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_1001030069273165640505745
|
10010300692731656405057453575443913379452011741264845123892359590731256550447070183981492606386384700151090750722039084986204647801012763599422519950419214
| 2025-04-16T16:56:18
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -215.593323
|
[
[
-0.4563407003879547,
-0.4249710142612457,
-0.38205355405807495
],
[
-1.2696352005004883,
0.00006957999721635133,
-2.280508279800415
],
[
-0.18543949723243713,
-0.3647556006908417,
-0.43395617604255676
],
[
-0.03933129087090492,
-0.6467861533164978,
-1.2150479555130005
],
[
-0.09112688153982162,
-0.1488361358642578,
-1.1933006048202515
],
[
-1.2698312997817993,
-0.052823059260845184,
-2.338503837585449
],
[
-0.7700213193893433,
-0.2489728331565857,
-1.4530985355377197
],
[
-0.12450482696294785,
0.6229839324951172,
-1.7055565118789673
],
[
0.8962123394012451,
0.7448383569717407,
2.272904872894287
],
[
0.7021092176437378,
0.6246176958084106,
0.9197644591331482
],
[
0.5654252767562866,
0.3955126702785492,
1.8463106155395508
],
[
0.005495959892868996,
-0.14022907614707947,
0.6166207790374756
],
[
-0.1718117594718933,
0.6160224080085754,
1.6734132766723633
],
[
-0.3268488645553589,
0.12549325823783875,
0.4686283767223358
],
[
0.6465083360671997,
-0.3242332339286804,
2.1810190677642822
],
[
0.4515509605407715,
-0.5878266096115112,
0.5752774477005005
],
[
0.983289897441864,
0.7309679388999939,
2.4597952365875244
],
[
0.3012925386428833,
1.030606985092163,
0.2402169555425644
],
[
0.9816815853118896,
0.19647236168384552,
1.80515456199646
],
[
-0.5164613723754883,
0.18368074297904968,
-0.16244471073150635
],
[
1.2777053117752075,
0.030719859525561333,
1.976466417312622
],
[
0.858531653881073,
-0.6481408476829529,
0.7740374207496643
],
[
0.6322582364082336,
0.622136116027832,
2.582317352294922
],
[
0.09317082166671753,
0.3368431329727173,
1.271986961364746
],
[
0.1318635791540146,
0.18593406677246094,
-0.13714145123958588
],
[
-0.8571177124977112,
-1.0122581720352173,
-1.2315422296524048
],
[
-0.08078400790691376,
-0.6352682113647461,
-1.2729110717773438
],
[
-0.4574534296989441,
-1.0569266080856323,
-1.9825721979141235
],
[
-0.2539699375629425,
-0.5579299926757812,
-1.8217531442642212
],
[
-0.5930728912353516,
0.2073410600423813,
-2.196864128112793
],
[
-0.1747838854789734,
-0.06699559092521667,
-0.5790915489196777
],
[
-0.8877813816070557,
0.26068174839019775,
-1.2768386602401733
]
] |
[
[
24.738317489624023,
-0.5524539947509766,
29.024545669555664
],
[
-0.5524539947509766,
19.9284610748291,
2.758636951446533
],
[
29.02454376220703,
2.758636951446533,
39.344390869140625
]
] | true
| null | null | null | null | null | 2.748048
| 1.598432
| null |
CO_1128440221305825808223005
|
11284402213058258082230052228511643012528295128410226904592865171726197572302401592351760751803524807563811745171491146248932301884851078779559423148273431
|
4692373774580481002774965760760813971638494579726034460990718580222137521673434283752894359080699283168574376662578241735073740108754811377029653262951168
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
2.11263108253479,
0,
7.0421037673950195
]
] |
[
[
0.13127100467681885,
0.018636999651789665,
0.14566299319267273
],
[
7.086917877197266,
0.017243999987840652,
3.6404640674591064
],
[
0.14430999755859375,
3.5201001167297363,
0.14178599417209625
],
[
7.013151168823242,
3.5946929454803467,
3.5516369342803955
],
[
3.6020359992980957,
0.00649499986320734,
0.19978299736976624
],
[
3.5454421043395996,
0.027758000418543816,
3.641545057296753
],
[
3.6298298835754395,
3.5301430225372314,
0.22373799979686737
],
[
3.474215030670166,
3.493016004562378,
3.601243019104004
],
[
7.045334815979004,
1.677711009979248,
1.641266942024231
],
[
6.922852993011475,
1.7387440204620361,
5.115469932556152
],
[
7.042043209075928,
5.241143226623535,
1.6724469661712646
],
[
6.901156902313232,
5.301598072052002,
5.112273216247559
],
[
3.575622081756592,
1.6940879821777344,
1.7232400178909302
],
[
3.4203310012817383,
1.7722259759902954,
5.1219282150268555
],
[
3.53051495552063,
5.29980993270874,
1.6559239625930786
],
[
3.4250080585479736,
5.321940898895264,
5.115368843078613
],
[
1.7339520454406738,
6.98344612121582,
1.6706229448318481
],
[
1.638219952583313,
6.973970890045166,
5.162376880645752
],
[
1.7329479455947876,
3.4721949100494385,
1.6804169416427612
],
[
1.668434977531433,
3.5545051097869873,
5.1425251960754395
],
[
5.249341011047363,
7.003547191619873,
1.674896001815796
],
[
5.134774208068848,
0.06073400005698204,
5.137955188751221
],
[
5.330292224884033,
3.482959032058716,
1.6098359823226929
],
[
5.199257850646973,
3.5024828910827637,
5.064463138580322
],
[
1.8912550210952759,
1.7171299457550049,
0.14988000690937042
],
[
1.7627830505371094,
1.859855055809021,
3.572316884994507
],
[
1.8405439853668213,
5.306663990020752,
0.20551900565624237
],
[
1.7447099685668945,
5.371699810028076,
3.611859083175659
],
[
5.362484931945801,
1.7673499584197998,
0.2261040061712265
],
[
5.281007766723633,
1.7469099760055542,
3.6098570823669434
],
[
5.405961990356445,
5.287915229797363,
0.14355899393558502
],
[
5.291869163513184,
5.28485107421875,
3.5392839908599854
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_10_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1000361251254133313999348
|
10003612512541333139993480194001228943194986028695089698064135864594912486587720184265458839865738276748535851934709375975852460567721308640312137347655789
| 2025-04-16T20:11:35
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -105.77697
|
[
[
-5.530974388122559,
1.8830673694610596,
-0.668231189250946
],
[
-0.539608895778656,
0.0694403201341629,
0.15275107324123383
],
[
14.848098754882812,
11.067275047302246,
-3.307081937789917
],
[
0.39861828088760376,
-0.15413528680801392,
0.14756856858730316
],
[
-0.8527064919471741,
-6.990591526031494,
-1.4124740362167358
],
[
-1.2810370922088623,
-0.4592263102531433,
6.29844331741333
],
[
0.1452408730983734,
-0.07399962097406387,
-0.2569144368171692
],
[
0.44180119037628174,
0.47354814410209656,
0.028655560687184334
],
[
0.20180842280387878,
-0.13008929789066315,
0.1734856814146042
],
[
0.8708466291427612,
1.1637388467788696,
-0.5431104302406311
],
[
0.10389939695596695,
0.17397725582122803,
0.022248920053243637
],
[
-0.835038959980011,
0.21485450863838196,
-0.5369710326194763
],
[
-0.013512100093066692,
0.1171552836894989,
0.25284096598625183
],
[
-0.5221214294433594,
-0.14713451266288757,
-1.8606042861938477
],
[
-0.3828665614128113,
0.09499155730009079,
0.3350444436073303
],
[
-0.0013466899981722236,
-1.2645742893218994,
-0.7712525129318237
],
[
-7.051144599914551,
-6.037808418273926,
1.9465434551239014
]
] |
[
[
38.86777114868164,
14.1089506149292,
-3.0867130756378174
],
[
14.1089506149292,
39.19123458862305,
-1.1453759670257568
],
[
-3.0867130756378174,
-1.1453759670257568,
17.63652992248535
]
] | true
| null | null | null | null | null | 18.811895
| 3.356302
| null |
CO_8761698908344932587584661
|
876169890834493258758466140057616863318919168736803293268043501708561454824927920839588396034817488650475457857027744663619923758178149810339586075874973
|
12896981331389889865527837658751345148678007605151719881946778220881816123339056638504289634161453583006500357675186074456506434849233606732755565197967757
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
4.898301124572754,
0.08284000307321548,
8.094212532043457
],
[
0.050530001521110535,
1.417965054512024,
2.0408709049224854
],
[
2.6529760360717773,
0.20906899869441986,
8.120569229125977
],
[
2.498682975769043,
1.486274003982544,
2.0657079219818115
],
[
3.7471399307250977,
1.990373969078064,
8.100360870361328
],
[
-1.2331700325012207,
3.660799980163574,
2.1289401054382324
],
[
1.2738410234451294,
2.195413112640381,
0.00658900011330843
],
[
1.1940850019454956,
3.5866189002990723,
2.0658888816833496
],
[
2.4589779376983643,
4.331168174743652,
4.0663909912109375
],
[
-0.03686000034213066,
1.338273048400879,
6.113346099853516
],
[
-0.013852999545633793,
4.3206329345703125,
4.099686145782471
],
[
2.552881956100464,
1.4823410511016846,
6.09854793548584
],
[
-1.227921962738037,
2.1350460052490234,
4.040626049041748
],
[
-1.2295680046081543,
3.6013050079345703,
6.081975936889648
],
[
1.2930619716644287,
2.145508050918579,
4.063031196594238
],
[
1.2124249935150146,
3.7017579078674316,
6.156057834625244
],
[
-0.9874290227890015,
3.6646831035614014,
0.23369799554347992
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionB2_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1000522569594147582936242
|
10005225695941475829362424492098890832484747104650079951296995710847942548761801426997960626561163955792484030450714126383676758887976816526612497424202877
| 2025-04-16T18:26:42
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -88.418251
|
[
[
1.3307867050170898,
0.1989755928516388,
2.1993160247802734
],
[
-3.485144853591919,
-0.4015057682991028,
-1.4896646738052368
],
[
1.8411974906921387,
-2.7092721462249756,
0.17312729358673096
],
[
0.12239536643028259,
-1.0865787267684937,
-0.6655198931694031
],
[
-1.7134263515472412,
-0.08063837885856628,
-0.6829456090927124
],
[
0.2859562039375305,
1.3024020195007324,
1.6113829612731934
],
[
0.205489844083786,
-0.3473762273788452,
-0.8478043675422668
],
[
-0.019116129726171494,
0.05492199957370758,
0.45287033915519714
],
[
0.25131505727767944,
-0.33004230260849,
1.3255393505096436
],
[
-0.021684449166059494,
3.1098411083221436,
-0.8581283688545227
],
[
1.407052755355835,
1.9274414777755737,
-0.3709188401699066
],
[
-0.9186877012252808,
-0.3841395378112793,
-0.1521628350019455
],
[
-0.8195835947990417,
1.6238963603973389,
1.0821996927261353
],
[
-1.0676541328430176,
2.1892435550689697,
-0.5245599746704102
],
[
3.5202319622039795,
-1.426091194152832,
-0.4556504189968109
],
[
-0.9193246364593506,
-3.6413445472717285,
-0.7971261739730835
]
] |
[
[
139.49058532714844,
-21.261640548706055,
2.250053882598877
],
[
-21.261640548706055,
113.54265594482422,
2.7940568923950195
],
[
2.250053882598877,
2.7940568923950195,
130.68035888671875
]
] | true
| null | null | null | null | null | 3.839265
| 2.287098
| null |
CO_5816205472081097941192457
|
5816205472081097941192457869569449768273461076218557532561320308324470503698770772446729362478451807886985027487042845345769240387663725555554513763827141
|
3704366277894091266950518015223995727211809799477018614440242973320158345281157776538871413235644401651278008217812234324924495870317804522477847736871620
|
[
[
4.974729061126709,
0,
0
],
[
2.48736310005188,
4.30824089050293,
0
],
[
0,
0,
5.688605785369873
]
] |
[
[
1.8732130527496338,
1.1016420125961304,
1.5709370374679565
],
[
0.43691301345825195,
0.5740320086479187,
0.12789799273014069
],
[
4.684773921966553,
3.9036550521850586,
0.1988220065832138
],
[
5.0420379638671875,
2.2667250633239746,
4.5179829597473145
],
[
3.4624180793762207,
1.5761879682540894,
0.06669700145721436
],
[
6.177367210388184,
4.1737751960754395,
4.344788074493408
],
[
6.518249988555908,
2.7549068927764893,
0.2798199951648712
],
[
3.058228015899658,
3.202920913696289,
4.439085960388184
],
[
0.32531601190567017,
0.5489979982376099,
3.0213170051574707
],
[
4.907348155975342,
1.999140977859497,
1.558832049369812
],
[
4.537069797515869,
3.6134729385375977,
2.95894193649292
],
[
3.121889114379883,
3.2118470668792725,
1.5462110042572021
],
[
1.8923189640045166,
1.0265220403671265,
4.3082990646362305
],
[
3.4679019451141357,
1.5850950479507446,
3.114680051803589
],
[
6.397390842437744,
2.7273550033569336,
2.8997979164123535
],
[
3.7943029403686523,
0.1996539980173111,
1.6155309677124023
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter2_2_mp-1271679_elastic_B222_dist03_5_1800_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4924227866726000676953767
|
49242278667260006769537678311252750990721579313783367716601557823263703131166593296307097212143442110937967648213557947549021629183770536730992827504941
| 2025-04-16T17:19:41
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -218.868149
|
[
[
0.6356037855148315,
-0.09684927761554718,
-0.6404653191566467
],
[
-0.21060295403003693,
0.9631200432777405,
1.0788978338241577
],
[
-1.6235767602920532,
-0.47375190258026123,
0.7784991264343262
],
[
-0.1584802120923996,
-0.5901657938957214,
0.17634887993335724
],
[
0.5182023644447327,
0.11039406061172485,
0.5289981961250305
],
[
0.5198272466659546,
-1.5994635820388794,
-0.9339620471000671
],
[
0.11019986122846603,
-0.9131101369857788,
0.4451689124107361
],
[
-0.11106199771165848,
-0.11033199727535248,
0.4968671500682831
],
[
-1.453445315361023,
-0.19492286443710327,
0.14155404269695282
],
[
-0.2625051736831665,
0.2132045179605484,
0.29017695784568787
],
[
-0.39502713084220886,
-0.31637540459632874,
-1.1671048402786255
],
[
-0.6756559014320374,
-1.86460542678833,
-0.8921419382095337
],
[
0.042192038148641586,
0.7859272956848145,
-0.13410788774490356
],
[
1.2860748767852783,
0.6676651239395142,
-0.8606752753257751
],
[
0.36174044013023376,
0.015956979244947433,
0.8999202847480774
],
[
-1.878050446510315,
0.8193092346191406,
0.10341498255729675
],
[
-0.010296739637851715,
1.2909080982208252,
-1.6111598014831543
],
[
-2.1789538860321045,
0.014118369668722153,
-0.4723144769668579
],
[
0.8895170092582703,
-0.3743288218975067,
1.1101881265640259
],
[
-1.18434739112854,
1.6258918046951294,
-0.06525687873363495
],
[
0.5876381397247314,
1.2590432167053223,
0.5025997757911682
],
[
2.1950573921203613,
0.6105857491493225,
-0.32142332196235657
],
[
-0.3018478453159332,
0.34770408272743225,
0.14812211692333221
],
[
2.6749508380889893,
-0.8782198429107666,
-0.06477706879377365
],
[
-0.6096534132957458,
-0.9059209823608398,
-0.017703130841255188
],
[
1.1973154544830322,
-0.8755766749382019,
-0.917225182056427
],
[
1.9580090045928955,
-0.49787554144859314,
0.9605264067649841
],
[
-0.5624037384986877,
0.2960497736930847,
0.9034472107887268
],
[
0.4148630201816559,
0.7654402852058411,
-0.720762312412262
],
[
-1.371933102607727,
0.35155239701271057,
0.293336421251297
],
[
-0.6256653070449829,
0.18554556369781494,
-0.2691684365272522
],
[
0.2223890721797943,
-0.6305373907089233,
0.22944432497024536
]
] |
[
[
7.678796768188477,
-1.206697940826416,
3.651637077331543
],
[
-1.206697940826416,
19.047101974487305,
3.1976490020751953
],
[
3.651637077331543,
3.1976490020751953,
24.061386108398438
]
] | true
| null | null | null | null | null | 2.816173
| 1.405512
| null |
CO_3311040856109027458098948
|
3311040856109027458098948073329538880681005988323799611072457736769731475372923227789247891767956944365630000859056287195168372612708862944265622052713907
|
11277031922513730727766886549077832217380915623208201308886749635099877455286390007166177065632787057894031711756634108859585346849897723465039847799311833
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
-4.851562976837158,
0,
16.171876907348633
]
] |
[
[
-0.13019700348377228,
0.21652300655841827,
4.1422271728515625
],
[
0.2287839949131012,
-0.024810999631881714,
11.929892539978027
],
[
1.2852380275726318,
2.3846230506896973,
4.04279899597168
],
[
-1.0049949884414673,
-2.0547890663146973,
12.04123592376709
],
[
1.0892529487609863,
-1.9646179676055908,
4.051094055175781
],
[
-1.0089999437332153,
2.417515993118286,
12.146201133728027
],
[
2.3456621170043945,
0.2908810079097748,
3.987765073776245
],
[
-2.2017369270324707,
0.18172700703144073,
12.087503433227539
],
[
1.6945799589157104,
-0.805670976638794,
6.030792236328125
],
[
-3.3914530277252197,
-0.7382320165634155,
14.061922073364258
],
[
0.22440899908542633,
-2.8851070404052734,
6.164553165435791
],
[
-2.3499178886413574,
1.5253499746322632,
14.212186813354492
],
[
0.24448800086975098,
1.2922179698944092,
6.1274237632751465
],
[
-0.15096600353717804,
1.1142569780349731,
14.056398391723633
],
[
-1.0346100330352783,
-0.7581689953804016,
6.055394172668457
],
[
-0.9146819710731506,
-0.9515560269355774,
14.05025863647461
],
[
4.328314781188965,
-0.38388100266456604,
0.14609499275684357
],
[
0.23583300411701202,
-0.06216999888420105,
8.093931198120117
],
[
-1.9839860200881958,
-2.282102108001709,
15.897422790527344
],
[
-1.067607045173645,
-2.3003320693969727,
8.091766357421875
],
[
2.8805580139160156,
1.6174789667129517,
0.17068900167942047
],
[
-1.2656069993972778,
1.9825960397720337,
8.055784225463867
],
[
1.7153149843215942,
-0.3578979969024658,
0.10633300244808197
],
[
2.3753280639648438,
-0.023713000118732452,
8.151908874511719
],
[
1.1876599788665771,
0.9870629906654358,
1.9915729761123657
],
[
1.3494809865951538,
0.9020370244979858,
10.201931953430176
],
[
2.157771110534668,
3.052725076675415,
2.0463550090789795
],
[
0.4012410044670105,
-1.3868900537490845,
9.979527473449707
],
[
2.228710889816284,
-1.4174269437789917,
2.1732730865478516
],
[
-2.0189340114593506,
-1.2761670351028442,
10.042790412902832
],
[
3.7010879516601562,
0.8216819763183594,
2.175679922103882
],
[
-1.0363709926605225,
0.8868579864501953,
10.06543254852295
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_11_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4921177574488118517202815
|
4921177574488118517202815228869868535661525384340603856232161106634344475940204230744444697888130288720402695405174952040307460416320072231759388815149709
| 2025-04-16T18:08:08
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -127.821655
|
[
[
-5.0721821784973145,
0.1502508819103241,
0.014438340440392494
],
[
1.723647117614746,
-0.9210033416748047,
0.08966521918773651
],
[
-2.245826482772827,
0.12870179116725922,
-0.3073360025882721
],
[
-1.4284006357192993,
0.7585856914520264,
-0.13107146322727203
],
[
2.3644473552703857,
-0.43507084250450134,
0.01614297926425934
],
[
1.4976428747177124,
1.0118440389633179,
-0.11293020844459534
],
[
5.260857105255127,
0.016204990446567535,
-0.10095153003931046
],
[
-1.3865606784820557,
-0.9382211565971375,
0.2791884243488312
],
[
-5.566674709320068,
-0.47120463848114014,
-0.341108500957489
],
[
-2.878523111343384,
-1.2057174444198608,
0.11829105019569397
],
[
-2.7322487831115723,
-0.859198808670044,
-0.09922370314598083
],
[
-0.7763386964797974,
-0.7780563235282898,
0.333638995885849
],
[
2.655395030975342,
-1.3659188747406006,
-0.3176597058773041
],
[
0.5430237054824829,
-0.9411303400993347,
0.2696162760257721
],
[
5.353503227233887,
-0.5569003224372864,
0.1572580188512802
],
[
2.73801851272583,
-0.42012372612953186,
0.28987976908683777
],
[
-2.587254524230957,
-0.09756709635257721,
-0.46194741129875183
],
[
-0.5555171370506287,
-0.2681577801704407,
0.722859263420105
],
[
-0.028498699888586998,
0.43457624316215515,
-0.041927680373191833
],
[
2.932816743850708,
-0.4693107008934021,
0.807048499584198
],
[
0.20430752635002136,
0.1129101887345314,
-0.6493709087371826
],
[
-2.927363872528076,
0.43562051653862,
-0.38899388909339905
],
[
2.7452030181884766,
-0.5004607439041138,
-0.4380808174610138
],
[
0.8329886794090271,
0.6233959197998047,
-0.21304544806480408
],
[
-5.898102283477783,
1.1722761392593384,
0.5080398321151733
],
[
-3.124405860900879,
0.5570783615112305,
-0.5947486758232117
],
[
1.6450152397155762,
1.0641076564788818,
0.0008090700139291584
],
[
2.4683053493499756,
0.6291589736938477,
-0.15671232342720032
],
[
-1.822906494140625,
0.4909932315349579,
0.29950129985809326
],
[
-2.511056900024414,
0.8170667290687561,
0.14425058662891388
],
[
5.756866931915283,
0.682973325252533,
0.5095938444137573
],
[
2.8187263011932373,
1.1420905590057373,
-0.20593532919883728
]
] |
[
[
627.4413452148438,
-0.9226089715957642,
0.7679250240325928
],
[
-0.9226089715957642,
201.2796173095703,
-0.7792090177536011
],
[
0.7679240107536316,
-0.7792090177536011,
145.98756408691406
]
] | true
| null | null | null | null | null | 6.034894
| 2.780667
| null |
CO_1148323695251957723164056
|
11483236952519577231640564761068233490499249967959077770751769002666491666313059041333416267598631932570251266821484750394744979726724535283647416695549790
|
9450872804671251654029398101022248603652768639879430080079446680484057376267108056715128024981474266830868679350573404119629949561812424916156234922001266
|
[
[
1.7459429502487183,
-4.320087909698486,
0
],
[
1.7459429502487183,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
0.40791699290275574,
0.009746000170707703,
4.038683891296387
],
[
0.3568820059299469,
0.014953999780118465,
12.11931324005127
],
[
1.280500054359436,
2.1842410564422607,
4.042121887207031
],
[
1.293647050857544,
2.125849962234497,
12.127934455871582
],
[
1.2473349571228027,
-2.1544909477233887,
4.0625810623168945
],
[
1.2734240293502808,
-2.151686906814575,
12.130168914794922
],
[
2.074218988418579,
0.016990000382065773,
4.040921211242676
],
[
2.1206939220428467,
0.03165699914097786,
12.129629135131836
],
[
1.6735930442810059,
-0.9220709800720215,
6.0503830909729
],
[
1.6322929859161377,
-0.9931010007858276,
14.14104175567627
],
[
2.4962759017944336,
1.2270710468292236,
6.086489200592041
],
[
2.4931390285491943,
1.2452960014343262,
14.14000129699707
],
[
0.7137500047683716,
1.2976089715957642,
6.059895992279053
],
[
0.7512649893760681,
1.280769944190979,
14.149276733398438
],
[
1.5997400283813477,
3.4224259853363037,
6.069828033447266
],
[
1.5899510383605957,
3.519292116165161,
14.138714790344238
],
[
0.38593700528144836,
0.010085999965667725,
16.15988540649414
],
[
0.35457101464271545,
-0.06371799856424332,
8.125421524047852
],
[
1.2360310554504395,
2.1125590801239014,
0.03724899888038635
],
[
1.252634048461914,
2.0756430625915527,
8.134683609008789
],
[
1.2332669496536255,
-2.1483869552612305,
16.16225814819336
],
[
1.3044029474258423,
-2.090817928314209,
8.036001205444336
],
[
2.0913100242614746,
-0.028185000643134117,
0.032356999814510345
],
[
2.09735107421875,
0.03712200000882149,
8.029522895812988
],
[
1.6533969640731812,
0.9485899806022644,
1.9968620538711548
],
[
1.6660890579223633,
0.9164450168609619,
10.091216087341309
],
[
0.727046012878418,
-1.2952829599380493,
2.0204761028289795
],
[
0.709086000919342,
-1.2957429885864258,
10.099838256835938
],
[
2.490447998046875,
-1.2200700044631958,
2.025299072265625
],
[
2.4871809482574463,
-1.2124049663543701,
10.12051773071289
],
[
1.5737550258636475,
-3.4696059226989746,
2.0104479789733887
],
[
1.6262110471725464,
-3.4307808876037598,
10.140998840332031
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_1_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4925198551603451771683891
|
4925198551603451771683891950140677452563528695938863833818158272836644281181116608482681674845804261757200587475000259628890325132488808470736947518374479
| 2025-04-16T16:05:52
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -217.158432
|
[
[
-0.12481226772069931,
-0.07406438142061234,
0.40887221693992615
],
[
0.29664796590805054,
0.4211481809616089,
-0.099028080701828
],
[
-0.20298147201538086,
-1.0800546407699585,
0.023459039628505707
],
[
0.25604769587516785,
-1.1188676357269287,
0.835406482219696
],
[
-0.1783227175474167,
1.5998756885528564,
-0.6161586046218872
],
[
-0.19884228706359863,
-0.12040405720472336,
0.27427464723587036
],
[
0.006662779953330755,
-1.0480599403381348,
0.2891119718551636
],
[
-0.0986635610461235,
-0.680728018283844,
0.5659717321395874
],
[
-0.18002276122570038,
0.7921797633171082,
-0.4100379943847656
],
[
-0.05252387002110481,
1.7773998975753784,
-0.7471608519554138
],
[
-0.11826769262552261,
-0.11171770095825195,
0.19260630011558533
],
[
0.48925846815109253,
-0.1973067671060562,
-0.00819167960435152
],
[
-0.522101640701294,
1.2906769514083862,
-1.004414677619934
],
[
-0.19315128028392792,
0.6076169013977051,
-0.04911353066563606
],
[
0.24459382891654968,
0.07248211652040482,
0.008282230235636234
],
[
-0.07957912236452103,
-1.3761496543884277,
0.44856393337249756
],
[
0.08315177261829376,
1.0960361957550049,
-0.4903731346130371
],
[
0.4189988374710083,
1.4699069261550903,
-0.9404927492141724
],
[
0.10723885148763657,
-0.823340654373169,
0.1377284675836563
],
[
-0.15888337790966034,
-0.7533014416694641,
0.22349204123020172
],
[
0.2880282402038574,
0.09261117875576019,
0.11770603805780411
],
[
-0.32948166131973267,
-0.06281965225934982,
0.06300804018974304
],
[
-0.1150975227355957,
-0.9934287071228027,
0.7791442275047302
],
[
-0.22268113493919373,
-1.2875359058380127,
0.6101924180984497
],
[
0.2439931184053421,
0.8893564343452454,
-0.15918758511543274
],
[
0.06083386018872261,
0.1493813544511795,
-0.11630415916442871
],
[
0.23230721056461334,
-0.7839130163192749,
0.37023183703422546
],
[
-0.00877477042376995,
-1.7675336599349976,
0.6887894868850708
],
[
0.09466834366321564,
1.1766867637634277,
-0.6573864817619324
],
[
0.274191290140152,
1.2942688465118408,
-0.44080469012260437
],
[
-0.007123860064893961,
-0.4418638050556183,
0.09007249027490616
],
[
-0.3061563968658447,
-0.009234989993274212,
-0.3887415826320648
]
] |
[
[
9.702454566955566,
0.7586820125579834,
0.046921998262405396
],
[
0.7586820125579834,
38.75592803955078,
-28.444961547851562
],
[
0.046921998262405396,
-28.444961547851562,
15.22929573059082
]
] | true
| null | null | null | null | null | 1.928771
| 0.964257
| null |
CO_1283299564224871135798326
|
128329956422487113579832679870260475587063192513792258255655725823905554435584011840509740206633638456187843347839697897933187217455637268404672058786145
|
10573576243168288248322882363728179109698146712258623787737192936861435662911122333992738252114230959869439191853591788411898040745377692249994701019383578
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.02823299914598465,
0.15394599735736847,
6.914024829864502
],
[
7.009014129638672,
0.12676000595092773,
3.395840883255005
],
[
0.022856000810861588,
3.545973062515259,
0.0521249994635582
],
[
7.017769813537598,
3.5775389671325684,
3.5065300464630127
],
[
3.5251080989837646,
0.08314500004053116,
6.951542854309082
],
[
3.530097007751465,
0.15424300730228424,
3.411086082458496
],
[
3.5137879848480225,
3.577873945236206,
0.027379000559449196
],
[
3.5442090034484863,
3.536355972290039,
3.5274319648742676
],
[
0.024751000106334686,
1.7395659685134888,
1.7381750345230103
],
[
0.008441999554634094,
1.656574010848999,
5.264616012573242
],
[
0.021825000643730164,
5.119475841522217,
1.8364390134811401
],
[
6.973139762878418,
5.146913051605225,
5.42961311340332
],
[
3.5588440895080566,
1.6953250169754028,
1.7803289890289307
],
[
3.5360190868377686,
1.7505910396575928,
5.242256164550781
],
[
3.478843927383423,
5.122922897338867,
1.883309006690979
],
[
3.5382139682769775,
5.1454691886901855,
5.359408855438232
],
[
1.7540429830551147,
0.1174129992723465,
1.705731987953186
],
[
1.752092957496643,
0.12704800069332123,
5.191327095031738
],
[
1.759016990661621,
3.544011116027832,
1.807284951210022
],
[
1.7558200359344482,
3.562290906906128,
5.296172142028809
],
[
5.28406286239624,
0.1594880074262619,
1.6183680295944214
],
[
5.292500019073486,
0.1533070057630539,
5.167809009552002
],
[
5.2832159996032715,
3.56093692779541,
1.7384610176086426
],
[
5.301130771636963,
3.5627219676971436,
5.306184768676758
],
[
1.7698520421981812,
1.7146530151367188,
-0.0267379991710186
],
[
1.744238018989563,
1.805006980895996,
3.4996819496154785
],
[
1.7433170080184937,
5.137833118438721,
0.08233699947595596
],
[
1.7427990436553955,
5.204155921936035,
3.6200060844421387
],
[
5.2639970779418945,
1.7121950387954712,
-0.014825000427663326
],
[
5.271428108215332,
1.7027029991149902,
3.4921839237213135
],
[
5.267351150512695,
5.170691967010498,
0.1270660012960434
],
[
5.3155388832092285,
5.138116836547852,
3.658297061920166
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_9_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4934206787029917770668359
|
4934206787029917770668359979183173904139299101422938650142839873541062701537764820025229204817886739597524695839351974446269649183406286405954441951939330
| 2025-04-16T17:12:24
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -42.347149
|
[
[
-0.25381195545196533,
0.07341800630092621,
-0.493698388338089
],
[
0.18389378488063812,
-0.3898322582244873,
0.2980118691921234
],
[
-0.713898777961731,
-0.3567184805870056,
0.28411462903022766
],
[
-0.030552640557289124,
0.9650288224220276,
0.288077712059021
],
[
0.4478035271167755,
0.003045510035008192,
-0.3981303572654724
],
[
0.3244890868663788,
0.03156613931059837,
-0.021946869790554047
],
[
-0.07418757677078247,
0.035705581307411194,
-0.4283588230609894
],
[
0.11682254076004028,
-0.36235353350639343,
0.47145289182662964
]
] |
[
[
-18.37434196472168,
0.2703079879283905,
-1.6392990350723267
],
[
0.2703079879283905,
-19.53795051574707,
-0.7202699780464172
],
[
-1.6392990350723267,
-0.7202699780464172,
-17.966854095458984
]
] | true
| null | null | null | null | null | 1.007573
| 0.613352
| null |
CO_1290419714996294103023794
|
12904197149962941030237940265099633366012557183319697807223352526664837334608787306440987076101488738599704444310396375275707920469149119926195379325670800
|
12752510518535380870972828079419247991603557404812962892745969438681814024746540531161330952892994889403885007691405964804522533235289565814746421550746410
|
[
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.538665771484375,
7.363484859466553,
4.962434768676758
],
[
1.2822439670562744,
5.3056840896606445,
3.219871997833252
],
[
5.0485920906066895,
5.751314163208008,
0.6703870296478271
],
[
5.541529178619385,
5.018946170806885,
3.2272889614105225
],
[
2.817146062850952,
5.279080867767334,
5.363217830657959
],
[
3.298213005065918,
6.210010051727295,
2.3697500228881836
],
[
3.55798602104187,
2.929429054260254,
5.582184791564941
],
[
1.8156239986419678,
2.0240509510040283,
3.504862070083618
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_6_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4936388726829406334962140
|
4936388726829406334962140112012378537717190233273348902890657052293749035923089063042988449106073397820413087607508497399420372139821181935985367410427037
| 2025-04-16T21:09:01
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -100.46022
|
[
[
-0.46950310468673706,
-0.22926485538482666,
1.037958025932312
],
[
-1.6112746000289917,
-0.09444557130336761,
0.5374234914779663
],
[
1.5510412454605103,
-0.3382278084754944,
-3.034759998321533
],
[
1.0134602785110474,
0.5991656184196472,
-1.724409818649292
],
[
-0.06892094016075134,
0.6124064326286316,
0.37411245703697205
],
[
-0.8045089840888977,
-0.25830745697021484,
-0.3637809157371521
],
[
-2.21528959274292,
-1.433468222618103,
-0.9339849352836609
],
[
1.9989945888519287,
-0.18451693654060364,
0.11630173027515411
],
[
1.4318944215774536,
-0.11024393141269684,
1.6893349885940552
],
[
-0.2713870108127594,
0.9302077293395996,
1.1520274877548218
],
[
0.906281590461731,
0.4984388053417206,
-0.7430453300476074
],
[
-0.9601206183433533,
-1.6822247505187988,
0.7253120541572571
],
[
-1.2541372776031494,
-0.7031987905502319,
1.1790587902069092
],
[
2.195213794708252,
1.479179859161377,
-0.13943612575531006
],
[
-1.441422462463379,
0.9141039848327637,
0.12788452208042145
]
] |
[
[
17.497970581054688,
0.2972869873046875,
1.6501059532165527
],
[
0.2972869873046875,
-3.436203956604004,
0.9730679988861084
],
[
1.6501059532165527,
0.9730679988861084,
11.670726776123047
]
] | true
| null | null | null | null | null | 3.424893
| 1.874209
| null |
CO_1455100524284028723274865
|
1455100524284028723274865666205224288022758531278469541388780420806167044486968500739042419197387348865975780020141896203455539366116127953529701716649334
|
942808688027021330874795553650052038194533404631004868094692043263600798554835201452140700105716610706604089072311988505434780553577055906432355824757218
|
[
[
4.936343193054199,
0,
0
],
[
-2.4681708812713623,
4.274999141693115,
0
],
[
0,
0,
8.063872337341309
]
] |
[
[
3.213686943054199,
1.392691969871521,
5.156022071838379
],
[
0.7081769704818726,
1.4976630210876465,
1.3089200258255005
],
[
1.7580540180206299,
3.2298779487609863,
5.1820549964904785
],
[
2.813697099685669,
1.5469579696655273,
1.636976957321167
],
[
0.7043880224227905,
1.0587619543075562,
5.154347896575928
],
[
-0.6355670094490051,
3.576646089553833,
1.0267330408096313
],
[
-0.38868099451065063,
3.5359420776367188,
5.045310020446777
],
[
1.6205780506134033,
3.794193983078003,
0.9941070079803467
],
[
-1.9263279438018799,
3.6062018871307373,
6.896871089935303
],
[
-1.8891240358352661,
3.5155370235443115,
2.9378819465637207
],
[
-0.7049099802970886,
1.4432179927825928,
7.55147123336792
],
[
0.6677049994468689,
4.073332786560059,
3.0555129051208496
],
[
0.7045680284500122,
3.5538899898529053,
7.012434005737305
],
[
-0.5885639786720276,
1.5896519422531128,
3.2822508811950684
],
[
2.001763105392456,
1.2124749422073364,
7.303933143615723
]
] |
[
true,
true,
true
] |
Co15
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter2_2_mp-1271679_vacancies_Vac_0_1800_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4909037118257380144670195
|
4909037118257380144670195391091752628463230752933456483865784244905231965614948932947488604419027876495282394247467089545347271739549489234456511148247983
| 2025-04-17T18:48:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -108.21843
|
[
[
0.02802738919854164,
-0.03302837163209915,
-0.5056783556938171
],
[
-0.13697394728660583,
-9.07522201538086,
0.07507117837667465
],
[
0.0761827826499939,
0.0899263322353363,
-0.4413405656814575
],
[
0.03752395138144493,
-0.028205279260873795,
-0.023042790591716766
],
[
-0.1328432708978653,
-0.02047679014503956,
-0.38487908244132996
],
[
-8.028966903686523,
4.333798408508301,
0.004307239782065153
],
[
0.1096305176615715,
-0.04962357133626938,
-0.4022413492202759
],
[
7.809869289398193,
4.4338178634643555,
0.30217787623405457
],
[
0.061517100781202316,
-0.01674083061516285,
0.44829216599464417
],
[
0.07350900024175644,
0.5729177594184875,
-0.08879339694976807
],
[
-0.005753569770604372,
0.21292175352573395,
0.4643881916999817
],
[
-0.06440602988004684,
-0.0331721194088459,
0.027584580704569817
],
[
-0.1793583333492279,
-0.051000069826841354,
0.5108767747879028
],
[
0.2858858108520508,
-0.1816537082195282,
-0.05276552960276604
],
[
0.109871506690979,
-0.0682920292019844,
0.5172916650772095
],
[
-0.3060067296028137,
-0.31771716475486755,
-0.1308293640613556
],
[
0.26235276460647583,
0.23180978000164032,
-0.3190388083457947
]
] |
[
[
43.04079055786133,
0.654325008392334,
-0.010518000461161137
],
[
0.654325008392334,
41.5052604675293,
-0.13426299393177032
],
[
-0.010518000461161137,
-0.13426299393177032,
13.578898429870605
]
] | true
| null | null | null | null | null | 9.123932
| 1.941747
| null |
CO_9039086518920127610557119
|
9039086518920127610557119976915982552014286855564405364836738084177695550635725163698105685840039599590357685881355823679161764228249427284992733866814300
|
7886496893687800580067537648487956811260275803214583051699521058614210712948101121980186243931507204495563953088389459528041053545194974056449034662866518
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.00019500000053085387,
0.007220999803394079,
7.934851169586182
],
[
0.008887999691069126,
1.8418960571289062,
2.045861005783081
],
[
2.496943950653076,
0.02109299972653389,
8.124344825744629
],
[
2.5081429481506348,
1.4552099704742432,
2.041166067123413
],
[
3.7585930824279785,
2.1654911041259766,
8.117789268493652
],
[
-0.8993759751319885,
3.425915002822876,
2.0384271144866943
