000428485334, -0.5810635089528398, 1.356496070102341 ], [ 0.5160830780691337, 0.05776435619194373, 0.6092130141613682 ], [ -0.1272657560268389, -0.4838626868991701, -0.3445544614561344 ], [ 0.164568395321645, -0.5811379751940856, -0.53546378623356 ], [ -0.04292456924830061, 0.4340882133736726, 0.1664746803811018 ], [ -0.4952440522546941, -0.0203802367187167, -0.02463173696325944 ], [ -1.451744581160682, -0.5722121437514524, -0.5066740874458695 ], [ 0.2491036714545382, 0.3804855079764792, -0.01374637223451364 ], [ -0.7149252555213845, -0.3411129165541731, 0.8390504788181012 ], [ -0.1651482253613166, -0.3671953148124145, -0.1788544695655739 ], [ -0.3545413643485617, 0.08837261508149014, -0.4559413706271442 ], [ 0.03684476923071137, -0.05491582653718039, 0.02230576176215349 ], [ -0.7548087165462556, 0.3272555355937591, 0.612520126830823 ], [ 0.07732727511036377, 0.2041803113208503, -0.5943922231109605 ], [ 0.06380855803051458, 0.7714498171336124, -0.5059267592986305 ], [ -0.4477614733912701, -0.5768942077545276, -1.077353802038896 ], [ -0.1208525847893654, -0.1000594424592539, -0.08910002990122629 ], [ -0.4576043200034419, -0.3263862045805537, 1.298567848382772 ], [ -0.7409859663762404, -0.3803003500239794, -0.05162987886426357 ], [ 0.1243736095496937, 0.3463600729686016, -1.019517014628058 ], [ -0.6096493055244361, -0.5194719200200751, 0.2675275633933636 ], [ -0.2324788373429754, 0.1594278536012572, 0.6658620132925803 ], [ -0.221439866627106, -0.1669092210179104, -0.5952782260505793 ], [ 0.2250814828165324, 0.0186401511450237, -0.001655864225147501 ], [ 0.3154065635871829, 0.4088778513816772, 0.7414306323525607 ], [ -0.1568283305938082, -0.1730266504451321, -0.3127145498572014 ], [ -0.419259723398992, 0.294730797887915, -0.2752111835364134 ], [ 0.1074186512265804, -0.3494731029259919, -0.2190391115659239 ], [ -0.9617677113817216, 0.04772180955815283, 0.5068774022629176 ], [ 0.1094152599520789, 0.2326961716395655, 0.08728282016806284 ] ]
[]
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 ], [ -0.0237769418370617, -0.03030485234142321, 6.389234873647114 ], [ 1.533493328481253, 1.560827600593162, 7.936771023213347 ], [ -0.03541112273594552, -0.01137746087904903, 9.58689531070578 ], [ 1.550431609789944, 1.613030364626469, 11.14798114131889 ], [ -0.007845360606150764, 3.191490616581971, 0.009401670726394896 ], [ 1.575002771688369, 4.759399147722222, 1.617109144941605 ], [ -0.01067872082506275, 3.198020417086478, 3.182187115863161 ], [ 1.618449295045148, 4.718327124548902, 4.770494468579472 ], [ -0.03570090275833459, 3.188290626334732, 6.39913643441213 ], [ 1.588224402709903, 4.745500836648405, 7.966791455532793 ], [ -0.01080364083471436, 3.172056935080479, 9.540708487137275 ], [ 1.619001285087796, 4.738819536132193, 11.1368697904604 ], [ 0.0233905918072114, 6.352095240777619, -0.004840400373980565 ], [ 1.587124232624901, 7.902138870537587, 1.61062416444056 ], [ -0.02545951196706098, 6.360233921406432, 3.234453209901361 ], [ 1.539503688945627, 7.947037964006595, 4.773428398806154 ], [ -0.02407048185974128, 6.370538872202617, 6.394767524074578 ], [ 1.665645018691599, 7.949878894226091, 7.954665054595882 ], [ 0.06429387496749397, 6.377085612708433, 9.499750893972799 ], [ 1.628316595807519, 7.92380406221149, 11.14767625129534 ], [ 0.03203860247537678, 9.51971870551556, -0.0469173236249413 ], [ 1.554401990096705, 11.1473237912681, 1.613035304626851 ], [ -0.02840103219432966, 9.512298894942285, 3.214315038345439 ], [ 1.55957030049602, 11.14233858088293, 4.760366097796931 ], [ -0.00349816027027598, 9.569502949362002, 6.383336303191375 ], [ 1.561336280632464, 11.1266280396691, 7.995819437775565 ], [ 0.03623166279934235, 9.532098766472071, 9.530234106328 ], [ 1.598825643528979, 11.0787352959688, 11.13617773040693 ], [ 3.201638217365998, -0.006171230476803587, -0.002592170200277084 ], [ 4.789807640071653, 1.566959741066946, 1.568384211177003 ], [ 3.155189113777233, -0.05860884452825532, 3.192088726628182 ], [ 4.765822528218508, 1.592548173043967, 4.769818888527276 ], [ 3.169785374904973, -0.01796398138793889, 6.37198581231441 ], [ 4.790926540158101, 1.612993594623628, 7.972740895992463 ], [ 3.213687728296971, -0.006661040514647446, 9.59729293150912 ], [ 4.760785357829324, 1.623387875426714, 11.11125712848151 ], [ 3.210456018047282, 3.130779041891254, -0.01988980153673222 ], [ 4.724157834999396, 4.720820034741511, 1.588650542742827 ], [ 3.156673193891896, 3.168953584840707, 3.206345387729685 ], [ 4.754235657323279, 4.702471403323853, 4.796288660572391 ], [ 3.170973164996745, 3.158602994040997, 6.339101989773729 ], [ 4.816753622153562, 4.774377488879483, 7.917868011752857 ], [ 3.193645696748478, 3.178327215564936, 9.56909443933044 ], [ 4.776345339031525, 4.769435748497674, 11.11834463902911 ], [ 3.208982247933414, 6.337120049620601, -0.001622990125395983 ], [ 4.734767145819097, 7.952696584443792, 1.57005652130621 ], [ 3.126127871531894, 6.312538347721361, 3.203728797527521 ], [ 4.726978975217365, 7.95519348463671, 4.813076621869468 ], [ 3.158773714054186, 6.320718468353377, 6.368681402059103 ], [ 4.797969590702264, 7.956578424743712, 7.951098754320341 ], [ 3.231059199639131, 6.354380680954196, 9.485093312840318 ], [ 4.860909765565168, 7.91517478154477, 11.13939072065518 ], [ 3.202504237432909, 9.523447215803632, -0.01676521129531913 ], [ 4.755686377435365, 11.10704920815639, 1.54372867927206 ], [ 3.163152074392469, 9.48915933315447, 3.20860398790419 ], [ 4.749697546972654, 11.13268233013687, 4.824536662754897 ], [ 3.176877505452928, 9.537608266897747, 6.367981032004991 ], [ 4.804397691198913, 11.1477611413019, 7.909892491136648 ], [ 3.201251447336115, 9.539677957057656, 9.53036132633783 ], [ 4.784781749683342, 11.12067606920924, 11.16115081233641 ], [ 6.376651062674857, -0.01268499098007184, -0.0393118130373219 ], [ 7.96039825503884, 1.612444434581199, 1.59241166303342 ], [ 6.338628999737186, -0.006217990480416372, 3.13814792246059 ], [ 7.920463201953366, 1.642426876897712, 4.732338595631462 ], [ 6.360053931392525, -0.005055330390586557, 6.363211591636495 ], [ 7.949474194194823, 1.65288770770594, 7.922245312091057 ], [ 6.358820561297232, 0.05069952391716286, 9.545397027499524 ], [ 7.926430262414395, 1.584020492385099, 11.11076893844379 ], [ 6.309751157506016, 3.142714792813437, -0.02132356164750785 ], [ 7.946541193968212, 4.795568620516759, 1.643500656980674 ], [ 6.347520570424168, 3.175840505372807, 3.151941373526304 ], [ 7.897761340199367, 4.774619578898188, 4.739329536171597 ], [ 6.335488539494547, 3.206914717773672, 6.323436078563344 ], [ 7.974693686143339, 4.832324013356567, 7.907863600979892 ], [ 6.335626049505171, 3.156933383911999, 9.51653466526955 ], [ 7.984190716877102, 4.812045721789818, 11.12034180918341 ], [ 6.359292191333671, 6.375380892576722, 0.01032065079739743 ], [ 7.924274572247842, 7.945919363920168, 1.607401834191595 ], [ 6.325899878753703, 6.354905760994765, 3.180180085708093 ], [ 7.899782200355504, 8.000142498109572, 4.775222308944756 ], [ 6.377697252755688, 6.382238433106552, 6.337915809682083 ], [ 7.968135685636653, 7.964772105376777, 7.947845544068989 ], [ 6.412754985464331, 6.387733553531118, 9.537485986888298 ], [ 7.969057745707895, 7.888233699463241, 11.10362177789158 ], [ 6.328304958939525, 9.502069514151941, 0.01407779108768281 ], [ 7.960135805018563, 11.09554710726772, 1.548005069602464 ], [ 6.318903818213172, 9.533115906550655, 3.139319612551118 ], [ 7.876763138576997, 11.17660173353018, 4.708836233815614 ], [ 6.337311189635368, 9.613526612763375, 6.353601900894026 ], [ 7.899729790351455, 11.18993478456033, 7.947600924050089 ], [ 6.410911835321925, 9.519300125483218, 9.516335335254151 ], [ 7.984727876918605, 11.14044297073648, 11.13866532059913 ], [ 9.559452128585454, -0.02688815207744102, 0.003570960275900677 ], [ 11.11879999906429, 1.610171654405598, 1.615350314805714 ], [ 9.535411346728006, 0.04258376329012037, 3.09318161898639 ], [ 11.09379398713227, 1.603750843909512, 4.735322765862025 ], [ 9.522388305721817, 0.06190101478261604, 6.354887500993355 ], [ 11.10636275810336, 1.627269695726633, 7.984215806879041 ], [ 9.531496246425517, -0.009896580764632795, 9.537610406897912 ], [ 11.14315250094582, 1.586881312606133, 11.1494761914344 ], [ 9.61558537292244, 3.216914538546282, 0.02382058184043343 ], [ 11.13457445028306, 4.776729049061171, 1.61304979462797 ], [ 9.569730279379568, 3.22840186943382, 3.144622292960816 ], [ 11.13543801034978, 4.812834791850784, 4.797719330682929 ], [ 9.546937527618548, 3.213489468281653, 6.361836631530261 ], [ 11.14163820082882, 4.793788680379238, 7.959238124949207 ], [ 9.576834929928488, 3.188359216340031, 9.517250705324875 ], [ 11.15568837191437, 4.769388388494014, 11.16579644269534 ], [ 9.55435943819198, 6.327593708884573, 0.0477103636862134 ], [ 11.16155196236741, 7.97380605607476, 1.646634837222829 ], [ 9.5316293364358, 6.392033843863366, 3.209127177944612 ], [ 11.13120909002304, 8.001333898201624, 4.727603385265608 ], [ 9.584598970528356, 6.423056516260251, 6.351381910722504 ], [ 11.15700799201633, 7.959768544990188, 7.989822267312208 ], [ 9.608720392392033, 6.38754941351689, 9.529439816266633 ], [ 11.17731984358567, 7.927139042469157, 11.10443780795463 ], [ 9.562804038844432, 9.51343586503013, 0.01899158146733365 ], [ 11.12424300948483, 11.12172287929012, 1.58648795257574 ], [ 9.498349443864518, 9.543965957388957, 3.143926262907038 ], [ 11.10371678789893, 11.16708123279461, 4.780800329375728 ], [ 9.547636587672558, 9.566236169109605, 6.36468510175034 ], [ 11.1070117581535, 11.16745328282335, 7.969086595710123 ], [ 9.605105522112739, 9.542631657285867, 9.516825165291996 ], [ 11.13252471012469, 11.0983710874859, 11.13479597030018 ] ]
[ 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, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 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 ], [ 4.015890044547072, 1.157229381441996, -2.840033861364324 ], [ -2.010992519570694, -2.874919349734643, 2.600288818915119 ], [ -2.352377957832486, 1.858165607169748, 2.857814813072302 ], [ 4.891896232024724, 0.0267630458680938, -2.892652435340629 ], [ 1.684328292168823, 1.463453211403286, -2.802566166641267 ], [ 1.37651044934051, -0.2647743961861367, 1.363931324673558 ], [ 1.308882241949078, 0.5919957912188738, 1.353753232069231 ], [ 1.043519813836215, -0.1878747139400027, -2.781277358326192 ] ]
[]
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 ], [ 4.422445771688422, -0.07145465552075225, 0.1064400682238067 ], [ 6.722822069420833, 2.397532145238897, -0.1899489146758939 ], [ 6.73602302044077, -0.04086280315715474, 1.396870267925439 ], [ 4.367491307442513, 2.243666463350878, 1.704785621715693 ], [ 8.864570524897289, -0.03384227261473205, 0.2189759669185914 ], [ 11.1026370278155, 2.372694383319875, -0.1193413592205902 ], [ 11.09355954711415, 0.0685824552988401, 1.471767883712202 ], [ 8.873648875598704, 2.255637884275817, 1.811410209953756 ] ]
[ 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 ], [ -0.2354419317727389, -2.830181333618953, 1.864423822642923 ], [ -5.454467146656965, -2.218320886963005, 0.6573988781827751 ], [ -2.171863416487425, 1.164008480376225, -0.5483210227349241 ], [ 3.58271285830981, 3.631090838290434, 1.736717320551565 ], [ 3.630748326924334, 3.398068427177546, -0.871733140847436 ], [ -0.5601817193552103, 3.184202511691749, 1.597212345424935 ], [ -0.4961997401420676, -2.195257180753804, 1.188644308464199 ], [ 5.522050444589521, -3.803498011914596, -2.103907538642051 ] ]
[]
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 ], [ 4.561484062430845, 0.02681076207146194, -0.2195914069661415 ], [ 6.85070505930137, 2.459272570009105, 0.09797675756991153 ], [ 6.770698043119842, 0.1433972010792008, 1.682086329961893 ], [ 4.377077268183147, 2.032947547070245, 1.396927037929824 ], [ 8.79099365921257, 0.02344888181171556, 0.1887344845820642 ], [ 11.18307779403054, 1.996963944290069, -0.08658972669012321 ], [ 11.20498800572337, 0.05427909419372901, 1.536441048709001 ], [ 8.7205690237714, 2.538406216123155, 1.851809783075121 ] ]