],
[
1.2626680135726929,
2.1767261028289795,
8.118146896362305
],
[
0.9028149843215942,
3.41823410987854,
2.0569770336151123
],
[
2.4981489181518555,
4.337647914886475,
4.244204044342041
],
[
-0.0019229999743402004,
1.4434330463409424,
6.1031999588012695
],
[
2.5030720233917236,
0.0037269999738782644,
4.098496913909912
],
[
2.512523889541626,
1.4564399719238281,
6.104374885559082
],
[
3.760068893432617,
2.160749912261963,
4.086063861846924
],
[
-1.239029049873352,
3.6089859008789062,
6.103231906890869
],
[
1.2677329778671265,
2.161923885345459,
4.095351219177246
],
[
1.234352946281433,
3.6233630180358887,
6.113832950592041
],
[
2.4971818923950195,
4.326290130615234,
1.9983819723129272
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interTdB_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005743158216622665575944
|
10057431582166226655759447916164902196194636795064670986922637285164832734341430733678611114983276753980377540164350896176911112101412735446745251392652272
| 2025-04-17T17:45:49
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -102.745064
|
[
[
0.09851198643445969,
0.6475109457969666,
-0.45511394739151
],
[
0.5166828036308289,
0.4634036719799042,
0.009079360403120518
],
[
-0.37296169996261597,
-0.1094895675778389,
0.40477949380874634
],
[
-0.4990234971046448,
-0.6876341700553894,
0.6134788990020752
],
[
0.14931818842887878,
-1.5815929174423218,
-0.10857661813497543
],
[
-0.2541130781173706,
0.6055147647857666,
-0.36426302790641785
],
[
0.18221920728683472,
0.317538857460022,
0.3584004342556
],
[
-0.7913356423377991,
0.5000406503677368,
-1.07045578956604
],
[
-0.17368048429489136,
0.011082470417022705,
0.7496644854545593
],
[
-0.7222313284873962,
0.061835940927267075,
-0.20323136448860168
],
[
0.2624947130680084,
0.06956075131893158,
0.36914223432540894
],
[
1.071892261505127,
0.2683691382408142,
0.3678887188434601
],
[
-0.2698044776916504,
-0.1010565534234047,
-0.3462625741958618
],
[
0.6621019244194031,
-0.5465567708015442,
-0.10272760689258575
],
[
0.14006881415843964,
0.08180852234363556,
-0.22227917611598969
]
] |
[
[
-6.925608158111572,
-1.2424659729003906,
0.6580880284309387
],
[
-1.2424659729003906,
-5.090668201446533,
0.9143379926681519
],
[
0.6580880284309387,
0.9143379926681519,
-1.650156021118164
]
] | true
| null | null | null | null | null | 1.592332
| 0.807602
| null |
CO_4096308200866067748209406
|
4096308200866067748209406203210232828859715348857324137080700587686653620856957006250016164435768729086221115761157198727040219915689740330820616351976493
|
2456025694641165688263240026892896384189183506229107139479197058748275598872002530332569605018928333176131302613780628055575308158854294242469828262253838
|
[
[
2.500783920288086,
-4.331484794616699,
0
],
[
2.500783920288086,
4.331484794616699,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.1639139652252197,
-0.6883519887924194,
7.146644115447998
],
[
2.543255090713501,
1.212054967880249,
3.120702028274536
],
[
2.4663939476013184,
1.4219820499420166,
7.056903839111328
],
[
2.5528531074523926,
-2.367453098297119,
2.9939661026000977
],
[
2.488755941390991,
-2.664729118347168,
7.08026123046875
],
[
4.428938865661621,
-0.5675650238990784,
3.1095809936523438
],
[
3.779818058013916,
-0.6800510287284851,
7.073617935180664
],
[
1.2217170000076294,
0.5382530093193054,
1.405616044998169
],
[
1.176859974861145,
0.6904299855232239,
4.875373840332031
],
[
2.543834924697876,
2.800658941268921,
1.0830739736557007
],
[
2.529400110244751,
2.8357410430908203,
5.0856781005859375
],
[
2.4375510215759277,
-1.4145090579986572,
0.9515209794044495
],
[
2.5707170963287354,
-1.2712090015411377,
5.101189136505127
],
[
3.689950942993164,
0.7614799737930298,
1.0416680574417114
],
[
3.7954459190368652,
0.7966539859771729,
5.128075122833252
]
] |
[
true,
true,
true
] |
Co15
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_vacancies_Vac_0_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005666197966045362302821
|
10056661979660453623028217541593734071765276491480146036025618287126474427614827824268363437564830338693315511430838859954791149684389908700306749593024506
| 2025-04-16T16:08:30
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -217.363541
|
[
[
1.8755918741226196,
-0.22412288188934326,
-1.290895938873291
],
[
-1.7772151231765747,
2.4718475341796875,
0.7908961176872253
],
[
-0.45057448744773865,
-0.013070809654891491,
-0.28413820266723633
],
[
0.17730139195919037,
0.16292192041873932,
0.14981284737586975
],
[
0.20284536480903625,
0.3002639710903168,
-0.17815014719963074
],
[
0.9740635752677917,
-4.351666450500488,
-0.06915753334760666
],
[
-0.40416377782821655,
-0.15534746646881104,
-0.2102976143360138
],
[
0.7599678635597229,
0.12706738710403442,
-0.8191698789596558
],
[
-0.5671218633651733,
-0.5828608274459839,
-0.014872600324451923
],
[
-0.9237036108970642,
-1.7449346780776978,
-0.1258750557899475
],
[
0.18488222360610962,
-0.3611939549446106,
-0.8196191191673279
],
[
-0.973302960395813,
0.9287204146385193,
1.1982448101043701
],
[
-0.5350757837295532,
0.4639030396938324,
1.1597141027450562
],
[
1.5008103847503662,
0.6932665109634399,
-1.0165802240371704
],
[
-0.7862597107887268,
-0.33757907152175903,
1.4983787536621094
],
[
-0.7787796854972839,
0.1873808205127716,
0.46171799302101135
],
[
0.9713104963302612,
-1.1026405096054077,
-1.1469080448150635
],
[
-2.4946043491363525,
2.330369710922241,
-1.181411862373352
],
[
1.4661517143249512,
-0.07362794876098633,
0.17481516301631927
],
[
-2.3591222763061523,
1.8302148580551147,
-1.8724099397659302
],
[
-1.008449912071228,
1.9999982118606567,
-1.4181276559829712
],
[
3.910627841949463,
-1.1649963855743408,
-0.9080919027328491
],
[
-0.360476016998291,
0.5407044887542725,
0.40301185846328735
],
[
3.066307544708252,
-2.0932090282440186,
-1.9090522527694702
],
[
-0.14259971678256989,
-0.7972420454025269,
0.17466865479946136
],
[
0.32201889157295227,
-0.9701367020606995,
3.222905397415161
],
[
1.5351394414901733,
0.1112164631485939,
0.17625197768211365
],
[
-1.2319056987762451,
-0.304097056388855,
2.974515676498413
],
[
0.10156124830245972,
1.5682435035705566,
0.7403943538665771
],
[
-0.8827862739562988,
1.0456550121307373,
-0.13099035620689392
],
[
-1.3056131601333618,
-0.4871063232421875,
0.6950909495353699
],
[
-0.06677013635635376,
0.0016626500291749835,
-0.4252450466156006
]
] |
[
[
12.105995178222656,
-3.8180038928985596,
0.6296709775924683
],
[
-3.8180038928985596,
25.9947566986084,
4.101978778839111
],
[
0.6296709775924683,
4.101978778839111,
29.358474731445312
]
] | true
| null | null | null | null | null | 4.459886
| 1.891224
| null |
CO_1699431197877113635409218
|
1699431197877113635409218543735331357114318273417491932599390748502041486262897106313445762267574324575467957318862389852961269918748884198213007305695929
|
6069171923641442223517559650860733781562907761477163289573750895057727958817637869754218088515157875650984419404331949090099832702195175686937210880763055
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
-4.851562976837158,
0,
16.171876907348633
]
] |
[
[
-0.2929829955101013,
0.2000350058078766,
4.176630020141602
],
[
0.3171910047531128,
-0.052685000002384186,
11.900333404541016
],
[
1.168375015258789,
2.2601990699768066,
4.090371131896973
],
[
-1.0632729530334473,
-2.2562739849090576,
12.013992309570312
],
[
1.0950700044631958,
-1.9727089405059814,
4.143689155578613
],
[
-1.0264819860458374,
2.60294508934021,
12.092794418334961
],
[
2.384805917739868,
0.12686100602149963,
4.017317771911621
],
[
-2.1318469047546387,
0.08319900184869766,
12.14594554901123
],
[
1.6525919437408447,
-0.7003080248832703,
6.123942852020264
],
[
-3.4691660404205322,
-0.5281059741973877,
14.08464241027832
],
[
0.1818380057811737,
-2.8658061027526855,
6.140851020812988
],
[
-2.3192529678344727,
1.3366719484329224,
14.00267505645752
],
[
0.28604501485824585,
1.3878710269927979,
6.024133205413818
],
[
-0.20442700386047363,
1.1496880054473877,
14.1785306930542
],
[
-0.9342920184135437,
-0.7243130207061768,
6.027268886566162
],
[
-0.9560570120811462,
-1.029028058052063,
14.013400077819824
],
[
4.07462215423584,
-0.18182100355625153,
0.1743050068616867
],
[
0.3075369894504547,
-0.16995500028133392,
8.029669761657715
],
[
-1.9660309553146362,
-2.3195509910583496,
16.04819679260254
],
[
-0.9965090155601501,
-2.2239460945129395,
8.148963928222656
],
[
2.972943067550659,
1.7241699695587158,
0.2785409986972809
],
[
1.2016069889068604,
-2.23006010055542,
8.036735534667969
],
[
1.6407170295715332,
-0.30272701382637024,
0.06102399900555611
],
[
-0.0008859999943524599,
-4.238962173461914,
8.273968696594238
],
[
1.2064919471740723,
0.9038940072059631,
2.026515007019043
],
[
1.3744499683380127,
0.8797420263290405,
9.910407066345215
],
[
2.17309308052063,
3.0183639526367188,
2.1075210571289062
],
[
0.4656369984149933,
-1.3433289527893066,
9.856681823730469
],
[
2.289418935775757,
-1.4709709882736206,
1.9894939661026
],
[
-2.0849170684814453,
-1.4047620296478271,
10.122374534606934
],
[
3.785460948944092,
0.8916659951210022,
2.1918420791625977
],
[
-1.0181200504302979,
0.809831976890564,
10.145380020141602
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_11_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005652660221402966396265
|
10056526602214029663962656292238820836199149075163709085014178791734636750292464775754425702517508690740319518165196658221469933544604158093758409415133334
| 2025-04-16T21:37:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -40.136799
|
[
[
0.09030935168266296,
-1.7557348012924194,
-0.6436659693717957
],
[
0.397070974111557,
-1.5771715641021729,
0.2503349781036377
],
[
0.07521338015794754,
1.6564435958862305,
0.4426552653312683
],
[
-0.10311519354581833,
1.6463887691497803,
0.019962260499596596
],
[
-0.06389545649290085,
-1.0688278675079346,
0.01891862042248249
],
[
0.07721547037363052,
0.2736721634864807,
-0.05932309105992317
],
[
-0.15987637639045715,
1.1059545278549194,
-0.2458023875951767
],
[
-0.31348270177841187,
-0.2813533842563629,
0.21724948287010193
]
] |
[
[
-18.83247947692871,
-0.9745450019836426,
-0.2300020009279251
],
[
-0.9745450019836426,
7.315028190612793,
0.8208479881286621
],
[
-0.2300020009279251,
0.8208479881286621,
-22.54189682006836
]
] | true
| null | null | null | null | null | 1.872182
| 1.232897
| null |
CO_1030790899877613339802718
|
10307908998776133398027188944784908916196980556821052553023132822706566626694620229881333411753719630599230617077557470293510687276191372065442588518105608
|
9716079098090239908728565810530043552976731862953392212196836830185194008918785656477589996960530586040434774188520181431817066420172502201785706300161455
|
[
[
5.78000020980835,
0,
0
],
[
0,
7.513999938964844,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.707621097564697,
0.5503489971160889,
5.587987899780273
],
[
0.2272229939699173,
0.45245999097824097,
2.97052001953125
],
[
5.447360992431641,
2.4739840030670166,
0.11567900329828262
],
[
0.04723300039768219,
2.4089460372924805,
2.9575788974761963
],
[
2.9446699619293213,
0.41981199383735657,
5.7396697998046875
],
[
3.0370399951934814,
0.40435099601745605,
2.7949440479278564
],
[
3.1675050258636475,
2.4082589149475098,
5.715226173400879
],
[
2.541347026824951,
2.4418389797210693,
3.018393039703369
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_2_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3248/MD_6642807180879329290153248.json
| null |
{"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1004308329794742970175016
|
10043083297947429701750169167913117662745236896614123588540812808102899866177989803851225947642109445657589715454673650437382543406002533865600682496816533
| 2025-04-16T15:43:17
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -111.941544
|
[
[
-0.3015546202659607,
0.18052193522453308,
0.07865101844072342
],
[
-0.22861546277999878,
0.15805064141750336,
-0.04754332825541496
],
[
0.32175159454345703,
0.17473207414150238,
-0.5487247705459595
],
[
0.38034647703170776,
0.12395253032445908,
-0.24147604405879974
],
[
0.6911658048629761,
-0.4187597632408142,
0.13348953425884247
],
[
-0.04673155024647713,
0.5084877014160156,
-0.22465482354164124
],
[
-0.08168085664510727,
-1.2865893840789795,
-0.06812925636768341
],
[
-0.9610844850540161,
-0.39923471212387085,
0.3680436909198761
],
[
-0.019933359697461128,
-0.11091957241296768,
0.16771972179412842
],
[
-0.043960798531770706,
-0.12857478857040405,
0.2441474199295044
],
[
-0.023902710527181625,
0.6397057771682739,
0.06930574029684067
],
[
0.08223229646682739,
-0.5462112426757812,
-0.5789610147476196
],
[
-0.10267561674118042,
0.33260267972946167,
-0.2053401917219162
],
[
0.27041783928871155,
0.37031427025794983,
0.4563280940055847
],
[
0.5547986030578613,
0.21190771460533142,
0.013845180161297321
],
[
-0.4904536306858063,
0.18996383249759674,
0.3833342492580414
]
] |
[
[
-2.8348119258880615,
0.21511299908161163,
-1.0029300451278687
],
[
0.21511299908161163,
-0.20107300579547882,
-0.5224379897117615
],
[
-1.0029300451278687,
-0.5224369764328003,
0.11428699642419815
]
] | true
| null | null | null | null | null | 1.290979
| 0.610146
| null |
CO_7722756976277410480240014
|
7722756976277410480240014034853291998233794568076873746306506864175457804969369496489849100809191023495465015167475992600352395071506735581773216847302093
|
5111304839202624403297053176657261390075667875816756806005201937421445415807291038117174961575751859828930269698400157139821673716993046009596908893707876
|
[
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
-2.41999888420105,
0,
8.066661834716797
]
] |
[
[
1.2258670330047607,
-0.6696500182151794,
3.0074820518493652
],
[
1.427901029586792,
-0.8270350098609924,
7.071481227874756
],
[
2.3371999263763428,
1.5317809581756592,
3.114495038986206
],
[
0.010355000384151936,
-2.963602066040039,
7.085430145263672
],
[
2.347687005996704,
-2.758687973022461,
2.97354793548584
],
[
0.07880400121212006,
1.3471029996871948,
7.069990158081055
],
[
3.7357048988342285,
-0.5131459832191467,
3.039401054382324
],
[
-1.0583349466323853,
-0.7135080099105835,
7.03605318069458
],
[
1.1590780019760132,
0.6682400107383728,
1.0012710094451904
],
[
1.2844280004501343,
0.7525010108947754,
5.029558181762695
],
[
2.483259916305542,
2.7594809532165527,
1.015483021736145
],
[
0.05129000172019005,
-1.3509860038757324,
5.112032890319824
],
[
2.478188991546631,
-1.5261549949645996,
0.9969710111618042
],
[
2.5360679626464844,
-1.454416036605835,
4.967692852020264
],
[
3.598283052444458,
0.6251459717750549,
0.995369017124176
],
[
1.312069058418274,
-3.570035934448242,
5.017038822174072
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_11_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1004653458183806307155423
|
10046534581838063071554230486308837544969743472704023645244377706516284835910604014984667369696075302501036596501626439115550291990693179668393531776437232
| 2025-04-16T21:52:07
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -111.965431
|
[
[
0.49231255054473877,
-0.6710071563720703,
-0.4514158070087433
],
[
-0.6728627681732178,
0.7017014026641846,
-1.5115019083023071
],
[
0.48294907808303833,
0.010669640265405178,
-0.12014450877904892
],
[
0.5539632439613342,
0.10352019220590591,
-0.31437814235687256
],
[
0.08335860073566437,
-0.13848252594470978,
-0.3099123239517212
],
[
-0.23087750375270844,
-0.7827868461608887,
-0.01877558045089245
],
[
-0.4317157566547394,
0.3130682110786438,
0.020635150372982025
],
[
-0.11676249653100967,
0.7398818135261536,
-0.4268171787261963
],
[
0.3157833516597748,
-0.10085214674472809,
0.13486729562282562
],
[
-0.19807308912277222,
0.18510867655277252,
0.4917340874671936
],
[
0.09755939245223999,
-0.24439413845539093,
0.53794264793396
],
[
-1.0880053043365479,
-0.37283772230148315,
0.6080561280250549
],
[
-0.2793940603733063,
0.7851992249488831,
-0.20666177570819855
],
[
1.4582349061965942,
-0.8394433856010437,
0.967258095741272
],
[
-0.19087299704551697,
0.008798499591648579,
0.4647863805294037
],
[
-0.2757749557495117,
0.3018694818019867,
0.13337604701519012
]
] |
[
[
0.9270009994506836,
0.19908499717712402,
-0.44464799761772156
],
[
0.19908499717712402,
0.08839499950408936,
-0.044227998703718185
],
[
-0.44464799761772156,
-0.044227998703718185,
-1.4696170091629028
]
] | true
| null | null | null | null | null | 1.940799
| 0.812499
| null |
CO_3596994860173545759118690
|
3596994860173545759118690673428662793698001025720747855134157449782588592344926665750551061293061107466640026437194349543866733266096861360516721158719034
|
5849668574903068021811293405298891198879939940736243178661709153761462564892908700703231589503056113219196290342161563485862006596227614623778158317211487
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.1415719985961914,
-0.6154789924621582,
1.0609560012817383
],
[
1.335934042930603,
-0.8045719861984253,
5.17625617980957
],
[
2.3692638874053955,
1.4663219451904297,
1.012611985206604
],
[
2.491288900375366,
1.3584729433059692,
5.098115921020508
],
[
2.385901927947998,
-2.800389051437378,
1.0380170345306396
],
[
0.04089299961924553,
1.448699951171875,
5.088074207305908
],
[
3.7020740509033203,
-0.7101370096206665,
1.0181020498275757
],
[
1.3388750553131104,
3.48416805267334,
5.115180969238281
],
[
1.1971930265426636,
0.6908090114593506,
3.048640012741089
],
[
1.2927629947662354,
0.7925400137901306,
7.073252201080322
],
[
-0.008454999886453152,
-1.4440569877624512,
2.9920380115509033
],
[
0.11738800257444382,
-1.3938850164413452,
7.077748775482178
],
[
2.5045409202575684,
-1.5248130559921265,
3.075740098953247
],
[
-0.051607999950647354,
2.983319044113159,
7.0627617835998535
],
[
1.2130240201950073,
-3.627634048461914,
2.995692014694214
],
[
-1.1717380285263062,
0.696636974811554,
7.079486846923828
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_11_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4670/MD_1054558368679942546114670.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1004166797225339657033897
|
10041667972253396570338979986670263780029288865117171221535375942903803898287024846134073665740797726310079961794676061283350567648095907655857885936553033
| 2025-04-17T18:16:17
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -42.004864
|
[
[
0.21833766996860504,
0.8831531405448914,
1.0877870321273804
],
[
-0.06367018073797226,
-0.42210179567337036,
-1.008154034614563
],
[
1.2094712257385254,
-0.32827287912368774,
0.543477475643158
],
[
-1.9214379787445068,
0.8367626070976257,
-0.2409745156764984
],
[
-0.7444890141487122,
0.938307523727417,
0.06362619251012802
],
[
0.39429983496665955,
-0.01801948994398117,
-0.34846070408821106
],
[
-0.18967463076114655,
-1.3165854215621948,
0.3054918646812439
],
[
1.0971230268478394,
-0.5727533102035522,
-0.40248292684555054
]
] |
[
[
-5.319994926452637,
-0.9058039784431458,
-1.3540879487991333
],
[
-0.9058039784431458,
-8.618921279907227,
-0.5553179979324341
],
[
-1.3540879487991333,
-0.5553179979324341,
-4.2963361740112305
]
] | true
| null | null | null | null | null | 2.109541
| 1.29758
| null |
CO_9437626560310430132339940
|
9437626560310430132339940479709926713927378037540646669491047871901586150585028263472779541264759047537648778741046051434723124641477112198227554536842247
|
8003774935764648579456763799011893317336071399598428344783535720255059374459879810499814493458842374538481551577481836159268017447272389776875587212505960
|
[
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
7.513999938964844
]
] |
[
[
5.316320896148682,
0.20552200078964233,
0.46247801184654236
],
[
1.0972900390625,
5.196226119995117,
2.20080304145813
],
[
5.24846887588501,
3.7759580612182617,
0.6099640130996704
],
[
0.0005389999714680016,
3.0232479572296143,
2.6881589889526367
],
[
3.244891881942749,
5.112860202789307,
0.2921279966831207
],
[
3.1548609733581543,
0.4546490013599396,
2.2216238975524902
],
[
3.1738529205322266,
3.034564971923828,
0.7245680093765259
],
[
1.883774995803833,
2.3169710636138916,
2.360275983810425
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_4_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005699128813572791840251
|
10056991288135727918402514414258603105381316141818062337244041508565327742311089670169686832553812629118428454885929357555052498027959612797759731465273877
| 2025-04-17T18:48:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -100.654129
|
[
[
1.1365071535110474,
-1.596114158630371,
-0.6287623643875122
],
[
0.9822261333465576,
0.9334233999252319,
-1.5566174983978271
],
[
1.237386703491211,
0.771553635597229,
-0.7103810906410217
],
[
0.16906704008579254,
-1.230038046836853,
0.8910808563232422
],
[
-0.7103351354598999,
-0.061057738959789276,
0.436930388212204
],
[
-0.5820491313934326,
0.7152791619300842,
0.21582737565040588
],
[
-1.0671783685684204,
0.3047935664653778,
-0.4280755817890167
],
[
-1.658387303352356,
0.806208610534668,
2.0264711380004883
],
[
0.3537384867668152,
1.4825732707977295,
-0.652342677116394
],
[
0.7182136178016663,
-0.894501805305481,
0.3726021349430084
],
[
-0.5701958537101746,
-1.7937383651733398,
-0.5562811493873596
],
[
-0.3177986443042755,
0.5639722347259521,
0.44680657982826233
],
[
-0.44585442543029785,
-0.5497634410858154,
-0.8148070573806763
],
[
0.3692583739757538,
0.14505164325237274,
0.9813027381896973
],
[
0.3853239417076111,
0.4029073119163513,
-0.023594580590724945
]
] |
[
[
-2.693403959274292,
3.4018590450286865,
-0.2047400027513504
],
[
3.4018590450286865,
-2.0151660442352295,
-1.108515977859497
],
[
-0.2047400027513504,
-1.108515977859497,
9.12973403930664
]
] | true
| null | null | null | null | null | 2.739855
| 1.419578
| null |
CO_8546168768839964494084003
|
8546168768839964494084003191244673981917873201272566953492964619317647257135086915711313396333262220169588139614923313451821263302294851572537573910862080
|
12959114688039490380809169679458348683357620355922020277111823711501430866232420671123488333921258268709377563642754869831359892942373670500784001475154761
|
[
[
2.4873650074005127,
-4.308241844177246,
0
],
[
2.4873650074005127,
4.308241844177246,
0
],
[
0,
0,
8.126579284667969
]
] |
[
[
0.964148998260498,
-0.4285849928855896,
5.250553131103516
],
[
2.5138180255889893,
0.8782960176467896,
1.1695079803466797
],
[
2.1999990940093994,
1.4602489471435547,
5.4484429359436035
],
[
2.7282779216766357,
-1.8552249670028687,
0.8374639749526978
],
[
2.427867889404297,
-2.6605119705200195,
4.907505035400391
],
[
2.3495640754699707,
3.885401964187622,
1.0893690586090088
],
[
3.76304292678833,
-0.5322089791297913,
5.041488170623779
],
[
1.1768670082092285,
0.4781480133533478,
2.79059100151062
],
[
1.310189962387085,
0.5022040009498596,
7.472654819488525
],
[
2.084580898284912,
2.7667739391326904,
3.0717360973358154
],
[
2.8320488929748535,
2.822037935256958,
7.353120803833008
],
[
2.215888023376465,
-1.501768946647644,
2.9962360858917236
],
[
2.7807750701904297,
-1.3650799989700317,
6.881206035614014
],
[
3.65549898147583,
0.6868029832839966,
3.015856981277466
],
[
3.8896079063415527,
0.7052069902420044,
7.187188148498535
]
] |
[
true,
true,
true
] |
Co15
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_vacancies_Vac_0_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1006103233498598769228326
|
10061032334985987692283263326361322757138196636433832474922816418144094480874180454097982718023021712769066286333318040828999001332476784712134579027443404
| 2025-04-16T21:30:02
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -41.613037
|
[
[
-0.1267637461423874,
-0.25324979424476624,
-0.38921672105789185
],
[
0.7046827077865601,
0.620172917842865,
0.24734264612197876
],
[
0.18853889405727386,
0.17151771485805511,
0.4972594678401947
],
[
-0.7926140427589417,
0.03907262906432152,
0.12487299740314484
],
[
-0.6031396389007568,
0.9605481028556824,
-0.5244333744049072
],
[
0.01336607988923788,
-0.5181224346160889,
-0.22541853785514832
],
[
0.3204313814640045,
-0.9858132004737854,
-0.2722286283969879
],
[
0.2958323657512665,
-0.03384900093078613,
0.5432932376861572
]
] |
[
[
-15.968971252441406,
-0.0724639967083931,
0.25330400466918945
],
[
-0.0724639967083931,
-14.766140937805176,
-1.2195090055465698
],
[
0.25330400466918945,
-1.2195090055465698,
-19.11756134033203
]
] | true
| null | null | null | null | null | 1.249584
| 0.790034
| null |
CO_1031731830298643770408601
|
10317318302986437704086011584771941566672059161475898205635973481606174128400909007750339400969472125223720036359913917214109731756585258594510103179416218
|
10236578263929889771510702513063821259697195618931166714065493960188003493719107861124083536739848969529147659633317912793809784976995203894196917266084279
|
[
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.631443023681641,
1.7050460577011108,
5.175877094268799
],
[
0.9466040134429932,
5.206674098968506,
3.097332000732422
],
[
5.0603251457214355,
5.525693893432617,
0.47641798853874207
],
[
5.713856220245361,
5.010019779205322,
3.152801990509033
],
[
2.9872989654541016,
5.176880836486816,
5.521584987640381
],
[
3.252584934234619,
6.24484920501709,
2.490571975708008
],
[
3.3707709312438965,
3.09183406829834,
5.676929950714111
],
[
1.9371169805526733,
2.1410019397735596,
3.3084850311279297
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_6_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4948518968788515887181254
|
4948518968788515887181254325086287802353279798102849564625127408313835493223258514480538435798267693658904942980163492296917615323361953427367138866474210
| 2025-04-17T17:56:16
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -101.73642
|
[
[
0.31906163692474365,
-1.1560100317001343,
-0.01353750005364418
],
[
1.907345175743103,
-0.4482453465461731,
0.41248759627342224
],
[
1.309814691543579,
2.096147060394287,
0.21485479176044464
],
[
1.9791432619094849,
-0.8722262382507324,
0.6388046145439148
],
[
-0.5686119794845581,
-3.3400232791900635,
-0.809927225112915
],
[
0.5987225770950317,
0.26039132475852966,
-0.7463005185127258
],
[
-1.6807801723480225,
0.5582271814346313,
0.5765539407730103
],
[
0.3535356819629669,
0.3122378885746002,
-0.08230958878993988
],
[
2.267219066619873,
1.3575407266616821,
-1.7462506294250488
],
[
-0.8194009065628052,
0.45985308289527893,
0.010205600410699844
],
[
0.5061647891998291,
0.8241711258888245,
-0.37403053045272827
],
[
0.05569189041852951,
1.0910958051681519,
-1.3105286359786987
],
[
-2.2601375579833984,
-0.9858591556549072,
2.5667760372161865
],
[
-2.5722436904907227,
-0.1526448279619217,
0.8174081444740295
],
[
-1.8946294784545898,
0.4440416097640991,
-0.5041301250457764
],
[
0.498086154460907,
-0.44795355200767517,
0.35031187534332275
]
] |
[
[
21.866718292236328,
3.376288890838623,
1.5851349830627441
],
[
3.376288890838623,
-5.875013828277588,
-2.055222988128662
],
[
1.5851349830627441,
-2.055222988128662,
3.539757013320923
]
] | true
| null | null | null | null | null | 3.559281
| 1.914582
| null |
CO_4431242576354447110303309
|
4431242576354447110303309684884998005511333518263613343196026702377948113905674486805730726465922582541053452131051152815759864540310454374021557040220119
|
13304839260558549655426072170297484725772897933771205911659247218042147798751192681199608752209247914283600964007856948300831014858679922378175524914990740
|
[
[
4.367981910705566,
0,
0
],
[
1.6333140134811401,
4.959775924682617,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.750789999961853,
0.7425780296325684,
2.1745059490203857
],
[
1.5513780117034912,
0.6097099781036377,
6.360336780548096
],
[
4.489675045013428,
1.6505990028381348,
3.800792932510376
],
[
4.000378131866455,
1.7148619890213013,
7.846144199371338
],
[
5.669034004211426,
4.552276134490967,
3.759871006011963
],
[
4.343605041503906,
4.454493999481201,
8.052496910095215
],
[
2.5806379318237305,
2.7714779376983643,
2.346673011779785
],
[
5.172914981842041,
2.9392330646514893,
5.71065616607666
],
[
4.57614803314209,
2.989569902420044,
1.952631950378418
],
[
2.371119976043701,
1.3497040271759033,
4.352181911468506
],
[
2.208704948425293,
4.185177803039551,
0.3447040021419525
],
[
3.0174639225006104,
2.747528076171875,
6.194800853729248
],
[
1.914473056793213,
2.1713109016418457,
7.958230018615723
],
[
4.031102180480957,
0.3429810106754303,
5.776706218719482
],
[
4.0096049308776855,
0.5584759712219238,
1.7761579751968384
],
[
3.4303829669952393,
3.9855470657348633,
4.1930670738220215
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_6_1800_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4964764537035984157502956
|
4964764537035984157502956944165022425359630648649957727061102307568599329849293728890569227079474222714858475984990538388635127522007910847859133182683090
| 2025-04-16T16:55:31
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -212.826355
|
[
[
-0.41211798787117004,
0.12592476606369019,
-0.14766256511211395
],
[
0.19328436255455017,
-0.7097234129905701,
0.742965042591095
],
[
-1.431618571281433,
-0.3144921064376831,
0.7064553499221802
],
[
0.33680954575538635,
-0.300309419631958,
1.3382084369659424
],
[
0.30553752183914185,
-0.29316356778144836,
0.7936690449714661
],
[
-0.2631693184375763,
0.7262488007545471,
-0.1212877705693245
],
[
0.355048269033432,
-0.8739314675331116,
0.5826358795166016
],
[
-0.23503856360912323,
0.2793583869934082,
1.055556058883667
],
[
-1.4230132102966309,
0.4646887481212616,
0.24072621762752533
],
[
-0.2791539132595062,
0.294355571269989,
-0.5365231037139893
],
[
-0.39526474475860596,
-0.13917014002799988,
-0.4715508818626404
],
[
-0.9639838337898254,
-0.9668158888816833,
-0.34174394607543945
],
[
0.12338273972272873,
0.38614681363105774,
-0.9457092881202698
],
[
1.3529424667358398,
0.4902880787849426,
-0.09978388249874115
],
[
0.9355491995811462,
0.11900310218334198,
0.2240065038204193
],
[
-0.11138851195573807,
0.33531174063682556,
-1.0393980741500854
],
[
-1.1619311571121216,
0.9002265334129333,
0.20988498628139496
],
[
-0.4287947118282318,
-1.5144405364990234,
0.4422667622566223
],
[
0.22131754457950592,
0.31948792934417725,
1.3494737148284912
],
[
0.3073812425136566,
0.6662430763244629,
0.7270260453224182
],
[
0.8571850657463074,
-0.6834667921066284,
0.6470744609832764
],
[
0.08129774034023285,
1.3977832794189453,
0.04253321886062622
],
[
-0.04380891099572182,
-0.3426322638988495,
0.33043181896209717
],
[
0.8427867889404297,
0.24048490822315216,
0.16991248726844788
],
[
-0.9124951958656311,
-0.254397988319397,
-0.46469029784202576
],
[
0.21840918064117432,
-0.16290749609470367,
-2.71850323677063
],
[
0.8598502278327942,
0.4950498640537262,
-0.7944701313972473
],
[
0.3651714026927948,
0.43468570709228516,
-0.6678853034973145
],
[
0.8739705085754395,
0.10725773125886917,
-1.5181591510772705
],
[
-1.028795838356018,
-0.8807241320610046,
0.43118831515312195
],
[
0.5326622128486633,
-0.05991749092936516,
-0.7694427371025085
],
[
0.3264928162097931,
-0.2870667278766632,
0.6038721203804016
]
] |
[
[
-12.016819953918457,
1.3092780113220215,
0.6895880103111267
],
[
1.3092780113220215,
-6.564624786376953,
-1.137246012687683
],
[
0.6895880103111267,
-1.137246012687683,
-15.592252731323242
]
] | true
| null | null | null | null | null | 2.732124
| 1.17524
| null |
CO_6635921902558752967774980
|
6635921902558752967774980369107977912887940911136242360662091164270826437613853067510729180678478360380795506916295158121832865098974128197623642782272552
|
11830622421810072485204626848490466452944044672826709306856098076697018148631692075083262438563932121571585780829779508627291013680750964551667551526216071
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
0,
0,
21.023439407348633
]
] |
[
[
2.4915480613708496,
-4.1194682121276855,
3.987459897994995
],
[
0.18448899686336517,
0.12630799412727356,
12.378913879394531
],
[
3.774730920791626,
-1.9030230045318604,
3.91056489944458
],
[
1.4156689643859863,
2.4012811183929443,
12.286627769470215
],
[
3.5902960300445557,
2.3574399948120117,
3.905837059020996
],
[
1.500859022140503,
-2.142483949661255,
12.323982238769531
],
[
2.3473739624023438,
0.3179920017719269,
3.8980560302734375
],
[
2.756294012069702,
0.0717179998755455,
12.242779731750488
],
[
1.6405830383300781,
-0.8968520164489746,
5.941655158996582
],
[
1.6421680450439453,
-0.658132016658783,
14.394432067871094
],
[
2.7046120166778564,
1.416923999786377,
6.097972869873047
],
[
2.7492270469665527,
1.7143490314483643,
14.35467529296875
],
[
2.6950080394744873,
-3.052706003189087,
6.162574768066406
],
[
2.4562809467315674,
-3.0456550121307373,
14.429498672485352
],
[
3.8796000480651855,
-0.7783929705619812,
6.061892032623291
],
[
3.9376399517059326,
-0.7944989800453186,
14.824344635009766
],
[
2.2752180099487305,
3.6384530067443848,
19.945100784301758
],
[
0.1172889992594719,
0.03626000136137009,
8.143285751342773
],
[
2.820862054824829,
-2.707029104232788,
20.300809860229492
],
[
1.3435930013656616,
2.064117908477783,
8.045699119567871
],
[
2.7214019298553467,
1.745987057685852,
20.85725975036621
],
[
3.8065290451049805,
1.9534759521484375,
8.087891578674316
],
[
1.9056119918823242,
-0.44523000717163086,
20.836585998535156
],
[
2.406569004058838,
-0.09851700067520142,
8.077279090881348
],
[
1.1937609910964966,
0.9577270150184631,
1.8124979734420776
],
[
1.393468976020813,
0.8560580015182495,
10.622583389282227
],
[
2.1746060848236084,
3.090414047241211,
1.894906997680664
],
[
2.7663540840148926,
2.938632011413574,
10.358199119567871
],
[
2.1769440174102783,
-1.3164809942245483,
2.107551097869873
],
[
2.931015968322754,
-1.175874948501587,
10.068634033203125
],
[
3.5687899589538574,
0.8518689870834351,
1.9955790042877197
],
[
3.9519190788269043,
0.9154260158538818,
10.144888877868652
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_4_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4962516862080053828509855
|
4962516862080053828509855481860978338398364121417211275519725238095229197788817172766182612554798154781322572839646169522481284776730851830569983533830715
| 2025-04-16T18:08:56
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -109.035233
|
[
[
-0.1009267196059227,
-0.4629981517791748,
2.1710989475250244
],
[
-1.619940996170044,
1.5736616849899292,
-1.581587553024292
],
[
0.25945207476615906,
-0.6792282462120056,
-0.05420596897602081
],
[
0.3527054190635681,
-0.01088992040604353,
0.7459712028503418
],
[
0.934686541557312,
-1.1361476182937622,
1.9187970161437988
],
[
-0.04345406964421272,
-2.9032399654388428,
1.8173588514328003
],
[
-0.9571895003318787,
0.8646987676620483,
1.2217724323272705
],
[
-0.7654696702957153,
1.5010954141616821,
1.0967398881912231
],
[
0.9691131114959717,
0.24640320241451263,
-0.6481112837791443
],
[
-1.0908534526824951,
0.07514207065105438,
-0.3179422914981842
],
[
1.2681370973587036,
-0.5184861421585083,
-1.9735095500946045
],
[
-1.8494518995285034,
0.08833102881908417,
-0.7289648056030273
],
[
-0.6190499663352966,
1.6032296419143677,
-2.038184642791748
],
[
3.292595386505127,
-1.9935933351516724,
-0.6116639375686646
],
[
0.044246651232242584,
0.06364128738641739,
-0.18035383522510529
],
[
-0.07477928698062897,
1.688472032546997,
-0.8373231887817383
]
] |
[
[
7.39944314956665,
-0.8471999764442444,
-1.7646750211715698
],
[
-0.8471999764442444,
9.574786186218262,
0.7101259827613831
],
[
-1.7646750211715698,
0.7101259827613831,
13.009149551391602
]
] | true
| null | null | null | null | null | 3.897401