[ 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 ], [ -0.2102042480746935, -0.1014012447711934, -1.130215241891023 ], [ -0.1045831257429864, 0.3269589054817006, 3.117589990184348 ], [ 0.4330510913405042, 0.2465855398204899, -0.8220390395853729 ], [ -0.005814936061482853, 0.3531402445047289, 1.741736201487475 ], [ 2.019888893878024, -0.5758056078646602, -0.8584960984043435 ], [ -0.7997843220767575, 0.03348418542524987, -0.5589911239191041 ], [ 1.828296097616778, -0.3114883604633644, 0.6412841488227853 ], [ -6.081979597399982, 1.368972568501221, 3.004200973732818 ] ]
[]
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 ], [ 1.511132606753612, 0.8858764384448694, 2.110706933078116 ], [ 6.524461004094999, 1.822147710783361, 2.153239466364278 ], [ 7.712975225922365, 0.01223457094527147, 0.01527170117992716 ], [ 12.81634903022087, 0.9114826404232642, 0.04253299328619775 ], [ 10.16399792529407, 1.938218529751262, 0.1109238985702379 ], [ 11.54680225213274, 0.0898396969412234, 2.364239202666607 ], [ 8.929971409950316, 0.9859743961786702, 2.271702275516989 ], [ 14.1373077222812, 2.095691761918009, 2.440443008554289 ] ]
[ 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 ], [ 0.1986269160097979, 0.5014792440873624, -1.496719095580141 ], [ -0.7472295158277186, -0.4500836273984489, 0.5362276651884962 ], [ 2.931037774839473, 0.8703942328912649, 1.911420812204488 ], [ 0.4858766996491715, -0.3505767815127506, 1.588200818803911 ], [ 0.8940896773649072, 1.154013727285242, -0.5991701566200276 ], [ -2.06658432154788, -0.2341609347211471, -3.407742198892046 ], [ 1.753440469980843, 0.5930386528299726, -0.8300544656406321 ], [ 1.44935176441004, 1.596760810776868, 1.48350931171781 ] ]
[]
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 ], [ 1.378442486501666, 1.397699107989477, 1.759228915922108 ], [ 6.478825890569122, 2.039206917553859, 2.225033571911257 ], [ 7.645175080683967, -0.1209638893459506, 0.04753781367288185 ], [ 12.93364448928339, 0.3822998495373737, 0.3545912973965465 ], [ 10.27219350365351, 1.268313547992848, 0.4985547585194975 ], [ 11.70173659410333, -0.5334348912144178, 2.892464043478483 ], [ 8.971137913130933, 0.5689804139607477, 2.581843789479243 ], [ 14.1631378742769, 1.154525279201303, 2.481365721716074 ] ]
[ 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 ], [ -1.618564952959098, -0.8536212769946934, 2.312950737294173 ], [ 0.1431173007817104, 0.203601856783863, -2.342201135763916 ], [ 0.2864022598976718, 0.1361776342729351, 0.9618344789425677 ], [ 1.908840227941292, -0.4215070984278154, -3.93135461357788 ], [ -1.11161221548754, -0.05065995145311437, 0.4663472499466838 ], [ -5.670613998108236, 2.070165803306808, 2.37739039263344 ], [ -1.390695842301568, -0.5864133528440134, 0.7086741155541982 ], [ 5.957077727955614, -0.4372932294345231, 0.8917375370256042 ] ]
[]
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 ], [ 1.285297109305038, 1.176829480924577, 1.858045433556902 ], [ 6.480445950694293, 1.723621883171027, 2.386679404400388 ], [ 7.811838523560773, -0.09966609770043401, -0.03029318234052147 ], [ 12.96628463180524, 0.882883898213659, 0.4534002850307581 ], [ 10.49049404051991, 1.727073743437725, 0.01809783139828047 ], [ 11.84994962555461, -0.2012137355462402, 2.375342753524493 ], [ 9.23208951329266, 0.864475366791373, 2.208421530627772 ], [ 14.05574347597936, 1.841557472283004, 2.690072557841248 ] ]
[ 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 ], [ -0.6772385732008762, -0.43027004373846, 0.2730690066795501 ], [ 0.8698981296634634, -0.03274354171914361, 0.5673615457501736 ], [ -0.5996868403845445, -0.9144407324980888, 1.052612366997064 ], [ -0.01395742170484314, -1.208234491314957, -0.6415358505323516 ], [ -0.5618058995699844, -2.085360796005084, 1.040277232566492 ], [ -0.2815708935017309, -0.5861923108455646, 0.1526486624940691 ], [ -0.4738563967064736, -0.4475513127114749, 0.9542958035528888 ], [ -0.5305967466569551, 0.1877700570491146, 0.3579873119444778 ], [ 1.417281501734628, -0.2466063565362668, 1.46726837527216 ], [ 0.4676810594022456, 0.0137191228815687, -2.113860346925737 ], [ -0.8886005690491078, 1.082577952662193, 0.7711075732902191 ], [ 0.2355425513444619, -0.05991639045645935, -0.3811370474811021 ], [ 0.06579213022497651, -0.1820598611855341, 0.16320239852515 ], [ 0.4621996199803141, 0.4698565213268036, -1.357619275068216 ], [ 0.7232411987917092, 0.34570021410478, -1.020571842717424 ], [ -0.1835154015824283, 0.02343764075728956, -1.423022867140313 ], [ 1.268479006492083, -1.022438411488292, 0.578503404946482 ], [ -0.3299509683236535, -0.2639844197132963, -0.7640254447945747 ], [ -0.2670441125945499, 0.4595975080107721, -0.395116767517164 ], [ -0.09564877522525526, 1.017522548620839, -1.329280376324204 ], [ 0.6282898022189205, -1.048008929287894, 1.447074112827983 ], [ 0.2015144238919241, -0.7077582425021509, -1.045662505532158 ], [ -0.3081931758029852, 1.93234120541075, 0.1115857224522347 ], [ 0.1765631808973695, -0.9813745619346519, 0.4026114046680972 ], [ -0.6802846840516147, 0.7781378078608188, 1.103558277169827 ], [ -1.432594735268274, 1.018553258568967, -0.5171010275965552 ], [ 0.8936731611732134, -1.00769523643844, 1.247828367508147 ], [ -0.4582189955440313, -0.0011444037727939, -0.9209550175950015 ], [ 0.4993310345984923, -1.767672817384481, 0.774772045574228 ], [ 0.7070340479655656, -0.1692953658306405, -1.441239512834131 ], [ -1.365709470158831, -0.09488411858475405, -0.1288878856784463 ], [ 0.8341909741245567, 0.7613140945020523, -0.5209266409142297 ], [ -2.155083963948419, 1.092085418357537, 0.7760468156081598 ], [ -0.1607757639497431, 0.2632792527975611, -0.3891995400253901 ], [ 0.307800378485085, 0.7091771339109632, 1.115222658710497 ], [ 0.4849672954081185, 0.457710292282804, -0.08953306538194881 ], [ 0.5156964922287267, 0.6460085968756327, -0.1452497583973246 ], [ -1.126535829342933, 1.118240914653773, -1.085006351188567 ], [ 1.365077644365044, -0.6472012878896458, -0.01653143391948382 ], [ -0.6541432252411293, 0.2146378774363856, 0.683583944189036 ], [ 1.33754830580767, -0.1932586238362946, 0.1929993297000009 ], [ -0.8867240878118143, -0.6163343629285625, 0.6704772154281937 ], [ 0.0466995987664055, 0.5447898103585311, 0.005893630241376103 ] ]
[]
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 ], [ 6.779264243781688, 2.32325456950004, 0.04682763361801179 ], [ 6.64461055337803, 0.03705186286271278, 1.636366046429438 ], [ 4.565866552769446, 2.322085199409691, 1.45130328213106 ], [ 8.93401551026277, 0.219804636982616, 0.1777456937330448 ], [ 11.30409007338023, 2.632618613402223, -0.007351270567976353 ], [ 11.1857525642372, 0.2881367022621102, 1.717588662704886 ], [ 9.004467875706084, 2.41339359646439, 1.635449016358586 ], [ 0.1709341532067694, -0.3081819038108491, 3.017749533158332 ], [ 2.272953945613696, 2.124887254173721, 2.947731027748539 ], [ 2.281443786269642, -0.128573369933877, 4.85324771497318 ], [ 0.135741380487694, 1.894888556403487, 4.57608222355873 ], [ 4.473208675610483, 0.01186225091650484, 3.206642547752644 ], [ 6.722414429389339, 2.265006154999631, 3.240414170361918 ], [ 6.600361339959233, -0.01517438117240821, 4.989561135505071 ], [ 4.472036455519914, 2.185787468879012, 4.819986782403364 ], [ 8.862957734772682, 0.1223146594503139, 3.421069134319739 ], [ 11.10119435770404, 2.49506576277457, 3.261684632005323 ], [ 11.19746644514224, 0.2668135806146363, 4.942999561907618 ], [ 8.97899020373762, 2.36373265262747, 4.885614907473945 ], [ 0.05102395394222908, 4.144162790187635, 0.0131341810147773 ], [ 2.205370810392067, 6.647847923628158, -0.2207818770581201 ], [ 2.308585238366653, 4.408924280643721, 1.525968587899874 ], [ 0.04326978334312387, 6.339007109766401, 1.456565592537638 ], [ 4.510898668522498, 4.56354206258985, -0.07467657576968545 ], [ 6.768890492980188, 6.724126229521598, -0.01369289105794425 ], [ 6.832075787862029, 4.508256858318386, 1.684057990114228 ], [ 4.442092463206372, 6.868810090700206, 1.330987232835162 ], [ 9.043837668747885, 4.651558269390186, 0.1450407612061859 ], [ 11.15680295200049, 7.124152050428521, 0.06645192513422993 ], [ 11.18847308444739, 4.75116105708573, 1.815135570241586 ], [ 9.00175707549664, 6.929655385401256, 1.700027201348046 ], [ 0.01845452142583915, 4.176004862647827, 3.120426791091414 ], [ 2.43304665798283, 6.573033167847795, 2.976179519946536 ], [ 2.280725766214165, 4.331471664659553, 4.681149151676446 ], [ 0.04315075333392734, 6.448385448217224, 4.510957398527036 ], [ 4.515030088841702, 4.417554061310478, 3.140705652658207 ], [ 6.653196474041398, 6.738992000670161, 3.209623737982978 ], [ 6.827500867508561, 4.464215654915662, 4.868335706138913 ], [ 4.41736473129585, 6.738959900667682, 4.676075021284407 ], [ 8.989751634569073, 4.624543247302943, 3.25738573167318 ], [ 11.08473366643225, 7.022490522573914, 3.300567535009507 ], [ 11.25019013921579, 4.795304360496343, 4.850598764768517 ], [ 8.912996528638795, 6.844220818800385, 4.868792796174229 ] ]
[ 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 ], [ 0.2144292095057851, -4.49131118630695, -1.347258589270397 ], [ -1.797111997315339, 7.685306686275427, 2.224299085337234 ], [ 0.4622419095626162, -8.036324510536636, 2.216599574585777 ], [ -1.229714577809398, 4.897595927274616, -1.799023381433794 ], [ 1.665794752506549, -3.582398979659125, -0.51363190285632 ], [ -2.366448351791078, 1.408316059744516, -1.836931326679505 ], [ -1.45785113648257, -0.6850188119248112, -1.154614121692305 ], [ 2.921288999347497, 2.897929981706618, -1.149621256291871 ] ]
[]
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 ], [ 4.331718824678648, 0.1482667614554339, 0.03480215268889503 ], [ 6.722996169434285, 2.071654110060804, -0.4327972534389199 ], [ 6.666896465099891, 0.3573464876094189, 1.15430236918408 ], [ 4.370580337681179, 1.994146194072362, 1.643310406965975 ], [ 8.973652663325229, 0.2663795505811023, 0.1013313978290992 ], [ 11.37234040865341, 2.182673598638426, 0.4546502751273352 ], [ 11.39513875041486, 0.05652408436718193, 2.028694836741671 ], [ 8.949106861428763, 2.228635582189557, 1.718446242771144 ] ]
[ 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, 0.8061806368861356 ], [ -0.1156852930056967, -0.9210019427606139, -0.08336580558638532 ], [ -0.6041476813920975, -0.05605638870857859, 0.8348614818028253 ], [ 0.6548202420667997, -0.1848983757627249, -0.5152976278609401 ], [ 0.2005670741086132, 0.8453611811548521, -0.9402385601382319 ], [ 0.9007550588018653, -0.1172823819620467, 0.9448268623599184 ], [ -0.4614573193392068, 0.5728916843984446, 0.6177241526508819 ], [ 0.9751905709126225, 0.3184685607627508, 0.408304945115502 ], [ -0.3985374169945762, -0.4311782638149049, -0.9668606432658153 ], [ -0.1455285433918005, 0.2469013405204685, -1.067875532372079 ], [ -0.3312477796681523, -0.02401898905770882, 0.8236352647946497 ], [ -0.1915017116491774, -0.4929873191402778, 0.03883126864665103 ], [ -0.8650042189412966, -0.01199524894481232, -0.6853741933578186 ], [ 0.5148889284173117, 0.03101093645902056, 0.5444847517027901 ], [ -1.107113752654261, -0.8320060934241128, 0.05636429258654702 ], [ 0.6238402136791011, 0.7885962657833696, 1.360051642354887 ], [ -0.2913334514545476, 1.481405934390355, 0.114077338442002 ], [ 0.8289519525204434, -0.698404869528827, 0.2302328740503717 ], [ 0.1146710752075254, 0.9114838834059809, -0.2762238782694085 ], [ -0.1039739696546262, 0.4435254021874132, -1.150126734883312 ], [ 0.2605074858491251, 0.9387759033088621, 0.2762861916434165 ], [ 0.6541518869341959, 0.5341296010740489, -0.735592830402948 ], [ -0.9913483629285337, -1.309833209024793, 0.2490572863643239 ], [ -0.7425935747569331, 0.03326615672657639, 0.8135797738504514 ], [ -0.6062683810098364, -0.2050105772839563, -0.484081501663079 ], [ 0.4137303082022299, -0.1029256562188484, 0.4495950298549341 ], [ -0.2343849012388621, 