| 1.970801
| null |
CO_1233962799744654319002040
|
1233962799744654319002040899486838407871549207298516423850148719316691474864122753327429259596583292043273971920365293227461153667350587328116453762528122
|
7286606471831529882970867776440593028302563832525259266801501405082068920188238500866001765145819054377442413310649909312544948605279685822608873807654547
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.1996350288391113,
-0.4298099875450134,
0.8119800090789795
],
[
4.005735874176025,
3.3864619731903076,
5.212109088897705
],
[
2.2384519577026367,
1.654312014579773,
1.1714019775390625
],
[
2.588273048400879,
1.227620005607605,
5.003775119781494
],
[
2.0922510623931885,
-2.549415111541748,
0.7933160066604614
],
[
5.112971782684326,
1.5290449857711792,
4.937973976135254
],
[
3.735517978668213,
-0.5970489978790283,
0.9729290008544922
],
[
3.9617409706115723,
-0.9236869812011719,
5.1523118019104
],
[
3.5445809364318848,
-3.841278076171875,
3.111776113510132
],
[
6.345949172973633,
0.8302029967308044,
7.003321170806885
],
[
4.838809967041016,
-1.4986850023269653,
3.2759270668029785
],
[
5.188535213470459,
-1.4393709897994995,
7.110249042510986
],
[
2.498342990875244,
-1.652959942817688,
3.1066009998321533
],
[
4.821055889129639,
3.061141014099121,
7.264258861541748
],
[
3.61033296585083,
0.6379169821739197,
3.0274999141693115
],
[
3.914551019668579,
0.6055539846420288,
7.057240962982178
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_10_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4932697736032197686273226
|
4932697736032197686273226977056074018359779782350355556558118177041115003378100567574399910948274137092380624596735929826556707956078381138226160952771059
| 2025-04-16T20:29:44
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -170.503906
|
[
[
-2.6701998710632324,
-6.204930782318115,
1.084718942642212
],
[
-1.404873013496399,
-4.644121170043945,
-0.9420120716094971
],
[
-2.185624837875366,
-4.8697662353515625,
-0.4766666293144226
],
[
-0.1421983540058136,
-2.7795767784118652,
-0.1371714025735855
],
[
-1.3907743692398071,
-3.0862953662872314,
0.9775213003158569
],
[
0.8768296241760254,
-5.395480632781982,
-0.8723006248474121
],
[
1.2945239543914795,
-4.300605773925781,
-0.2478705197572708
],
[
1.473075032234192,
-5.881760120391846,
0.4016875624656677
],
[
0.42043790221214294,
2.8439879417419434,
0.5758320689201355
],
[
-2.2205779552459717,
4.657208442687988,
1.019091248512268
],
[
0.5447002649307251,
3.5088143348693848,
1.7095234394073486
],
[
-2.3972413539886475,
4.509742259979248,
0.47388955950737
],
[
0.39379623532295227,
4.03609561920166,
1.184828519821167
],
[
0.5735244750976562,
2.3282439708709717,
1.1577025651931763
],
[
2.7793972492218018,
6.552064418792725,
0.8994808197021484
],
[
1.1401821374893188,
3.5195963382720947,
0.8476004600524902
],
[
0.7658247351646423,
-5.2001495361328125,
-0.8816669583320618
],
[
-0.4353713393211365,
0.41353389620780945,
0.1854257732629776
],
[
-0.7315486073493958,
-4.122584342956543,
1.086804986000061
],
[
-0.05584738031029701,
1.16056489944458,
-0.7481286525726318
],
[
0.28646695613861084,
-1.731665849685669,
1.4894545078277588
],
[
3.232060670852661,
-5.393829345703125,
-1.980281114578247
],
[
-0.2655612528324127,
-0.13097019493579865,
-0.5852312445640564
],
[
3.385610342025757,
-4.676717758178711,
0.28515759110450745
],
[
1.273263931274414,
1.617412805557251,
-0.14597252011299133
],
[
0.4062953591346741,
4.197683334350586,
-1.0436651706695557
],
[
-1.9608371257781982,
3.2848405838012695,
1.0496374368667603
],
[
-3.174044132232666,
2.987253427505493,
-3.035823106765747
],
[
1.592507004737854,
4.082715034484863,
-1.170482873916626
],
[
-0.737166166305542,
2.322033405303955,
-0.5535041689872742
],
[
0.3210808336734772,
3.1410937309265137,
-1.3865875005722046
],
[
-0.9891124963760376,
3.2556722164154053,
-0.22083979845046997
]
] |
[
[
328.05731201171875,
-12.81936264038086,
1.4066799879074097
],
[
-12.819361686706543,
210.23692321777344,
3.608319044113159
],
[
1.4066799879074097,
3.608319044113159,
286.5098876953125
]
] | true
| null | null | null | null | null | 7.173818
| 4.101805
| null |
CO_4108581690658251222703991
|
4108581690658251222703991011186970725423118573158231913991078445060434157635298481829531863118012287253623539765668755603836617370879137551293386797059942
|
2285685683161927208970151336266621405878734400450750377568141991228318781256737701007679138111292305927750223658922494628885731207197910955336518247938937
|
[
[
7.0421037673950195,
0,
0
],
[
0,
4.929472923278809,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.20750799775123596,
1.1424310207366943,
6.97091007232666
],
[
0.2315009981393814,
0.8119930028915405,
3.488368034362793
],
[
0.33317700028419495,
3.445189952850342,
0.010937999933958054
],
[
0.29013699293136597,
3.400207042694092,
3.4518940448760986
],
[
3.7850348949432373,
0.770924985408783,
6.9827189445495605
],
[
3.7837729454040527,
1.114909052848816,
3.5129079818725586
],
[
3.646718978881836,
3.3862359523773193,
6.9647321701049805
],
[
3.7028980255126953,
3.4365999698638916,
3.5050508975982666
],
[
6.751323223114014,
1.9391729831695557,
1.7664690017700195
],
[
6.984414100646973,
1.8853520154953003,
5.149540901184082
],
[
6.812832832336426,
4.423295974731445,
1.675773024559021
],
[
6.86702823638916,
4.204278945922852,
5.269032955169678
],
[
3.3184568881988525,
1.8232090473175049,
1.6423159837722778
],
[
3.2271649837493896,
1.9167579412460327,
5.274740219116211
],
[
3.2229011058807373,
4.203542232513428,
1.705636978149414
],
[
3.309706926345825,
4.513382911682129,
5.209348201751709
],
[
1.4939930438995361,
0.9848120212554932,
1.7897640466690063
],
[
1.5016900300979614,
0.5953390002250671,
5.3042778968811035
],
[
1.5271480083465576,
3.3302390575408936,
1.7471729516983032
],
[
1.6255520582199097,
3.1794939041137695,
5.326854228973389
],
[
5.018924236297607,
0.6740689873695374,
1.7618310451507568
],
[
5.060873985290527,
1.1078859567642212,
5.400069236755371
],
[
5.049170970916748,
3.2270100116729736,
1.8788739442825317
],
[
4.93219518661499,
3.4193921089172363,
5.287344932556152
],
[
1.9950120449066162,
1.9528820514678955,
7.031534194946289
],
[
1.9256880283355713,
1.8706049919128418,
3.6072731018066406
],
[
2.0024399757385254,
4.521512985229492,
0.00029399999766610563
],
[
2.0802969932556152,
4.462124824523926,
3.581876039505005
],
[
5.369540214538574,
1.9855029582977295,
0.16101300716400146
],
[
5.585035800933838,
2.015178918838501,
3.5752029418945312
],
[
5.506312847137451,
4.309542179107666,
0.05222700163722038
],
[
5.525214195251465,
4.452175140380859,
3.5876810550689697
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_3_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4941368951067501860555129
|
4941368951067501860555129595542028413569560284070216487160020313485981982316940171024767812295260477713029363918373193809476924200896563689322454798680444
| 2025-04-16T21:12:08
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -206.312164
|
[
[
0.6641665697097778,
-1.0993072986602783,
-0.8644759654998779
],
[
-0.7136396765708923,
-1.602197527885437,
0.579395592212677
],
[
-1.125780463218689,
3.7605717182159424,
0.9630182385444641
],
[
-0.6174617409706116,
3.8644909858703613,
-2.9885611534118652
],
[
1.1493582725524902,
-2.08298921585083,
0.45665547251701355
],
[
1.8388314247131348,
-2.7501869201660156,
-0.19743755459785461
],
[
-1.0009475946426392,
3.3428874015808105,
-1.2719038724899292
],
[
-1.9649232625961304,
2.0946340560913086,
-0.3995564579963684
],
[
-0.12333741784095764,
-1.4313584566116333,
-0.7947052717208862
],
[
-1.4673932790756226,
-4.597354888916016,
3.523090362548828
],
[
0.20419329404830933,
1.7489829063415527,
-0.7773599028587341
],
[
-1.419857144355774,
2.77175235748291,
-0.21816770732402802
],
[
2.583824634552002,
-3.9012563228607178,
1.4898728132247925
],
[
1.6065655946731567,
-3.9410924911499023,
1.4144588708877563
],
[
0.18081414699554443,
2.707724094390869,
-1.7595000267028809
],
[
0.6928420662879944,
2.3382482528686523,
-0.43442216515541077
],
[
-0.5051127672195435,
-3.0796873569488525,
1.383655071258545
],
[
-0.8478736877441406,
-3.445411443710327,
0.9916393756866455
],
[
-1.327386498451233,
2.960231304168701,
0.2737085223197937
],
[
0.13759489357471466,
-0.007163379807025194,
0.8657593727111816
],
[
-1.2979826927185059,
-0.8018303513526917,
0.2332337200641632
],
[
-0.05068131908774376,
-0.12065190076828003,
-0.18654504418373108
],
[
0.36977314949035645,
1.789969801902771,
-2.176821231842041
],
[
0.8525594472885132,
2.0695769786834717,
-1.5912247896194458
],
[
2.280606269836426,
-2.9047200679779053,
0.3882359266281128
],
[
-0.9130346179008484,
0.5274899005889893,
0.4744929075241089
],
[
0.21337847411632538,
2.7347872257232666,
-1.1762548685073853
],
[
0.46034035086631775,
4.049384117126465,
-1.3324429988861084
],
[
-0.2975437343120575,
-4.2032318115234375,
0.7183563709259033
],
[
-0.9809948801994324,
-3.4097862243652344,
0.8234413862228394
],
[
0.4284016788005829,
1.2015533447265625,
0.3234613537788391
],
[
0.9890244603157043,
1.4139291048049927,
1.2673218250274658
]
] |
[
[
60.56904220581055,
-0.33661699295043945,
-2.427187919616699
],
[
-0.33661699295043945,
65.3305892944336,
-33.35965347290039
],
[
-2.427187919616699,
-33.35965347290039,
61.90302276611328
]
] | true
| null | null | null | null | null | 5.975038
| 2.955894
| null |
CO_5655812144867452918572986
|
5655812144867452918572986936996464921284117911257224860719325693009283992312742752074056708569032600383682824472470215438743446046450333543177324849840394
|
4794638832109995092867517780540236756419495731610992960989169203816392627119762107600431092810832668766982481596905168120039814411194716405956651111637294
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
] |
[
[
6.793196201324463,
0.2300889939069748,
0.0031649998854845762
],
[
0.19015400111675262,
0.0675320029258728,
3.2299890518188477
],
[
6.975825786590576,
3.4031341075897217,
0.005948999896645546
],
[
0.047240000218153,
3.3492650985717773,
3.74767804145813
],
[
3.5263359546661377,
0.6675540208816528,
-0.1867150068283081
],
[
3.449856996536255,
0.3637860119342804,
3.4184539318084717
],
[
3.5912508964538574,
3.2176880836486816,
0.034791000187397
],
[
3.7515780925750732,
3.312793016433716,
3.5366389751434326
],
[
7.006738185882568,
1.8677550554275513,
1.8167920112609863
],
[
0.0819920003414154,
1.9114060401916504,
5.052943229675293
],
[
6.971151828765869,
4.915339946746826,
2.0092790126800537
],
[
0.3116700053215027,
4.9876627922058105,
5.493206977844238
],
[
3.3252999782562256,
2.064228057861328,
1.6836140155792236
],
[
3.5556070804595947,
2.122227907180786,
5.127323150634766
],
[
3.441056966781616,
4.76881217956543,
1.9706510305404663
],
[
3.320758104324341,
5.013902187347412,
5.530707836151123
],
[
1.8220160007476807,
0.3560419976711273,
1.226256012916565
],
[
1.9089239835739136,
0.6051539778709412,
5.253243923187256
],
[
1.6424449682235718,
3.2403481006622314,
1.8988059759140015
],
[
1.832690954208374,
3.3787310123443604,
5.234778881072998
],
[
5.295716762542725,
0.31567901372909546,
1.6977980136871338
],
[
5.281344890594482,
0.1668969988822937,
5.13348913192749
],
[
5.300207138061523,
3.289720058441162,
1.89580500125885
],
[
5.271483898162842,
3.6265339851379395,
5.421407222747803
],
[
1.4673800468444824,
2.0994129180908203,
-0.07306499779224396
],
[
1.7836459875106812,
1.6436320543289185,
3.3432490825653076
],
[
1.7789130210876465,
4.743687152862549,
0.33301499485969543
],
[
1.7910569906234741,
4.70111608505249,
3.605380058288574
],
[
5.395799160003662,
2.0685648918151855,
-0.164465993642807
],
[
5.429422855377197,
1.9067410230636597,
3.536992073059082
],
[
5.135361194610596,
5.088312149047852,
0.20386900007724762
],
[
5.197545051574707,
5.011501789093018,
3.484225034713745
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_9_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4940903887998976541143559
|
4940903887998976541143559668715417165960083051315445071205711803266698347067381013387708362154956361130898750891944038008900141146680228563645728395218815
| 2025-04-16T16:31:02
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -113.612923
|
[
[
0.3821689188480377,
-1.1273809671401978,
0.38211309909820557
],
[
0.09564468264579773,
0.0662979781627655,
-0.04134508967399597
],
[
-0.06303626298904419,
-0.33645761013031006,
-0.4084138870239258
],
[
0.14023250341415405,
-0.25321587920188904,
0.004669419955462217
],
[
-0.7545715570449829,
0.9074383974075317,
0.6063137650489807
],
[
-0.1496303528547287,
0.03691595047712326,
-0.009923280216753483
],
[
0.5030189752578735,
0.38852542638778687,
0.19643394649028778
],
[
0.22855444252490997,
0.11386346071958542,
-0.16313016414642334
],
[
-0.04767632111907005,
-0.4885607659816742,
-0.3825649619102478
],
[
-0.14796501398086548,
1.1200941801071167,
-0.7973986864089966
],
[
0.050872720777988434,
0.16349801421165466,
0.2314658761024475
],
[
-0.8839221596717834,
-0.45032352209091187,
0.9405918717384338
],
[
-0.4753466546535492,
0.1021445095539093,
-0.6738058924674988
],
[
0.5348389744758606,
-0.5709118247032166,
-0.18729571998119354
],
[
0.6045334339141846,
0.3905218541622162,
0.3447720408439636
],
[
1.0711488723754883,
1.3096128702163696,
2.50920033454895
],
[
-1.0881285667419434,
-1.3720604181289673,
-2.551056146621704
]
] |
[
[
17.39752769470215,
0.051764000207185745,
2.6541519165039062
],
[
0.051764000207185745,
17.504669189453125,
3.2006280422210693
],
[
2.6541519165039062,
3.2006280422210693,
32.07941818237305
]
] | true
| null | null | null | null | null | 3.094263
| 0.991748
| null |
CO_6310713519989449028554590
|
6310713519989449028554590122224341108645116422901725583814739687068823808899504903630571840782568736188694842458705191747636995527333705272126895415693772
|
11569087214228363892439776309801968950415580355893360967280495898738168267782902226918177511081256060027881077873739888485407389995752363161502598092138189
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
-0.05309100076556206,
1.6961090564727783,
2.272075891494751
],
[
0.01205699983984232,
4.330965995788574,
0.006415000185370445
],
[
2.4839420318603516,
1.469954013824463,
2.0494120121002197
],
[
-1.254760980606079,
2.1842429637908936,
0.007965000346302986
],
[
-1.135004997253418,
3.5007729530334473,
2.1884260177612305
],
[
1.2548370361328125,
2.178370952606201,
8.136224746704102
],
[
1.2146650552749634,
3.6042520999908447,
2.094521999359131
],
[
2.484179973602295,
4.3316168785095215,
4.075109958648682
],
[
-0.011421999894082546,
1.4983999729156494,
6.043476104736328
],
[
-0.022360999137163162,
4.3231940269470215,
4.046255111694336
],
[
2.501816987991333,
1.4344899654388428,
6.1144819259643555
],
[
3.7577250003814697,
2.168560028076172,
4.098507881164551
],
[
-1.1476800441741943,
3.57551908493042,
5.995017051696777
],
[
1.280953049659729,
2.1436429023742676,
4.0648579597473145
],
[
1.0253100395202637,
3.5062270164489746,
5.8039870262146
],
[
0.2963550090789795,
0.29399600625038147,
0.8233000040054321
],
[
2.304979085922241,
4.028780937194824,
7.332666873931885
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbP2_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4942449898485846577478662
|
4942449898485846577478662172543918010846405544821920504535172209191840784712764148623447489839692881699222167944647995369522017700614443081576195110476138
| 2025-04-16T17:41:42
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -41.200226
|
[
[
0.2008579969406128,
1.0435086488723755,
0.13060347735881805
],
[
0.957840621471405,
0.5257781147956848,
-0.34231120347976685
],
[
-0.19602146744728088,
-0.160617396235466,
0.8252865672111511
],
[
0.25674521923065186,
-0.7376346588134766,
-0.1440124660730362
],
[
-0.5897998213768005,
-0.004368910100311041,
-0.03164222836494446
],
[
-0.35334351658821106,
-0.1572265625,
-0.37830325961112976
],
[
0.3946845233440399,
-0.6713194847106934,
-0.15601283311843872
],
[
-0.6704840064048767,
0.16190262138843536,
0.09708777815103531
]
] |
[
[
-3.0791819095611572,
-0.7363730072975159,
-1.2217140197753906
],
[
-0.7363730072975159,
-9.798123359680176,
-0.5845159888267517
],
[
-1.2217140197753906,
-0.5845159888267517,
-16.264463424682617
]
] | true
| null | null | null | null | null | 1.145023
| 0.811956
| null |
CO_1328403655994702980225306
|
13284036559947029802253064883134531074145817946315677478195128615121083247023373125488641543389848969655397372785245203672721605151926460475255468827832058
|
4233630212023693074759734417856918449023506681021631023922113919855575612214676649289068576063467291147350144130940837594159364175860731846329060985959460
|
[
[
7.513999938964844,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
0.44234099984169006,
5.765992164611816,
5.223609924316406
],
[
0.9275000095367432,
5.183340072631836,
3.159487009048462
],
[
0.39771100878715515,
3.822521924972534,
0.41651299595832825
],
[
0.07915599644184113,
3.2518410682678223,
3.064573049545288
],
[
2.5557119846343994,
5.2293548583984375,
5.608148097991943
],
[
2.7920050621032715,
0.3606719970703125,
2.430285930633545
],
[
2.2357490062713623,
2.9137699604034424,
5.674559116363525
],
[
2.129826068878174,
2.3725080490112305,
3.322824001312256
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_0_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4967904498758529381281799
|
4967904498758529381281799510470069996102641837429289008375923174843662352256871539879229287866615072076903037865287346079224232117996140373808686090735964
| 2025-04-16T21:29:37
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -219.393982
|
[
[
-0.6429815888404846,
0.026076259091496468,
0.017485490068793297
],
[
-0.6495947241783142,
-0.01788770966231823,
0.005099869798868895
],
[
0.4841882884502411,
0.019886339083313942,
-0.1588323563337326
],
[
0.47469305992126465,
-0.014654059894382954,
-0.1060161367058754
],
[
0.46346718072891235,
0.052822381258010864,
0.1362547129392624
],
[
0.47030046582221985,
0.03217146918177605,
0.14988094568252563
],
[
-0.3744218349456787,
0.022731659933924675,
0.03936146944761276
],
[
-0.3622381389141083,
-0.00810145027935505,
0.014188500121235847
],
[
0.39455848932266235,
0.18340224027633667,
0.0024432300124317408
],
[
0.3616318702697754,
0.19284214079380035,
0.11485383659601212
],
[
0.03506540134549141,
0.4689725339412689,
-0.04025335982441902
],
[
0.07853710651397705,
0.47791939973831177,
-0.007987979799509048
],
[
-0.13462184369564056,
-0.04885261133313179,
0.1703440397977829
],
[
-0.08962304145097733,
-0.06509287655353546,
0.13856825232505798
],
[
0.10889869928359985,
-0.05315104126930237,
-0.22267207503318787
],
[
0.09739343822002411,
-0.005092279985547066,
-0.2624627649784088
],
[
0.11627305299043655,
-0.011071800254285336,
-0.08263444900512695
],
[
0.12297286838293076,
-0.02218714915215969,
0.027666300535202026
],
[
-0.23055723309516907,
-0.014934410341084003,
0.1625545471906662
],
[
-0.23807430267333984,
0.0015580400358885527,
0.16583065688610077
],
[
-0.26044872403144836,
0.03516592085361481,
-0.17555905878543854
],
[
-0.2232913225889206,
0.04971611872315407,
-0.17200231552124023
],
[
-0.46087661385536194,
-0.003060369985178113,
0.02169034071266651
],
[
-0.4845016896724701,
-0.0280471108853817,
-0.024878880009055138
],
[
0.39422446489334106,
-0.22125627100467682,
-0.028859959915280342
],
[
0.40734362602233887,
-0.2051655650138855,
-0.0917571410536766
],
[
-0.07009544968605042,
0.022845469415187836,
-0.1555362045764923
],
[
-0.112297423183918,
0.07155907154083252,
-0.1804380714893341
],
[
0.08221002668142319,
-0.5000948905944824,
0.03658473864197731
],
[
0.04465363174676895,
-0.46842172741889954,
-0.013303729705512524
],
[
0.08526545763015747,
0.028432270511984825,
0.23734310269355774
],
[
0.11212728917598724,
0.0007646299782209098,
0.28283724188804626
]
] |
[
[
11.40534496307373,
0.0939050018787384,
-0.21426700055599213
],
[
0.0939050018787384,
-12.799936294555664,
-14.45055103302002
],
[
-0.21426700055599213,
-14.45055103302002,
43.512367248535156
]
] | true
| null | null | null | null | null | 0.649861
| 0.375186
| null |
CO_4480284055058492655103564
|
4480284055058492655103564089684745677364594596783966626900830451300799079106020353307611474681521653606868529062578521225155960385348215777749900728790986
|
5691075293925352483384940112218656848551404889415685057642400651446415682507247874370639741934083635729980941726996767679156682494113559574224462388621480
|
[
[
2.494204044342041,
-4.320087909698486,
-1.2960259914398193
],
[
2.494204044342041,
4.320087909698486,
1.2960259914398193
],
[
0,
0,
16.171876907348633
]
] |
[
[
2.488434076309204,
-4.309994220733643,
2.746898889541626
],
[
4.984393119812012,
-0.0012989999959245324,
12.127827644348145
],
[
3.5457839965820312,
-2.178040027618408,
3.356826066970825
],
[
3.5499749183654785,
-2.1847150325775146,
11.43544864654541
],
[
3.5465340614318848,
2.1963720321655273,
4.740448951721191
],
[
3.5528109073638916,
2.18103289604187,
12.822074890136719
],
[
2.446636915206909,
0.014715000055730343,
4.040314197540283
],
[
2.450998067855835,
0.009093999862670898,
12.127951622009277
],
[
1.0826480388641357,
-0.5645340085029602,
5.983159065246582
],
[
1.0889739990234375,
-0.5573469996452332,
14.064407348632812
],
[
2.307486057281494,
1.584617018699646,
6.552490234375
],
[
2.304295063018799,
1.5914700031280518,
14.635077476501465
],
[
2.4318981170654297,
-2.4662959575653076,
5.334287166595459
],
[
2.429194927215576,
-2.4586470127105713,
13.423707008361816
],
[
3.6750071048736572,
-0.2861729860305786,
5.973780155181885
],
[
3.6809699535369873,
-0.28524500131607056,
14.065386772155762
],
[
0.26725998520851135,
-0.0018550000386312604,
0.0033660000190138817
],
[
0.27170300483703613,
-0.0012489999644458294,
8.083930969238281
],
[
1.6511809825897217,
2.232048988342285,
16.720285415649414
],
[
1.6527739763259888,
2.2299790382385254,
8.635100364685059
],
[
1.6480209827423096,
-2.238034963607788,
-0.5481989979743958
],
[
1.6533809900283813,
-2.2371199131011963,
7.537354946136475
],
[
2.8188629150390625,
-0.003973000217229128,
16.166778564453125
],
[
2.8315811157226562,
-0.0027340000960975885,
8.08644962310791
],
[
1.0783519744873047,
0.5636900067329407,
2.0995049476623535
],
[
1.078889012336731,
0.5602279901504517,
10.191283226013184
],
[
2.419296979904175,
2.4641530513763428,
2.755479097366333
],
[
2.4320530891418457,
2.4573140144348145,
10.839612007141113
],
[
2.295919895172119,
-1.5934330224990845,
1.5355069637298584
],
[
2.305907964706421,
-1.5914150476455688,
9.623759269714355
],
[
3.6744918823242188,
0.2738560140132904,
2.1035349369049072
],
[
3.6745998859405518,
0.2834489941596985,
10.190155029296875
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_8_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4971189832548988445905528
|
4971189832548988445905528099349700051335690433367366902599686306237995746449194979713537333874085959661880796842255636921532805665121986450247864899729002
| 2025-04-16T21:29:37
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -111.177483
|
[
[
-3.206331491470337,
-3.1346116065979004,
-6.832113742828369
],
[
-2.3911073207855225,
4.753374099731445,
5.372342109680176
],
[
0.7295952439308167,
-0.3187749683856964,
-0.5565775632858276
],
[
0.4203794300556183,
0.10593195259571075,
0.23055878281593323
],
[
0.1317450851202011,
0.16238367557525635,
0.018992530182003975
],
[
2.1787607669830322,
-3.3866348266601562,
3.6376852989196777
],
[
0.27083101868629456,
0.877115786075592,
-0.9563350081443787
],
[
0.2702310085296631,
0.2225438356399536,
0.27073201537132263
],
[
0.05437786877155304,
-0.12022356688976288,
-0.018655139952898026
],
[
0.2218773066997528,
0.744445264339447,
-0.5538384914398193
],
[
0.04361717030405998,
0.1687089055776596,
0.04960184916853905
],
[
-0.2017485499382019,
-0.01659373939037323,
0.09862464666366577
],
[
-0.6516665816307068,
-0.029537539929151535,
1.2644083499908447
],
[
0.3935898542404175,
-0.16600264608860016,
-0.6458001732826233
],
[
0.1666233241558075,
0.08017106354236603,
0.4936468005180359
],
[
-1.35158371925354,
-0.9105389714241028,
-2.2742555141448975
],
[
2.9207162857055664,
0.9686132073402405,
0.40157774090766907
]
] |
[
[
16.839502334594727,
-2.9519340991973877,
5.912460803985596
],
[
-2.9519340991973877,
23.525949478149414,
7.45192813873291
],
[
5.912460803985596,
7.45192813873291,
34.23605728149414
]
] | true
| null | null | null | null | null | 8.172156
| 2.042338
| null |
CO_1104871053709800373152059
|
11048710537098003731520590214236536686265202103896644753257482314125086096234707875342243097529549957634298241726727649721151584475682869690870771248245035
|
2373139671077097123366803273803216775448005746790865474354675708388497094262982517217388758685235781161227076295193128284488952209221014722134532709451972
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
2.353450059890747,
4.209708213806152,
7.786613941192627
],
[
-0.057836998254060745,
1.618688941001892,
2.221698045730591
],
[
2.5143420696258545,
0.015928000211715698,
0.0008720000041648746
],
[
2.5144519805908203,
1.462857961654663,
2.0469861030578613
],
[
-1.2513309717178345,
2.170156955718994,
8.132216453552246
],
[
-1.1587480306625366,
3.522963047027588,
2.135922908782959
],
[
1.274770975112915,
2.2143630981445312,
8.12070083618164
],
[
1.2191569805145264,
3.598828077316284,
2.0614120960235596
],
[
2.4924349784851074,
4.337375164031982,
4.069016933441162
],
[
-0.008975000120699406,
1.419029951095581,
6.1010589599609375
],
[
-0.004540000110864639,
4.335755825042725,
4.079459190368652
],
[
2.5196900367736816,
1.4587210416793823,
6.10415506362915
],
[
3.7628118991851807,
2.1601099967956543,
4.074509143829346
],
[
-1.241881012916565,
3.6128931045532227,
6.09690523147583
],
[
1.2663769721984863,
2.164069890975952,
4.073346138000488
],
[
1.2330069541931152,
3.6381518840789795,
6.106133937835693
],
[
0.5403689742088318,
0.455020010471344,
1.0572919845581055
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdion_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4971296073492514764376424
|
4971296073492514764376424928353852963765302891814405483456503274260409515716482064721445230425107999500425119403919561851342129460603674655158088210550430
| 2025-04-16T16:28:45
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -99.904549
|
[
[
2.29353928565979,
-0.15927861630916595,
0.2387036383152008
],
[
1.1557579040527344,
0.7171801328659058,
1.7085813283920288
],
[
-0.49933862686157227,
-0.5349186658859253,
0.9039455056190491
],
[
-0.44775596261024475,
-0.977844774723053,
0.3500484228134155
],
[
0.8393151164054871,
-0.8040488958358765,
-0.1111563891172409
],
[
-1.060280680656433,
0.3606589436531067,
-1.942523717880249
],
[
-1.859546422958374,
0.5553502440452576,
0.08947967737913132
],
[
-1.8377374410629272,
-0.1514705866575241,
-1.8185820579528809
],
[
1.6172571182250977,
0.6106171607971191,
1.0836814641952515
],
[
1.3775405883789062,
0.11400005966424942,
-0.9968352913856506
],
[
0.09947396069765091,
0.228918194770813,
0.49644777178764343
],
[
-0.600361704826355,
1.2480217218399048,
1.5383965969085693
],
[
0.011556820012629032,
0.7910611629486084,
0.0026203899178653955
],
[
0.6133477091789246,
-0.8395034074783325,
-0.1463211327791214
],
[
-1.7032365798950195,
-1.1590957641601562,
-1.3960072994232178
]
] |
[
[
2.205414056777954,
4.094540119171143,
4.273665904998779
],
[
4.094540119171143,
-3.2285780906677246,
4.481686115264893
],
[
4.273665904998779,
4.481686115264893,
11.392605781555176
]
] | true
| null | null | null | null | null | 2.589877
| 1.695443
| null |
CO_9899721496922227642342775
|
989972149692222764234277586367894298103880248050105125656505180646604783257096021359122269160577690549714607040419500215893837487668690288733526510865684
|
9222083308710928740096924628765290176923638663202004822427572737426483083526782779564767785711867169378943778400060674060972930475040888586770700567495578
|
[
[
2.500783920288086,
-4.331484794616699,
0
],
[
2.500783920288086,
4.331484794616699,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
0.9003220200538635,
-0.40432000160217285,
7.111691951751709
],
[
2.731529951095581,
0.8196250200271606,
3.0672740936279297
],
[
2.342205047607422,
1.4896470308303833,
7.102342128753662
],
[
2.62723708152771,
-1.9756300449371338,
2.8519699573516846
],
[
2.266455888748169,
-2.569451093673706,
6.885348796844482
],
[
2.3152360916137695,
3.854275941848755,
3.387186050415039
],
[
3.832796096801758,
-0.6806989908218384,
7.050673007965088
],
[
1.3235809803009033,
0.25248798727989197,
1.6537259817123413
],
[
1.095839023590088,
0.7340589761734009,
4.788074016571045
],
[
2.0460219383239746,
2.662194013595581,
1.4490770101547241
],
[
2.6878418922424316,
2.6825640201568604,
5.150725841522217
],
[
2.450727939605713,
-1.5327680110931396,
0.6222419738769531
],
[
2.643256902694702,
-1.2544419765472412,
4.988764762878418
],
[
3.708970069885254,
0.862995982170105,
0.9618110060691833
],
[
3.9166030883789062,
0.7943300008773804,
5.182966232299805
]
] |
[
true,
true,
true
] |
Co15
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_vacancies_Vac_0_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1008270140248841844564663
|
10082701402488418445646631989326709110394593944244253206849790200480222389063757284405797626651630223052024989415853251635731490195592124348480153280810112
| 2025-04-16T21:29:37
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -108.968849
|
[
[
-0.9028692841529846,
-0.9749681949615479,
1.0757509469985962
],
[
-0.7074353694915771,
0.7928445935249329,
-2.5866215229034424
],
[
0.05721858888864517,
-0.20090986788272858,
-0.4365924000740051
],
[
0.6740633845329285,
0.6873127818107605,
-0.07114986330270767
],
[
1.3035993576049805,
-0.9493447542190552,
0.7481130361557007
],
[
-0.04824189096689224,
-1.7979326248168945,
1.1506658792495728
],
[
-0.6383178234100342,
0.8451967835426331,
1.2557603120803833
],
[
-1.173454761505127,
0.6210663318634033,
0.18971359729766846
],
[
-0.05169660970568657,
0.39047375321388245,
0.3192060589790344
],
[
-0.7726500034332275,
0.618881344795227,
0.7126858830451965
],
[
1.0347177982330322,
-0.0016932099824771285,
-1.2464020252227783
],
[
-3.094464063644409,
-0.9269206523895264,
0.7502769827842712
],
[
-0.5869823694229126,
1.2709935903549194,
-1.4055390357971191
],
[
4.578222751617432,
-1.7481752634048462,
-0.025257190689444542
],
[
0.8376839756965637,
-0.19198070466518402,
-0.18307188153266907
],
[
-0.5092312693595886,
1.5650994777679443,
-0.24770444631576538
]
] |
[
[
8.388469696044922,
-0.8143829703330994,
-1.9057610034942627
],
[
-0.8143829703330994,
8.48369312286377,
0.7593969702720642
],
[
-1.9057610034942627,
0.7593979835510254,
13.63723373413086
]
] | true
| null | null | null | null | null | 4.900702
| 1.808924
| null |
CO_9507753355970432741310253
|
9507753355970432741310253687841100834549393536694219795816203340131135507576859193694224511548895165388151579779712890498944719710075374068931130893709550
|
8217310071730461110415013460994072978596602802144679254649268720779577699153804459872079009192664028337213418303141484866624593094731352592572623073617498
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.2062580585479736,
-0.36424699425697327,
0.8426160216331482
],
[
1.5143870115280151,
-0.8932260274887085,
5.235004901885986
],
[
2.1675961017608643,
1.664273977279663,
1.232043981552124
],
[
2.5875699520111084,
1.192613959312439,
5.0838541984558105
],
[
1.938143014907837,
-2.528467893600464,
0.8338339924812317
],
[
0.15720200538635254,
1.4902559518814087,
4.921823024749756
],
[
3.655282974243164,
-0.5926460027694702,
0.9495769739151001
],
[
-0.9575909972190857,
-0.8355029821395874,
5.193553924560547
],
[
1.148069977760315,
0.40793898701667786,
3.0428531169891357
],
[
1.3958309888839722,
0.8048040270805359,
6.95481014251709
],
[
2.3613529205322266,
2.75673508644104,
3.290205955505371
],
[
0.2783769965171814,
-1.3898450136184692,
7.030354976654053
],
[
2.525331974029541,
-1.6857949495315552,
3.0564520359039307
],
[
-0.1467529982328415,
3.025968074798584,
7.260669231414795
],
[
3.5498390197753906,
0.627485990524292,
3.046947956085205
],
[
-0.9946209788322449,
0.6278970241546631,
7.038071155548096
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_11_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1008456350762956848050624
|
10084563507629568480506241604148209884185374598033778815195665427320266157963365470495715215360304871257385385811256204298057197808225477406946419761508273
| 2025-04-17T18:16:17
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -215.986267
|
[
[
0.34723424911499023,
-0.0047011300921440125,
-2.1379616260528564
],
[
-0.07873184233903885,
-0.24295787513256073,
0.30717822909355164
],
[
0.08449243754148483,
-0.17286977171897888,
-1.4808231592178345
],
[
-0.018685169517993927,
0.3008352220058441,
-0.30757445096969604
],
[
0.01053639966994524,
0.06517527252435684,
-2.055124044418335
],
[
0.4769493341445923,
0.01121158991008997,
-0.007378059905022383
],
[
0.3592686057090759,
0.09698647260665894,
-1.990769624710083
],
[
0.06922177225351334,
-0.4125654697418213,
0.2750542461872101
],
[
0.08612725883722305,
0.261761337518692,
-0.30252647399902344
],
[
-0.33307749032974243,
0.11247027665376663,
2.2745141983032227
],
[
0.08832476288080215,
-0.3638991713523865,
0.058201368898153305
],
[
0.03047947958111763,
0.14847014844417572,
1.606552243232727
],
[
0.30682188272476196,
-0.0031525599770247936,
0.21571937203407288
],
[
0.18041589856147766,
0.13679036498069763,
1.6168538331985474
],
[
0.20711801946163177,
0.20213307440280914,
-0.3695509433746338
],
[
-0.2809257507324219,
-0.124283067882061,
2.0657994747161865
],
[
-0.08343672752380371,
-0.2744918465614319,
-0.19957922399044037
],
[
-0.3206165134906769,
-0.4731900990009308,
2.3788390159606934
],
[
-0.21471549570560455,
-0.1005600094795227,
0.09814880043268204
],
[
0.12638673186302185,
0.27173906564712524,
1.833391785621643
],
[
-0.4131428003311157,
0.11118072271347046,
0.1291663646697998
],
[
-0.20597772300243378,
0.21006625890731812,
2.033418893814087
],
[
-0.0062561300583183765,
0.12720179557800293,
-0.35165730118751526
],
[
0.050750359892845154,
-0.28181684017181396,
1.7222514152526855
],
[
0.0779934972524643,
-0.2694825828075409,
-1.9617893695831299
],
[
0.4080304205417633,
0.6410552263259888,
-0.4475306272506714
],
[
0.02658836916089058,
0.23642267286777496,
-1.7153717279434204
],
[
-0.5060137510299683,
0.09852457046508789,
0.3609072268009186
],
[
-0.17139263451099396,
0.17821164429187775,
-1.6073579788208008
],
[
-0.3696269989013672,
-0.1865951120853424,
0.15917924046516418
],
[
-0.14533676207065582,
-0.07035315036773682,
-1.9436179399490356
],
[
0.211483895778656,
-0.22926190495491028,
-0.2569723427295685
]
] |
[
[
32.32783889770508,
-0.08344600349664688,
-14.39620590209961
],
[
-0.08344600349664688,
30.942903518676758,
-0.003792000003159046
],
[
-14.39620590209961,
-0.003792000003159046,
32.086402893066406
]
] | true
| null | null | null | null | null | 2.446544
| 1.18745
| null |
CO_2063010063369127001538208
|
2063010063369127001538208760642335438540316145703064870784431316117305874345931090454588465812767309779321072318567662341733485215225862026822364783507175
|
890527700922852613220154862587746093489197362643956238075207718417554348665583836720060532926934217802219259074142820911710497312214573547662692221931757