0.2076262756430547, -0.332063732191802 ], [ 0.2383171385721252, -0.8927681582380806, 0.01215224699814188 ], [ 0.6103752974187447, 0.9554675328244654, -0.01709347680731697 ], [ 0.636522951018449, 0.564051143979275, 1.60786410620263 ], [ -1.042731014328705, -0.3767771590145546, -0.2191275321846721 ], [ 0.9021606051630017, 0.1097917876862138, 0.6737473091526199 ], [ 0.68076879896299, 0.07552259287010593, -1.645572867782334 ], [ 0.4358750493126097, 0.1115108592668889, 0.5749849675585059 ], [ -1.029505969692002, -1.129862873558929, -0.7552328331848343 ], [ -0.3581303542446358, 0.1988269716147943, 0.7929670778358188 ], [ -0.5429168037183129, -0.6643745029581196, 0.7194706474030418 ], [ -0.6604669474771659, 0.498434900263152, -0.04958111502031434 ], [ 0.5549771379725974, 0.1646407921422426, -0.7578178440355953 ], [ -1.368784578275346, -1.275223295182262, -0.6528098964595774 ], [ 0.347198500005888, -0.6382018699086142, -1.044782366018482 ], [ 1.146649778501032, 0.5000305104128095, 0.1628639177955517 ], [ 1.260784470155242, -0.3774829409156132, 0.4783573827329435 ], [ -0.7465061153244431, 0.03893709089584363, 0.7252910753588762 ], [ -0.5043907227787991, -1.167800567062611, -0.5244583064301549 ], [ 0.2471036108743009, 1.287007321101221, -0.4894356100851953 ], [ -0.877902812798315, -1.154763140939946, 0.08921116539281591 ], [ -1.182074666337733, 1.377578850032799, 0.8550610733506013 ], [ 0.993770419425677, 0.3816670317381104, -0.05223371369454208 ], [ -0.174420981468071, 0.1097250125928833, -0.2762838211782901 ] ]
[]
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 ], [ 1.586827462601972, 1.611891424538472, 7.945658903900044 ], [ 0.01585409122492388, 3.152040943533998, -0.04847880374558487 ], [ 1.55587587021058, 4.747719606819835, 1.594385283185906 ], [ -0.01827758141216835, 3.11429644061777, 3.210487378049704 ], [ 1.533829538507229, 4.751657837124111, 4.717946464519491 ], [ -0.001063080082136034, 3.131858681974669, 6.311383367632124 ], [ 1.542897329207828, 4.747612566811564, 7.905554260801465 ], [ 0.04309087332930087, 6.409932835246287, 0.04921711380262841 ], [ 1.594259303176173, 7.94250087365605, 1.63237797612131 ], [ 0.03807549294180093, 6.331031309150169, 3.150181073390299 ], [ 1.615412314810504, 7.940056363467179, 4.77079457860266 ], [ 0.05245886405309357, 6.340501169881835, 6.386676703449462 ], [ 1.533702728497432, 7.965617105442063, 7.931752612825611 ], [ 3.193075216704401, 0.03258770251780151, -0.006816440526654011 ], [ 4.717206314462307, 1.560602600575778, 1.541326209086439 ], [ 3.186102946165707, -0.07404571572094383, 3.165374974564215 ], [ 4.691757672496084, 1.621997945319325, 4.746786356747728 ], [ 3.156725333895924, -0.0496637838371392, 6.356156721091416 ], [ 4.783156819557796, 1.555304490166434, 7.989788917309631 ], [ 3.130179401844924, 3.122321541237807, -0.01198283092582132 ], [ 4.735105325845225, 4.747221716781367, 1.603406383882898 ], [ 3.201203427332404, 3.218257628650052, 3.157366283945445 ], [ 4.779391009266839, 4.779737519293612, 4.714120174223862 ], [ 3.182760535907465, 3.180946795767332, 6.372786992376311 ], [ 4.731146835539383, 4.772001218695889, 7.937626203279418 ], [ 3.178481635576866, 6.338921949759819, 0.01843899142463926 ], [ 4.751826667137154, 7.975578946211739, 1.575309831712093 ], [ 3.136697412348521, 6.285849405659313, 3.163645364430582 ], [ 4.754292007327632, 7.907472180949651, 4.647359369065769 ], [ 3.219252888726948, 6.356319631104005, 6.347504830422952 ], [ 4.717329454471819, 7.934043153002586, 7.880628308875629 ], [ 6.349160360550863, -0.002437820188351645, 0.09476638732187095 ], [ 7.926195232396237, 1.586207502554072, 1.535494168635842 ], [ 6.415232715655767, 0.09062052700155221, 3.20933203796044 ], [ 7.930299862713369, 1.573343281560154, 4.722231994850601 ], [ 6.369997992160826, 0.02946419227647188, 6.304596607107761 ], [ 7.980609736600426, 1.532504338404842, 7.943897963763988 ], [ 6.323971178604689, 3.18831659633674, 0.05211119402623176 ], [ 8.017310439436006, 4.825497502829135, 1.61620295487159 ], [ 6.327246868857775, 3.227820149388875, 3.208418937889892 ], [ 7.860529687322763, 4.716784544429721, 4.767374798338439 ], [ 6.265726544104573, 3.183526535966648, 6.347170840397148 ], [ 7.957868474843384, 4.753764867286905, 7.898187140232265 ], [ 6.393562833981502, 6.429645836769359, 0.02442599188720881 ], [ 7.959804114992934, 7.908549571032893, 1.612713994602025 ], [ 6.406387504972364, 6.426691686541113, 3.147470383180865 ], [ 8.021450069755845, 7.837943065577669, 4.726839375206579 ], [ 6.309788797508924, 6.339408179797388, 6.344925230223645 ], [ 7.945166913862031, 7.94819526409601, 7.959558224973937 ] ]
[ 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 ], [ 0.3409378799418533, -0.04847392715735899, 0.5345002647973495 ], [ -0.2831340971562835, -0.00328796161195106, -0.5496486486737049 ], [ -0.3899798926537468, 0.1756611608203437, -0.4503248963581098 ], [ 0.007072944876582417, 0.1420135650761183, 0.4796243324690179 ], [ -0.548606794481587, -0.03189199466123756, -0.2968435756035124 ], [ -0.6940794138548532, -0.4340830004217763, -0.05987231957458691 ], [ 0.8216772821364471, -0.5224076738847987, 0.6615549033765381 ], [ 0.7076819003654279, 0.4261029871153248, -0.3822028119488431 ] ]
[]
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 ], [ 1.255749892876175, 0.8943038263334503, 2.190737050442122 ], [ 6.502476263986927, 1.826805552484061, 2.275954601638057 ], [ 7.81021730590073, 0.02357531509543444, 0.03077648438559099 ], [ 13.0118465163358, 0.9188790559820432, 0.0009056437829093953 ], [ 10.43558826958799, 1.867567150557276, 0.02555399037649391 ], [ 11.71013871680822, 0.01630950790590001, 2.268221210133547 ], [ 9.037477184954133, 0.989326781400577, 2.234593985924985 ], [ 14.07572240446255, 1.857628671884932, 2.297975455837482 ] ]
[ 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 ], [ -1.038238512815606, -3.51892404202975, 2.586778892980172 ], [ -5.118148750680406, 0.01471184737351672, -1.864584207577326 ], [ -5.402238127104732, -0.6834313972424706, -1.040998687412506 ], [ 1.832967519851151, 3.949380818487397, 2.767762999794252 ], [ 6.181575101327177, 0.08466045278482608, -1.237546449057484 ], [ 0.7471047987215969, 5.533994667591168, 0.5676449345930901 ], [ 1.141958184268753, -4.952285152186666, 1.682323587512425 ], [ 4.672948687143242, 0.5451807626154849, -0.4990886163813712 ] ]
[]
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 ], [ 4.762077627929168, 0.1122785786749035, -0.3180981545770014 ], [ 6.919829364642075, 2.368513542996852, 0.06835134528098363 ], [ 6.960213097762216, 0.1251362196683148, 1.607268864181322 ], [ 4.614462486524079, 1.980391543009646, 1.280659198946702 ], [ 8.745679015711454, 0.1334972603143079, 0.01496811115647101 ], [ 11.01146025077097, 2.276010215849831, -0.3434684765371712 ], [ 11.04954152371322, 0.4796262870570399, 1.185290661578307 ], [ 8.765805157266449, 2.381079163967701, 1.588886052761024 ] ]
[ 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 ], [ -0.09867084997631093, 1.639209753626303, 2.637719894813925 ], [ 3.477661300072111, 2.031338220568244, -2.023231680977953 ], [ -0.8969321204883502, -3.434465917487013, -2.413032610445455 ], [ -1.141556667137838, -2.032215670044869, 2.4486276863902 ], [ 1.340557920155942, -5.135545804207538, 1.504302099352212 ], [ -1.060251524871853, -1.703820271009031, -0.03191647625885648 ], [ -0.5381399341138382, 2.246648974160101, -0.2572978683191566 ], [ 0.8594083121988144, 7.039141421031609, 0.4136745946148841 ] ]
[]
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 ], [ 4.472374035545997, -0.1450638112079665, -0.1722259133065737 ], [ 6.51308926321639, 2.171476487773312, 0.1418169009571029 ], [ 6.665245684972349, 0.1500200115908943, 1.771853356897502 ], [ 4.495567577337982, 2.297835777536124, 1.467313313368031 ], [ 8.871562615437515, 0.1530594818257311, -0.1656791428007551 ], [ 11.30025639308403, 2.729339670875116, -0.026042792012126 ], [ 11.27024476076526, 0.2352021381722629, 1.572341661482765 ], [ 8.868861655228832, 1.921602958467504, 1.445596181690116 ] ]
[ 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 ], [ -0.7785582091349271, -0.7972022558742138, 0.4410019961083576 ], [ -0.01653217032133147, -0.147386292730364, -0.05027561884662465 ], [ 0.4302171055088779, 0.004418515896703314, 0.1904136535686456 ], [ 1.155545614043317, -0.7564321077224305, 1.189663676825479 ], [ 1.292685089601038, -0.9266797665221626, -0.8277353108114643 ], [ 0.625192217034054, 0.4461341752148892, 0.62967345585151 ], [ -1.486565928135323, 0.9724411147001915, -1.858720799250716 ], [ -0.808957498289395, 0.658423872343407, 0.03681645608707346 ], [ 1.876957873795906, 0.734303922329541, -1.073414660987371 ], [ 1.126454065699574, -0.04181535423910844, -1.876746404407408 ], [ -0.913107206765482, -0.4101175318748111, 1.357812965918475 ], [ 0.0108395434892645, -0.1195372134160139, 0.2363199741234676 ], [ 0.1305768071392153, 0.06605668115076811, -0.08334402994792342 ], [ -1.103333173973669, 0.8459983383116123, 0.3716688649617294 ], [ 0.1485480310986176, 0.6219397208264563, -1.111663974519817 ], [ 0.7418248393396557, -0.2936877598807101, 2.18435808581537 ], [ 1.482000210284512, -0.8653472208429698, -3.015052631740633 ], [ 1.010349566955667, -0.3873759339290657, 0.8694411463532479 ], [ -0.05532475075524569, 0.8844810684338793, -0.1812818057924158 ], [ -0.1162481850087957, -0.3249665692088659, 0.680417402599546 ], [ -0.5384772299747537, 0.2525911655375403, -0.06268873435959625 ], [ -0.4754516230809511, -1.316073108815722, -0.839206897233053 ], [ -1.508982780962519, 0.1497579949294078, 1.516470810653733 ], [ 0.2213726726751217, 0.3348987182702697, 1.275097385993159 ], [ -0.5016848646502657, -1.00163393912734, -2.154902708187229 ], [ -0.1715459646747347, 0.5473025208615558, -0.2155242297248387 ], [ 0.5475101065853157, 0.2130830782878655, 0.1492907805094086 ], [ -1.788352282359035, -0.3795998400171454, 0.1532502193504299 ], [ 0.4549374099950523, -0.8054708383942879, -2.5451616241482 ], [ 0.6094832791263779, 0.750459154062208, 1.902069583055232 ], [ -0.1321849276948267, 0.556796517699686, -1.116700805476167 ], [ -0.8270341248087177, -0.2879562584402305, -0.09248364319552857 ], [ -0.02093454450738111, -0.1916508289444252, -1.137102651955628 ], [ -1.111885195036472, 0.06129220001274768, -1.549356927941836 ], [ -0.474698710149713, 0.1540468119534669, 0.5940373915355985 ], [ 0.2937978670966377, 0.7736560979550111, 1.407373233756414 ], [ 1.454595321022214, -0.9015025332171859, -0.7459635749335942 ], [ -0.03599654746665194, -1.298233145047071, 0.1468691645097943 ], [ 0.7303911020247166, 1.124848569462817, -0.6403085834868526 ], [ -1.306089756863761, 0.3543988656547525, 1.19869130879465 ], [ 0.3689591497342526, 1.052573411680609, -1.845879405367118 ], [ 0.6969529899872824, -0.167319817247556, 1.368188782599888 ], [ -0.7012248129087665, -0.04220126412286924, 1.778189882711108 ] ]
[]
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 ], [ 6.803753525673786, 2.327426179822347, -0.01610100124400082 ], [ 6.673376515600555, 0.04654400359609778, 1.557752120355544 ], [ 4.464171344912237, 2.219650171495323, 1.590470122883412 ], [ 8.850642683821192, 0.015749001216804, -0.124079009586632 ], [ 11.0953398572517, 2.222740171734063, 0.02634300203532103 ], [ 11.11233085856447, -0.0282840021852877, 1.54427111931397 ], [ 9.05179869936297, 2.193951169509758, 1.701686131476219 ], [ 0.07518700580912253, -0.01688100130426533, 3.1767632454441 ], [ 2.198229169840287, 2.203303170232316, 3.270235252665964 ], [ 2.112380163207393, -0.02843100219664518, 4.950064382453461 ], [ 0.0945940073085525, 2.323692179533849, 4.662421360229493 ], [ 4.41122034082112, 0.002159000166809699, 3.157750243975111 ], [ 6.71852951908918, 2.24612617354092, 3.192977246696831 ], [ 6.730782520035875, -0.0501170038721559, 4.721939364827993 ], [ 4.505819348130058, 2.183164168676329, 4.826997372945018 ], [ 8.875854685769127, -0.00996200076968723, 3.027094233880324 ], [ 