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
-2.11263108253479,
0,
7.0421037673950195
]
] |
[
[
-0.07684999704360962,
7.040388107299805,
0.3063940107822418
],
[
0.045910000801086426,
7.038877010345459,
3.41723895072937
],
[
-0.0817980021238327,
3.5447990894317627,
0.2745809853076935
],
[
0.03679399937391281,
3.5079190731048584,
3.5028669834136963
],
[
3.480041980743408,
7.019728183746338,
0.31274598836898804
],
[
3.5255720615386963,
0.013415999710559845,
3.422792911529541
],
[
3.452883005142212,
3.5224881172180176,
0.3260830044746399
],
[
3.5334880352020264,
3.535789966583252,
3.444770097732544
],
[
-0.03513899818062782,
1.7579350471496582,
1.8465490341186523
],
[
0.06312599778175354,
1.7256720066070557,
4.953862190246582
],
[
-0.02656099945306778,
5.295304775238037,
1.837435007095337
],
[
0.08393000066280365,
5.282425880432129,
5.005622863769531
],
[
3.4620449542999268,
1.7634880542755127,
1.79299795627594
],
[
3.5722720623016357,
1.7440060377120972,
4.989054203033447
],
[
3.4865729808807373,
5.264895915985107,
1.8542749881744385
],
[
3.5886900424957275,
5.310779094696045,
4.9755659103393555
],
[
1.735914945602417,
0.021987000480294228,
1.8028630018234253
],
[
1.835479974746704,
0.02485400065779686,
4.9419169425964355
],
[
1.71554696559906,
3.5219879150390625,
1.8345550298690796
],
[
1.8157930374145508,
3.479806900024414,
5.001722812652588
],
[
5.275383949279785,
0.000830999983008951,
1.832036018371582
],
[
5.354831218719482,
7.034772872924805,
4.949008941650391
],
[
5.262362003326416,
3.5087950229644775,
1.8700530529022217
],
[
5.315324783325195,
3.5530378818511963,
4.994852066040039
],
[
1.6718779802322388,
1.8033299446105957,
0.27992498874664307
],
[
1.7712160348892212,
1.7249319553375244,
3.460855007171631
],
[
1.7045899629592896,
5.253739833831787,
0.29500600695610046
],
[
1.8225879669189453,
5.270043849945068,
3.43947696685791
],
[
5.244081974029541,
1.753600001335144,
0.2862200140953064
],
[
5.321680068969727,
1.7805140018463135,
3.4531569480895996
],
[
5.2378010749816895,
5.275641918182373,
0.3285349905490875
],
[
5.30980110168457,
5.297875881195068,
3.47222900390625
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_11_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1008558820362374706752360
|
10085588203623747067523601795044412228241882793624640165391350774486834707349850839173280956469538996712975754317409429779483444711835894140865103492361393
| 2025-04-16T21:51:46
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -209.2827
|
[
[
-0.5260904431343079,
-1.1287250518798828,
0.40373218059539795
],
[
-2.322375535964966,
-3.0073182582855225,
-0.12177062779664993
],
[
-0.4449021518230438,
1.4143961668014526,
-0.4069463908672333
],
[
1.6400330066680908,
3.221097707748413,
-0.8433166742324829
],
[
-1.567048192024231,
-3.199660062789917,
0.515078604221344
],
[
1.249509334564209,
2.22001314163208,
1.1828402280807495
],
[
1.5530829429626465,
2.8133106231689453,
-0.3424822986125946
],
[
-1.2967597246170044,
-2.2443923950195312,
0.5958971381187439
],
[
-1.1004828214645386,
0.2536117136478424,
-1.1725839376449585
],
[
-2.8969383239746094,
-4.715628147125244,
-0.4511311650276184
],
[
0.016796600073575974,
-0.638098955154419,
-0.003965230192989111
],
[
4.393164157867432,
2.9908134937286377,
0.6456817984580994
],
[
-0.5083458423614502,
-1.1215816736221313,
-0.7958207726478577
],
[
-2.6823694705963135,
-0.2480703890323639,
-1.5309772491455078
],
[
2.6396913528442383,
1.1496771574020386,
0.3714395761489868
],
[
2.924264430999756,
0.4890787899494171,
0.6238465309143066
],
[
-2.4447178840637207,
-2.0810158252716064,
-1.0991851091384888
],
[
-2.0457756519317627,
-1.873593807220459,
1.2682889699935913
],
[
1.1687337160110474,
3.1896376609802246,
0.21744589507579803
],
[
-0.0026523899286985397,
2.7662851810455322,
-0.6519277691841125
],
[
-1.1964036226272583,
-1.3526183366775513,
-0.22687555849552155
],
[
-0.13090169429779053,
-2.2508130073547363,
-0.9318947196006775
],
[
1.754518985748291,
0.664447546005249,
0.6347495317459106
],
[
1.9742342233657837,
0.801896333694458,
-0.6734957695007324
],
[
-0.4868146777153015,
-3.1634597778320312,
1.4422001838684082
],
[
-0.30964162945747375,
-0.6117006540298462,
1.4255520105361938
],
[
1.8151460886001587,
2.824040174484253,
0.25365859270095825
],
[
-1.6178261041641235,
2.5862138271331787,
1.1605674028396606
],
[
-0.5881274938583374,
-0.7103412747383118,
-0.07500828057527542
],
[
2.1175637245178223,
-1.7012662887573242,
0.17735177278518677
],
[
-0.17619508504867554,
1.6895877122879028,
-0.9590235948562622
],
[
-0.9007969498634338,
0.9757987856864929,
-0.6313966512680054
]
] |
[
[
38.7385368347168,
35.854766845703125,
5.811490058898926
],
[
35.854766845703125,
73.36734771728516,
-4.103208065032959
],
[
5.811490058898926,
-4.103208065032959,
22.14651870727539
]
] | true
| null | null | null | null | null | 5.55274
| 2.696451
| null |
CO_6251235718496357062327305
|
6251235718496357062327305199056929711543059188876295509875474400432109466750505902602986201347619593887725414101795843148521025559798723047366521755501046
|
11604359105601311174460233799122939566747655854359447776884635236590721704368136964250948532409673745759709022374201951832737126823536082913112978062266737
|
[
[
2.494204044342041,
-5.0683488845825195,
0
],
[
2.494204044342041,
3.571826934814453,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
2.5068109035491943,
-3.939389944076538,
4.024302959442139
],
[
2.843501091003418,
-4.3214640617370605,
12.35303783416748
],
[
1.902891993522644,
2.3978090286254883,
4.132175922393799
],
[
3.770656108856201,
-2.5873351097106934,
12.052351951599121
],
[
1.5540000200271606,
-1.8771140575408936,
4.192863941192627
],
[
1.1748390197753906,
-2.1555159091949463,
11.940852165222168
],
[
2.1168251037597656,
-0.00662099989131093,
3.802885055541992
],
[
2.6418509483337402,
-0.2897399961948395,
11.966758728027344
],
[
0.8437870144844055,
-0.36256998777389526,
6.126658916473389
],
[
1.015578031539917,
-0.54995197057724,
14.116313934326172
],
[
2.1253859996795654,
1.3871500492095947,
6.077810764312744
],
[
1.6933289766311646,
1.2859400510787964,
14.171141624450684
],
[
1.8524830341339111,
-3.2542850971221924,
6.265529155731201
],
[
2.440092086791992,
-2.6938540935516357,
14.272248268127441
],
[
2.8836610317230225,
-1.4684089422225952,
5.94999885559082
],
[
3.1599769592285156,
-0.6734979748725891,
14.152891159057617
],
[
2.678783893585205,
-4.589762210845947,
16.149045944213867
],
[
2.4638168811798096,
-4.4010539054870605,
8.021683692932129
],
[
3.4821839332580566,
-2.677396059036255,
0.08178500086069107
],
[
1.4654099941253662,
2.085314989089966,
8.231669425964355
],
[
3.4110710620880127,
1.3905500173568726,
15.912338256835938
],
[
1.3074610233306885,
-1.7695879936218262,
8.018439292907715
],
[
2.194791078567505,
-0.5361819863319397,
0.26389700174331665
],
[
2.4478230476379395,
-0.052393000572919846,
8.033555030822754
],
[
1.2275290489196777,
1.120358943939209,
1.8706549406051636
],
[
1.721331000328064,
0.7587640285491943,
10.053313255310059
],
[
3.0580029487609863,
2.053961992263794,
1.9744900465011597
],
[
3.052377939224243,
2.3798980712890625,
9.983743667602539
],
[
3.04286789894104,
-1.8383350372314453,
2.3995869159698486
],
[
2.70715594291687,
-1.4226200580596924,
9.9118070602417
],
[
3.965049982070923,
-0.05173199996352196,
1.9487589597702026
],
[
2.074784994125366,
-3.7510290145874023,
10.297426223754883
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_7_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1007547068149186600697699
|
10075470681491866006976994531392072397695526569178994921984973300875612907127414392341305061646257116561332859666644089211501758816138940567168061048520821
| 2025-04-16T17:19:09
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -214.92186
|
[
[
-0.9498322606086731,
-0.6858579516410828,
-0.3546130061149597
],
[
-0.9065465331077576,
-1.0107381343841553,
-0.004031360149383545
],
[
0.5174151659011841,
0.41831842064857483,
0.17740868031978607
],
[
0.5677388906478882,
0.7044246792793274,
0.04065648838877678
],
[
-0.15443046391010284,
-1.1729910373687744,
0.25769659876823425
],
[
0.2428610473871231,
-0.4507315754890442,
0.33879220485687256
],
[
0.7649142742156982,
0.7718235850334167,
0.02258642017841339
],
[
0.4570552408695221,
0.2774975895881653,
0.10800696909427643
],
[
-1.0151997804641724,
-0.1089378297328949,
-0.2448544055223465
],
[
-0.9716619253158569,
-0.8604970574378967,
-0.1701078563928604
],
[
0.7310996055603027,
-0.0824170783162117,
0.0978960394859314
],
[
0.636612057685852,
0.6294918656349182,
0.06009257957339287
],
[
-0.4266273081302643,
-0.7193180918693542,
0.058866288512945175
],
[
-0.7885251045227051,
-0.5910101532936096,
-0.05257134139537811
],
[
0.9120316505432129,
0.8791593909263611,
0.10068073123693466
],
[
1.1931995153427124,
0.624737560749054,
-0.16819781064987183
],
[
-0.6741858720779419,
-0.7567409873008728,
-0.03229627013206482
],
[
-1.0358853340148926,
-0.9826905131340027,
0.3078375458717346
],
[
0.15945091843605042,
0.6287379264831543,
0.05199331045150757
],
[
0.5252106189727783,
0.7171043753623962,
-0.30507782101631165
],
[
-0.4347052276134491,
-0.8794689178466797,
-0.20270958542823792
],
[
0.11441589891910553,
-1.163739800453186,
-0.35926035046577454
],
[
1.052441120147705,
0.5939273834228516,
0.07328055799007416
],
[
0.742874026298523,
0.7006919384002686,
-0.10595735162496567
],
[
0.0975235104560852,
-0.34568893909454346,
0.022663669660687447
],
[
-0.21026788651943207,
-0.22744706273078918,
0.18986141681671143
],
[
-0.5038940906524658,
1.2936820983886719,
0.21435445547103882
],
[
-0.4877687990665436,
1.0143574476242065,
-0.006994470022618771
],
[
0.10751879960298538,
-0.7569376230239868,
0.14061163365840912
],
[
0.10777370631694794,
-0.7346780300140381,
-0.053415678441524506
],
[
-0.18914498388767242,
1.1056602001190186,
-0.2932595908641815
],
[
-0.18036842346191406,
1.1707571744918823,
0.09032876789569855
]
] |
[
[
21.738475799560547,
48.64853286743164,
0.30488699674606323
],
[
48.64853286743164,
51.67485427856445,
-0.45058199763298035
],
[
0.30488699674606323,
-0.45058199763298035,
2.4454610347747803
]
] | true
| null | null | null | null | null | 1.460652
| 0.991732
| null |
CO_4876578585817666286515796
|
4876578585817666286515796947290060629238422144802634450328859813602768941064409970237719555410220942023825456145473345579822676359614793813624796882045989
|
9316482288369538065888388010163196250391620538065182529101623146251652690201251913045417251898847189678952171348954416147479889088146895728145850090546268
|
[
[
2.494204044342041,
-5.0683488845825195,
0
],
[
2.494204044342041,
3.571826934814453,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
2.447782039642334,
-4.445469856262207,
4.098447799682617
],
[
2.553201913833618,
-4.490540981292725,
12.254899978637695
],
[
3.8233020305633545,
-2.7588400840759277,
4.008993148803711
],
[
3.722388982772827,
-2.7031290531158447,
12.011940002441406
],
[
1.4412850141525269,
-1.9793579578399658,
4.150544166564941
],
[
1.3149240016937256,
-1.9594119787216187,
12.19364070892334
],
[
2.268841028213501,
0.018108999356627464,
3.90726900100708
],
[
2.382723093032837,
-0.04129600152373314,
12.008498191833496
],
[
1.1272430419921875,
-0.4710800051689148,
6.068242073059082
],
[
1.243391990661621,
-0.5435389876365662,
14.134320259094238
],
[
2.127027988433838,
1.4613800048828125,
6.07572078704834
],
[
2.031222105026245,
1.4524840116500854,
14.172473907470703
],
[
2.237370014190674,
-3.190303087234497,
6.0752949714660645
],
[
2.1845829486846924,
-3.0749731063842773,
14.17176342010498
],
[
3.2594690322875977,
-1.3205150365829468,
6.0341339111328125
],
[
3.3878719806671143,
-1.311290979385376,
14.15041446685791
],
[
2.592992067337036,
-4.56283712387085,
16.030637741088867
],
[
2.4612538814544678,
-4.483643054962158,
8.002701759338379
],
[
3.6346371173858643,
-2.6564109325408936,
0.10232199728488922
],
[
3.7706620693206787,
-2.7734529972076416,
8.18227481842041
],
[
1.2468639612197876,
-1.9467259645462036,
16.061491012573242
],
[
1.3854600191116333,
-1.9414520263671875,
7.994680881500244
],
[
2.359879970550537,
-0.1190899983048439,
0.156468003988266
],
[
2.319240093231201,
0.0018769999733194709,
8.183940887451172
],
[
1.2432680130004883,
0.9427279829978943,
2.0047850608825684
],
[
1.3080229759216309,
0.8612779974937439,
10.09696102142334
],
[
3.043426036834717,
2.273426055908203,
2.022589921951294
],
[
3.019505023956299,
2.277371883392334,
10.093640327453613
],
[
2.8619930744171143,
-1.6228059530258179,
2.106829881668091
],
[
2.828624963760376,
-1.5823630094528198,
10.073551177978516
],
[
4.062136173248291,
0.08528299629688263,
2.0075199604034424
],
[
4.123929023742676,
0.05779799818992615,
10.113024711608887
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_7_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1007545375117535138242689
|
10075453751175351382426896959535879948548109188530717129477190428143529666482704033645789050035535623973885936223966034679409570192544560504627214135426144
| 2025-04-16T21:17:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.358513
|
[
[
-10.647614479064941,
-8.905316352844238,
-20.70359230041504
],
[
-3.2438557147979736,
7.166348457336426,
7.859097480773926
],
[
2.3199353218078613,
-0.5753638744354248,
-0.8332518935203552
],
[
0.6855974197387695,
0.04124477878212929,
0.04341574013233185
],
[
-0.1715807318687439,
0.6784677505493164,
-0.014714590273797512
],
[
3.479811191558838,
-5.315672874450684,
5.565410614013672
],
[
0.6549476385116577,
1.89836847782135,
-1.0991096496582031
],
[
0.15822847187519073,
0.24017687141895294,
0.5749304890632629
],
[
0.2860375940799713,
-0.275824636220932,
0.061385419219732285
],
[
0.7485596537590027,
1.3526761531829834,
-0.6824935674667358
],
[
-0.007297609932720661,
0.09100641310214996,
-0.04526359960436821
],
[
-0.6161964535713196,
0.06169243901968002,
0.04419393837451935
],
[
-0.4244585931301117,
0.21018147468566895,
1.0183886289596558
],
[
0.06815575063228607,
-0.047717779874801636,
-0.45969510078430176
],
[
-0.15789394080638885,
0.14400626718997955,
0.6634010672569275
],
[
-0.5145429372787476,
-1.2760894298553467,
-1.2681771516799927
],
[
7.382347106933594,
4.512606143951416,
9.276876449584961
]
] |
[
[
19.830116271972656,
-1.3129299879074097,
11.007840156555176
],
[
-1.3129299879074097,
25.124893188476562,
11.312865257263184
],
[
11.007840156555176,
11.312865257263184,
46.62387466430664
]
] | true
| null | null | null | null | null | 24.926193
| 4.176614
| null |
CO_6939922133098400457073836
|
6939922133098400457073836558837555745507586461228572890973407861066787297132298052539545227531337315640893925642962861060198054809950583721267445302712923
|
4441133132889039748135785003198623997767501359173657859745215290846707912036985472679476573934701041663484332402059738390828651548853085384019391504490509
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
2.430866003036499,
4.3036789894104,
7.938520908355713
],
[
0.007422999944537878,
1.5260579586029053,
2.147113084793091
],
[
2.469468116760254,
0.05998099967837334,
0.027473999187350273
],
[
2.5035810470581055,
1.484794020652771,
2.0614171028137207
],
[
-1.2413289546966553,
2.152153968811035,
8.126683235168457
],
[
-1.1684470176696777,
3.6019539833068848,
2.0755159854888916
],
[
1.2785099744796753,
2.214576005935669,
8.136405944824219
],
[
1.1854089498519897,
3.580427885055542,
2.0711190700531006
],
[
2.4633610248565674,
4.332042217254639,
4.066216945648193
],
[
-0.034508999437093735,
1.3469799757003784,
6.111094951629639
],
[
-0.013047999702394009,
4.321555137634277,
4.096852779388428
],
[
2.5501890182495117,
1.4789270162582397,
6.102416038513184
],
[
-1.2313590049743652,
2.1384100914001465,
4.047511100769043
],
[
-1.2268849611282349,
3.6043050289154053,
6.1023969650268555
],
[
1.2897050380706787,
2.14780592918396,
4.06487512588501
],
[
1.2150269746780396,
3.6955440044403076,
6.15185022354126
],
[
0.4753890037536621,
0.4054279923439026,
0.9408389925956726
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdion_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1008029774166176505900699
|
10080297741661765059006991012108309204326022413484724156756225165424251767684168047981648281859361612725025640989735025013046755632596117643729870845592054
| 2025-04-16T16:31:33
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -106.378929
|
[
[
-1.50269615650177,
0.13724519312381744,
-1.4264581203460693
],
[
-1.8875349760055542,
-0.2507877051830292,
0.02313992939889431
],
[
0.03765159100294113,
1.1031001806259155,
0.09413771331310272
],
[
0.15693579614162445,
1.9933050870895386,
-0.14519095420837402
],
[
-1.0327370166778564,
-1.9534556865692139,
-0.6129091382026672
],
[
-0.28658822178840637,
-2.3898274898529053,
-0.6980604529380798
],
[
0.9007450342178345,
1.5302826166152954,
-0.09258206188678741
],
[
0.260599821805954,
1.1086958646774292,
-0.7427801489830017
],
[
-0.6195181012153625,
-0.8575851321220398,
0.653075635433197
],
[
-1.6502197980880737,
-1.484446406364441,
0.16408976912498474
],
[
1.0260838270187378,
1.6288416385650635,
0.16496926546096802
],
[
1.3159147500991821,
3.0228629112243652,
0.8553766012191772
],
[
0.06252074986696243,
-1.534740924835205,
0.9605361819267273
],
[
1.0183155536651611,
-1.0228486061096191,
0.19519391655921936
],
[
1.5624492168426514,
-0.04472094029188156,
0.3472864627838135
],
[
0.6381282210350037,
-0.9864866733551025,
0.2605055272579193
]
] |
[
[
7.9866251945495605,
19.197229385375977,
2.151561975479126
],
[
19.197229385375977,
30.559371948242188,
2.9142301082611084
],
[
2.151561975479126,
2.9142301082611084,
8.556098937988281
]
] | true
| null | null | null | null | null | 3.406024
| 1.869383
| null |
CO_5142893468782730636522428
|
5142893468782730636522428421773317676178960564535111155174142946203272786142914639772764300711389894471837640386140116374527033236208770589299846562043629
|
10359488590595838752477100524083447899766940880703021739060756632388408133382985135633215039564051917417829815861021818110640351920879810868613942368051656
|
[
[
2.500783920288086,
-5.081718921661377,
0
],
[
2.500783920288086,
3.5812489986419678,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.649027943611145,
-0.43223699927330017,
2.781033992767334
],
[
1.615051031112671,
-0.5556560158729553,
7.001023769378662
],
[
2.767225980758667,
1.3193930387496948,
3.2190239429473877
],
[
2.561306953430176,
1.246546983718872,
7.168490886688232
],
[
2.71747088432312,
-2.5334160327911377,
3.175020933151245
],
[
2.7409300804138184,
-2.510822057723999,
6.886481761932373
],
[
4.322044849395752,
-1.168328046798706,
3.0162758827209473
],
[
4.402623176574707,
-1.1875580549240112,
7.22381591796875
],
[
3.1154661178588867,
-3.8841030597686768,
0.895986020565033
],
[
0.795458972454071,
0.8912500143051147,
4.962672233581543
],
[
2.2726080417633057,
2.5317330360412598,
1.1251399517059326
],
[
2.0080549716949463,
2.492530107498169,
5.063220977783203
],
[
2.4553110599517822,
-1.5146969556808472,
0.8428220152854919
],
[
2.2165799140930176,
-0.909259021282196,
4.843706130981445
],
[
3.2023260593414307,
0.44935300946235657,
1.1222259998321533
],
[
3.6718509197235107,
0.6835489869117737,
5.206356048583984
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_7_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1007910615332987180523609
|
10079106153329871805236094600733286288969537714304124583987631586914963350557261816518407599582055650791277810287603256788761721112962806831268554764360885
| 2025-04-17T18:26:41
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -105.842476
|
[
[
-1.930801510810852,
2.4291129112243652,
0.590864896774292
],
[
-0.32861804962158203,
-1.7388461828231812,
0.12598443031311035
],
[
0.36304932832717896,
3.2942090034484863,
0.44671830534935
],
[
1.2376290559768677,
3.5029854774475098,
1.2817816734313965
],
[
3.1963531970977783,
-4.469991207122803,
0.5834819078445435
],
[
-1.8010671138763428,
0.3665846288204193,
-0.2771701216697693
],
[
1.3243125677108765,
-0.7061932682991028,
0.3516317903995514
],
[
2.330491781234741,
-2.034939765930176,
2.715235948562622
],
[
-3.3287954330444336,
1.020981788635254,
-2.487940788269043
],
[
-0.7778445482254028,
0.012195000424981117,
-0.4896278977394104
],
[
-1.0676671266555786,
0.7629278302192688,
0.6052628755569458
],
[
-1.2012380361557007,
0.5570605993270874,
-2.405595541000366
],
[
0.7082788348197937,
-2.204155445098877,
-0.06950481981039047
],
[
-0.2935085892677307,
-0.9484789967536926,
-0.24508312344551086
],
[
1.4503480195999146,
-0.27097755670547485,
-0.30174916982650757
],
[
0.11946821957826614,
0.42745622992515564,
-0.4232064485549927
]
] |
[
[
13.0722074508667,
-17.12881088256836,
5.175629138946533
],
[
-17.12881088256836,
34.03350067138672,
0.6621509790420532
],
[
5.175629138946533,
0.6621509790420532,
8.5420503616333
]
] | true
| null | null | null | null | null | 5.526115
| 2.506098
| null |
CO_4188405574329161202286911
|
4188405574329161202286911106787202787206344846210665488672720150450296124951136602539191709187501381588356911129081893762536717337019116092443369769740147
|
3802404817132599399203409913280645447454211011916690820669702485824676880669716352409483045730195357914930034189825478357974023656312019550153600623844676
|
[
[
2.4873640537261963,
-3.56203293800354,
0
],
[
2.4873640537261963,
5.054450988769531,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.2498600482940674,
-0.8966910243034363,
1.2315319776535034
],
[
3.156636953353882,
3.9226770401000977,
5.104427814483643
],
[
1.6852409839630127,
1.1531729698181152,
0.921330988407135
],
[
2.085937023162842,
1.434154987335205,
5.160974979400635
],
[
4.297362804412842,
2.30023193359375,
0.8697599768638611
],
[
2.4282689094543457,
-2.605117082595825,
5.149755001068115
],
[
3.5755789279937744,
0.06636600196361542,
0.967091977596283
],
[
3.1669669151306152,
-0.3198840022087097,
4.835118770599365
],
[
1.6779149770736694,
0.17748400568962097,
3.4146580696105957
],
[
1.4163360595703125,
0.0718109980225563,
7.037510871887207
],
[
2.9010190963745117,
2.61700701713562,
2.74623703956604
],
[
2.9289650917053223,
2.8775289058685303,
7.548803806304932
],
[
3.0351290702819824,
-1.3232699632644653,
2.7547669410705566
],
[
3.1536779403686523,
-1.2798240184783936,
7.1739301681518555
],
[
4.108985900878906,
0.9754210114479065,
3.2540230751037598
],
[
3.904670000076294,
0.9378340244293213,
6.842751979827881
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_6_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1007985412982636703954121
|
10079854129826367039541219615086251240733983056205970019094099505407140758158405942239429339105705292653757091127811225558357654273043697474615981724689434
| 2025-04-16T20:29:09
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -113.104889
|
[
[
0.5291975140571594,
-0.030106540769338608,
0.31476709246635437
],
[
0.2557257413864136,
-0.18406826257705688,
1.5744965076446533
],
[
0.16656184196472168,
-0.20234833657741547,
-0.39280304312705994
],
[
0.17097057402133942,
0.023322690278291702,
0.18321490287780762
],
[
0.3099280297756195,
-0.06099414825439453,
0.15308928489685059
],
[
-0.1913055032491684,
0.20238259434700012,
1.5544220209121704
],
[
-0.1905943751335144,
-0.03523069992661476,
-0.5694196224212646
],
[
0.8764433860778809,
0.5877701044082642,
-0.07239408046007156
],
[
0.06114798039197922,
-0.092536062002182,
0.031470611691474915
],
[
0.13480976223945618,
0.7387111783027649,
-0.6120283007621765
],
[
0.08378458768129349,
0.26771989464759827,
0.04760495945811272
],
[
-0.12021669745445251,
-0.05649659037590027,
0.19913633167743683
],
[
-1.0272966623306274,
-0.13707824051380157,
1.9587459564208984
],
[
0.5485031604766846,
-0.22130261361598969,
-0.7742502689361572
],
[
0.34734106063842773,
0.03936934843659401,
0.5106475353240967
],
[
-1.9342608451843262,
-0.9517107009887695,
-3.1434521675109863
],
[
-0.02111555077135563,
0.11281263828277588,
-0.9622570276260376
]
] |
[
[
18.390640258789062,
-2.2464120388031006,
3.4938149452209473
],
[
-2.2464120388031006,
22.18283462524414,
3.257338047027588
],
[
3.4938149452209473,
3.257338047027588,
28.844728469848633
]
] | true
| null | null | null | null | null | 3.811615
| 0.984314
| null |
CO_2855582241882353683094451
|
2855582241882353683094451561110922756288637562221644855349460291396448313477693148961654668929586030672741674857062025775684312296940969599858730790877736
|
4228780093384525121337443110121151885220153846684575355542766326400319597475667189754584830432361741455383965511295056907352118619925840165510890314409028
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
2.289670944213867,
4.146478176116943,
7.6475019454956055
],
[
-0.10069599747657776,
1.7070579528808594,
2.3261680603027344
],
[
2.528538942337036,
0.009766999632120132,
8.12881088256836
],
[
2.5226449966430664,
1.4649510383605957,
2.0516669750213623
],
[
-1.2482759952545166,
2.173029899597168,
8.132769584655762
],
[
-1.118183970451355,
3.4607648849487305,
2.207674026489258
],
[
1.2796690464019775,
2.2310218811035156,
8.101826667785645
],
[
1.2255070209503174,
3.6038761138916016,
2.0668749809265137
],
[
2.4934749603271484,
4.334911823272705,
4.068878173828125
],
[
-0.004629999864846468,
1.4341230392456055,
6.089508056640625
],
[
-0.0035689999349415302,
4.3393449783325195,
4.08054780960083
],
[
2.5158700942993164,
1.458387017250061,
6.106435775756836
],
[
3.7484259605407715,
2.1591711044311523,
4.102581024169922
],
[
-1.2332839965820312,
3.609292984008789,
6.083240032196045
],
[
1.2702569961547852,
2.165558099746704,
4.083533763885498
],
[
1.2036479711532593,
3.6195430755615234,
6.0572052001953125
],
[
0.5984830260276794,
0.4773409962654114,
1.0720750093460083
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdion_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1009836454202323315150771
|
10098364542023233151507710710325036536274945116135577060749867238581997542485024442167595004247427177760997989709129912387001791710174706408992733285394667
| 2025-04-16T15:14:06
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -210.298218
|
[
[
-0.0344180203974247,
-0.08746182173490524,
0.14585481584072113
],
[
0.03676576912403107,
-0.2536018490791321,
-0.024221209809184074
],
[
0.2722850441932678,
-0.09467127174139023,
0.27259787917137146
],
[
0.23867762088775635,
0.024818340316414833,
-0.17847876250743866
],
[
0.05563582852482796,
0.02550153061747551,
-0.0987497866153717
],
[
-0.009465700015425682,
0.16380147635936737,
0.1776643544435501
],
[
0.09132996201515198,
-0.03369380161166191,
-0.15862302482128143
],
[
-0.030809549614787102,
0.14232562482357025,
-0.32245463132858276
],
[
0.19966217875480652,
0.36265942454338074,
0.14315848052501678
],
[
-0.4471251368522644,
0.07217507064342499,
0.05598584935069084
],
[
-0.5028854012489319,
-0.1816898137331009,
0.12495973706245422
],
[
0.2276533842086792,
-0.07147827744483948,
-0.16347691416740417
],
[
-0.1588265597820282,
0.36640793085098267,
-0.1720094233751297
],
[
-0.32576560974121094,
-0.21966777741909027,
0.051194000989198685
],
[
0.04036996141076088,
0.405541330575943,
-0.2813732922077179
],
[
-0.16923436522483826,
0.11101587861776352,
-0.19676436483860016
],
[
0.3239959180355072,
0.23371784389019012,
-0.030878109857439995
],
[
0.10849691182374954,
0.016445260494947433,
0.37283140420913696
],
[
0.32880401611328125,
0.005650170147418976,
0.6405823826789856
],
[
0.11360572278499603,
-0.18858954310417175,
0.2480395883321762
],
[
0.3176128566265106,
0.03262684866786003,
-0.2198360562324524
],
[
0.05295152962207794,
-0.01423322968184948,
0.014727599918842316
],
[
0.33775585889816284,
0.3041768968105316,
-0.14010292291641235
],
[
0.010935249738395214,
0.10779476910829544,
-0.05759010091423988
],
[
-0.1362079530954361,
-0.024987470358610153,
0.2109605222940445
],
[
-0.07522525638341904,
-0.057437680661678314,
-0.35785016417503357
],
[
-0.1819358915090561,
-0.28416427969932556,
0.1853024959564209
],
[
-0.0338737815618515,
-0.13026446104049683,
-0.19921553134918213
],
[
-0.4684043228626251,
-0.030829520896077156,
0.03049282915890217
],
[
-0.36595043540000916,
-0.23036418855190277,
0.02333145961165428
],
[
0.0700133889913559,
-0.15072110295295715,
-0.09601637721061707
],
[
0.11273802816867828,
-0.32019805908203125,
-0.000024270000722026452
]
] |
[
[
-77.68372344970703,
-0.7714380025863647,
1.6841880083084106
],
[
-0.7714380025863647,
-75.495849609375,
0.10102800279855728
],
[
1.6841880083084106,
0.10102800279855728,
-64.69695281982422
]
] | true
| null | null | null | null | null | 0.720062
| 0.341642
| null |
CO_2438618560998269521626693
|
2438618560998269521626693272643958376737445227702125682367912111625229595956748145834186115829312264970596454817756261866941370359983684537506678462468704
|
9991166000794490237091311138139965648467797970486681316372396419833330482707557951753138436487465517295383448652613464241586596112987562260697489708431385
|
[
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
6.100175857543945,
0.07602100074291229,
3.9974350929260254
],
[
6.218300819396973,
-0.04157600179314613,
12.215697288513184
],
[
4.044153213500977,
-1.7849080562591553,
3.8385870456695557
],
[
4.093728065490723,
-1.8763560056686401,
12.061565399169922
],
[
4.476841926574707,
1.9733190536499023,
4.186629772186279
],
[
4.484752178192139,
1.8256080150604248,
12.174884796142578
],
[
2.3646810054779053,
0.21102799475193024,
4.026650905609131
],
[
2.550636053085327,
0.1069289967417717,
12.214810371398926
],
[
0.9776830077171326,
-0.6402289867401123,
6.024023056030273
],
[
1.4645969867706299,
-0.8034449815750122,
14.138875007629395
],
[
2.653656005859375,
1.8421299457550049,
5.950563907623291
],
[
2.477489948272705,
1.9961450099945068,
14.18135929107666
],
[
3.077054977416992,
-2.727592945098877,
6.1588568687438965
],
[
3.089797019958496,
-2.6705660820007324,
14.082910537719727
],
[
4.26472282409668,
-0.4321900010108948,
6.168607234954834
],
[
4.205113887786865,
-0.1905750036239624,
14.23767375946045
],
[
5.998834133148193,
-0.34393200278282166,
15.997915267944336
],
[
6.059068202972412,
0.04023199900984764,
8.077322006225586
],
[
4.020064830780029,
-2.0072860717773438,
16.094806671142578
],
[
4.439787864685059,
-1.9057079553604126,
8.193026542663574
],
[
4.031772136688232,
1.7661340236663818,
16.168291091918945
],
[
4.168706893920898,
1.9508789777755737,
7.985702991485596
],
[
2.2675349712371826,
-0.14345000684261322,
0.09716600179672241
],
[
2.4472150802612305,
-0.1390800029039383,
8.012781143188477
],
[
0.9280790090560913,
0.6043059825897217,
1.9516830444335938
],
[
1.2587100267410278,
0.6127899885177612,
10.235248565673828
],
[
3.0208380222320557,
2.722691059112549,
2.043242931365967
],
[
3.0720560550689697,
2.7085421085357666,
10.236907005310059
],
[
2.521008014678955,
-1.7524410486221313,
1.9850269556045532
],
[
2.663965940475464,
-1.7150219678878784,
9.996585845947266
],
[
4.188591003417969,
0.32843101024627686,
2.155586004257202
],
[
4.110713958740234,
0.4091709852218628,
10.031469345092773
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_0_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1009873388368734965642011
|
10098733883687349656420115883521974148184969094490082654583995415888456810190302726449230940719343623952623469588554947631619190780995202881224712680402174
| 2025-04-16T21:27:46
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -112.427872
|
[
[
-0.8725162148475647,
2.145209312438965,
3.4939892292022705
],
[
-0.7298790216445923,
0.008718029595911503,
0.33904868364334106
],
[
0.47261786460876465,
-0.9058104753494263,
-0.35335198044776917
],
[
-0.10970017313957214,
0.2043883055448532,
-0.15549145638942719
],
[
0.8463913202285767,
-0.5528756380081177,
1.9076488018035889
],
[
0.02935015968978405,
0.17157548666000366,
-0.07957517355680466
],
[
-0.23393729329109192,
0.04856561869382858,
0.3352138102054596
],
[
0.6078686118125916,
0.45237454771995544,
-0.433730810880661
],
[
1.177131175994873,
2.32673716545105,
-2.5644593238830566
],
[
0.45759108662605286,
1.6459414958953857,
-0.18241828680038452
],
[
0.19799700379371643,
-0.1536998152732849,
-0.27673041820526123
],
[
-1.0818887948989868,
-1.3459922075271606,
0.7104368209838867
],
[
-0.01128400955349207,
0.09776145964860916,
-0.07761114090681076
],
[
0.058664798736572266,
-0.7754336595535278,
-0.49666956067085266
],
[
-2.412018060684204,
-2.3539788722991943,
-3.2633142471313477
],
[
1.5621119737625122,
-1.0992192029953003,
-0.8217202425003052
],
[
0.04105842113494873,
0.08506131172180176,
1.9199780225753784
]
] |
[
[
18.051122665405273,
0.8829659819602966,
4.312057971954346
],
[
0.8829659819602966,
22.381122589111328,
2.121628999710083
],
[
4.312057971954346,
2.121628999710083,
33.72534942626953
]
] | true
| null | null | null | null | null | 4.691297
| 1.608772
| null |
CO_1075302464199483325510979
|
10753024641994833255109793872607279009952687103728251874617558007835891634368831976644637864643124141424356264000300243281669141919108507404593996553407111
|
12559524764781333115544228447818683851918600429417451229648070304992737768554295850904272329390212341351869204979588781539775961014559974174655938816915901
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
-0.03083300031721592,
1.5661940574645996,
2.0675230026245117
],
[
0.07202000170946121,
4.302970886230469,
0.00317499996162951
],
[
2.4406790733337402,
1.5326590538024902,
2.0805869102478027
],
[
-1.2682210206985474,
2.223526954650879,
0.03471200168132782
],
[
-1.1523319482803345,
3.4800870418548584,
2.1646978855133057
],
[
1.3074049949645996,
2.239003896713257,
8.11180591583252
],
[
1.2647629976272583,
3.647325038909912,
2.0521628856658936
],
[
2.4311370849609375,
4.300734043121338,
4.10211706161499
],
[
-0.03275600075721741,
1.507707953453064,
6.037682056427002
],
[
-0.048285000026226044,
4.2079758644104,
4.081737041473389
],
[
2.4878029823303223,
1.4204950332641602,
6.137946128845215
],
[
-1.1981990337371826,
2.206244945526123,
4.074303150177002
],
[
-1.206318974494934,
3.566786050796509,
6.057631015777588
],
[
1.291519045829773,
2.147135019302368,
4.065375804901123
],
[
1.2068909406661987,
3.4789719581604004,
5.947388172149658
],
[
0.4937700033187866,
0.2480279952287674,
0.7719020247459412
],
[
4.601859092712402,
0.07632499933242798,
7.321252822875977
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbP_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1009749922907750435789889
|
10097499229077504357898894485507719936211986894165876526757115097842367588818371913571730308496454649986187849937348257692129147694290478515999551160926216
| 2025-04-17T17:56:16
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -106.281097
|
[
[
0.5971093773841858,
-0.10108058899641037,
-0.6948655247688293
],
[
-0.375370591878891,
0.42673036456108093,
-0.05667876824736595
],
[
0.2960292100906372,
-0.18897725641727448,
-0.5903159976005554
],
[
0.1351453810930252,
-0.03663951903581619,
-0.7599093317985535
],
[
0.0985434502363205,
0.027170050889253616,
-0.5491224527359009
],
[
0.01873566024005413,
0.058978889137506485,
-0.6332863569259644
],
[
-0.6993485689163208,
-0.3925338089466095,
-0.5210521817207336
],
[
-0.04147297888994217,
-0.4206284284591675,
-0.5733128190040588
],
[
-0.06823278963565826,
0.38615137338638306,
0.683464765548706
],
[
0.002868969924747944,
0.17785395681858063,
0.6651003956794739
],
[
-0.17305773496627808,
-0.0016665300354361534,