11.13489486030782, 2.291898177077372, 3.455420266973789 ], [ 11.09880685751957, -0.02268100175238663, 4.680994361664486 ], [ 8.915692688847107, 2.219680171497641, 4.794788370456476 ], [ 0.09723700751275684, 4.583721354148947, -0.04893300378067741 ], [ 2.348948181485187, 6.731711520107653, 0.03310700255792376 ], [ 2.322525179443685, 4.579973353859368, 1.68119012989265 ], [ 0.1771810136894162, 6.79834952525626, 1.398414108044719 ], [ 4.543906351072748, 4.445304343454529, -0.05086200392971629 ], [ 6.765405522710929, 6.789209524550081, 0.1679130129733488 ], [ 6.790108524619541, 4.453093344056324, 1.604755123987105 ], [ 4.474181345685633, 6.731661520103789, 1.621992125318875 ], [ 9.11599270432275, 4.541551350890796, -0.03947200304969867 ], [ 11.13283986014904, 6.845836528925215, 0.2157410166686518 ], [ 11.29226587246666, 4.384249338737275, 1.38770010721693 ], [ 8.964222692596644, 6.701864517801603, 1.656152127958156 ], [ 0.0760320058744092, 4.60593635586533, 3.166320244637248 ], [ 2.283118176399008, 6.774033523377549, 3.284312253753586 ], [ 2.374692183474229, 4.471747345497577, 4.871831376408998 ], [ 0.07702300595097616, 6.781572523960029, 4.733053365686685 ], [ 4.514894348831214, 4.411643340853801, 3.106874240044313 ], [ 6.60776751053145, 6.789876524601615, 3.248980251023753 ], [ 6.790163524623789, 4.607579355992273, 4.766237368250559 ], [ 4.473505345633404, 6.66277451478142, 4.833203373424507 ], [ 9.077344701336715, 4.464760344957744, 3.08398723827601 ], [ 11.24798786904564, 6.665270514974265, 3.289032254118264 ], [ 11.2075238659193, 4.521729349359302, 4.658557359930953 ], [ 9.002513695555098, 6.742862520969204, 4.651510359386483 ] ]
[ 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, -2.348968787829042 ], [ -0.9034251774441989, -0.1801581014494192, -1.317738365819538 ], [ 0.5223691118471857, 0.525321544606069, -0.4498262652991582 ], [ -0.1345868744102213, -0.0528423577034414, 2.395313685461221 ], [ 0.3778716873051323, 0.2101250775636888, -0.7154118251313437 ], [ -0.4882152337574398, 0.4791026372697123, -1.156463907155759 ], [ -0.2101383263758239, -0.7039571254242241, -2.43013198925932 ], [ -1.66554128399899, 0.01823319874586498, 0.9783376099361223 ], [ 1.166735148735867, 0.3238847106847586, 2.647216736412506 ] ]
[]
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 ], [ 1.31108604129755, 0.8701454572294575, 2.402596375630171 ], [ 6.463161639358867, 1.742627394639437, 2.189826759191097 ], [ 7.816720403937959, -0.04634559358076812, -0.2444828588893131 ], [ 12.95889653123442, 1.026575639315616, -0.01565782120975934 ], [ 10.43624722632868, 1.846715702681541, 0.06972480538710046 ], [ 11.7178696853498, 0.1269891098114733, 2.399874635419883 ], [ 9.198859150725205, 0.9193723310328401, 2.131570244690063 ], [ 14.2415835703378, 1.980607753026352, 1.969797012191088 ] ]
[ 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 ], [ 2.413092248162711, -0.6362571687228793, -1.91967094683579 ], [ -6.942319494042231, -1.181689774779527, 4.337212449664086 ], [ -5.96058850064408, 1.280958513593172, 3.467504446695551 ], [ 1.301302252106212, 0.9538186068992749, -2.365719438407931 ], [ 3.225782318600282, -1.307024909010908, -3.953875594490941 ], [ 1.518573028439708, 3.162714527267691, 2.178200291340132 ], [ 2.557207793625709, -3.512751278560059, 2.264109770787663 ], [ 5.782974807746838, 1.360223291082364, -4.955918124527615 ] ]
[]
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 ], [ 4.46970991534016, 0.03021673233461497, 0.1398739008069821 ], [ 6.891784682475278, 2.284580196511967, -0.1568203521163042 ], [ 6.901811633249982, -0.07655018591444485, 1.430053070489219 ], [ 4.50942526840866, 2.219145211456309, 1.764049156294531 ], [ 8.85521227417425, 0.02693585208112692, 0.1948257350526883 ], [ 11.0872349066255, 2.068915259849194, -0.20705681599769 ], [ 11.04766357356812, 0.1771540136873306, 1.367604905664328 ], [ 8.792791799351498, 2.180171848445136, 1.825301261027011 ] ]
[ 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, -0.06437247855043698 ], [ 0.8710192289288283, -1.205965338559269, 2.281938431491774 ], [ -0.1322934409880979, -0.339144015156196, -1.053362123670147 ], [ 0.2927395592150267, 0.06370195067358728, 1.058763202952262 ], [ -0.4589532512022601, -0.1138309184723708, -2.168137738850162 ], [ 0.1221074997808437, 0.3665235848279746, -2.229080969752842 ], [ 0.2139787160634762, 0.611398346046581, 1.843663705698032 ], [ -0.0702006866280831, -0.2460278813249475, 0.9790991092035626 ], [ -0.8901346570173007, 0.002975411247033281, -0.06519833725277287 ] ]
[]
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 ], [ 1.278971898816337, 0.9708981650138454, 2.203145330220121 ], [ 6.502165702372412, 1.857386283505975, 2.263213564861132 ], [ 7.773436920593777, 0.00519790040160184, -0.08077091624054766 ], [ 12.98539618328184, 0.9800339057196941, 0.05805884448576171 ], [ 10.37338305147165, 1.804983619457223, 0.09107913703698589 ], [ 11.67837898229866, -0.03149092243306173, 2.201955940128226 ], [ 9.086740852062684, 0.9283244617245023, 2.197390409775482 ], [ 14.32537543681175, 1.972685532414262, 2.130730004625145 ] ]
[ 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, -0.2250664840945236 ], [ -0.3061581785535226, -0.01061540079339883, -0.04596578310667415 ], [ -0.4142663336549035, 0.7463327992488912, -0.4839037780371558 ], [ 0.4586105452017459, 0.2010449514571697, 2.064862634246242 ], [ 0.2110202954167072, 0.6114163886084304, 0.4474188922959508 ], [ 0.3673179873784183, -0.4025940918271488, -1.530797704379496 ], [ 0.1694934196553231, 0.3229711918940056, -0.008113023450004165 ], [ 0.5737691759363449, -0.5963570347651169, 0.4767678914170538 ], [ -0.4727313163195588, 0.9368337221840279, -0.5628709331370767 ] ]
[]