0.43417948484420776
],
[
-0.7593705058097839,
-0.38186365365982056,
0.26521480083465576
],
[
-0.13429409265518188,
0.15190520882606506,
0.4912071228027344
],
[
1.2204630374908447,
0.08604767173528671,
0.2761135697364807
],
[
0.33053797483444214,
0.04663965106010437,
0.6452834010124207
],
[
-0.4482544958591461,
0.1617894470691681,
0.9178504347801208
]
] |
[
[
-10.822465896606445,
0.2559199929237366,
-0.9430140256881714
],
[
0.2559199929237366,
-10.455607414245605,
-1.0787179470062256
],
[
-0.9430140256881714,
-1.0787179470062256,
-16.132097244262695
]
] | true
| null | null | null | null | null | 1.254262
| 0.762288
| null |
CO_6748746180158130996237211
|
6748746180158130996237211182206723403573665529113679393136913925416267597039723999367514757795318771284031762869218985579546525045815088329954306644278078
|
13240800225406901797138396168694249732380429128678987253475509177591389346789201251300126467804779557720178869384636299479550400360834500672409940825981468
|
[
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
10.486660957336426
]
] |
[
[
1.1651999950408936,
-0.6845980286598206,
3.033545970916748
],
[
1.3767609596252441,
-0.7626540064811707,
7.085413932800293
],
[
2.4051759243011475,
1.4943499565124512,
3.0174949169158936
],
[
2.48701810836792,
1.509564995765686,
7.222280979156494
],
[
2.4469640254974365,
-2.837714910507202,
2.9757649898529053
],
[
2.5635390281677246,
-2.8766539096832275,
7.160196781158447
],
[
3.78486704826355,
-0.644877016544342,
3.007642984390259
],
[
3.8196029663085938,
-0.5867559909820557,
7.159812927246094
],
[
1.2171030044555664,
0.5645830035209656,
0.8726469874382019
],
[
1.2776720523834229,
0.742775022983551,
5.054484844207764
],
[
2.5084879398345947,
2.8202478885650635,
0.9330369830131531
],
[
2.5590689182281494,
2.933779001235962,
5.1382598876953125
],
[
2.545267105102539,
-1.57020103931427,
0.9217519760131836
],
[
2.4052209854125977,
-1.4604029655456543,
5.054471015930176
],
[
3.651365041732788,
0.6570249795913696,
0.9075139760971069
],
[
3.7992420196533203,
0.7015330195426941,
4.988976955413818
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_4_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4977080947056817910328114
|
4977080947056817910328114308038136717304045505539430338624738027592570573583260374453410489455242722621610496407730310713483742261992452108947101016691841
| 2025-04-16T18:54:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -177.793716
|
[
[
2.2277731895446777,
0.13187766075134277,
-0.163981094956398
],
[
1.9810456037521362,
0.1585237681865692,
-0.19098110496997833
],
[
3.3926174640655518,
0.19124391674995422,
0.0552833192050457
],
[
3.3688158988952637,
0.431660920381546,
0.22742561995983124
],
[
0.6223078966140747,
0.23925450444221497,
-0.12756474316120148
],
[
0.20736901462078094,
0.09027528017759323,
0.15746258199214935
],
[
1.1419438123703003,
0.49472907185554504,
-0.22431199252605438
],
[
1.5469486713409424,
0.3778994381427765,
-0.2260773628950119
],
[
2.9381582736968994,
-0.32155337929725647,
-0.3144396245479584
],
[
2.908717632293701,
-0.314043790102005,
-0.33073747158050537
],
[
2.7173006534576416,
-0.3916859030723572,
0.2638806402683258
],
[
2.5676515102386475,
-0.30707937479019165,
-0.08084548264741898
],
[
1.1077184677124023,
-0.20508979260921478,
0.5696070194244385
],
[
1.131615400314331,
0.29312390089035034,
0.30216529965400696
],
[
0.887281596660614,
-0.6370118260383606,
0.004677840042859316
],
[
0.7009693384170532,
-0.1876543164253235,
0.12937545776367188
],
[
-0.30074435472488403,
-0.32040154933929443,
-0.09694518148899078
],
[
-0.44000303745269775,
-0.18329089879989624,
0.04979554936289787
],
[
-1.0856420993804932,
-0.49112921953201294,
-0.0886528491973877
],
[
-1.1192063093185425,
-0.33023276925086975,
-0.16454267501831055
],
[
-1.9191179275512695,
-0.17363621294498444,
-0.1921834647655487
],
[
-2.0391058921813965,
-0.3113320767879486,
-0.2998400330543518
],
[
-2.9025628566741943,
-0.4993152916431427,
0.31184452772140503
],
[
-3.010678291320801,
-0.5510015487670898,
0.15072421729564667
],
[
-0.9149861931800842,
0.6189942359924316,
0.3266817033290863
],
[
-0.9825266003608704,
0.8716781735420227,
0.38512471318244934
],
[
-0.9889458417892456,
0.443663090467453,
0.054347071796655655
],
[
-1.2969547510147095,
-0.2514635920524597,
0.06495875865221024
],
[
-3.0405309200286865,
0.3897172808647156,
-0.38843318819999695
],
[
-2.850951671600342,
0.29758501052856445,
-0.3870880603790283
],
[
-3.114617347717285,
0.17208606004714966,
0.122487373650074
],
[
-3.4411792755126953,
0.2735157012939453,
0.09974805265665054
]
] |
[
[
256.2549743652344,
-0.0006360000115819275,
-0.005504999775439501
],
[
-0.0006360000115819275,
272.7109680175781,
0.013910000212490559
],
[
-0.005504999775439501,
0.013910000212490559,
272.0841369628906
]
] | true
| null | null | null | null | null | 3.453473
| 1.914403
| null |
CO_3137528938263074403552559
|
3137528938263074403552559869417137810168438679442127567886048755611736864467742591536900892052153422697185807821073513950371199060246836450541278485049276
|
5382411036281949425636957079011909327987982252117536453163174078405068077647862943527218624843180109596628622129940990052547381824052316857892685989518941
|
[
[
4.929472923278809,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.7259669899940491,
0.03938499838113785,
7.037808895111084
],
[
0.7804570198059082,
0.01728699915111065,
3.507185935974121
],
[
0.6816719770431519,
3.546444892883301,
0.005452999845147133
],
[
0.6795889735221863,
3.5365068912506104,
3.5184569358825684
],
[
3.2612109184265137,
0.015598000027239323,
7.02692985534668
],
[
3.2516119480133057,
0.028325000777840614,
3.5029189586639404
],
[
3.239777088165283,
3.5361969470977783,
0.016383999958634377
],
[
3.2331109046936035,
3.519706964492798,
3.538055896759033
],
[
0.6966729760169983,
1.7168790102005005,
1.7678730487823486
],
[
0.7033489942550659,
1.7525360584259033,
5.296113967895508
],
[
0.720242977142334,
5.257083892822266,
1.7712459564208984
],
[
0.735027015209198,
5.280077934265137,
5.29083776473999
],
[
3.227415084838867,
1.7386709451675415,
1.7344069480895996
],
[
3.2306020259857178,
1.7403960227966309,
5.25932502746582
],
[
3.254365921020508,
5.254330158233643,
1.764327049255371
],
[
3.2636160850524902,
5.2688422203063965,
5.297778129577637
],
[
2.0220789909362793,
7.0105719566345215,
1.7307089567184448
],
[
2.0239601135253906,
7.028048038482666,
5.279851913452148
],
[
2.026134967803955,
3.502445936203003,
1.7736849784851074
],
[
2.0343849658966064,
3.5164599418640137,
5.2979559898376465
],
[
4.52629280090332,
7.00258207321167,
1.7680250406265259
],
[
4.546154975891113,
7.033017158508301,
5.257884979248047
],
[
4.565125942230225,
3.4916269779205322,
1.7602980136871338
],
[
4.572813987731934,
3.5233089923858643,
5.282960891723633
],
[
2.032399892807007,
1.7764129638671875,
7.021166801452637
],
[
2.0283679962158203,
1.773408055305481,
3.4968481063842773
],
[
2.0405049324035645,
5.290645122528076,
0.010494999587535858
],
[
2.073848009109497,
5.295300006866455,
3.5305449962615967
],
[
4.563240051269531,
1.780465006828308,
0.01016900036484003
],
[
4.5748820304870605,
1.7547249794006348,
3.5345840454101562
],
[
4.595302104949951,
5.324419975280762,
0.007521999999880791
],
[
4.595065116882324,
5.321956157684326,
3.533752918243408
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_1_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4988816713351532770343644
|
4988816713351532770343644412486864783673085927482164391766157073959470253888164286274748099023746474361884006600126852318953215143174279700703403312794385
| 2025-04-16T18:34:37
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -40.41193
|
[
[
-0.9081716537475586,
1.4015885591506958,
-0.5162946581840515
],
[
0.4466663897037506,
0.8055334091186523,
0.18681885302066803
],
[
-4.291097164154053,
0.8887145519256592,
1.721238136291504
],
[
0.0651802197098732,
-1.1063401699066162,
-0.10703147202730179
],
[
1.0110177993774414,
0.6173610091209412,
0.007161629851907492
],
[
0.19874565303325653,
-0.2869272828102112,
-0.6131047606468201
],
[
4.114580154418945,
-2.82792067527771,
-0.9579470157623291
],
[
-0.6373809576034546,
0.5075790882110596,
0.27957698702812195
]
] |
[
[
7.712057113647461,
-2.5246191024780273,
-2.4291958808898926
],
[
-2.5246191024780273,
-4.245388984680176,
-0.8004400134086609
],
[
-2.4291958808898926,
-0.8004400134086609,
-16.71007537841797
]
] | true
| null | null | null | null | null | 5.083755
| 2.043089
| null |
CO_9729740459385939114154071
|
972974045938593911415407165035657290805745243302990009017249426156474753674135353908755958491184064683202415001055750149044504218092697007417015780035579
|
12362049734929407980898315451771292445065201549176918831026061631172795053545482276613178718397187416050956349272677062062879908724866493876479382498154867
|
[
[
7.513999938964844,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
0.5093579888343811,
5.726171016693115,
5.2954888343811035
],
[
0.9221940040588379,
5.192913055419922,
3.1038711071014404
],
[
0.4750570058822632,
3.7181339263916016,
0.33447399735450745
],
[
0.12231999635696411,
3.270340919494629,
3.062664031982422
],
[
2.479891061782837,
5.2314019203186035,
5.613860130310059
],
[
2.742664098739624,
0.3643459975719452,
2.505239963531494
],
[
2.1678519248962402,
3.0392680168151855,
5.718379974365234
],
[
2.1406641006469727,
2.3574249744415283,
3.266021966934204
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_0_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4988871728887615191377177
|
4988871728887615191377177554310352336516945347738155539836324359638784314974178207626189549002259320054725541017257126216312984657773006939054066180369835
| 2025-04-16T21:44:51
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -103.43512
|
[
[
0.4028954803943634,
0.18582430481910706,
-0.45580315589904785
],
[
0.5748612284660339,
0.35759085416793823,
0.7316250205039978
],
[
0.22920925915241241,
0.10138402134180069,
0.43335023522377014
],
[
0.17421334981918335,
-0.07224713265895844,
-0.1259573996067047
],
[
0.7077444195747375,
-0.11675024032592773,
-0.07418663799762726
],
[
-0.2139284312725067,
0.45858243107795715,
-0.5895930528640747
],
[
-0.6997753381729126,
-1.052550196647644,
-0.3499685525894165
],
[
0.08400484919548035,
-0.21868614852428436,
-0.116100013256073
],
[
-0.37204408645629883,
0.348453551530838,
0.10212954878807068
],
[
-0.47701296210289,
0.6152318120002747,
0.5179111957550049
],
[
-0.48374029994010925,
0.5131992697715759,
-0.1704387068748474
],
[
-1.8758866786956787,
-1.6446183919906616,
-0.26790961623191833
],
[
0.14720770716667175,
-0.1844937950372696,
-0.1764177531003952
],
[
1.9026503562927246,
-0.3880848288536072,
-0.36016738414764404
],
[
0.7172467112541199,
0.07209333777427673,
0.31758373975753784
],
[
-0.8180870413780212,
1.0252336263656616,
0.5832813382148743
]
] |
[
[
-17.815628051757812,
-1.7601239681243896,
-1.5257940292358398
],
[
-1.7601239681243896,
-15.817962646484375,
-0.26141899824142456
],
[
-1.5257940292358398,
-0.26141899824142456,
-22.86911964416504
]
] | true
| null | null | null | null | null | 2.509083
| 0.913356
| null |
CO_1195412353676331510605004
|
11954123536763315106050047145662913845814889931719229925958947726421198212892717288306228208229832975509936089165569883525197060452738455545224099788962573
|
287627648855838763034042079675802958182309808240212588817378043026452467515094926692595066777652790874339559840884367525726903533027294811849826982365643
|
[
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
10.486660957336426
]
] |
[
[
1.1326340436935425,
-0.42694300413131714,
2.729814052581787
],
[
1.486212968826294,
-0.787447988986969,
7.159825801849365
],
[
2.3713231086730957,
1.7714970111846924,
3.196429967880249
],
[
2.602257013320923,
1.6048640012741089,
8.083539962768555
],
[
2.2734038829803467,
-2.6314830780029297,
2.666172981262207
],
[
2.8666510581970215,
-2.8888421058654785,
7.261083126068115
],
[
3.790750026702881,
-0.3442850112915039,
3.092833995819092
],
[
3.9214799404144287,
-0.4326080083847046,
7.5872650146484375
],
[
1.2314640283584595,
0.2708739936351776,
0.25499600172042847
],
[
1.2729519605636597,
0.7487580180168152,
4.928062915802002
],
[
2.6026930809020996,
2.3533759117126465,
0.9490730166435242
],
[
2.511324882507324,
3.140410900115967,
5.523918151855469
],
[
2.5354390144348145,
-1.7819210290908813,
0.5754250288009644
],
[
2.0608129501342773,
-1.4982930421829224,
4.799496173858643
],
[
3.640510082244873,
0.2978360056877136,
0.5126330256462097
],
[
3.7126450538635254,
0.6042060256004333,
5.212728023529053
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_4_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4995701263144361834414268
|
4995701263144361834414268374465295003196009631904334817408128175623544892704503771005085286449779795854522984701194106393857527027492386638476118635363129
| 2025-04-16T18:01:36
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -96.349609
|
[
[
0.6152740120887756,
-0.46836695075035095,
-1.019331455230713
],
[
0.7181642055511475,
-1.0335516929626465,
1.6009414196014404
],
[
-0.0389450304210186,
0.0012902700109407306,
-0.14600293338298798
],
[
2.399129867553711,
2.2240426540374756,
0.21780318021774292
],
[
0.38819965720176697,
2.0992283821105957,
-2.2237184047698975
],
[
-0.47263264656066895,
1.2293354272842407,
0.397582083940506
],
[
-1.9823694229125977,
0.8655487895011902,
0.5694405436515808
],
[
-0.9468091726303101,
-2.57192063331604,
-0.21770089864730835
],
[
0.7165723443031311,
-1.110357403755188,
0.23015755414962769
],
[
-1.2864723205566406,
0.9582511782646179,
-1.262239694595337
],
[
-0.1267496645450592,
0.3213326632976532,
1.2390007972717285
],
[
-1.1301305294036865,
-2.138005018234253,
0.05686718970537186
],
[
0.26474589109420776,
0.21422319114208221,
-0.6337229013442993
],
[
1.1075630187988281,
-0.42793434858322144,
0.014357909560203552
],
[
-0.2683827877044678,
0.030587410554289818,
0.9839349389076233
],
[
0.043332669883966446,
-0.19330710172653198,
0.19222429394721985
]
] |
[
[
-24.06392478942871,
-0.5079630017280579,
1.815134048461914
],
[
-0.5079630017280579,
-22.618318557739258,
0.4321250021457672
],
[
1.815134048461914,
0.4321250021457672,
-28.161184310913086
]
] | true
| null | null | null | null | null | 3.278663
| 1.655073
| null |
CO_7465611341160371045767421
|
7465611341160371045767421975183121043474196591566153197054164424828751084499710114437098074515083476057273851002254309234572171945537789210565432678527360
|
10894310085253832360256147292625216780188754099893368387819489419980842321281763258585337019352602400173588273170436005388266762418488739304049034139427045
|
[
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
10.486660957336426
]
] |
[
[
1.7502399682998657,
0.5828750133514404,
7.473203182220459
],
[
0.28849300742149353,
2.7281808853149414,
7.241826057434082
],
[
0.21481700241565704,
3.6376240253448486,
9.432762145996094
],
[
-0.1586800068616867,
1.6204860210418701,
3.2002460956573486
],
[
-0.029569000005722046,
3.5220859050750732,
5.3289008140563965
],
[
2.505424976348877,
3.345457077026367,
5.779293060302734
],
[
2.688293933868408,
1.7088619470596313,
3.2293460369110107
],
[
1.3804130554199219,
4.184327125549316,
2.7514801025390625
],
[
2.5648229122161865,
2.8840670585632324,
8.387545585632324
],
[
4.345380783081055,
0.5410280227661133,
8.021509170532227
],
[
0.910040020942688,
1.2578890323638916,
9.404646873474121
],
[
3.865523099899292,
1.6343510150909424,
5.455077171325684
],
[
2.620820999145508,
3.878887891769409,
0.891556978225708
],
[
1.1366679668426514,
1.4090800285339355,
5.178197860717773
],
[
-0.3684360086917877,
2.043576955795288,
0.6476010084152222
],
[
-1.2071959972381592,
4.00458288192749,
3.0834240913391113
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_4_1800_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4997907482167039702270274
|
4997907482167039702270274767554113073647263972182758790202886191204180431265906158845019491599018607682541122127783529009743465155481796740907133365592858
| 2025-04-16T21:57:13
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -215.35524
|
[
[
0.5487843751907349,
0.22610747814178467,
-1.988416314125061
],
[
-0.16530896723270416,
-0.2806113660335541,
1.6436171531677246
],
[
-0.00635385001078248,
-0.05049892142415047,
-1.113890290260315
],
[
-0.32124918699264526,
0.6351993680000305,
0.32255956530570984
],
[
0.011154900304973125,
0.02868334949016571,
-1.6806511878967285
],
[
0.7453160285949707,
0.17757393419742584,
0.9309166073799133
],
[
0.47169169783592224,
0.23096191883087158,
-1.8264521360397339
],
[
-0.4494376480579376,
-0.7822070717811584,
1.453108549118042
],
[
0.2918283939361572,
0.25998246669769287,
-1.5785720348358154
],
[
-0.535459578037262,
-0.3403245806694031,
2.1864988803863525
],
[
0.15950901806354523,
-0.6566088795661926,
-0.7845275402069092
],
[
0.09105826914310455,
0.271226167678833,
1.2831934690475464
],
[
0.8222231268882751,
-0.19391746819019318,
-0.6298986673355103
],
[
0.3665946424007416,
0.18308819830417633,
1.306253433227539
],
[
0.747905433177948,
0.22648750245571136,
-1.7741076946258545
],
[
-0.47300875186920166,
0.15686047077178955,
2.031553030014038
],
[
0.1741189956665039,
-0.5897916555404663,
-1.6068397760391235
],
[
-0.4963321387767792,
-0.9856641888618469,
2.528371572494507
],
[
-0.22637610137462616,
-0.3945697844028473,
-0.8072402477264404
],
[
0.4586993455886841,
0.09987442940473557,
1.6743439435958862
],
[
-0.7213338017463684,
-0.027698170393705368,
-0.7466895580291748
],
[
-0.3766125440597534,
0.41901177167892456,
1.9008382558822632
],
[
0.3431241512298584,
0.050609808415174484,
-1.6421183347702026
],
[
0.03954754024744034,
-0.21076029539108276,
1.3689024448394775
],
[
-0.18674682080745697,
-0.17451688647270203,
-1.6812262535095215
],
[
0.35902777314186096,
1.2463574409484863,
0.20955604314804077
],
[
0.10006283968687057,
0.4293133020401001,
-1.4281744956970215
],
[
-0.9170264601707458,
0.35740554332733154,
1.4724332094192505
],
[
-0.14947788417339325,
0.21801261603832245,
-1.185971736907959
],
[
-0.7879534959793091,
-0.27059274911880493,
1.303023338317871
],
[
-0.17487606406211853,
-0.12887902557849884,
-1.61173677444458
],
[
0.25700703263282776,
-0.13057681918144226,
0.47108253836631775
]
] |
[
[
33.342742919921875,
-0.007817000150680542,
-17.80385398864746
],
[
-0.007817000150680542,
31.60153579711914,
-0.7116219997406006
],
[
-17.80385398864746,
-0.7116219997406006,
35.23946762084961
]
] | true
| null | null | null | null | null | 2.758721
| 1.540658
| null |
CO_4325041035736611916326663
|
4325041035736611916326663261238423610285351615013932233101430532965291717425183689723861404218807785388026049717377220029784960447609718102954760810418853
|
9421879979675400435790945969462037086879447257192297671775451984626654940489312694236884835405972780472629376490039070778434541938161522926037933216217940
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
-2.11263108253479,
0,
7.0421037673950195
]
] |
[
[
6.940237998962402,
7.020209789276123,
0.30692198872566223
],
[
0.0442809984087944,
0.0009640000062063336,
3.361464023590088
],
[
6.949785232543945,
3.525239944458008,
0.2613210082054138
],
[
0.05865100026130676,
3.492990016937256,
3.47005295753479
],
[
3.4622020721435547,
7.020227909088135,
0.30674898624420166
],
[
3.518894910812378,
0.0009239999926649034,
3.3753180503845215
],
[
3.431057929992676,
3.5152790546417236,
0.3277760148048401
],
[
3.566096067428589,
3.550417900085449,
3.3946828842163086
],
[
-0.03687300160527229,
1.7686909437179565,
1.8974519968032837
],
[
0.08915500342845917,
1.7619390487670898,
4.952213764190674
],
[
-0.03386100009083748,
5.303361892700195,
1.8760110139846802
],
[
0.09290800243616104,
5.2724761962890625,
5.017043113708496
],
[
3.4250590801239014,
1.7803759574890137,
1.83672297000885
],
[
3.5764739513397217,
1.7449640035629272,
4.991306781768799
],
[
3.4550209045410156,
5.272770881652832,
1.906972050666809
],
[
3.618422031402588,
5.284613132476807,
4.965456962585449
],
[
1.7185180187225342,
0.03964800015091896,
1.8708560466766357
],
[
1.8564820289611816,
0.05768200010061264,
4.922019004821777
],
[
1.7131240367889404,
3.535691022872925,
1.8781689405441284
],
[
1.808627963066101,
3.498708963394165,
4.9980387687683105
],
[
5.286471843719482,
0.01382800005376339,
1.8733279705047607
],
[
5.386437892913818,
7.01760196685791,
4.944890022277832
],
[
5.250708103179932,
3.524301052093506,
1.9270440340042114
],
[
5.337547779083252,
3.540893077850342,
5.011268138885498
],
[
1.6793420314788818,
1.790552020072937,
0.2728959918022156
],
[
1.7782670259475708,
1.7036739587783813,
3.436640977859497
],
[
1.678341031074524,
5.23773193359375,
0.2858459949493408
],
[
1.8335200548171997,
5.257370948791504,
3.401607036590576
],
[
5.225008010864258,
1.7508620023727417,
0.2721099853515625
],
[
5.341300010681152,
1.7798689603805542,
3.4041290283203125
],
[
5.221846103668213,
5.276916027069092,
0.3191800117492676
],
[
5.316401958465576,
5.290783882141113,
3.43976092338562
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_11_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4999901603239364976681207
|
4999901603239364976681207615148762398774114686339944569137608352978955685103831662554665614601638208143886430358317799744460544695261993842416584506656800
| 2025-04-16T16:01:29
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -106.547485
|
[
[
-8.947718620300293,
-7.987051486968994,
-18.929777145385742
],
[
-3.561009407043457,
8.027582168579102,
8.331717491149902
],
[
1.342718243598938,
-0.35175174474716187,
-0.5862371921539307
],
[
0.5319887399673462,
0.12679794430732727,
0.20986506342887878
],
[
-0.07778456807136536,
0.3610106110572815,
-0.11945907026529312
],
[
3.744433641433716,
-5.349916458129883,
5.269778728485107
],
[
0.7105429172515869,
1.6984156370162964,
-1.1095794439315796
],
[
-0.367607980966568,
-0.1798844337463379,
0.7497131824493408
],
[
0.060404691845178604,
-0.1284995973110199,
0.03162169083952904
],
[
0.262373685836792,
0.5631973147392273,
-0.3926464021205902
],
[
0.009277219884097576,
0.06917005032300949,
0.025308309122920036
],
[
-0.21353189647197723,
0.017571179196238518,
0.05648045986890793
],
[
-0.42897650599479675,
0.029603129252791405,
0.9104670882225037
],
[
0.18821369111537933,
-0.06464748084545135,
-0.45212599635124207
],
[
0.027282530441880226,
0.08231916278600693,
0.4092484712600708
],
[
-0.5825414657592773,
-0.6270240545272827,
-1.1608250141143799
],
[
7.300881385803223,
3.713036060333252,
6.757563591003418
]
] |
[
[
18.09694480895996,
-2.4422318935394287,
9.714584350585938
],
[
-2.4422318935394287,
26.781421661376953,
12.075782775878906
],
[
9.714584350585938,
12.075782775878906,
44.834041595458984
]
] | true
| null | null | null | null | null | 22.409621
| 3.738054
| null |
CO_9572324177203089695167741
|
9572324177203089695167741893468600245190559806576148274349420451898528991502776496214373303749211285308607222446812392764468759987514235523528440557295152
|
11400861521955859255486403510686038449675987263851793297443923237422938597641780020421002047299046380385841953660293253904861220864123965425284799510875401
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
2.42036509513855,
4.270013809204102,
7.92946195602417
],
[
-0.02828199975192547,
1.5519310235977173,
2.151669979095459
],
[
2.5040009021759033,
0.01839900016784668,
0.005654000211507082
],
[
2.5100131034851074,
1.4614299535751343,
2.044950008392334
],
[
-1.2510260343551636,
2.1674818992614746,
8.133179664611816
],
[
-1.1900349855422974,
3.567051887512207,
2.0920469760894775
],
[
1.2689889669418335,
2.2004261016845703,
8.130114555358887
],
[
1.2222809791564941,
3.6003589630126953,
2.055234909057617
],
[
2.492297887802124,
4.338525772094727,
4.0688581466674805
],
[
-0.010831000283360481,
1.414870023727417,
6.104619026184082
],
[
-0.0045460001565515995,
4.335206985473633,
4.078971862792969
],
[
2.5211238861083984,
1.4583489894866943,
6.103656768798828
],
[
3.766561985015869,
2.1602180004119873,
4.066467761993408
],
[
-1.2439860105514526,
3.613715887069702,
6.101109027862549
],
[
1.2656350135803223,
2.1635758876800537,
4.069746017456055
],
[
1.239387035369873,
3.643234968185425,
6.1171650886535645
],
[
0.485601007938385,
0.42983299493789673,
1.0153919458389282
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdion_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4993718505968559342262752
|
4993718505968559342262752542005460794014837368994287300130839913746454211331775552196366515176819315550873777787979251538679594265932409830723024486179367
| 2025-04-16T19:57:50
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -204.830872
|
[
[
1.59590744972229,
0.26318660378456116,
-3.3029088973999023
],
[
-1.1321470737457275,
0.6490606665611267,
6.127992153167725
],
[
-0.5379502773284912,
-0.1470361053943634,
-1.5477582216262817
],
[
-0.7432145476341248,
0.8625840544700623,
0.5038769841194153
],
[
-0.2714970111846924,
0.14181427657604218,
-1.842894196510315
],
[
1.7795073986053467,
0.049737781286239624,
1.201198935508728
],
[
1.2125592231750488,
1.510668158531189,
-3.543036937713623
],
[
-2.2840096950531006,
-3.206658363342285,
4.1787333488464355
],
[
1.248816967010498,
1.7072312831878662,
-4.163505554199219
],
[
-1.7209558486938477,
0.3539186120033264,
3.250673770904541
],
[
-0.13100336492061615,
-3.6591053009033203,
-3.1012191772460938
],
[
0.16966597735881805,
0.6933379769325256,
1.8088384866714478
],
[
1.536534309387207,
-0.8560190796852112,
-1.0530720949172974
],
[
0.7584220170974731,
0.1989453136920929,
1.6156253814697266
],
[
3.096565008163452,
1.9843922853469849,
-6.079153060913086
],
[
-1.3057222366333008,
-0.37190961837768555,
2.7253589630126953
],
[
1.3268873691558838,
-1.8550385236740112,
-4.859798431396484
],
[
-1.0646861791610718,
-1.9571311473846436,
3.897575616836548
],
[
-0.23954196274280548,
-2.1972265243530273,
-1.1534503698349
],
[
0.49388039112091064,
1.0437668561935425,
1.97393000125885
],
[
-1.8987135887145996,
0.736180305480957,
-0.6970434784889221
],
[
-0.1333068460226059,
1.5460026264190674,
2.784235954284668
],
[
2.8241186141967773,
1.2240111827850342,
-4.6138739585876465
],
[
0.7184627056121826,
-1.3062920570373535,
2.8378217220306396
],
[
0.8913218379020691,
-1.1484041213989258,
-2.0912156105041504
],
[
0.8331166505813599,
3.2682130336761475,
1.6322232484817505
],
[
0.03693367913365364,
1.7885327339172363,
-2.6115217208862305
],
[
-4.396227836608887,
1.7537404298782349,
5.3959832191467285
],
[
-0.11008813977241516,
0.5802389979362488,
-1.122096300125122
],
[
-2.524794101715088,
-2.1295166015625,
3.8426685333251953
],
[
-0.5828106999397278,
-0.44854119420051575,
-2.2584948539733887
],
[
0.5558394193649292,
-1.072448492050171,
0.2655719220638275
]
] |
[
[
69.14089965820312,
-3.774717092514038,
-26.123361587524414
],
[
-3.774717092514038,
71.81810760498047,
-1.205165982246399
],
[
-26.123361587524414,
-1.205165982246399,
66.50387573242188
]
] | true
| null | null | null | null | null | 7.177678
| 3.47018
| null |
CO_1122322020505984960274340
|
11223220205059849602743400390048251826643153956187754269360290044731534125045885533877042064220147801735712340259553641573251169469239021759413870616746762
|
13159136827438439327453656063780617618837962213342100648895649726616768470060533206777485555517313710844559482350586354577065987730137263950330974776131206
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
-2.11263108253479,
0,
7.0421037673950195
]
] |
[
[
6.800315856933594,
6.993346214294434,
0.3841249942779541
],
[
0.22940200567245483,
6.956692218780518,
3.129646062850952
],
[
6.811830997467041,
3.6520440578460693,
0.317454993724823
],
[
0.14602899551391602,
3.4661450386047363,
3.668842077255249
],
[
3.570157051086426,
6.880927085876465,
0.3528519868850708
],
[
3.455575942993164,
0.08994299918413162,
3.182163953781128
],
[
3.40575909614563,
3.4876530170440674,
0.5734580159187317
],
[
3.5063860416412354,
3.5339488983154297,
3.2900149822235107
],
[
-0.10286899656057358,
1.7620669603347778,
2.0963380336761475
],
[
0.18942800164222717,
1.518339991569519,
4.795474052429199
],
[
0.04265100136399269,
5.3361310958862305,
2.0173709392547607
],
[
0.2064410001039505,
5.301149845123291,
4.980501174926758
],
[
3.3107059001922607,
1.7825740575790405,
1.7152550220489502
],
[
3.593219041824341,
1.6702560186386108,
4.948196887969971
],
[
3.4765501022338867,
5.222867965698242,
2.119379997253418
],
[
3.6885719299316406,
5.4649271965026855,
4.884627819061279
],
[
1.6932519674301147,
0.16406700015068054,
1.7286109924316406
],
[
1.957252025604248,
0.09572300314903259,
4.768693923950195
],
[
1.5527479648590088,
3.5495409965515137,
1.9716620445251465
],
[
1.8930209875106812,
3.2461891174316406,
5.0699028968811035
],
[
5.352086067199707,
0.055135998874902725,
1.971824049949646
],
[
5.429915904998779,
7.024932861328125,
4.693367004394531
],
[
5.197624206542969,
3.50787091255188,
2.1592209339141846
],
[
5.181107997894287,
3.710750102996826,
4.867025852203369
],
[
1.3268280029296875,
2.052278995513916,
0.20154400169849396
],
[
1.7900229692459106,
1.6170270442962646,
3.2699790000915527
],
[
1.7190790176391602,
5.035942077636719,
0.38902801275253296
],
[
1.957031011581421,
5.205430030822754,
3.272538900375366
],
[
5.249475955963135,
1.7500309944152832,
0.2993899881839752
],
[
5.348251819610596,
1.8903729915618896,
3.3778491020202637
],
[
5.245800971984863,
5.272159099578857,
0.6009770035743713
],
[
5.3658061027526855,
5.377202033996582,
3.407932996749878
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_11_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4438317580977744548203548
|
4438317580977744548203548565174538990683115420717358364956867712256601685885411521681765903719179268364309678074659240123149743384847359574908827214468818
| 2025-04-16T20:52:01
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -165.485306
|
[
[
-0.29919925332069397,
-0.14272132515907288,
-8.03958511352539
],
[
0.016284719109535217,
-0.45426085591316223,
-4.011145114898682
],
[
-0.009391199797391891,
0.5931625962257385,
-6.354724407196045
],
[
-1.26028311252594,
0.21768365800380707,
-2.641740560531616
],
[
-0.2881396412849426,
1.1940733194351196,
-8.118496894836426
],
[
0.4288387596607208,
0.21665498614311218,
-3.2429721355438232
],
[
1.2387583255767822,
0.23559170961380005,
-7.196403980255127
],
[
-0.437119722366333,
-1.3548036813735962,
-3.599302053451538
],
[
-0.6912311315536499,
0.6180563569068909,
3.7051074504852295
],
[
-1.1245912313461304,
0.8601670265197754,
7.7557244300842285
],
[
-0.3172776699066162,
-0.898099958896637,
2.73592472076416
],
[
-0.02037240006029606,
-0.25472867488861084,
7.047999858856201
],
[
1.182237148284912,
0.052802570164203644,
3.00219464302063
],
[
-0.0011591999791562557,
0.8067540526390076,
6.915715217590332
],
[
0.9844731092453003,
-0.8571736216545105,
4.036470413208008
],
[
0.13540129363536835,
0.8671671748161316,
8.199095726013184
],
[
0.562868058681488,
-0.07491620630025864,
4.460676193237305
],
[
0.08203277736902237,
-0.7801747918128967,
7.633660316467285
],
[
-1.4210834503173828,
0.4754737913608551,
3.421133279800415
],
[
0.30973201990127563,
-0.6169387102127075,
8.406838417053223
],
[
0.2172207236289978,
-0.18013231456279755,
3.084394931793213
],
[
-0.36245229840278625,
1.164397120475769,
7.9105048179626465
],
[
-0.11008858680725098,
-0.4201812744140625,
2.27356219291687
],
[
0.8674144148826599,
0.27305105328559875,
5.920140266418457
],
[
-0.21127359569072723,
-0.806843101978302,
-9.003997802734375
],
[
0.5603392720222473,
0.23901596665382385,
-3.6046037673950195
],
[
-0.4146597385406494,
-0.8204159140586853,
-8.000338554382324
],
[
-0.003183010034263134,
0.1637706458568573,
-3.737213134765625
],
[
-0.9568771719932556,
1.0292460918426514,
-6.156048774719238
],
[
-0.07472138106822968,
-0.12283992767333984,
-2.5829992294311523
],
[
0.574195384979248,
-0.21472230553627014,
-7.0855278968811035
],
[
0.8424887657165527,
-1.0076353549957275,
-3.1349589824676514
]
] |
[
[
313.9618225097656,
0.2427929937839508,
0.4315339922904968
],
[
0.2427929937839508,
313.96826171875,
0.7398560047149658
],
[
0.43153300881385803,
0.7398560047149658,
261.3314514160156
]
] | true
| null | null | null | null | null | 9.042544
| 5.501494
| null |
CO_4121419844796876052641402
|
4121419844796876052641402076594546269482332617562004054216024984041672493092743757046724577273340332603926389033324240616524514323060642283183591077573381
|
5827217135925775443360696906105627108452882951998247854160684389155945195817045737491205994368881186151380255346698938440170524722350383105561068541840882
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
4.929472923278809
]
] |
[
[
0.01894799992442131,
0.006918000057339668,
1.0137170553207397
],
[
7.037023067474365,
0.005861999932676554,
3.3388829231262207
],
[
6.982975959777832,
3.513063907623291,
0.9437599778175354
],
[
0.031127000227570534,
3.5211539268493652,
3.309576988220215
],
[
3.5300021171569824,
7.036003112792969,
0.9913229942321777
],
[
3.536684989929199,
0.013159999623894691,
3.3416860103607178
],
[
3.519012928009033,
3.532526969909668,
1.0015499591827393
],
[
3.4812910556793213,
3.557565927505493,
3.31046199798584
],
[
7.037623882293701,
1.7639169692993164,
1.9498480558395386
],
[
7.021119117736816,
1.742676019668579,
4.273026943206787
],
[
0.03178999945521355,
5.293797016143799,
1.971871018409729
],
[
0.039531998336315155,
5.2876129150390625,
4.309368133544922
],
[
3.467639923095703,
1.7641329765319824,
1.9614980220794678
],
[
3.5136969089508057,
1.768854022026062,
4.3180952072143555
],
[
3.548656940460205,
5.324416160583496,
1.9333289861679077
],
[
3.544044017791748,
5.265984058380127,
4.269357204437256
],
[
1.7626930475234985,
7.021200180053711,
1.9451539516448975
],
[
1.7659380435943604,
7.008988857269287,
4.268682956695557
],
[
1.7575759887695312,
3.4727931022644043,
1.9010729789733887
],
[
1.743541955947876,
3.5123960971832275,
4.304831027984619
],
[
5.281991004943848,
0.013592000119388103,
1.925495982170105
],
[
5.30419397354126,
0.004813999868929386,
4.316956996917725
],
[
5.2744059562683105,
3.558932065963745,
2.0463039875030518
],
[
5.2369489669799805,
3.517096996307373,
4.30108118057251
],
[
1.7344609498977661,
1.7290480136871338,
1.017096996307373
],
[
1.7356129884719849,
1.7395679950714111,
3.3663430213928223
],
[
1.799211025238037,
5.276125907897949,
1.0179029703140259
],
[
1.791936993598938,
5.228943824768066,
3.3160240650177
],
[
5.284115791320801,
1.7866460084915161,
0.9636620283126831
],
[
5.2490057945251465,
1.7532320022583008,
3.2767999172210693
],
[
5.307180881500244,
5.267398834228516,
0.9670990109443665
],
[
5.303680896759033,
5.343142032623291,
3.3333899974823
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_5_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010220703750232717024212
|
10102207037502327170242123421959320994710946875588830471620354227513486785275071649241055631017105870916678973825181550756344683122679718644443376293822613
| 2025-04-16T18:56:45
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -103.866859
|
[
[
0.05933289974927902,
-0.3870273232460022,
0.22320595383644104
],
[
9.321483612060547,
7.343342304229736,
-0.0550345815718174
],
[
0.2303473800420761,
-0.3825474679470062,
0.1989218294620514
],
[
-1.0572320222854614,
-8.947158813476562,
-0.12073341012001038
],
[
-0.42930057644844055,
-0.2933597266674042,
4.975900173187256
],
[
-0.6014348268508911,
-0.41350647807121277,
0.05890505015850067
],
[
-0.029158230870962143,
-0.24597683548927307,
0.9467941522598267
],
[
0.2700369656085968,
0.16534288227558136,
-0.19967533648014069
],
[
0.4081389307975769,
-0.031138630583882332,
-0.24559056758880615
],
[
0.24226221442222595,
0.6200851798057556,
-0.07153031975030899
],
[
-0.053766220808029175,
-0.012438910081982613,
-0.5515379905700684
],
[
-0.38447079062461853,
-0.581995964050293,
-0.002103920094668865
],
[
-0.487985223531723,
-0.2347656488418579,
-3.3340864181518555
],
[
-0.02618918940424919,
-0.2516613006591797,
0.04458029940724373
],
[
-0.3087598979473114,
-0.6335737109184265,
-1.4892878532409668
],
[
-17.850318908691406,
4.025351047515869,
-0.32579168677330017
],
[
10.694573402404785,
0.2619920074939728,
-0.052239831537008286
]
] |
[
[
53.34291076660156,
10.845770835876465,
-0.9900590181350708
],
[
10.845770835876465,
36.26985549926758,
-0.1639620065689087
],
[
-0.9900590181350708,
-0.1639620065689087,
17.71442985534668
]
] | true
| null | null | null | null | null | 18.301461
| 3.857947
| null |
CO_1269016224566421950562467
|
12690162245664219505624672999987003322678798142223476101969997792516548515855859865111882318128356760864028256518062632221897284303318168243197728811150805
|
6282207865387927877293101781430753672419780314669313746410646277069921951759253214402934831228114553150716272582717149391895662195737082027293039944108316
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.00046400001156143844,
1.4712309837341309,
2.019908905029297
],
[
2.588524103164673,
0.02005399949848652,
0.002524999901652336
],
[
2.4714090824127197,
1.490049958229065,
2.0581400394439697
],
[
3.746469020843506,
2.1506969928741455,
0.017239000648260117
],
[
-1.2462860345840454,
3.601659059524536,
2.0467278957366943
],
[
1.2782039642333984,
2.2007620334625244,
8.126538276672363
],
[
1.2639729976654053,
3.6327900886535645,
2.044455051422119
],
[
2.4685449600219727,
4.321124076843262,
4.086778163909912
],
[
-0.02950100041925907,
1.4407320022583008,
6.100846767425537
],
[
-0.024669000878930092,
4.272426128387451,
4.0760931968688965
],
[
2.4982900619506836,
1.4336880445480347,
6.121382236480713
],
[
-1.2235709428787231,
2.191567897796631,
4.06835412979126
],
[
-1.2402609586715698,
3.595005989074707,
6.068420886993408
],
[
1.2718169689178467,
2.1611499786376953,
4.070370197296143
],
[
1.2783089876174927,
3.600574016571045,
6.094493865966797
],
[
-1.301514983177185,
3.8598289489746094,
0.03437099978327751
],
[
4.275897026062012,
0.15733100473880768,
8.07535457611084
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbB_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010343106869376744665482
|
10103431068693767446654821761902280223306994146959100584928944720938603938962378168546683127833634450899866519141942712406655765484272623718840046312832149
| 2025-04-16T19:56:50
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -125.427254
|
[
[
-5.87469482421875,
-0.0003010299988090992,
0.001297989976592362
],
[
-5.881965637207031,
-0.0021188599057495594,
-0.0006122500053606927
],
[
0.1165284588932991,
0.21670600771903992,
-0.3966754078865051
],
[
0.11621671915054321,
0.21915343403816223,
-0.39749637246131897
],
[
0.119497150182724,
-0.21738718450069427,
0.39657729864120483
],
[
0.11926446110010147,
-0.21497374773025513,
0.3969019055366516
],
[
6.101173400878906,
0.0003134300059173256,
-0.0012001700233668089
],
[
6.108474254608154,
-0.001878730021417141,
0.001071259961463511
],
[
-5.874870300292969,
-1.1498461961746216,
0.00031005998607724905
],
[
-5.926396369934082,
-1.1526412963867188,
0.0008716299780644476
],
[
-0.5403444170951843,
-1.009360671043396,
-0.0019455599831417203
],
[
-0.542698860168457,
-1.0065207481384277,
0.000414270005421713
],
[
0.2979999780654907,
-1.4412333965301514,
0.00012533999688457698
],
[
0.29999589920043945,
-1.442995548248291,
0.0008125000167638063
],
[
5.653964042663574,
-1.1614302396774292,
-0.00006982999911997467
],
[
5.707022190093994,
-1.1599364280700684,
0.0001268600026378408
],
[
-5.87448263168335,
0.0003234799951314926,
-0.0022899999748915434
],
[
-5.768955707550049,
-0.0010963099775835872,
0.0047475798055529594
],
[
0.11683700233697891,
0.2170816957950592,
0.3970911502838135
],
[
0.12158726900815964,
0.2084672451019287,
0.39918893575668335
],
[
0.11949492245912552,
-0.21574543416500092,
-0.3993489444255829
],
[
0.1142856702208519,
-0.20873889327049255,
-0.3975072205066681
],
[
6.100549697875977,
-0.0019799598958343267,
-0.0003160499909427017
],
[
5.996877670288086,
0.002624969929456711,
-0.002629500115290284
],
[
-5.891787528991699,
1.152423620223999,
0.0010300700087100267
],
[
-5.907298564910889,
1.149012565612793,
-0.004132819827646017
],
[
0.3006032407283783,
1.441157579421997,
0.00023890000011306256
],
[
0.29805999994277954,
1.4411227703094482,
-0.0013971299631521106
],
[
-0.5431498289108276,
1.0083458423614502,
0.00025164001272059977
],
[
-0.540144681930542,
1.0075987577438354,
0.0017531800549477339
],
[
5.67171049118042,
1.160663366317749,
0.0017435300396755338
],
[
5.686326026916504,
1.1631666421890259,
0.0010616099461913109
]
] |
[
[
633.4009399414062,
0.0016530000139027834,
0.001398000051267445
],
[
0.0016530000139027834,
196.41738891601562,
-0.0011399999493733048
],
[
0.001398000051267445,
-0.0011399999493733048,
157.4367218017578
]
] | true
| null | null | null | null | null | 6.108475
| 3.41076
| null |
CO_9388185663506695661259913
|
9388185663506695661259913724226222243363344641419088992243649945904940011744187661982136399035403883493200844013472865318220480146729364345070071152872630
|
4794000713489575036040294420011054935273562517939307133842333925939232896002563848483647490204967821789099101616405496800727876937437199063290726481078701
|
[
[
1.7459429502487183,
-4.320087909698486,
0
],
[
1.7459429502487183,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
0.4119879901409149,
0.00004600000102072954,
4.04299783706665
],
[
0.4119890034198761,
0.00008499999967170879,
12.128809928894043
],
[
1.2599040269851685,
2.120060920715332,
4.029642105102539
],
[
1.2600229978561401,
2.1197550296783447,
12.115559577941895
],
[
1.2598869800567627,
-2.119929075241089,
4.056371212005615
],
[
1.2599940299987793,
-2.119792938232422,
12.142234802246094
],
[
2.076291084289551,
0.00010599999950500205,
4.042872905731201
],
[
2.0761890411376953,
0.000048000001697801054,
12.129006385803223
],
[
1.6633570194244385,
-0.789339005947113,
6.064140796661377
],
[
1.6636940240859985,
-0.7896209955215454,
14.150336265563965
],
[
2.487104892730713,
1.3109229803085327,
6.064573764801025
],
[
2.4871819019317627,
1.3107919692993164,
14.150364875793457
],
[
0.7302089929580688,
1.3897440433502197,
6.064431190490723
],
[
0.7302730083465576,
1.3899739980697632,
14.150405883789062
],
[
1.5846110582351685,
3.486025094985962,
6.064702987670898
],
[
1.584225058555603,
3.4864439964294434,
14.150421142578125
],
[
0.4119569957256317,
0.00013600000238511711,
16.17182159423828
],
[
0.41123801469802856,
-0.00040499999886378646,
8.086141586303711
],
[
1.2597919702529907,
2.119668960571289,
0.013505999930202961
],
[
1.2598929405212402,
2.119878053665161,
8.099445343017578
],
[
1.2597379684448242,
-2.119831085205078,
16.158506393432617
],
[
1.2600109577178955,
-2.119961977005005,
8.072423934936523
],
[
2.076262950897217,
-0.0002460000105202198,
0.00009899999713525176
],
[
2.0769760608673096,
0.00027600000612437725,
8.085657119750977
],
[
1.663424015045166,
0.7894110083580017,
2.0213499069213867
],
[
1.6636639833450317,
0.7892940044403076,
10.107583999633789
],
[
0.7301920056343079,
-1.389827013015747,
2.0214970111846924
],
[
0.7301669716835022,
-1.3899580240249634,
10.107361793518066
],
[
2.4871320724487305,
-1.3108689785003662,
2.021522045135498
],
[
2.4870710372924805,
-1.3106850385665894,
10.107452392578125
],
[
1.5844279527664185,
-3.486176013946533,
2.0214760303497314
],
[
1.5844789743423462,
-3.4860270023345947,
10.107298851013184
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_1_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010342777249548327946218
|
10103427772495483279462183527127714823559672192708815442107412521657680720646592008965393546198380460075603265260942316774988481071818496517444075804514188
| 2025-04-16T16:24:43
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -107.610207
|
[
[
0.02952870912849903,
-0.45800676941871643,
0.5000263452529907
],
[
-6.7725629806518555,
-1.0263493061065674,
0.90256667137146
],
[
0.45780065655708313,
-0.7743175625801086,
0.018547330051660538
],
[
0.5396289825439453,
2.2253034114837646,
0.19966821372509003
],
[
0.32415515184402466,
0.009598899632692337,
1.4856146574020386
],
[
-0.6181345582008362,
-0.46445369720458984,
0.08644404262304306
],
[
-0.1724274456501007,
0.08032026886940002,
0.43090566992759705
],
[
0.47975409030914307,
0.40517714619636536,
-0.42971715331077576
],
[
0.6322663426399231,
0.19842684268951416,
-0.5876569747924805
],
[
0.6954513192176819,
1.4352898597717285,
-0.14400707185268402
],
[
-0.09499485790729523,
-0.055319201201200485,
-0.7340410947799683
],
[
-0.7316675782203674,
-1.3209879398345947,
-0.026414450258016586
],
[
0.09459637105464935,
-0.004826019983738661,
-0.07025762647390366
],
[
-0.24924930930137634,
-0.3946172297000885,
0.08442038297653198
],
[
-0.6701245903968811,
-0.42488473653793335,
-0.8892924785614014
],
[
11.237648010253906,
-2.5064656734466553,
1.887922763824463
],
[
-5.182610034942627,
3.0756571292877197,
-2.713998794555664
]
] |
[
[
55.87706756591797,
-7.571319103240967,
2.555927038192749
],
[
-7.571319103240967,
24.24815559387207,
-1.1198489665985107
],
[
2.555927038192749,
-1.1198489665985107,
12.799449920654297
]
] | true
| null | null | null | null | null | 11.667534
| 2.301015
| null |
CO_3998815251736283417326474
|
3998815251736283417326474034013999902962874934246954720076920694324590992165619644451165726535394401049793067614068340498042863958608784086678492803656710
|
8698249101279432588138107848824923505780535313953156291843301519508877144266285765156107714298964574564576502376104092890748986899285653247435197244568167
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.002174000022932887,
1.4905500411987305,
2.007905960083008
],
[
2.743046998977661,
0.12752699851989746,
0.011266999877989292
],
[
2.4358930587768555,
1.5297280550003052,
2.088002920150757
],
[
3.7210519313812256,
2.0197019577026367,
0.036058999598026276
],
[
-1.2404520511627197,
3.5777690410614014,
2.1369059085845947
],
[
1.2944910526275635,
2.225924015045166,
8.113495826721191
],
[
1.2748899459838867,
3.6459410190582275,
2.0706229209899902
],
[
2.430443048477173,
4.300900936126709,
4.101655960083008
],
[
-0.054301001131534576,
1.4332330226898193,
6.091330051422119
],
[
-0.04632100090384483,
4.207970142364502,
4.081921100616455
],
[
2.4867920875549316,
1.4175070524215698,
6.129757881164551
],
[
-1.198256015777588,
2.2006399631500244,
4.066773891448975
],
[
-1.2302500009536743,
3.56440806388855,
5.982168197631836
],
[
1.2911579608917236,
2.1441149711608887,
4.072463035583496
],
[
1.2991620302200317,
3.5683929920196533,
6.057701110839844
],
[
-1.614601969718933,
3.998800039291382,
0.07091200351715088
],
[
4.4811811447143555,
0.14756500720977783,
7.993053913116455
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbB_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010544002731685171977859
|
10105440027316851719778592191429102415462441423667623136375798528544707960415979422225446743288670537513695561753490746112142497465403060674209894656846045
| 2025-04-16T16:08:09
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -110.197235
|
[
[
-0.6163206696510315,
-0.9799657464027405,
-0.5982868075370789
],
[
-0.118473120033741,
0.4931432008743286,
0.35131657123565674
],
[
-0.3352978825569153,
-1.0551660060882568,
-0.9820830821990967
],
[
-0.2565276026725769,
-0.5046057105064392,
0.15132980048656464
],
[
-0.439626008272171,
-0.16451047360897064,
0.5256521105766296
],
[
0.24209223687648773,
-0.30153003334999084,
0.42300286889076233
],
[
0.7319192290306091,
0.04392607882618904,
-1.0626353025436401
],
[
0.21945661306381226,
0.5188341736793518,
0.012572109699249268
],
[
0.31067588925361633,
-0.1650998294353485,
0.14458951354026794
],
[
0.6826315522193909,
1.2205744981765747,
0.603175163269043
],
[
0.709398090839386,
0.8133809566497803,
-1.1852713823318481
],
[
-0.2471504509449005,
-0.14923205971717834,
0.5895987153053284
],
[
-0.21069470047950745,
0.5923497080802917,
0.19699493050575256
],
[
-0.6352806687355042,
0.07537645846605301,
1.043949842453003
],
[
0.05092918127775192,
0.10798326879739761,
0.5733311772346497
],
[
-0.08835036307573318,
-0.5452538132667542,
-0.7876828908920288
]
] |
[
[
-7.202847957611084,
7.784770965576172,
-8.52498722076416
],
[
7.784770965576172,
3.0080480575561523,
4.745274066925049
],
[
-8.52498722076416,
4.745274066925049,
20.58062744140625
]
] | true
| null | null | null | null | null | 1.603029
| 0.919513
| null |
CO_7122911818112355949869199
|
712291181811235594986919984770209716048182942047807318799340648646542703268951247782178588594580985210778123804257856443487070532129627151530703349750292
|
11793940770150577925182480802593672000626796634787095529146736464644779325824135796825514956975742324298739095051708922317071890072149605130667510767624459
|
[
[
5.139884948730469,
0,
0
],
[
2.4074389934539795,
4.35340690612793,
0
],
[
-2.0435049533843994,
1.1300610303878784,
7.7838521003723145
]
] |
[
[
3.485956907272339,
0.8657249808311462,
0.9533209800720215
],
[
2.3879730701446533,
1.108515977859497,
4.892621994018555
],
[
2.0122549533843994,
3.072603940963745,
1.0127880573272705
],
[
1.058081030845642,
3.475883960723877,
4.863314151763916
],
[
1.0068490505218506,
0.8366190195083618,
0.9522600173950195
],
[
-0.2699440121650696,
1.271159052848816,
4.773591995239258
],
[
4.5119829177856445,
2.9560461044311523,
1.0871150493621826
],
[
3.481982946395874,
3.3019609451293945,
4.859055995941162
],
[
0.7793030142784119,
2.1057820320129395,
2.90303111076355
],
[
-0.110275998711586,
2.4688289165496826,
6.694109916687012
],
[
4.477077007293701,
4.122054100036621,
3.051111936569214
],
[
3.685534954071045,
4.767160892486572,
6.784850120544434
],
[
3.345465898513794,
1.9116690158843994,
2.917534112930298
],
[
2.574424982070923,
2.565613031387329,
6.770590782165527
],
[
2.0355639457702637,
4.2533278465271,
2.841783046722412
],
[
1.1453139781951904,
4.784797191619873,
6.913759231567383
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter2_2_mp-1271679_elastic_B222_dist03_8_450_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4670/MD_1054558368679942546114670.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1011980028893195376126660
|
10119800288931953761266609961367160799033448478704587375556535133018098366591519535722322781169655593163404276748424858940278709195082411054124572099702971
| 2025-04-16T15:40:19
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -102.974304
|
[
[
-0.6258635520935059,
0.2249770164489746,
-0.7158991694450378
],
[
0.08531893044710159,
0.3375799059867859,
0.6571455597877502
],
[
0.17008854448795319,
-1.2062922716140747,
-0.6749625205993652
],
[
-0.5093098282814026,
0.34446707367897034,
-1.2449501752853394
],
[
0.05926297977566719,
0.201919823884964,
-0.4215410649776459
],
[
-0.5233080983161926,
1.4517604112625122,
0.20842741429805756
],
[
-0.03234286978840828,
0.4744897186756134,
0.2859295606613159
],
[
0.16547976434230804,
-0.008995000272989273,
0.4689613878726959
],
[
-0.4357917904853821,
-0.3192472457885742,
-0.9520597457885742
],
[
0.18427594006061554,
-0.5258309841156006,
1.1784968376159668
],
[
0.43031835556030273,
-0.4131685793399811,
0.3913165330886841
],
[
0.4796643555164337,
-0.015760870650410652,
-0.19655533134937286
],
[
0.02794612944126129,
0.24308903515338898,
0.3469391465187073
],
[
-0.15955345332622528,
-0.040401481091976166,
-0.22736750543117523
],
[
0.7062536478042603,
-0.25491803884506226,
-0.6496782898902893
],
[
-0.02189061976969242,
-0.49378612637519836,
1.5450212955474854
]
] |
[
[
-23.07294273376465,
-1.535202980041504,
-0.23615500330924988
],
[
-1.535202980041504,
-31.10474967956543,
0.6212670207023621
],
[
-0.23615500330924988,
0.6212670207023621,
-20.999086380004883
]
] | true
| null | null | null | null | null | 1.622157
| 0.908332
| null |
CO_7720639032214161351197172
|
7720639032214161351197172875906800924295154853207309777993187584835689146074049353336074743370548362555875707441244578043331775594803923264232148531521889
|
4084852325088248691952165601004038244852304540065522069965283695589540141017084278424377800498751708687773809404749064821156890889446672812461887867629003
|
[
[
2.4873640537261963,
-5.600715160369873,
0
],
[
2.4873640537261963,
5.600715160369873,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.8138240575790405,
-0.6463180184364319,
1.144487977027893
],
[
1.6404540538787842,
-1.1925040483474731,
4.725896835327148
],
[
2.1799230575561523,
2.7541680335998535,
1.2529230117797852
],
[
2.655034065246582,
1.6372699737548828,
5.390397071838379
],
[
2.1361639499664307,
-3.810034990310669,
1.0607969760894775
],
[
2.444566011428833,
-3.6992878913879395,
4.565927982330322
],
[
4.256875038146973,
-0.5988900065422058,
0.8048970103263855
],
[
4.043456077575684,
-0.6497189998626709,
5.061791896820068
],
[
1.1424700021743774,
0.7789340019226074,
3.1509649753570557
],
[
2.6008760929107666,
-4.5699849128723145,
6.584808826446533
],
[
2.459712028503418,
3.349234104156494,
3.4464080333709717
],
[
2.984467029571533,
3.5289831161499023,
7.188002109527588
],
[
2.741436004638672,
-2.0629000663757324,
2.6462719440460205
],
[
3.0557758808135986,
-1.9963159561157227,
7.3996758460998535
],
[
3.3417251110076904,
0.5699170231819153,
3.1353509426116943
],
[
2.7884299755096436,
1.0067329406738281,
7.454070091247559
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_2_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1012249342529571224452647
|
10122493425295712244526477866979058302556485561774502373306869067836255737462495931846294192637799166046011892413016456500373899468059326959700443255446277
| 2025-04-16T20:22:20
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.965225
|
[
[
0.07003728300333023,
-0.37903645634651184,
0.5881810784339905
],
[
-4.873785972595215,
-3.659956693649292,
0.9381031394004822
],
[
0.5536901354789734,
-0.851965069770813,
-0.16328376531600952
],
[
0.6752775311470032,
6.737948417663574,
0.5653243660926819
],
[
0.009114650078117847,
0.3006367087364197,
-0.8545283079147339
],
[
-0.49657249450683594,
0.2045612633228302,
0.08472287654876709
],
[
-0.2527287006378174,
0.15059171617031097,
-0.18814851343631744
],
[
0.5721926689147949,
0.5386526584625244,
-0.44646885991096497
],
[
0.6856667995452881,
0.7163675427436829,
-1.1713944673538208
],
[
0.986514151096344,
1.752428650856018,
-0.08781781047582626
],
[
0.00814646016806364,
-0.11761210113763809,
-0.6113584041595459
],
[
-0.8298428654670715,
-1.7256200313568115,
0.058434899896383286
],
[
-0.1330268532037735,
0.23127926886081696,
1.5470174551010132
],
[
-0.39343005418777466,
-0.39952462911605835,
0.003286140039563179
],
[
-0.8340962529182434,
-0.14624200761318207,
-0.0756598711013794
],
[
18.433212280273438,
-7.22787618637085,
7.226236343383789
],
[
-14.17972469329834,
3.874237537384033,
-7.412243843078613
]
] |
[
[
51.769588470458984,
-8.473431587219238,
7.381641864776611
],
[
-8.473431587219238,
24.6956844329834,
-3.337209939956665
],
[
7.381641864776611,
-3.337209939956665,
17.772613525390625
]
] | true
| null | null | null | null | null | 21.077097
| 3.764909
| null |
CO_4958353472294014811415804
|
49583534722940148114158042520750524235391359702362222004583198809081908597998018530003409413039556535443318936014062588783034931297928585356564896057960
|
4024472371969756339835638765805500221179411750676948121777401572013296309194899539352673380012900227155236261160354259261450464146002904316434449742585626
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.004648999776691198,
1.494238018989563,
2.0096089839935303
],
[
2.7381629943847656,
0.20934000611305237,
0.03911900147795677
],
[
2.4184019565582275,
1.5429710149765015,
2.113111972808838
],
[
3.7105789184570312,
1.9339829683303833,
0.05488999933004379
],
[
-1.2296340465545654,
3.557620048522949,
2.2603418827056885
],
[
1.2910100221633911,
2.234649896621704,
8.105135917663574
],
[
1.2798850536346436,
3.6572959423065186,
2.1038808822631836
],
[
2.4116060733795166,
4.294305801391602,
4.10337495803833
],
[
-0.05841900035738945,
1.4317799806594849,
6.069900989532471
],
[
-0.04738299921154976,
4.190577983856201,
4.083168983459473
],
[
2.4752230644226074,
1.4033000469207764,
6.118457794189453
],
[
-1.1957039833068848,
2.1765859127044678,
4.064976215362549
],
[
-1.221735954284668,
3.53889799118042,
5.900568008422852
],
[
1.300987958908081,
2.1207520961761475,
4.076076030731201
],
[
1.2999130487442017,
3.530519962310791,
6.003018856048584
],
[
-1.7087639570236206,
4.083168983459473,
0.13978999853134155
],
[
4.6073222160339355,
0.20068399608135223,
7.866579055786133
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbB_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010638519496837779566267
|
10106385194968377795662670728018515803186717175976351608098559089131105052944945103571609247272094993799205728127489217093345455354056067750641305181305992
| 2025-04-16T17:59:53
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -107.251053
|
[
[
-2.1718387603759766,
9.731095314025879,
9.216854095458984
],
[
-0.6671947836875916,
0.15812192857265472,
0.27992790937423706
],
[
0.3513973355293274,
-0.2618657648563385,
0.06569033116102219
],
[
0.014881259761750698,
0.010004900395870209,
-0.2605874538421631
],
[
4.023373603820801,
-3.990504264831543,
4.537599563598633
],
[
-0.5075008869171143,
-0.7389675974845886,
0.38294517993927
],
[
-1.908157467842102,
-1.2328441143035889,
1.4662903547286987
],
[
0.18814943730831146,
0.15621598064899445,
-0.17352265119552612
],
[
0.6075030565261841,
2.2153396606445312,
-1.418174386024475
],
[
0.10673937946557999,
0.6533417105674744,
-0.3987385928630829
],
[
0.03478071093559265,
-0.1572003811597824,
-0.301238089799881
],
[
-0.4245496690273285,
-0.41354572772979736,
0.38255494832992554
],
[
3.4611260890960693,
-0.766457200050354,
-2.377505302429199
],
[
0.07810641080141068,
-0.2587580680847168,
-0.030813410878181458
],
[
-10.880633354187012,
-4.554109573364258,
-12.654409408569336
],
[
0.2950003743171692,
-4.164823532104492,
-10.472491264343262
],
[
7.398250102996826,
3.615757465362549,
11.75672435760498
]
] |
[
[
26.56890106201172,
1.1086900234222412,
8.396305084228516
],
[
1.1086900234222412,
27.682466506958008,
9.154430389404297
],
[
8.396305084228516,
9.154430389404297,
45.5340576171875
]
] | true
| null | null | null | null | null | 17.299196
| 4.602821
| null |
CO_1200492022136973220689469
|
12004920221369732206894699676012904447748992360955410035069186785102205914944633932344348373361355466224522730821187083244397125821542355717840902415364363
|
8833019781867214481908378301023328572749642385982131317079014779858979564166434761465868637585883166518014305249988529231860744341683818344116914704857280
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
-0.004519000183790922,
1.4868459701538086,
2.040764093399048
],
[
0.025100000202655792,
4.327845096588135,
0.002598999999463558
],
[
2.478969097137451,
1.481557011604309,
2.0529420375823975
],
[
-1.2587510347366333,
2.190558910369873,
0.013497999869287014
],
[
-1.2358089685440063,
3.5960779190063477,
2.0399489402770996
],
[
1.2735270261764526,
2.1946020126342773,
8.129587173461914
],
[
1.2580729722976685,
3.6285688877105713,
2.0420498847961426
],
[
2.4760990142822266,
4.325555801391602,
4.083366870880127
],
[
-0.02301499992609024,
1.4467339515686035,
6.099283218383789
],
[
-0.019794000312685966,
4.286799907684326,
4.074176788330078
],
[
2.5001630783081055,
1.436100959777832,
6.118566989898682
],
[
-1.2296940088272095,
2.187704086303711,
4.069301128387451
],
[
-1.2334480285644531,
3.5988779067993164,
6.084364891052246
],
[
1.2680989503860474,
2.1632978916168213,
4.069974899291992
],
[
1.251222014427185,
3.596400022506714,
6.073563098907471
],
[
0.22989000380039215,
0.28682100772857666,
0.9009029865264893
],
[
2.222188949584961,
4.034748077392578,
7.257811069488525
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbP2_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010667963706267161171650
|
10106679637062671611716503985773209140008743175945334689381307775327378573369316764087744952260367070837664358380313857569062195216025455467118950356575256
| 2025-04-16T21:51:46
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.503616
|
[
[
-1.7230844497680664,
-2.364577054977417,
0.6490636467933655
],
[
-0.19062653183937073,
-3.4384071826934814,
0.15420003235340118
],
[
0.5826040506362915,
2.4998667240142822,
0.551524817943573
],
[
1.33414626121521,
2.790051221847534,
0.7665150761604309
],
[
-0.534494936466217,
-0.819897472858429,
-0.8864817023277283
],
[
2.3090388774871826,
3.568133592605591,
0.674513041973114
],
[
-1.18849778175354,
1.403070330619812,
0.01454140990972519
],
[
-3.6187636852264404,
-2.846256971359253,
-0.5228201746940613
],
[
0.4537559449672699,
-1.3249365091323853,
1.1263327598571777
],
[
-0.17602486908435822,
-2.646272659301758,
0.017161350697278976
],
[
0.48017892241477966,
0.6327735185623169,
-0.8019459843635559
],
[
1.6692988872528076,
2.9850516319274902,
0.832064688205719
],
[
-0.9035256505012512,
-0.8415602445602417,
-0.3322227895259857
],
[
-2.16499924659729,
-3.507366180419922,
-0.08994840085506439
],
[
2.954742908477783,
2.0359208583831787,
-1.8738386631011963
],
[
0.7171558737754822,
1.8751850128173828,
-0.278164803981781
]
] |
[
[
19.568668365478516,
17.87044334411621,
3.862699031829834
],
[
17.87044334411621,
33.51112365722656,
5.673530101776123
],
[
3.862699031829834,
5.673530101776123,
11.806196212768555
]
] | true
| null | null | null | null | null | 4.63357
| 2.807886
| null |
CO_1031426081702582349204491
|
10314260817025823492044919049665363964065291747743735591886846965290515409440993849104232222618915492515835685744217876366033369556756162304054284467830873
|
12275741667880025613131445353717753166682114318760532576824068404277718284311561475284336107251720432607301302210830465014696796641204935653990166846833658
|
[
[
2.500783920288086,
-5.081718921661377,
0
],
[
2.500783920288086,
3.5812489986419678,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.5964479446411133,
-0.25803399085998535,
2.599684000015259
],
[
1.5370190143585205,
-0.38984501361846924,
6.979968070983887
],
[
2.828032970428467,
1.265373945236206,
3.329619884490967
],
[
2.5189080238342285,
1.2978570461273193,
7.107755184173584
],
[
2.6911449432373047,
-2.5254249572753906,
3.222064971923828
],
[
2.565995931625366,
-2.7225890159606934,
6.808452129364014
],
[
4.4656758308410645,
-1.2418630123138428,
3.003516912460327
],
[
4.580935955047607,
-1.0600190162658691,
7.2743377685546875
],
[
3.050050973892212,
-3.7624359130859375,
0.9601380228996277
],
[
0.7077999711036682,
0.9970790147781372,
4.880262851715088
],
[
2.404505968093872,
2.523789882659912,
1.162147045135498
],
[
2.0121750831604004,
2.507797956466675,
5.129219055175781
],
[
2.5369889736175537,
-1.6250070333480835,
0.83576500415802
],
[
2.1956899166107178,
-0.7706680297851562,
4.7462477684021
],
[
3.1046180725097656,
0.31626901030540466,
1.2572929859161377
],
[
3.717345952987671,
0.3660010099411011,
5.236823081970215
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_7_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1010973912908163020410878
|
10109739129081630204108789597334881154286087219983198916001882171262926240106908073531313271787636741717656883462868741535570611084933539203822633039989252
| 2025-04-16T20:19:31
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -79.658752
|
[
[
-2.861318588256836,
-0.4459956884384155,
-0.20088058710098267
],
[
-2.299787998199463,
-0.8143699765205383,
0.014145569875836372
],
[
-0.4693690836429596,
0.44520270824432373,
0.4449020028114319
],
[
-0.6756845116615295,
0.4340139627456665,
0.2932192385196686
],
[
0.5488096475601196,
-2.209542751312256,
-0.2687320113182068
],
[
0.4976547360420227,
-1.5345232486724854,
-0.2574794590473175
],
[
2.737474203109741,
0.13018584251403809,
-0.6260718703269958
],
[
2.207740545272827,
0.038694120943546295,
-0.05627074092626572
],
[
-2.795444965362549,
0.017573799937963486,
0.29154470562934875
],
[
-2.353806257247925,
-0.37571027874946594,
0.2504993677139282
],
[
-0.4447731077671051,
2.1003029346466064,
0.19510391354560852
],
[
-0.24454033374786377,
1.8981086015701294,
-0.14331653714179993
],
[
0.46923962235450745,
-0.7865365147590637,
-0.3262283205986023
],
[
-0.002868769923225045,
-0.1235261783003807,
-0.2894289791584015
],
[
2.9065983295440674,
0.39885401725769043,
0.0556940883398056
],
[
2.7783432006835938,
0.8267961144447327,
0.6233595609664917
]
] |
[
[
185.75286865234375,
-12.017586708068848,
-0.3142080008983612
],
[
-12.017586708068848,
190.68185424804688,
-1.291506052017212
],
[
-0.3142080008983612,
-1.291506052017212,
63.10239028930664
]
] | true
| null | null | null | null | null | 2.965023
| 2.024833
| null |
CO_4618393909584922827773851
|
4618393909584922827773851058337037431371188606527443073115891308688612097987435333343195240470904749164190386291085913143096941873954352434967956272495903
|
166757659286478934284451302600496275682713267341461930506905090495014789700496277230135425468598820336001727520007840397137419013541219732256884616590308
|
[
[
2.500783920288086,
-3.032038927078247,
0
],
[
2.500783920288086,
3.032038927078247,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.5252020359039307,
-0.643215000629425,
2.971327066421509
],
[
1.5236209630966187,
-0.6556400060653687,
7.024518966674805
],
[
2.4431889057159424,
1.1872179508209229,
3.100627899169922
],
[
2.4215641021728516,
1.2157440185546875,
7.114925861358643
],
[
2.548856019973755,
-2.341614007949829,
3.061223030090332
],
[
2.559943914413452,
-2.3559820652008057,
7.075199127197266
],
[
3.468209981918335,
-0.5233569741249084,
2.9506099224090576
],
[
3.4537510871887207,
-0.5110139846801758,
7.028870105743408
],
[
1.543200969696045,
0.5399129986763,
1.0443209409713745
],
[
1.5366840362548828,
0.45408400893211365,
5.144414901733398
],
[
2.469434976577759,
2.3476479053497314,
0.9867240190505981
],
[
2.3715059757232666,
2.3418829441070557,
4.944869041442871
],
[
2.539307117462158,
-1.2084139585494995,
0.9586679935455322
],
[
2.6554338932037354,
-1.1895660161972046,
4.913517951965332
],
[
3.464845895767212,
0.6225690245628357,
1.0383440256118774
],
[
3.487804889678955,
0.7197440266609192,
5.175136089324951
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_3_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1011256648912077702189688
|
10112566489120777021896883676893003848742240469682070157145138011500860071778985233406443666062469097586015032113231149571808929863861821052573077910672282
| 2025-04-16T15:42:26
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -38.248508
|
[
[
-0.00476595014333725,
0.0056050498969852924,
7.332451343536377
],
[
0.004592619836330414,
-0.006281440146267414,
-7.332431793212891
],
[
-0.004857819993048906,
0.0025600299704819918,
7.1611223220825195
],
[
0.004795460030436516,
-0.00197564996778965,
-7.161153793334961
],
[
-0.0018397599924355745,
-0.00698630977421999,
7.15252685546875
],
[
0.0018081599846482277,
0.007148949895054102,
-7.152496814727783
],
[
0.007715200074017048,
0.005935720168054104,
7.411340236663818
],
[
-0.007446900010108948,
-0.0059998901560902596,
-7.4113545417785645
]
] |
[
[
-19.701900482177734,
9.999999974752427e-7,
-0.0030769999139010906
],
[
9.999999974752427e-7,
-19.701892852783203,
0.00609100004658103
],
[
-0.0030769999139010906,
0.00609100004658103,
59.336181640625
]
] | true
| null | null | null | null | null | 7.411361
| 7.264364
| null |
CO_1698742161838020665571199
|
1698742161838020665571199612309112286303373578752004601126853917499158024438879088692222213301256899677994822522849013108585979620283629324813023489809595
|
4185788256162250589839406608743984931641510727633884775614723242037145111072595524554989200363253905972237609700866308473665033730252918812152847597271889
|
[
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
4.046000003814697
]
] |
[
[
5.77989387512207,
0.000311999989207834,
0.29067298769950867
],
[
0.0005450000171549618,
5.779489994049072,
2.599184036254883
],
[
5.7794189453125,
2.8904991149902344,
0.29334598779678345
],
[
0.00001700000029813964,
2.8901309967041016,
2.5969929695129395
],
[
2.890101909637451,
5.779500961303711,
0.2931540012359619
],
[
2.890393018722534,
0.0004180000105407089,
2.5965631008148193
],
[
2.8903019428253174,
2.8901939392089844,
0.2897239923477173
],
[
2.8893280029296875,
2.889453887939453,
2.600364923477173
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_5_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3248/MD_6642807180879329290153248.json
| null |
{"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1012631657260962878819272
|
10126316572609628788192720829293509877220648990862393559534187310176188857910234052943812089036526684890570382234393134609978278139322898502129116014242777
| 2025-04-17T17:45:49
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -41.216721
|
[
[
-0.3391542136669159,
-0.5047304630279541,
-0.2810560464859009
],
[
0.6210567355155945,
0.2076677680015564,
0.41115349531173706
],
[
-0.41772156953811646,
0.3743972182273865,
0.23928825557231903
],
[
-0.20883670449256897,
-0.18506696820259094,
-0.14799098670482635
],
[
0.11187437921762466,
0.30786585807800293,
-0.07785031944513321
],
[
-0.16317442059516907,
-0.26412975788116455,
-0.15239188075065613
],
[
0.47464847564697266,
-0.3180844783782959,
-0.32203033566474915
],
[
-0.07960805296897888,
0.38249391317367554,
0.3310168981552124
]
] |
[
[
-18.783763885498047,
-0.5797899961471558,
-0.13714799284934998
],
[
-0.5797899961471558,
-16.076528549194336,
-0.26313701272010803
],
[
-0.13714799284934998,
-0.26313701272010803,
-20.51454734802246
]
] | true
| null | null | null | null | null | 0.77323
| 0.527415
| null |
CO_9128672120094120534881748
|
912867212009412053488174817593608555467663349464479878780847647078732677046141853738731625906481088397943370486465296015921373879576540755906388706814354
|
6549314836287631898283376787066204443199788169389225776966363304614322234325407540278384112885916516848400291717699017742390460764456001427869303630346860
|
[
[
5.78000020980835,
-1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.676387786865234,
3.866288900375366,
5.416893005371094
],
[
0.6272799968719482,
5.294319152832031,
3.112128973007202
],
[
5.233463764190674,
1.6504180431365967,
0.22131499648094177
],
[
0.07985399663448334,
3.1730968952178955,
2.9456119537353516
],
[
3.002779960632324,
-0.3932420015335083,
5.711793899536133
],
[
2.917862892150879,
0.41090700030326843,
2.6975080966949463
],
[
3.2750649452209473,
3.1558330059051514,
5.685305118560791
],
[
2.3073060512542725,
2.4943790435791016,
3.1094439029693604
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_7_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3248/MD_6642807180879329290153248.json