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 ], [ 1.385561807051721, 0.8882244486262822, 2.293631157211266 ], [ 6.518639793645238, 1.77949663748804, 2.189381299156679 ], [ 7.76112902964284, -0.01816279140329941, -0.1834938441771602 ], [ 12.90305824692022, 0.9004323495694929, 0.01511703116797691 ], [ 10.32204001750477, 1.875313994891112, 0.05762476445222302 ], [ 11.62481815816043, -0.0204763015820465, 2.278411366035349 ], [ 9.031239307774507, 0.9582459740363081, 2.160321816911476 ], [ 14.2519082611355, 1.831300201490504, 2.309044208402114 ] ]
[ 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 ], [ -0.9968222926037089, -1.101055379519451, 1.195573292511131 ], [ -1.994406157036084, 0.8028613377641318, 0.4061863724587582 ], [ -0.3929511036994494, -0.2545297607527836, 0.087330300634036 ], [ 1.14072598033814, -1.157816666315443, -0.06315836212265419 ], [ -0.03397847112794813, 1.93110421253315, 0.04369614961716482 ], [ 0.1174600059235526, -0.09075625194895222, -0.5495288095422184 ], [ 0.08093812099977145, -0.1286352320174433, -0.0500418021016073 ], [ 0.06297153472343038, -0.1082803692780233, 0.6541946626581184 ], [ -1.037809752412756, 0.2302238012084506, 0.218811036085835 ], [ -0.4119611690012216, 0.4463141199250258, -0.7227124745984865 ], [ -0.4424568333753108, -0.3737612272195949, 0.4306455136199382 ], [ -0.1944871082633603, 0.7872814864812339, -0.6392323629953391 ], [ -0.3961948725912748, -0.1609732074783041, -0.7722031901330813 ], [ -0.7369026386680192, -0.0224227056737708, -0.9522669165858272 ], [ 0.8352615793825299, -0.9246753727744103, 1.080454524241331 ], [ 0.1672733243292639, -0.1057906968286897, 1.264081991616301 ], [ 0.6494259491874808, 0.850645944871443, 0.3096719263302085 ], [ -0.9691578489175547, -0.1994195130229059, 0.2286427609098441 ], [ -0.1887869077138441, 0.2546524652504815, -0.7841400094569321 ], [ -0.3915538451503982, -1.017738686008182, 0.007599630925961671 ], [ -0.8288199631673243, 0.003723586471854575, 0.1038469262363836 ], [ 0.7991432303134177, -0.06978013937512106, -0.1545336819710461 ], [ -0.08776130044421243, -0.8001811818302905, -0.9156324629614434 ], [ -0.7314091255215671, 0.5911821782413319, 0.3678373353132211 ], [ -0.5494613817073055, -0.6510909637395009, -0.3442043375917546 ], [ 0.07675166036701235, 0.7531277022566368, 0.7794390870126914 ], [ 0.8349845120740872, 1.007695855476787, 0.6340724888163614 ], [ -0.4060971172054445, 0.9065573387051113, 1.750563972575708 ], [ 0.7278013847123729, 1.11950070227639, 0.2448259520917768 ], [ 0.2816824801854173, 0.2565362469815213, 0.3647592142104688 ], [ 0.7578070912995393, -1.187325531737176, -0.07346204097120454 ], [ -0.01276002915546688, -1.386119762722736, 0.3200140830529959 ], [ -0.2324752717780716, 0.3025672217398733, -0.2970061262305325 ], [ 0.3160166662304718, -0.703217876047861, -0.2689286995857907 ], [ 1.286953940925892, -0.1167485327520371, 0.4537625166030417 ], [ 1.247296127014199, -0.2098084228049972, -0.3470047038623154 ], [ -1.03628113023195, -0.7676832147322941, -0.8898581310196014 ], [ -0.4411815580783349, 0.8593339575757659, -1.430357860684224 ], [ 0.3796735410092658, -0.6973027253204578, 0.01701046244527217 ], [ 0.5159591254747777, -0.004322740758711365, 0.02727593659751337 ], [ 1.084659081010383, 0.9681523197355091, 0.3159676926285716 ], [ 0.7576361674675444, -0.007392500919615386, -0.3870301821429268 ], [ 0.1691368585786807, 0.2082090891745647, -0.7775066448702167 ] ]
[]
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 ], [ 6.784394524178063, 2.313793178769029, -0.05735000443099447 ], [ 6.807063525929523, -0.01694300130905546, 1.576158121777634 ], [ 4.567105352865156, 2.230174172308431, 1.578835121984465 ], [ 8.91517968880747, 0.08212200634493616, 0.002151000166191075 ], [ 11.14565486113916, 2.148712166014488, 0.04280200330698225 ], [ 11.17866086368928, 0.02703000208840045, 1.636613126448528 ], [ 8.93767269054533, 2.286631176670431, 1.605724124061972 ], [ 0.07528200581646247, -0.02239800173052158, 3.111581240407987 ], [ 2.357636182156442, 2.20384217027396, 3.163509244420065 ], [ 2.265654175049699, -0.04105000317161844, 4.857021375264742 ], [ 0.1459540112767456, 2.228428172173532, 4.711085363989387 ], [ 4.52509034961898, -0.06713700518716093, 3.20750824781953 ], [ 6.750793521581971, 2.265108175007513, 3.215977248473864 ], [ 6.76554052272136, 0.03287000253961292, 4.821694372535295 ], [ 4.465549345018704, 2.285932176616424, 4.708788363811915 ], [ 8.936973690491326, 0.03079900237960231, 3.128241241695177 ], [ 11.0902338568572, 2.258161174470771, 3.194708246830572 ], [ 11.19586786501873, 0.02402500185622802, 4.750931367067981 ], [ 8.964815692642462, 2.256415174335872, 4.794416370427734 ], [ 0.1104400085328513, 4.548315351413397, -0.03863600298510724 ], [ 2.317269179037594, 6.751864521664721, 0.003191000246544118 ], [ 2.258493174496423, 4.487917346746908, 1.594269123176932 ], [ 0.06029800465876375, 6.80120952547723, 1.614885124769772 ], [ 4.538885350684814, 4.452023343973654, -0.01069700082647507 ], [ 6.765304522703127, 6.77883652374864, 0.05127000396123949 ], [ 6.738764520652583, 4.482305346313312, 1.562946120756844 ], [ 4.477226345920896, 6.666315515055006, 1.573535121574975 ], [ 9.011434696244354, 4.465831345040492, -0.0706380054576562 ], [ 11.17018186303417, 6.69259151708515, 0.01169100090327402 ], [ 11.27289887097032, 4.490401346938828, 1.549523119719752 ], [ 8.920354689207302, 6.812144526322093, 1.606884124151596 ], [ 0.06129600473587156, 4.547878351379635, 3.099408239467473 ], [ 2.289027176855551, 6.723817519497744, 3.212692248220058 ], [ 2.270683175438251, 4.531219350092521, 4.788689369985252 ], [ -0.02662400205703217, 6.744550521099623, 4.720859364744549 ], [ 4.454619344174227, 4.513520348725056, 3.20681424776591 ], [ 6.791628524736979, 6.792682524818414, 3.270470252684121 ], [ 6.75592252197825, 4.48525334654108, 4.828058373026994 ], [ 4.514263348782461, 6.762781522508194, 4.780005369314307 ], [ 8.919166689115514, 4.518162349083707, 3.137382242401432 ], [ 11.09292485706511, 6.692444517073792, 3.154710243740234 ], [ 11.14661886121364, 4.521403349334115, 4.765582368199953 ], [ 8.945253691131054, 6.766578522801558, 4.838824373858799 ] ]
[ 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"}