| null |
{"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4466649886459644493661773
|
4466649886459644493661773858136692282430608095740603371133249899636774808990875680231568016328514179134313008716122440637935296284396683160712698445579211
| 2025-04-16T18:24:27
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -62.674557
|
[
[
-2.205240249633789,
1.2097587585449219,
-0.7188563942909241
],
[
-2.3221702575683594,
1.235659122467041,
-0.7383684515953064
],
[
-0.0019661099649965763,
0.8647488951683044,
-0.644586443901062
],
[
-0.0023608598858118057,
0.8366872668266296,
-0.5892652273178101
],
[
0.007867329753935337,
1.4113194942474365,
-0.7829854488372803
],
[
-0.0003347400052007288,
1.3832874298095703,
-0.8724298477172852
],
[
2.1990792751312256,
1.2226186990737915,
-0.7009868025779724
],
[
2.326946973800659,
1.2488609552383423,
-0.7236970663070679
],
[
-2.4800665378570557,
-1.2212239503860474,
0.7302075624465942
],
[
-1.9447674751281738,
-1.2507784366607666,
0.6947888731956482
],
[
-0.002010189928114414,
-1.3719316720962524,
0.8405725359916687
],
[
-0.008172949776053429,
-1.4448972940444946,
0.8073475956916809
],
[
0.0014366599498316646,
-0.8749065399169922,
0.6067016124725342
],
[
0.00014282000483945012,
-0.8250731825828552,
0.6339210271835327
],
[
2.478881597518921,
-1.2282543182373047,
0.7304918169975281
],
[
1.952455759048462,
-1.1959269046783447,
0.7271780371665955
]
] |
[
[
335.641357421875,
-0.003642000025138259,
0.001411000033840537
],
[
-0.003642000025138259,
95.00753784179688,
-2.31368088722229
],
[
0.001411000033840537,
-2.31368088722229,
72.64474487304688
]
] | true
| null | null | null | null | null | 2.861308
| 1.997262
| null |
CO_1309934868038000928352599
|
13099348680380009283525994184410716672970822235636869712320409648131667491751857442414776911995281501848659176517351534680750517667522691822564492339154797
|
12892368482676574452556441895669178368020467986825376251336392043769011628829270372601997086771511279732551821545119447379643674876675136923862974282126706
|
[
[
1.7411550283432007,
-4.308241844177246,
0
],
[
1.7411550283432007,
4.308241844177246,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.627694010734558,
-0.6962950229644775,
1.0308669805526733
],
[
1.6266740560531616,
-0.6972870230674744,
5.095266819000244
],
[
2.486778974533081,
1.411756992340088,
1.038519024848938
],
[
2.487592935562134,
1.4107669591903687,
5.105503082275391
],
[
0.7457020282745361,
1.508478045463562,
1.025629997253418
],
[
0.7464540004730225,
1.50928795337677,
5.086956024169922
],
[
1.6081650257110596,
3.6126129627227783,
1.0319199562072754
],
[
1.6054699420928955,
3.611253023147583,
5.0960588455200195
],
[
1.628767967224121,
0.6966429948806763,
3.0310070514678955
],
[
1.623486042022705,
0.6937479972839355,
7.094149112701416
],
[
0.7463160157203674,
-1.5087029933929443,
3.038991928100586
],
[
0.746783971786499,
-1.509734034538269,
7.101200103759766
],
[
2.487394094467163,
-1.4118390083312988,
3.0221219062805176
],
[
2.4883151054382324,
-1.4095430374145508,
7.087457180023193
],
[
1.6052340269088745,
-3.612351894378662,
3.030945062637329
],
[
1.6077560186386108,
-3.608793020248413,
7.096080780029297
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_1_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4469041761927277096499088
|
4469041761927277096499088409640543556906703281120351331986072193025339723779706112511558659825489536167864359682529072286353980054593689475154752796408708
| 2025-04-16T17:13:54
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -208.454514
|
[
[
0.41332557797431946,
0.16743865609169006,
0.1863410472869873
],
[
0.10022944957017899,
0.04715565964579582,
0.5037969946861267
],
[
0.30268046259880066,
-0.09584537148475647,
0.03430962935090065
],
[
-0.8038644790649414,
0.6492252349853516,
-0.6993924379348755
],
[
-0.3651033639907837,
0.2529940605163574,
0.29968106746673584
],
[
0.5535499453544617,
-0.0010570900049060583,
0.413137823343277
],
[
-0.15124915540218353,
0.015441380441188812,
0.03375127166509628
],
[
0.04869075119495392,
0.2062353640794754,
0.5813556909561157
],
[
-0.2212744951248169,
0.07120829820632935,
-0.23957617580890656
],
[
-0.5444914102554321,
-0.26511895656585693,
0.25989723205566406
],
[
-0.2581239938735962,
-0.021765410900115967,
-0.33649271726608276
],
[
0.03309924155473709,
-0.04340073838829994,
0.06843969970941544
],
[
0.4782354533672333,
-0.16973881423473358,
0.23332226276397705
],
[
0.384164959192276,
0.2291909158229828,
-0.01376929972320795
],
[
0.3206808269023895,
-0.17580798268318176,
-0.4183345437049866
],
[
-0.11816994100809097,
0.2609458267688751,
-0.27648669481277466
],
[
-0.04462229833006859,
-0.2250475138425827,
-0.09448706358671188
],
[
-0.47445935010910034,
-0.8724152445793152,
0.1263248175382614
],
[
-0.09538208693265915,
0.0707366093993187,
-0.3514426350593567
],
[
0.5965365171432495,
0.444031685590744,
0.026210080832242966
],
[
-0.17139406502246857,
-0.36268121004104614,
-0.42037859559059143
],
[
-0.29429855942726135,
0.025436250492930412,
-0.18314585089683533
],
[
-0.08058278262615204,
-0.7175494432449341,
-0.8523956537246704
],
[
0.3178354799747467,
0.001050719991326332,
-0.4081818461418152
],
[
0.3192424178123474,
-0.20161834359169006,
0.38942164182662964
],
[
0.07655630260705948,
0.1936921328306198,
-0.33985063433647156
],
[
0.19136153161525726,
0.3931061327457428,
0.12474876642227173
],
[
0.11847910284996033,
-0.13476316630840302,
-0.06098296865820885
],
[
-0.012615390121936798,
-0.4233859181404114,
0.25088536739349365
],
[
-0.2791525721549988,
0.35649824142456055,
0.05588163062930107
],
[
-0.30162549018859863,
0.2897826135158539,
0.28622081875801086
],
[
-0.03779219090938568,
0.035492878407239914,
0.8222777843475342
]
] |
[
[
-33.05397415161133,
-1.1533279418945312,
-2.223001003265381
],
[
-1.1533279418945312,
-31.26615333557129,
0.8604850172996521
],
[
-2.223001003265381,
0.8604850172996521,
-46.1239013671875
]
] | true
| null | null | null | null | null | 1.247734
| 0.525749
| null |
CO_5749243478486913070296552
|
5749243478486913070296552558779667949454824522911714075574359234525328683299801444315038478171852208251630481586791923436320953222065787667665885000003531
|
10718741555636168989989855649441805897941773395416557496648732964306084884752310685281990012931234677670455999364525658328264392038454585872831387756222507
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
9.15473461151123
]
] |
[
[
6.953324794769287,
6.853148937225342,
8.944442749023438
],
[
0.03981899842619896,
7.0053019523620605,
3.495732069015503
],
[
6.758685111999512,
3.7185869216918945,
9.137297630310059
],
[
0.16992799937725067,
3.4386630058288574,
3.930161952972412
],
[
3.6121981143951416,
0.02630000002682209,
8.718589782714844
],
[
3.418984889984131,
0.0467430017888546,
3.4233670234680176
],
[
3.676253080368042,
3.471306085586548,
9.003268241882324
],
[
3.4855780601501465,
3.394118070602417,
3.491192102432251
],
[
0.07694400101900101,
1.759323000907898,
1.7107419967651367
],
[
6.97015905380249,
1.699465036392212,
5.482701778411865
],
[
0.08101999759674072,
5.32682991027832,
1.8104850053787231
],
[
0.2698870003223419,
5.301764965057373,
5.422675132751465
],
[
3.3555190563201904,
1.7888339757919312,
1.431380033493042
],
[
3.82784104347229,
1.5792269706726074,
5.408883094787598
],
[
3.4086670875549316,
5.2962188720703125,
1.7278709411621094
],
[
3.3138339519500732,
5.344260215759277,
5.581143856048584
],
[
1.7790189981460571,
0.05613100156188011,
1.3803850412368774
],
[
1.8946729898452759,
0.4304330050945282,
5.5992112159729
],
[
1.7040220499038696,
3.5400710105895996,
1.8114290237426758
],
[
1.828268051147461,
3.13395094871521,
5.643354892730713
],
[
5.280270099639893,
0.1514980047941208,
1.7091890573501587
],
[
5.42670202255249,
6.757678031921387,
5.430302143096924
],
[
5.348540782928467,
3.5746989250183105,
2.0024490356445312
],
[
5.033524036407471,
3.7446670532226562,
5.415658950805664
],
[
1.373621940612793,
2.0866949558258057,
8.667073249816895
],
[
1.7637330293655396,
1.6875070333480835,
3.582300901412964
],
[
1.74897301197052,
4.959085941314697,
8.946106910705566
],
[
1.8431819677352905,
5.299860000610352,
3.6703639030456543
],
[
5.4149370193481445,
1.778151035308838,
8.973106384277344
],
[
5.407447814941406,
1.6834009885787964,
3.601663112640381
],
[
5.130210876464844,
5.348164081573486,
9.151803016662598
],
[
5.235791206359863,
5.3494768142700195,
3.438800096511841
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_4_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4473608765618904540673576
|
4473608765618904540673576324527592467430681153981935255779623395281474382699036206539564094463697300724920774767764991541495253584161583992195742890700009
| 2025-04-16T18:41:17
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -210.096802
|
[
[
-0.10166826099157333,
-0.07007786631584167,
0.18025046586990356
],
[
-0.007655260153114796,
-0.2806929349899292,
0.006279109977185726
],
[
0.34959208965301514,
-0.10135983675718307,
0.35057729482650757
],
[
0.17584849894046783,
0.05714431032538414,
-0.29393666982650757
],
[
0.09465675801038742,
0.018824510276317596,
-0.08330357819795609
],
[
0.016531260684132576,
0.17713269591331482,
0.28267210721969604
],
[
-0.0013690999476239085,
-0.002011330099776387,
-0.17980091273784637
],
[
-0.003393610008060932,
0.12264466285705566,
-0.287937730550766
],
[
0.23931710422039032,
0.3426820635795593,
0.22186632454395294
],
[
-0.2538191080093384,
0.14575016498565674,
0.20271699130535126
],
[
-0.4651610255241394,
-0.18460781872272491,
0.15612122416496277
],
[
0.07601901143789291,
-0.07983463257551193,
-0.14849251508712769
],
[
-0.12676949799060822,
0.49859970808029175,
-0.1147073432803154
],
[
-0.3238755464553833,
-0.11246529966592789,
0.14891211688518524
],
[
0.053338829427957535,
0.4953821897506714,
-0.33449238538742065
],
[
-0.08075916022062302,
0.17826023697853088,
-0.17841948568820953
],
[
0.2625359296798706,
0.1566437929868698,
-0.04483332112431526
],
[
0.07713934779167175,
0.03479515016078949,
0.31929248571395874
],
[
0.360492080450058,
-0.027168579399585724,
0.603727400302887
],
[
0.08350531756877899,
-0.24819248914718628,
0.3482745587825775
],
[
0.30401790142059326,
0.07364445179700851,
-0.3026931881904602
],
[
0.03266255930066109,
0.007260160055011511,
-0.028198469430208206
],
[
0.1832505166530609,
0.28168535232543945,
-0.1648530811071396
],
[
-0.04088350012898445,
0.09724373370409012,
-0.052875980734825134
],
[
0.05106950178742409,
-0.13000093400478363,
0.13924020528793335
],
[
-0.057153649628162384,
-0.01458778977394104,
-0.4019639790058136
],
[
-0.13025501370429993,
-0.3197365701198578,
0.12776291370391846
],
[
-0.02772066928446293,
-0.1895999163389206,
-0.29358577728271484
],
[
-0.6611267328262329,
0.03565998002886772,
-0.1460157185792923
],
[
-0.26988744735717773,
-0.21364684402942657,
0.027054259553551674
],
[
0.1074758768081665,
-0.25554975867271423,
-0.035050731152296066
],
[
0.08318586647510529,
-0.4942420423030853,
-0.024306869134306908
]
] |
[
[
-77.65087890625,
-0.8112409710884094,
1.3487180471420288
],
[
-0.8112409710884094,
-73.53980255126953,
-0.06687899678945541
],
[
1.3487180471420288,
-0.06687899678945541,
-62.825927734375
]
] | true
| null | null | null | null | null | 0.70369
| 0.358978
| null |
CO_7583921011094532574221758
|
7583921011094532574221758446377158664094866456360684043407712896347735892006106163462479702469247517275041654036409632865951201469512428623009308797089247
|
10322644564419359375095946932631543816029976724815287220515954477058331615732576577517037939669243552568654228077889754056521246229903902840580231854716029
|
[
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
6.145290851593018,
0.08386600017547607,
3.976599931716919
],
[
6.250306129455566,
-0.027153000235557556,
12.198822975158691
],
[
4.044999122619629,
-1.7853970527648926,
3.854033946990967
],
[
4.123806953430176,
-1.888990044593811,
12.100469589233398
],
[
4.471584796905518,
1.9733580350875854,
4.163239002227783
],
[
4.490447998046875,
1.8499330282211304,
12.12978744506836
],
[
2.3945019245147705,
0.1973239928483963,
4.041614055633545
],
[
2.531831979751587,
0.08347199857234955,
12.227706909179688
],
[
0.9715200066566467,
-0.66354900598526,
6.00351619720459
],
[
1.4114370346069336,
-0.8539980053901672,
14.125136375427246
],
[
2.6612470149993896,
1.8139740228652954,
5.95815896987915
],
[
2.523474931716919,
1.9810550212860107,
14.18637752532959
],
[
3.0464038848876953,
-2.8015639781951904,
6.136782169342041
],
[
3.07320499420166,
-2.7106690406799316,
14.073293685913086
],
[
4.229916095733643,
-0.5126439929008484,
6.1749348640441895
],
[
4.153718948364258,
-0.23756800591945648,
14.25775146484375
],
[
6.031414031982422,
-0.31734299659729004,
15.980438232421875
],
[
6.083510875701904,
0.008502000011503696,
8.08073616027832
],
[
4.017000198364258,
-2.0224609375,
16.072973251342773
],
[
4.451152801513672,
-1.9227759838104248,
8.160950660705566
],
[
4.035698890686035,
1.778709053993225,
0.0324769988656044
],
[
4.18822717666626,
1.974269986152649,
8.007516860961914
],
[
2.289544105529785,
-0.16200800240039825,
0.09943299740552902
],
[
2.4533019065856934,
-0.11911900341510773,
8.010672569274902
],
[
0.9080410003662109,
0.6501780152320862,
1.9466569423675537
],
[
1.2572619915008545,
0.6258469820022583,
10.24478816986084
],
[
2.994702100753784,
2.773848056793213,
2.046821117401123
],
[
3.0386600494384766,
2.7569830417633057,
10.251177787780762
],
[
2.581476926803589,
-1.741305947303772,
2.0131709575653076
],
[
2.6579959392547607,
-1.6824530363082886,
10.010810852050781
],
[
4.142273902893066,
0.3995879888534546,
2.1455390453338623
],
[
4.0863752365112305,
0.498089998960495,
10.037629127502441
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_0_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1013131131912919152351423
|
10131311319129191523514235035502785489843670638974690330993154093739604779439321975506343170173969319975166869200443692581382538197570588724714937995549750
| 2025-04-16T18:14:48
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -208.180847
|
[
[
0.29824793338775635,
0.3983621597290039,
-0.09722328931093216
],
[
-0.12169378995895386,
0.6425084471702576,
-0.03818893060088158
],
[
0.4889863133430481,
-0.360545814037323,
-0.07904312759637833
],
[
-0.05176600068807602,
0.40219223499298096,
-0.033993661403656006
],
[
0.35175731778144836,
0.1682579666376114,
-0.08913616836071014
],
[
0.6031206846237183,
0.07969216257333755,
-0.23125135898590088
],
[
0.26269492506980896,
0.11329908668994904,
0.0694684311747551
],
[
0.4756663143634796,
0.7287185192108154,
0.6136683821678162
],
[
0.46259304881095886,
0.17787575721740723,
-0.014456070028245449
],
[
0.1260392963886261,
0.13495081663131714,
0.7093657851219177
],
[
-0.08632407337427139,
-0.5560455918312073,
-0.32239770889282227
],
[
-0.2941822111606598,
-0.2076156735420227,
-0.056099019944667816
],
[
0.9206570982933044,
-0.840068519115448,
-0.4896291196346283
],
[
0.5834497213363647,
0.08359979093074799,
-0.19352014362812042
],
[
0.4967726469039917,
-0.03658992052078247,
0.24206602573394775
],
[
0.4167712926864624,
-0.11491014063358307,
0.2910909652709961
],
[
-0.5412591099739075,
-0.20731545984745026,
0.10811778903007507
],
[
-0.8021048903465271,
-1.3459144830703735,
0.12053003162145615
],
[
-0.13310933113098145,
0.19812490046024323,
-0.2314891368150711
],
[
-0.1668901890516281,
0.04796982929110527,
0.16211280226707458
],
[
-0.4474741816520691,
-0.0891314297914505,
-0.10995829850435257
],
[
-0.42528510093688965,
-0.00276578008197248,
0.3128059208393097
],
[
-0.29539191722869873,
-0.2773612439632416,
-0.06521157920360565
],
[
-0.07068035751581192,
0.6085768342018127,
-0.2001934051513672
],
[
-0.10044114291667938,
0.2463555634021759,
0.025379309430718422
],
[
-0.39753618836402893,
-0.33724310994148254,
-0.38157251477241516
],
[
-0.48080646991729736,
0.6999737024307251,
0.022413190454244614
],
[
-0.5495077967643738,
0.08202189207077026,
-0.03659471124410629
],
[
-0.23161733150482178,
-0.04353503882884979,
0.22503089904785156
],
[
0.0879577100276947,
-0.23181143403053284,
-0.1310880333185196
],
[
-0.11571241170167923,
-0.0564095601439476,
0.09931792318820953
],
[
-0.2611635625362396,
-0.10572054982185364,
-0.19793561100959778
]
] |
[
[
-44.033321380615234,
-1.5763599872589111,
-0.2211409956216812
],
[
-1.5763599872589111,
-29.9227352142334,
1.3735140562057495
],
[
-0.2211409956216812,
1.3735140562057495,
-32.165870666503906
]
] | true
| null | null | null | null | null | 1.571428
| 0.565127
| null |
CO_9238206921234873501148029
|
9238206921234873501148029537743066001822471723147776457763041901395148528500637444128564038669035451803999681189605170822198706156290772715130756687525957
|
3791017353063701026873330860510153356527727317937111354383918283937558394565640503607154309958552044302417775472949083506164906850867724729214485980143490
|
[
[
9.15473461151123,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
8.805865287780762,
6.747622966766357,
0.188633993268013
],
[
0.23951399326324463,
6.859033107757568,
3.365694046020508
],
[
8.623641014099121,
3.956610918045044,
6.962602138519287
],
[
9.037385940551758,
3.4353039264678955,
3.722261905670166
],
[
3.7716150283813477,
6.943004131317139,
0.0038499999791383743
],
[
3.4758970737457275,
0.08318600058555603,
3.5220420360565186
],
[
3.616640090942383,
3.574100971221924,
7.040713787078857
],
[
3.5157248973846436,
3.3442389965057373,
3.4253358840942383
],
[
8.785466194152832,
1.6805399656295776,
1.884063959121704
],
[
8.800573348999023,
1.3940880298614502,
4.919404029846191
],
[
8.919915199279785,
5.183999061584473,
1.9489010572433472
],
[
0.19356900453567505,
5.511693000793457,
5.276554107666016
],
[
3.337991952896118,
1.8958289623260498,
1.6474109888076782
],
[
3.545279026031494,
1.8292160034179688,
5.420541763305664
],
[
3.623440980911255,
5.278619766235352,
1.7371350526809692
],
[
3.564440965652466,
5.314685821533203,
5.211635112762451
],
[
1.834733009338379,
0.03305500000715256,
1.5508790016174316
],
[
1.8812079429626465,
0.27046099305152893,
5.442005157470703
],
[
1.4953349828720093,
3.476207971572876,
1.836348056793213
],
[
1.7075120210647583,
3.491147041320801,
5.263938903808594
],
[
5.566280841827393,
0.2381100058555603,
1.7082749605178833
],
[
5.5997419357299805,
6.936581134796143,
5.298212051391602
],
[
5.522017955780029,
3.4669620990753174,
1.904397964477539
],
[
5.374252796173096,
3.55259108543396,
5.19805383682251
],
[
1.2818859815597534,
1.8818570375442505,
0.026386000216007233
],
[
1.7133519649505615,
1.7926009893417358,
3.564095973968506
],
[
1.7768139839172363,
5.106427192687988,
0.05011500045657158
],
[
1.950139045715332,
5.238041877746582,
3.4757840633392334
],
[
5.567195892333984,
1.861104965209961,
6.87862491607666
],
[
5.3556060791015625,
1.695930004119873,
3.671147108078003
],
[
5.579158782958984,
5.159295082092285,
0.05895699933171272
],
[
5.371466159820557,
5.4415178298950195,
3.4275600910186768
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_0_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1013222504160997565212793
|
10132225041609975652127930479909674855290389000550479435985192303723409797478116902352388677527993771409187601405395014930295146802463032304410021513577362
| 2025-04-16T21:43:16
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.214745
|
[
[
-1.5018566846847534,
-2.3318979740142822,
0.2571880519390106
],
[
-2.4829580783843994,
-1.7070356607437134,
0.002896280027925968
],
[
3.753380298614502,
0.7884273529052734,
0.27166908979415894
],
[
2.631319284439087,
1.1135168075561523,
-0.3257102072238922
],
[
-3.3449766635894775,
-1.4865281581878662,
0.04695874825119972
],
[
-1.692931056022644,
-1.5419480800628662,
0.1467408835887909
],
[
2.967475175857544,
2.091217517852783,
0.17916402220726013
],
[
3.074026107788086,
1.5327866077423096,
-0.009984290227293968
],
[
-2.196711778640747,
-2.1340527534484863,
0.19917042553424835
],
[
-3.914154052734375,
-2.3279740810394287,
-0.3330215811729431
],
[
2.194072961807251,
2.3471813201904297,
0.10904143005609512
],
[
2.151949882507324,
3.043813467025757,
-0.23798125982284546
],
[
-2.9420058727264404,
-1.8873908519744873,
0.37372690439224243
],
[
-2.897130250930786,
-1.0260627269744873,
-0.5663279891014099
],
[
1.1783422231674194,
2.6769914627075195,
0.11521551758050919
],
[
3.023097515106201,
0.8491314649581909,
-0.22815744578838348
]
] |
[
[
25.324031829833984,
20.87406349182129,
0.424032986164093
],
[
20.87406349182129,
42.481807708740234,
-0.5792160034179688
],
[
0.424032986164093,
-0.5792160034179688,
6.682119846343994
]
] | true
| null | null | null | null | null | 4.566286
| 3.302867
| null |
CO_6800510791965041312007346
|
6800510791965041312007346248427361908524394464189238628282689988834128512412694753572540739356135637708637000636957553730827113077798896397082264171526361
|
3296801067917961179666671617998263141378723225682207112014367954605089935070175947307361269443652021894141196894253875448771612640765289546893676309735113
|
[
[
2.4873640537261963,
-5.054450988769531,
0
],
[
2.4873640537261963,
3.56203293800354,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.419306993484497,
-0.4654589891433716,
0.937270998954773
],
[
1.5128480195999146,
-0.5939319729804993,
5.021275043487549
],
[
2.20072603225708,
1.4733920097351074,
1.0867120027542114
],
[
2.272275924682617,
1.3583790063858032,
5.105343818664551
],
[
2.7957890033721924,
-2.7827019691467285,
0.9480410218238831
],
[
2.764655113220215,
-2.783374071121216,
5.005895137786865
],
[
3.6942989826202393,
-0.9148709774017334,
0.9977099895477295
],
[
3.671433925628662,
-0.8881580233573914,
5.127431869506836
],
[
1.1798720359802246,
0.9031829833984375,
3.0430009365081787
],
[
1.3165899515151978,
0.8312659859657288,
7.107234954833984
],
[
2.205471992492676,
2.683830976486206,
3.1369121074676514
],
[
2.171891927719116,
2.6878550052642822,
7.0907769203186035
],
[
2.7133569717407227,
-1.3629629611968994,
2.961055040359497
],
[
2.7834339141845703,
-1.3152940273284912,
7.143009185791016
],
[
3.632896900177002,
0.4470590054988861,
3.049038887023926
],
[
3.462975025177002,
0.7217869758605957,
7.251964092254639
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_7_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1013907713641156713938561
|
10139077136411567139385616190678497061982955651245222109464266201019442391926103592151070534825698751694927816015256115381431108518113361377732328580689119
| 2025-04-16T20:03:40
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -205.20433
|
[
[
0.6432322859764099,
-1.2539958953857422,
-0.922245979309082
],
[
-0.8508111238479614,
-1.971065878868103,
0.6968715190887451
],
[
-1.661929726600647,
3.724904775619507,
0.914465069770813
],
[
-0.4030306935310364,
5.095981121063232,
-3.9909820556640625
],
[
1.118414044380188,
-2.227200746536255,
0.44450265169143677
],
[
1.9905160665512085,
-2.865572214126587,
-0.2015131413936615
],
[
-1.0425915718078613,
3.613247871398926,
-1.6664619445800781
],
[
-1.832406759262085,
1.9574979543685913,
-0.5128288269042969
],
[
-0.019127260893583298,
-1.2283453941345215,
-0.8373432755470276
],
[
-1.3279693126678467,
-5.628356456756592,
4.636009693145752
],
[
0.2191811501979828,
1.8435823917388916,
-0.7460132241249084
],
[
-1.526888132095337,
3.034799814224243,
-0.23540528118610382
],
[
2.4617204666137695,
-4.0289435386657715,
2.009147882461548
],
[
1.8111404180526733,
-3.9576117992401123,
1.4271005392074585
],
[
0.007764420006424189,
2.845493793487549,
-1.827404260635376
],
[
0.7609355449676514,
2.5087594985961914,
-0.4532245397567749
],
[
-0.5070689916610718,
-3.261932849884033,
1.4397294521331787
],
[
-0.9646601676940918,
-3.435349941253662,
0.9632102847099304
],
[
-1.3412787914276123,
2.840977191925049,
0.5639681816101074
],
[
0.09311240166425705,
-0.13244998455047607,
1.0056984424591064
],
[
-1.3454389572143555,
-0.9488521218299866,
0.2657001316547394
],
[
-0.03187223896384239,
-0.3534741997718811,
-0.1504453420639038
],
[
0.4169059097766876,
1.9282538890838623,
-2.298840045928955
],
[
0.9414367079734802,
1.9314208030700684,
-1.38309907913208
],
[
2.4367988109588623,
-3.1477959156036377,
0.2020561695098877
],
[
-0.8379152417182922,
0.6754817962646484,
0.42123880982398987
],
[
0.2817182242870331,
2.950385093688965,
-1.2241482734680176
],
[
0.34954962134361267,
4.164534568786621,
-1.5866965055465698
],
[
0.006643540225923061,
-3.987964153289795,
0.5599188208580017
],
[
-1.3114639520645142,
-3.751984119415283,
0.9264808297157288
],
[
0.44250908493995667,
1.3846544027328491,
0.32329195737838745
],
[
1.0209203958511353,
1.677893877029419,
1.239660620689392
]
] |
[
[
64.44083404541016,
-0.7188929915428162,
-2.2035539150238037
],
[
-0.7188929915428162,
69.33619689941406,
-34.65718078613281
],
[
-2.2035539150238037,
-34.65718078613281,
65.81488037109375
]
] | true
| null | null | null | null | null | 7.41178
| 3.169354
| null |
CO_7318493049141446174523619
|
7318493049141446174523619653694778815619346420638064750568473285659401352098765982160541923449269451696395570703710761195542676226737313814852764987863180
|
4488314020185456319896811512843797322332584110657080795789657627942928608633705910499119920501742949815587125807598575731308625715579023409363016361127468
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
] |
[
[
6.8014140129089355,
0.2518010139465332,
0.0066559999249875546
],
[
0.1985519975423813,
0.0976480022072792,
3.2346279621124268
],
[
6.987274169921875,
3.4044060707092285,
0.004738999996334314
],
[
0.04449800029397011,
3.3277549743652344,
3.7692110538482666
],
[
3.5287420749664307,
0.6747739911079407,
-0.18872399628162384
],
[
3.448333978652954,
0.38579100370407104,
3.4199678897857666
],
[
3.595449924468994,
3.2162139415740967,
0.04624199867248535
],
[
3.735300064086914,
3.313354969024658,
3.5423550605773926
],
[
7.001276016235352,
1.8614319562911987,
1.8185919523239136
],
[
0.07853200286626816,
1.9250229597091675,
5.027278900146484
],
[
6.970519065856934,
4.899086952209473,
2.0090839862823486
],
[
0.31456199288368225,
4.968314170837402,
5.486349105834961
],
[
3.3294119834899902,
2.0639491081237793,
1.664520025253296
],
[
3.5456979274749756,
2.1206789016723633,
5.130615234375
],
[
3.4554619789123535,
4.754202842712402,
1.9713820219039917
],
[
3.318363904953003,
4.997262001037598,
5.5338029861450195
],
[
1.8205360174179077,
0.37703999876976013,
1.221413016319275
],
[
1.9089080095291138,
0.6079339981079102,
5.257574081420898
],
[
1.642511010169983,
3.2400810718536377,
1.8870450258255005
],
[
1.84040105342865,
3.378282070159912,
5.239919185638428
],
[
5.294626235961914,
0.3231459856033325,
1.6987260580062866
],
[
5.274825096130371,
0.18836499750614166,
5.137966156005859
],
[
5.297664165496826,
3.2827041149139404,
1.9014710187911987
],
[
5.261775016784668,
3.625274896621704,
5.410525798797607
],
[
1.4591809511184692,
2.107606887817383,
-0.07316400110721588
],
[
1.7856069803237915,
1.6465790271759033,
3.3407280445098877
],
[
1.7801480293273926,
4.7301130294799805,
0.33285200595855713
],
[
1.7946449518203735,
4.679541110992432,
3.613348960876465
],
[
5.386972904205322,
2.069277048110962,
-0.1534000039100647
],
[
5.431278228759766,
1.9247369766235352,
3.533724069595337
],
[
5.1404571533203125,
5.066273212432861,
0.19907300174236298
],
[
5.200740814208984,
4.996600151062012,
3.480746030807495
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_9_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1051397081720124308225165
|
10513970817201243082251652796440347976432290841674882713332064868306584423503925431856283583834100888102248386916967000146535236608216469879922261848849050
| 2025-04-17T17:45:49
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -87.746765
|
[
[
0.25098344683647156,
-1.9379369020462036,
-1.9114359617233276
],
[
-1.5432223081588745,
1.180951714515686,
1.561874508857727
],
[
2.2250521183013916,
-2.2373316287994385,
1.9647059440612793
],
[
1.5572807788848877,
0.6428835988044739,
4.026684284210205
],
[
1.0852980613708496,
-0.8159462213516235,
-2.238877534866333
],
[
-0.2486739456653595,
-0.5920330882072449,
2.037626028060913
],
[
-1.3295774459838867,
-4.035490989685059,
0.1809585690498352
],
[
0.13726915419101715,
-1.5233756303787231,
1.553835391998291
],
[
4.878690242767334,
-0.34534934163093567,
-0.014058980159461498
],
[
-0.2721365690231323,
2.3915634155273438,
-1.4289220571517944
],
[
0.917948305606842,
1.9942600727081299,
-3.022439479827881
],
[
-0.3660065531730652,
0.30438026785850525,
1.0932904481887817
],
[
-0.4293014109134674,
1.26510751247406,
-0.8555195331573486
],
[
-0.913864254951477,
2.7302544116973877,
-3.712771415710449
],
[
-1.602656602859497,
-0.48719364404678345,
-0.8093162178993225
],
[
-4.34730339050293,
1.465325117111206,
1.5740721225738525
]
] |
[
[
137.3853759765625,
-19.561662673950195,
0.42361998558044434
],
[
-19.561662673950195,
116.87094116210938,
-0.14102600514888763
],
[
0.42361998558044434,
-0.14102600514888763,
132.775390625
]
] | true
| null | null | null | null | null | 4.890918
| 3.131871
| null |
CO_6082568047042223248970216
|
6082568047042223248970216574343941625482119422765923309174482529116673551566174831290485145811303474044400796425455269954334835048499422561352881604962975
|
3630588941988055366698435447791550252513170323685032962632755169920332797299407589926199296503142623162984473204473744427369615168482686458493834437710651
|
[
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
5.646663188934326
]
] |
[
[
-0.6337080001831055,
1.1612340211868286,
4.4995951652526855
],
[
2.9061460494995117,
0.6369010210037231,
2.9378480911254883
],
[
2.1398210525512695,
3.81760311126709,
2.9167139530181885
],
[
2.4431169033050537,
2.0912649631500244,
1.354768991470337
],
[
0.9105610251426697,
1.6766740083694458,
3.0682249069213867
],
[
1.2608109712600708,
0.05521899834275246,
1.6255409717559814
],
[
-0.9181920289993286,
2.797661066055298,
2.90631103515625
],
[
0.6497830152511597,
3.30479097366333,
1.5336769819259644
],
[
2.6225640773773193,
0.4223560094833374,
0.11105500161647797
],
[
2.50532603263855,
2.0801808834075928,
4.509519100189209
],
[
2.193653106689453,
3.7692019939422607,
0.22628100216388702
],
[
0.7164319753646851,
3.253556966781616,
4.366755962371826
],
[
4.34827184677124,
1.0704699754714966,
1.573017954826355
],
[
0.8580499887466431,
1.4530119895935059,
0.2426760047674179
],
[
-0.8507949709892273,
2.7987749576568604,
0.1963919997215271
],
[
-1.1455800533294678,
4.2629899978637695,
4.231605052947998
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter2_0_mp-54_elastic_B222_dist03_5_1800_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1050300637891248583129910
|
10503006378912485831299108323405452495574406000280276697614610695554166717984065940218124369635037965347993313600623973295635218112696675231407632217939210
| 2025-04-16T21:43:25
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -101.987518
|
[
[
0.6620315313339233,
-0.6715229153633118,
0.6154690384864807
],
[
-0.13545753061771393,
-1.1453235149383545,
0.8927149176597595
],
[
2.9331514835357666,
2.4040677547454834,
0.9985594153404236
],
[
3.276853561401367,
1.1193392276763916,
-0.7397263646125793
],
[
-1.2148085832595825,
-1.104814052581787,
0.6240469217300415
],
[
-0.5285428166389465,
-2.606923818588257,
0.5750829577445984
],
[
-0.3080364465713501,
-1.7835437059402466,
0.12693731486797333
],
[
0.049085959792137146,
0.5023373961448669,
-0.3728252947330475
],
[
-0.29055488109588623,
1.2474682331085205,
-1.2976319789886475
],
[
-2.133931875228882,
0.05136232078075409,
0.22377367317676544
],
[
-0.15592807531356812,
0.9438260197639465,
-1.3043655157089233
],
[
2.6898553371429443,
2.830200672149658,
0.13501209020614624
],
[
-1.0523332357406616,
-0.10278940200805664,
1.1014326810836792
],
[
-0.3853660821914673,
0.42758482694625854,
0.08435878157615662
],
[
-1.4278866052627563,
-0.832658052444458,
-1.4661927223205566
],
[
-1.9780967235565186,
-1.2803398370742798,
-0.1965145468711853
]
] |
[
[
6.709331035614014,
-0.8938249945640564,
0.16004300117492676
],
[
-0.8938249945640564,
16.311878204345703,
-3.935981035232544
],
[
0.16004300117492676,
-3.935981035232544,
-2.4720990657806396
]
] | true
| null | null | null | null | null | 3.921739
| 2.071476
| null |
CO_9574552001010626919040089
|
9574552001010626919040089721268644921455866102861866620979725325646489566424987878197970815035846864859907134441537624988461284642000009921878984537147243
|
9334228829959432680176564450704066672315117271923936442079265879467445930065038667406429305346576161054350033959093256891268787197033231931305818953193723
|
[
[
5.663725852966309,
0,
0
],
[
-2.109031915664673,
3.8250811100006104,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.398861050605774,
2.0538508892059326,
3.8414649963378906
],
[
0.2582620084285736,
3.717737913131714,
0.13503199815750122
],
[
1.9101539850234985,
3.118298053741455,
1.7233940362930298
],
[
1.4426350593566895,
3.6875391006469727,
6.283881187438965
],
[
0.2310670018196106,
2.0073530673980713,
1.867118000984192
],
[
-0.1163799986243248,
2.327615976333618,
6.2435078620910645
],
[
5.118854999542236,
0.6874210238456726,
4.239256858825684
],
[
3.47367000579834,
3.6658849716186523,
7.746787071228027
],
[
1.7615580558776855,
1.8586030006408691,
7.99927282333374
],
[
3.4000120162963867,
2.127916097640991,
5.795726776123047
],
[
-1.341660976409912,
3.6988649368286133,
2.177635908126831
],
[
2.7323110103607178,
0.24878600239753723,
3.992400884628296
],
[
3.5841469764709473,
1.50546395778656,
2.2520670890808105
],
[
1.366142988204956,
0.6474829912185669,
5.868134021759033
],
[
4.490333080291748,
1.7274529933929443,
0.25638800859451294
],
[
-0.9530659914016724,
2.8205769062042236,
4.111230850219727
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_7_1800_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1050369398947673074780999
|
10503693989476730747809990124779749629159536633780311976453109756916021453569758457589584546031853519359895252319999944895983636025508076644322867162751263
| 2025-04-16T21:56:50
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -206.694992
|
[
[
1.3858492374420166,
-0.05510526895523071,
-3.466665029525757
],
[
-1.0222100019454956,
0.5395079255104065,
4.4217963218688965
],
[
-0.31038951873779297,
-0.4871790111064911,
-2.008528709411621
],
[
-0.21141168475151062,
0.03559919074177742,
0.19395257532596588
],
[
-0.28047311305999756,
0.036718469113111496,
-2.43221378326416
],
[
0.7690350413322449,
-0.20106437802314758,
0.5315912961959839
],
[
0.9140163064002991,
1.054661512374878,
-3.6360435485839844
],
[
-1.3829026222229004,
-2.459489345550537,
2.9289989471435547
],
[
1.173022747039795,
1.488299012184143,
-2.769127130508423
],
[
-1.0395921468734741,
1.0695616006851196,
3.039043426513672
],
[
0.0883709266781807,
-2.8163387775421143,
-2.258998394012451
],
[
0.1052883192896843,
0.6428540945053101,
2.2622857093811035
],
[
0.7329704165458679,
-0.6037536859512329,
-0.41395828127861023
],
[
0.34559574723243713,
0.07680226862430573,
1.966552734375
],
[
2.0620975494384766,
1.957361102104187,
-4.347346305847168
],
[
-0.849066436290741,
-0.98295658826828,
2.860780715942383
],
[
1.0364762544631958,
-1.122778296470642,
-2.890016794204712
],
[
-1.0596678256988525,
-0.6447946429252625,
3.1640727519989014
],
[
-0.06737638264894485,
-1.5263750553131104,
-0.24625104665756226
],
[
-0.09384550154209137,
1.1091864109039307,
2.121305465698242
],
[
-1.049056887626648,
1.0506080389022827,
-0.015695739537477493
],
[
0.18211035430431366,
1.3989087343215942,
2.8290903568267822
],
[
1.960370659828186,
1.5367510318756104,
-3.442986249923706
],
[
0.5498201847076416,
-1.3536878824234009,
3.2789106369018555
],
[
1.0050914287567139,
-1.2612013816833496,
-2.5321435928344727
],
[
0.6445527672767639,
1.7885150909423828,
1.3819046020507812
],
[
0.004964559804648161,
1.619646430015564,
-2.8228962421417236
],
[
-3.5118725299835205,
1.2752892971038818,
3.912675380706787
],
[
-0.10581789910793304,
0.6782885789871216,
-1.7865755558013916
],
[
-1.8608453273773193,
-2.1659810543060303,
3.1093218326568604
],
[
-0.5824914574623108,
-0.3879726827144623,
-2.705137014389038
],
[
0.4687011241912842,
-1.2887871265411377,
-0.22921842336654663
]
] |
[
[
64.98033905029297,
-4.274294853210449,
-22.98679542541504
],
[
-4.274294853210449,
66.93363189697266,
-0.3124620020389557
],
[
-22.98679542541504,
-0.3124620020389557,
64.00819396972656
]
] | true
| null | null | null | null | null | 5.41005
| 2.923751
| null |
CO_7458957759646713938089084
|
7458957759646713938089084704610150038961674478516471652964338764675692133154471574621455687128141565077587236980076697238733387049100990577261246064136528
|
7330234119978459169966469939932168223907012135282431841728321917007722884721888969003465083390518473565616123509903857683072033823473678338145426830032543
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
-2.11263108253479,
0,
7.0421037673950195
]
] |
[
[
6.835721015930176,
7.030632019042969,
0.40117499232292175
],
[
0.2274159938097,
6.9546332359313965,
3.181159019470215
],
[
6.8250041007995605,
3.676093101501465,
0.35541701316833496
],
[
0.11161799728870392,
3.5043509006500244,
3.6538751125335693
],
[
3.56862211227417,
6.901587009429932,
0.3861129879951477
],
[
3.496583938598633,
0.10178499668836594,
3.2417290210723877
],
[
3.4265339374542236,
3.502182960510254,
0.5702049732208252
],
[
3.4864869117736816,
3.5304040908813477,
3.3352010250091553
],
[
-0.11993499845266342,
1.7378120422363281,
2.037750005722046
],
[
0.14736799895763397,
1.480916976928711,
4.7961530685424805
],
[
0.026460999622941017,
5.3343939781188965,
1.9914649724960327
],
[
0.201882004737854,
5.3087639808654785,
4.946052074432373
],
[
3.3704330921173096,
1.7602150440216064,
1.7021009922027588
],
[
3.604027032852173,
1.6803699731826782,
4.925620079040527
],
[
3.499197006225586,
5.197275161743164,
2.06584095954895
],
[
3.6455841064453125,
5.495634078979492,
4.889585971832275
],
[
1.7026690244674683,
0.11956200003623962,
1.6921709775924683
],
[
1.9359129667282104,
0.027994999662041664,
4.794851779937744
],
[
1.5565199851989746,
3.535609006881714,
1.9289300441741943
],
[
1.915526032447815,
3.2462968826293945,
5.043466091156006
],
[
5.307390213012695,
0.01589900068938732,
1.9271340370178223
],
[
5.384110927581787,
7.039175987243652,
4.709977149963379
],
[
5.20024299621582,
3.4652318954467773,
2.0973260402679443
],
[
5.183321952819824,
3.7166430950164795,
4.831693172454834
],
[
1.3448660373687744,
2.0470969676971436,
0.24477200210094452
],
[
1.7909129858016968,
1.6586910486221313,
3.2747509479522705
],
[
1.7354199886322021,
5.0814738273620605,
0.4151279926300049
],
[
1.9581869840621948,
5.225081920623779,
3.292994976043701
],
[
5.2626729011535645,
1.7490110397338867,
0.3420979976654053
],
[
5.340540885925293,
1.8957550525665283,
3.3963160514831543
],
[
5.2589569091796875,
5.269114017486572,
0.5999190211296082
],
[
5.359203815460205,
5.383975982666016,
3.4342780113220215
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_11_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4493121498598942674286113
|
4493121498598942674286113533379981922336119146139399517469410627633712241537819836234521935805580488161389964548106836743814791840627681498466862697195642
| 2025-04-16T21:51:00
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -217.336014
|
[
[
0.4477953314781189,
1.0698838233947754,
-0.6318692564964294
],
[
0.5225104689598083,
0.7254961729049683,
-0.3140227198600769
],
[
-0.5691893696784973,
1.433018445968628,
-0.01135880034416914
],
[
-0.16863006353378296,
0.5372688174247742,
0.808586061000824
],
[
0.2566719055175781,
-0.3033115267753601,
-0.276569128036499
],
[
0.4766222834587097,
1.218296766281128,
-0.39418092370033264
],
[
0.054585471749305725,
0.6068552136421204,
-0.053916510194540024
],
[
-0.9755051136016846,
0.7483648061752319,
0.14258083701133728
],
[
-0.28830549120903015,
-1.1386933326721191,
0.08430761843919754
],
[
-0.21792930364608765,
-1.063917875289917,
-0.1136658564209938
],
[
0.10047215968370438,
-0.5463555455207825,
0.14036758244037628
],
[
0.2046622633934021,
-0.6747647523880005,
0.36865368485450745
],
[
0.4162110388278961,
-0.8421108722686768,
-0.7687022686004639
],
[
0.27366185188293457,
-1.4082990884780884,
0.6955524682998657
],
[
0.5267654657363892,
-0.8477182388305664,
0.33732178807258606
],
[
-0.19980305433273315,
0.4033796787261963,
0.4625241160392761
],
[
-0.06269632279872894,
0.37767544388771057,
-0.7511865496635437
],
[
0.0014770899433642626,
-0.10925503820180893,
-0.05361863970756531
],
[
-0.20119933784008026,
0.5182450413703918,
-0.3072948753833771
],
[
0.4677106440067291,
0.24477806687355042,
0.08392692357301712
],
[
-0.3791894018650055,
0.24315065145492554,
-0.22666741907596588
],
[
-0.3229202628135681,
1.2012778520584106,
-0.2933700382709503
],
[
-0.09626013040542603,
0.2409357875585556,
-0.4357168972492218
],
[
-0.22413770854473114,
0.4560125768184662,
-0.5113932490348816
],
[
-0.32344120740890503,
-0.48071974515914917,
0.1516224592924118
],
[
-0.12767644226551056,
-0.35722029209136963,
0.03849736973643303
],
[
0.173435240983963,
-0.2483416050672531,
0.1956259161233902
],
[
0.12546810507774353,
-0.0882304385304451,
0.3251550793647766
],
[
-0.20465326309204102,
-0.6155386567115784,
0.330142080783844
],
[
-0.11036501824855804,
-0.10120084881782532,
0.26979389786720276
],
[
0.14808230102062225,
-0.604063868522644,
0.4426537752151489
],
[
0.27681416273117065,
-0.5919110774993896,
0.26631996035575867
]
] |
[
[
13.191556930541992,
0.5993559956550598,
-0.2952609956264496
],
[
0.5993559956550598,
37.39678192138672,
-19.9328556060791
],
[
-0.2952609956264496,
-19.9328556060791,
17.2048397064209
]
] | true
| null | null | null | null | null | 1.594362
| 0.812235
| null |
CO_1558560194328685849148410
|
1558560194328685849148410386589297392924128044626825408257369686188113848868134641649710644440868575145454644156160747254071350903262063840981657886945257
|
10536278345148187799693356950875265937215663511121962484767366349163889361923229217229894605252570240007382248485825233299783616169654632795748109480936668
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
] |
[
[
7.011258125305176,
0.12707200646400452,
6.989307880401611
],
[
6.968203067779541,
0.1275629997253418,
3.4314589500427246
],
[
0.06902000308036804,
3.3614349365234375,
0.034630998969078064
],
[
7.038106918334961,
3.4502930641174316,
3.481070041656494
],
[
3.493849039077759,
0.2042360007762909,
-0.05939299985766411
],
[
3.474400043487549,
0.10365799814462662,
3.4566750526428223
],
[
3.510585069656372,
3.44832706451416,
0.04745899885892868
],
[
3.6395010948181152,
3.445183038711548,
3.521959066390991
],
[
0.04487999901175499,
1.8752119541168213,
1.7248159646987915
],
[
0.025119999423623085,
1.8611949682235718,
5.24745512008667
],
[
0.006599000189453363,
5.110554218292236,
1.825124979019165
],
[
6.983670234680176,
5.1277570724487305,
5.382655143737793
],
[
3.4975149631500244,
1.8422110080718994,
1.8175870180130005
],
[
3.5080320835113525,
1.925907015800476,
5.1780290603637695
],
[
3.4379289150238037,
5.127408981323242,
1.8545960187911987
],
[
3.547322988510132,
5.047968864440918,
5.300634860992432
],
[
1.7584929466247559,
0.16306300461292267,
1.7707890272140503
],
[
1.7622359991073608,
0.21535399556159973,
5.19313907623291
],
[
1.7971930503845215,
3.462351083755493,
1.8371740579605103
],
[
1.7005510330200195,
3.5112690925598145,
5.2871527671813965
],
[
5.3247599601745605,
0.2025199979543686,
1.6542960405349731
],
[
5.321918964385986,
0.10974500328302383,
5.205345153808594
],
[
5.287745952606201,
3.4966280460357666,
1.804772973060608
],
[
5.334219932556152,
3.4654929637908936,
5.377325057983398
],
[
1.8086309432983398,
1.799476981163025,
-0.04371599853038788
],
[
1.7544230222702026,
1.8252880573272705,
3.497360944747925
],
[
1.7267049551010132,
5.08736515045166,
0.06564600020647049
],
[
1.7388420104980469,
5.125545978546143,
3.584449052810669
],
[
5.2823638916015625,
1.8207080364227295,
-0.07148800045251846
],
[
5.30086088180542,
1.76140296459198,
3.459851026535034
],
[
5.251102924346924,
5.156827926635742,
0.07792700082063675
],
[
5.267628192901611,
5.1162309646606445,
3.6132590770721436
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_9_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1050875790885601292123511
|
1050875790885601292123511870515986917341577812835528570965034031052266076252657665796682222681088575684746878627078330833321539895956909094766328959729304
| 2025-04-16T19:57:31
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -171.108429
|
[
[
-2.806975841522217,
-6.109130859375,
1.2843128442764282
],
[
-1.6312679052352905,
-4.269902229309082,
-0.5674978494644165
],
[
-1.160422921180725,
-5.033488750457764,
-0.6895846724510193
],
[
0.07531406730413437,
-2.9473795890808105,
-0.13640594482421875
],
[
-1.2215672731399536,
-2.6890861988067627,
0.9286844730377197
],
[
0.08381897956132889,
-5.059493064880371,
-0.4599699378013611
],
[
1.3711775541305542,
-4.252099514007568,
-0.12722156941890717
],
[
1.6134155988693237,
-5.902274131774902,
0.2042851448059082
],
[
0.22061017155647278,
3.1986587047576904,
0.3881906569004059
],
[
-1.5248723030090332,
4.365214824676514,
0.5558568239212036
],
[
0.8153801560401917,
3.4749932289123535,
1.8687268495559692
],
[
-1.8567661046981812,
4.464727401733398,
0.31269654631614685
],
[
0.4772813618183136,
3.9210362434387207,
0.9146478176116943
],
[
1.1366221904754639,
2.0775301456451416,
0.7619971036911011
],
[
2.6153156757354736,
6.286205768585205,
0.8966708183288574
],
[
1.8982957601547241,
2.980022430419922,
0.7372322678565979
],
[
0.9991732835769653,
-4.953803539276123,
-1.1253576278686523
],
[
-1.5029795169830322,
1.448571801185608,
-0.22446079552173615
],
[
-0.5130894780158997,
-3.9985098838806152,
1.0492485761642456
],
[
-0.5837592482566833,
1.395576000213623,
-0.5838750600814819
],
[
-0.11113116890192032,
-1.5819756984710693,
1.4179184436798096
],
[
2.4875197410583496,
-5.41625452041626,
-1.8464670181274414
],
[
-0.25832778215408325,
-0.9545937776565552,
-0.43861156702041626
],
[
2.8834614753723145,
-4.728991508483887,
0.19958427548408508
],
[
1.480249047279358,
1.692117691040039,
0.32816511392593384
],
[
0.7709022760391235,
4.035764217376709,
-0.8542085289955139
],
[
-2.28375244140625,
2.3046915531158447,
1.6714740991592407
],
[
-3.3397374153137207,
2.5286076068878174,
-3.381913185119629
],
[
1.5876024961471558,
4.573923587799072,
-0.7175754308700562
],
[
-0.201152041554451,
2.830273389816284,
-0.6772709488868713
],
[
-0.28977736830711365,
3.198613405227661,
-1.5066249370574951
],
[
-1.2313262224197388,
3.1193528175354004,
-0.18250086903572083
]
] |
[
[
325.9664611816406,
-11.351351737976074,
1.564892053604126
],
[
-11.351351737976074,
211.0061492919922,
2.927027940750122
],
[
1.564892053604126,
2.9270288944244385,
285.0205078125
]
] | true
| null | null | null | null | null | 6.867334
| 4.076176
| null |
CO_7470114652684444977169381
|
7470114652684444977169381047818435532368601776288976661655128489180739439445925474743113041731645534847061841342015406278288718188998827728283838838806265
|
1113845965018487285800398786500895185367413878717389422208984445825885458831319052799884707456481545865652799999657272836278684974716902121545270047938364
|
[
[
7.0421037673950195,
0,
0
],
[
0,
4.929472923278809,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.21079500019550323,
1.1322979927062988,
6.963836193084717
],
[
0.2412559986114502,
0.8014079928398132,
3.4941799640655518
],
[
0.31251299381256104,
3.4416050910949707,
0.01860699988901615
],
[
0.2836720049381256,
3.407274007797241,
3.452929973602295
],
[
3.782423973083496,
0.7590069770812988,
6.991996765136719
],
[
3.794706106185913,
1.0980650186538696,
3.501939058303833
],
[
3.6376709938049316,
3.3862900733947754,
6.960896968841553
],
[
3.6989998817443848,
3.429934024810791,
3.514302968978882
],
[
6.752912998199463,
1.920577049255371,
1.774001955986023
],
[
6.975492000579834,
1.8999580144882202,
5.158874988555908
],
[
6.812653064727783,
4.434576988220215,
1.6731209754943848
],
[
6.857701778411865,
4.205193042755127,
5.27786111831665
],
[
3.3186159133911133,
1.8420939445495605,
1.6486870050430298
],
[
3.222644090652466,
1.9082549810409546,
5.280034065246582
],
[
3.22012996673584,
4.212338924407959,
1.7070879936218262
],
[
3.3088889122009277,
4.530918121337891,
5.211542129516602
],
[
1.4967989921569824,
0.9787439703941345,
1.7935700416564941
],
[
1.5127079486846924,
0.572281002998352,
5.304396152496338
],
[
1.5187950134277344,
3.3325040340423584,
1.741603970527649
],
[
1.640504002571106,
3.181062936782837,
5.319660186767578
],
[
5.024547100067139,
0.671288013458252,
1.7604960203170776
],
[
5.076438903808594,
1.1011070013046265,
5.398252010345459
],
[
5.056820869445801,
3.258971929550171,
1.872871994972229
],
[
4.935984134674072,
3.4175660610198975,
5.289715766906738
],
[
1.9855279922485352,
1.9524860382080078,
7.019302845001221
],
[
1.9204790592193604,
1.8792619705200195,
3.6022439002990723
],
[
2.0002660751342773,
4.546136856079102,
7.033905029296875
],
[
2.0897789001464844,
4.4799981117248535,
3.5817830562591553
],
[
5.366878032684326,
1.9667320251464844,
0.15489299595355988
],
[
5.573696136474609,
1.9946240186691284,
3.570451021194458
],
[
5.513606071472168,
4.308374881744385,
0.05056599900126457
],
[
5.529759883880615,
4.454319953918457,
3.592155933380127
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_3_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1050847291845176824416570
|
10508472918451768244165700526385985286628755662008498760530291399629810087033241368813081314538207117945103102970792131883491242634583987756885837409979382
| 2025-04-16T20:39:54
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -102.57531
|
[
[
-0.2106127142906189,
0.29356324672698975,
-1.1194771528244019
],
[
1.675083041191101,
0.4996013045310974,
1.3467953205108643
],
[
-0.2581436038017273,
0.36026597023010254,
-0.008451920002698898
],
[
-0.09266065806150436,
0.031059009954333305,
-0.6147860288619995
],
[
0.5813134908676147,
0.08947732299566269,
0.6233570575714111
],
[
-0.6758434176445007,
0.46340256929397583,
0.5615419745445251
],
[
0.3756428360939026,
0.18594959378242493,
0.5282840132713318
],
[
-1.1490259170532227,
-0.4023360311985016,
-0.2512138783931732
],
[
-1.9396023750305176,
0.3738739490509033,
-0.4930585026741028
],
[
1.1955126523971558,
0.44401124119758606,
0.6912358999252319
],
[
-0.38591986894607544,
-1.1425648927688599,
-0.9198905825614929
],
[
0.13103827834129333,
0.27316340804100037,
0.122100330889225
],
[
0.08477342128753662,
-0.16053444147109985,
0.3673248589038849
],
[
-0.18188472092151642,
-0.23488102853298187,
-0.32361114025115967
],
[
1.8460649251937866,
0.034606460481882095,
-0.5133898258209229
],
[
-0.995294451713562,
-1.1082736253738403,
0.004214799962937832
]
] |
[
[
-16.68328285217285,
-0.8827440142631531,
3.1286211013793945
],
[
-0.8827440142631531,
-28.509077072143555,
4.093472957611084
],
[
3.1286211013793945,
4.093472957611084,
-20.570171356201172
]
] | true
| null | null | null | null | null | 2.206663
| 1.112602
| null |
CO_4599291142591271737788861
|
4599291142591271737788861779466553467205256796321685729377523191230487415415965282314252842680234547582391949042934097109969722709532961289364281044096539
|
8330953930603235771159456756604040821494633541466894131717878216782348409058809444216911793091583945276218304741249552881952232450878841070252096751989083
|
[
[
2.4873640537261963,
-5.600715160369873,
0
],
[
2.4873640537261963,
5.600715160369873,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.599753975868225,
-0.6451950073242188,
1.2096799612045288
],
[
1.3197400569915771,
-1.1369789838790894,
4.666190147399902
],
[
2.1660239696502686,
2.4403340816497803,
1.2023769617080688
],
[
2.5479559898376465,
1.685562014579773,
5.368865966796875
],
[
2.2200400829315186,
-3.6264350414276123,
0.8763459920883179
],
[
2.6865110397338867,
-3.522418975830078,
4.59503698348999
],
[
4.113390922546387,
-0.6124200224876404,
0.7694969773292542
],
[
4.067739963531494,
-0.6446020007133484,
5.138064861297607
],
[
1.2822140455245972,
0.6812469959259033,
3.1786069869995117
],
[
2.6870689392089844,
-5.127325057983398,
6.6527252197265625
],
[
2.435770034790039,
3.288724899291992,
3.4996230602264404
],
[
2.934791088104248,
3.597870111465454,
7.109115123748779
],
[
2.7262380123138428,
-1.951503038406372,
2.668816089630127
],
[
2.9488539695739746,
-1.8695729970932007,
7.411323070526123
],
[
3.357340097427368,
0.5627009868621826,
3.1547300815582275
],
[
3.1917550563812256,
1.279297947883606,
7.511676788330078
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_2_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4478620865078563604689484
|
4478620865078563604689484755686015493385464375552412307098033222044351475547561521430805010580467529932679019403611821716595987461858980997262569994733198
| 2025-04-17T17:35:57
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -14.038954
|
[
[
0.24356882274150848,
-0.2806577980518341,
0.2953246235847473
],
[
-0.24356740713119507,
0.2806583642959595,
-0.29532390832901
]
] |
[
[
-0.006080999970436096,
-0.19956499338150024,
0.08954399824142456
],
[
-0.19956499338150024,
-0.6413120031356812,
-0.0996680036187172
],
[
0.08954399824142456,
-0.0996680036187172,
-0.03539000079035759
]
] | true
| null | null | null | null | null | 0.47467
| 0.474669
| null |
CO_7077704684056992973878328
|
7077704684056992973878328781558307960956661087109729613311157028561767691478526225958848831878070415883001186769361593821344396963365395329523232767284170
|
3724016673034208027695994194589102912230697585489262180660304254151959425056453486923726096888947144756683062992095569751012626538826806191759620141103641
|
[
[
1.250391960144043,
-2.1657419204711914,
0
],
[
1.250391960144043,
2.1657419204711914,
0
],
[
0,
0,
4.033330917358398
]
] |
[
[
1.204393982887268,
0.7824620008468628,
0.9856420159339905
],
[
1.2963900566101074,
-0.7824620008468628,
3.0476889610290527
]
] |
[
true,
true,
true
] |
Co2
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4481565733795556819851545
|
4481565733795556819851545892001818890259037266058088169692134467291798759366249518389368730063909002989953557384780689464509500644367009010206038897869699
| 2025-04-17T18:26:41
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -113.431114
|
[
[
0.013925779610872269,
-0.8509644865989685,
0.7221084833145142
],
[
-0.11712130904197693,
0.10456406325101852,
0.01820524036884308
],
[
0.20814020931720734,
-0.26962345838546753,
-0.4065650403499603
],
[
0.07311947643756866,
-0.08848694711923599,
-0.07142449170351028
],
[
-0.7431840896606445,
0.6020662784576416,
0.6361517906188965
],
[
-0.13212959468364716,
-0.10581686347723007,
0.07267150282859802
],
[
0.5881372690200806,
0.4125072658061981,
0.5482946634292603
],
[
0.2396087497472763,
0.11610545217990875,
-0.1155509278178215
],
[
0.20924809575080872,
-0.9164474010467529,
-0.5773026943206787
],
[
0.10457946360111237,
1.1750457286834717,
-0.10581053793430328
],
[
0.035350970923900604,
-0.013122770003974438,
0.17795543372631073
],
[
-0.9299080967903137,
-0.6258324384689331,
-0.05867702141404152
],
[
-0.7719983458518982,
0.47968295216560364,
-0.44031664729118347
],
[
0.5491544008255005,
-0.503332793712616,
0.02918316051363945
],
[
0.6042426824569702,
0.4410644471645355,
-0.4389209747314453
],
[
0.038051851093769073,
0.022064460441470146,
2.8888967037200928
],
[
0.02992313914000988,
0.020798690617084503,
-2.879034996032715
]
] |
[
[
17.13347816467285,
-0.6295660138130188,
-0.15626299381256104
],
[
-0.6295660138130188,
18.190797805786133,
0.5498989820480347
],
[
-0.15626299381256104,
0.5498989820480347,
36.703582763671875
]
] | true
| null | null | null | null | null | 2.889232
| 0.967638
| null |
CO_1006723754984082198485250
|
10067237549840821984852502756974494747521517223235919797607360631874123527363416564813111112539116934629395695133355368350509324750537063777203945168294477
|
7468357787095067120736185851818315840128278952510805542366241520112544331109646759562189277960256377085024403535815641186123909095134213613316829796949267
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.002598999999463558,
1.6511160135269165,
2.1865251064300537
],
[
0.023638000711798668,
4.330974102020264,
0.0037499999161809683
],
[
2.4808249473571777,
1.476984977722168,
2.0529959201812744
],
[
-1.2582099437713623,
2.191883087158203,
0.013346999883651733
],
[
-1.1103119850158691,
3.531275987625122,
2.170883893966675
],
[
1.2732460498809814,
2.193932056427002,
8.1294527053833
],
[
1.111680030822754,
3.5452589988708496,
2.19555401802063
],
[
2.477552890777588,
4.327693939208984,
4.080089092254639
],
[
-0.02233400009572506,
1.6160370111465454,
5.9481987953186035
],
[
-0.01902499981224537,
4.31118106842041,
4.071899890899658
],
[
2.4998950958251953,
1.4326800107955933,
6.115656852722168
],
[
-1.251283049583435,
2.1689798831939697,
4.066475868225098
],
[
-1.090088963508606,
3.512700080871582,
5.942611217498779
],
[
1.2841039896011353,
2.145435094833374,
4.073461055755615
],
[
1.1122299432754517,
3.5096490383148193,
5.939787864685059
],
[
-0.011250999756157398,
0.04605500027537346,
0.8948540091514587
],
[
-2.4890639781951904,
4.327359199523926,
7.226456165313721
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_db_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4486336538947819661378924
|
4486336538947819661378924514778877107889601794364616877568823529493458464772555479199592026193276315971831356598920345274990966640445339900066258649430304
| 2025-04-16T15:43:10
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -78.734955
|
[
[
2.086869716644287,
-1.3931275606155396,
2.0423831939697266
],
[
1.5079785585403442,
-1.029708981513977,
-0.36855390667915344
],
[
2.0846474170684814,
-2.64790940284729,
0.17753633856773376
],
[
0.3236764967441559,
-1.9585069417953491,
1.7660856246948242
],
[
-1.7140613794326782,
4.066375732421875,
-0.6925582885742188
],
[
-0.3208504021167755,
-1.5871883630752563,
1.8064504861831665
],
[
-2.2035789489746094,
-0.5338209867477417,
-0.29717308282852173
],
[
-1.4501315355300903,
1.7450737953186035,
1.6334925889968872
],
[
2.7495527267456055,
-0.5010018348693848,
0.5134267807006836
],
[
1.8546401262283325,
4.820254325866699,
-0.6461458802223206
],
[
-0.04217199981212616,
-1.8749003410339355,
-0.774348795413971
],
[
-1.8200122117996216,
-3.912883996963501,
0.23465697467327118
],
[
0.3362298011779785,
3.364910364151001,
-2.625594139099121
],
[
1.5102262496948242,
2.771085262298584,
-1.4845162630081177
],
[
-2.6322743892669678,
2.2215230464935303,
-0.800559937953949
],
[
-2.270235061645508,
-3.5496225357055664,
-0.48413845896720886
]
] |
[
[
169.0879364013672,
16.624359130859375,
-2.5727291107177734
],
[
16.624359130859375,
182.0679473876953,
-9.140459060668945
],
[
-2.5727291107177734,
-9.140459060668945,
93.63903045654297
]
] | true
| null | null | null | null | null | 5.205002
| 3.315559
| null |
CO_1071143703254615844414971
|
10711437032546158444149717918666475747326428656577063896983855657177087749643017061403930627957393010666447909511306933432464039508178209466220235744849646
|
5494670053250860881613589687226215849848373511035507394562787723993987971636810151104383490310875285282753737597857289489986989681378520437766941906860133
|
[
[
2.4873640537261963,
-3.0157690048217773,
0
],
[
2.4873640537261963,
3.0157690048217773,
0
],
[
0,
0,
8.126580238342285
]
] |
[
[
1.0173280239105225,
-0.8137890100479126,
0.8960779905319214
],
[
1.0977100133895874,
-0.8299139738082886,
5.382587909698486
],
[
2.2448129653930664,
0.7489429712295532,
1.00033700466156
],
[
2.2936480045318604,
0.7260239720344543,
4.802416801452637
],
[
2.7218360900878906,
-1.9562820196151733,
1.0699340105056763
],
[
2.6915500164031982,
-2.0120339393615723,
4.840742111206055
],
[
3.9416940212249756,
-0.40516701340675354,
0.9550520181655884
],
[
3.8984310626983643,
-0.44320300221443176,
5.228366851806641
],
[
1.117887020111084,
0.49954500794410706,
2.79489803314209
],
[
1.0613830089569092,
0.2971569895744324,
7.2527241706848145
],
[
2.3573639392852783,
2.1186249256134033,
3.323452949523926
],
[
2.237665891647339,
1.98055899143219,
7.002533912658691
],
[
2.6154708862304688,
-0.7957689762115479,
3.311724901199341
],
[
2.734921932220459,
-0.780955970287323,
7.059299945831299
],
[
3.851322889328003,
0.7558550238609314,
2.763943910598755
],
[
3.9147980213165283,
0.9104070067405701,
7.328579902648926
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_3_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4483363485455341333019612
|
448336348545534133301961207275705516269090293932539274440586324276272531967768958243566421103750587855337187536279867716801913752678432584857605146924936
| 2025-04-16T20:27:55
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -213.626541
|
[
[
-0.08370038121938705,
1.2366455793380737,
-0.6240911483764648
],
[
0.7651536464691162,
0.1443336457014084,
0.5881149172782898
],
[
0.09010130167007446,
0.09033273160457611,
0.11539678275585175
],
[
-0.2122115194797516,
-0.40323296189308167,
-0.050479378551244736
],
[
0.02514135092496872,
-0.48804712295532227,
0.42491671442985535
],
[
0.5861644148826599,
0.4933120608329773,
-0.1326097846031189
],
[
-0.005909520201385021,
0.1343657374382019,
-0.2603050172328949
],
[
0.1633404940366745,
-0.34795504808425903,
-0.3546530604362488
],
[
-0.6339260935783386,
0.3235543370246887,
-0.8706898093223572
],
[
-1.7444603443145752,
-0.7673469185829163,
-0.10631045699119568
],
[
-0.7944965362548828,
-1.1998759508132935,
0.4395385682582855
],
[
0.08169954270124435,
-0.14255906641483307,
0.5095977783203125
],
[
0.277518630027771,
-0.6806108355522156,
-0.06912656873464584
],
[
0.9811803698539734,
0.360962837934494,
0.6788098216056824
],
[
0.8309670090675354,
-0.6264018416404724,
-0.351044237613678
],
[
0.3124668598175049,
0.14246439933776855,
0.427749365568161
],
[
0.16044917702674866,
0.8062933683395386,
0.21106554567813873
],
[
-1.1759616136550903,
0.7420077919960022,
0.9760492444038391
],
[
-0.8960656523704529,
-0.7374159097671509,
-0.20785121619701385
],
[
-0.35220980644226074,
-0.18367351591587067,
0.14418993890285492
],
[
0.17571985721588135,
-0.06162166967988014,
-0.10474830120801926
],
[
0.3491058051586151,
-0.535100519657135,
-0.12687508761882782
],
[
0.0658678263425827,
-0.42826738953590393,
-1.5676621198654175
],
[
-0.049508001655340195,
0.9452869892120361,
0.4240242838859558
],
[
0.17886081337928772,
-0.0581481009721756,
-0.16969028115272522
],
[
0.04159395024180412,
-0.4715414047241211,
-0.5445138216018677
],
[
0.3242551386356354,
0.10757318884134293,
-0.14556071162223816
],
[
0.5506882667541504,
0.82517409324646,
0.1306341141462326
],
[
-0.43036627769470215,
0.1712779998779297,
0.3912909924983978
],
[
0.2717156708240509,
0.2376788854598999,
0.39662814140319824
],
[
0.14540474116802216,
0.3699890673160553,
-0.1729845404624939
]
] |
[
[
-1.1622339487075806,
-0.4044019877910614,
0.11101199686527252
],
[
-0.4044019877910614,
-6.449883937835693,
-0.3158259987831116
],
[
0.11101199686527252,
-0.3158259987831116,
0.5141040086746216
]
] | true
| null | null | null | null | null | 1.908734
| 0.823902
| null |
CO_7204625897718312014132002
|
7204625897718312014132002871411104165074352287081611472508373221383581291679759345323072758563895094486148339527959917947535309604138854258862192938189880
|
13250904187985825851374020187857215261680163124611559365151201241217890325182196823698448688076395433288674603739438844539091251702417441822047218926299923
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.03133000060915947,
6.941256046295166,
3.628793954849243
],
[
7.032769203186035,
3.5623059272766113,
7.032550811767578
],
[
0.012203999795019627,
3.5979700088500977,
3.6644439697265625
],
[
3.606365919113159,
0.07677300274372101,
0.09961900115013123
],
[
3.6091558933258057,
0.10694000124931335,
3.3757259845733643
],
[
3.5062739849090576,
3.474886894226074,
0.02347799949347973
],
[
3.5731348991394043,
3.534821033477783,
3.6106770038604736
],
[
7.002117156982422,
1.948227047920227,
1.8202190399169922
],
[
0.11007799953222275,
1.6099050045013428,
5.507688999176025
],
[
0.36289501190185547,
5.3442301750183105,
1.8281949758529663
],
[
0.09198299795389175,
5.588137149810791,
5.41084098815918
],
[
3.695241928100586,
1.8218439817428589,
1.7879010438919067
],
[
3.525460958480835,
1.8985719680786133,
5.282933235168457
],
[
3.3396201133728027,
5.277215957641602,
1.7107130289077759
],
[
3.5209500789642334,
5.388948917388916,
5.405539035797119
],
[
1.689789056777954,
0.19151799380779266,
1.8182120323181152
],
[
1.9243899583816528,
7.010650157928467,
5.155801773071289
],
[
1.9407800436019897,
3.3193609714508057,
1.644881010055542
],
[
1.8504509925842285,
3.695348024368286,
5.422929763793945
],
[
5.533760070800781,
7.014901161193848,
1.7607519626617432
],
[
5.227715969085693,
0.09398599714040756,
5.305509090423584
],
[
5.26055908203125,
3.76882004737854,
1.816648006439209
],
[
5.325407028198242,
3.5983290672302246,
5.532745838165283
],
[
1.780653953552246,
1.5431710481643677,
6.988225936889648
],
[
1.7178510427474976,
1.8684959411621094,
3.640160083770752
],
[
1.7270070314407349,
5.5344438552856445,
0.05101900175213814
],
[
1.829908013343811,
5.223287105560303,
3.6069250106811523
],
[
5.295849800109863,
1.6755260229110718,
0.0327490009367466
],
[
5.436704158782959,
1.7922929525375366,
3.5397861003875732
],
[
5.312472820281982,
5.359850883483887,
0.012369999662041664
],
[
5.256393909454346,
5.2723588943481445,
3.650681972503662
]
] |
[
true,
true,
true
] |
Co31
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_vacancies_Vac_0_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4491887661642831768956363
|
4491887661642831768956363302713876859584818543774866310540186610145540071763724916638955560501245482831994906444143709991950119914728454830077816389409133
| 2025-04-16T21:13:40
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -109.286575
|
[
[
0.6930378675460815,
0.05207126960158348,
2.6926276683807373
],
[
-1.8486052751541138,
1.6403676271438599,
-0.6529048085212708
],
[
0.43068426847457886,
-0.828199028968811,
0.10154006630182266
],
[
0.19693899154663086,
-0.31030672788619995,
1.099181056022644
],
[
0.6804463267326355,
-1.2780232429504395,
2.722515821456909
],
[
-0.3605259656906128,
-2.901496171951294,
1.834632158279419
],
[
-0.9114832878112793,
0.6800261735916138,
0.6956103444099426
],
[
-0.13353069126605988,
2.004713296890259,
0.9723377227783203
],
[
1.6948143243789673,
0.17281502485275269,
-1.3057730197906494
],
[
-1.2702189683914185,
-0.5792652368545532,
-0.851207435131073
],
[
0.9345788359642029,
-0.7951321005821228,
-1.7418034076690674
],
[
-0.5397891402244568,
0.9542691707611084,
-1.66241455078125
],
[
-0.3895505666732788,
1.4218558073043823,
-1.901126742362976
],
[
1.191635251045227,
-1.9776469469070435,
-1.0985368490219116
],
[
-0.4984484612941742,
0.21000996232032776,
-0.08528193831443787
],
[
0.129914328455925,
1.5340209007263184,
-0.8198151588439941
]
] |
[
[
6.462238788604736,
0.5786799788475037,
-0.6486600041389465
],
[
0.5786799788475037,
9.655712127685547,
1.3693439960479736
],
[
-0.6486600041389465,
1.3693439960479736,
11.43004035949707
]
] | true
| null | null | null | null | null | 3.451744
| 2.043351
| null |
CO_1251332866497797142778598
|
12513328664977971427785982886736563187646422949993033724034298155917249162820026041618868451840995064001282241023423403737373597306031655598557487625425393
|
8081299527526386080789298890062700870273766855891395122761068560334709125740962131444107856039888340557662724039824733764294674564525926540224158774876300
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.1180139780044556,
-0.49261200428009033,
0.8204879760742188
],
[
3.997446060180664,
3.3900630474090576,
5.1708269119262695
],
[
2.2304799556732178,
1.6370680332183838,
1.108288049697876
],
[
2.6152870655059814,
1.2526750564575195,
4.947519779205322
],
[
2.165821075439453,
-2.5707969665527344,
0.7950360178947449
],
[
5.1151652336120605,
1.5167640447616577,
4.979269981384277
],
[
3.718549966812134,
-0.5920760035514832,
1.0004709959030151
],
[
3.9214720726013184,
-0.9956160187721252,
5.140796184539795
],
[
3.491734027862549,
-3.7923080921173096,
3.1764209270477295
],
[
6.3580121994018555,
0.8585140109062195,
7.049376964569092
],
[
4.8597331047058105,
-1.466048002243042,
3.223050117492676
],
[
5.163726806640625,
-1.469419002532959,
7.170661926269531
],
[
2.468782901763916,
-1.6144729852676392,
3.1248209476470947
],
[
4.909008979797363,
3.0780019760131836,
7.243714809417725
],
[
3.6572110652923584,
0.6483219861984253,
3.000296115875244
],
[
3.906291961669922,
0.6119400262832642,
7.061635971069336
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_10_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4487873017515084767449905
|
4487873017515084767449905341186251673661972282165146249749775442512176281851665917589361953782556581026677076858238139003306105723905342801898622153556617
| 2025-04-16T18:47:00
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -174.044708
|
[
[
-0.11448843032121658,
-0.12767894566059113,
-4.6189866065979
],
[
-0.11379317939281464,
0.048738349229097366,
-2.842290163040161
],
[
-0.013375000096857548,
0.07396122068166733,
-4.516031265258789
],
[
-0.24060532450675964,
0.06248234957456589,
-2.723196268081665
],
[
0.1792880892753601,
-0.233931303024292,
-4.89620304107666
],
[
0.09691546112298965,
0.22157946228981018,
-2.5309863090515137
],
[
-0.11760807037353516,
0.1277298629283905,
-4.423790454864502
],
[
-0.117192342877388,
0.11545027047395706,
-2.985144853591919
],
[
-0.2691831588745117,
0.14646896719932556,
2.8579351902008057
],
[
0.3083113729953766,
-0.13580691814422607,
4.51898717880249
],
[
0.028627410531044006,
-0.09976968914270401,
2.5725040435791016
],
[
0.20436300337314606,
0.2415248453617096,
4.638129711151123
],
[
0.008544480428099632,
0.28785452246665955,
2.8577523231506348
],
[
-0.39524218440055847,
-0.12172791361808777,
4.695550441741943
],
[
0.4005581736564636,
0.11690898984670639,
2.731623649597168
],
[
-0.02423601970076561,
0.1392260193824768,
4.6051177978515625
],
[
0.042661748826503754,
-0.15805268287658691,
3.7212562561035156
],
[
0.1423444300889969,
0.33283039927482605,
4.707248210906982
],
[
-0.2393832802772522,
-0.3420800566673279,
2.198120355606079
],
[
0.01144501008093357,
-0.3205593526363373,
5.104640483856201
],
[
0.04376215860247612,
0.14312900602817535,
2.4036760330200195
],
[
0.019269369542598724,
0.1459902822971344,
4.860846996307373
],
[
-0.06067182123661041,
0.08852498978376389,
2.7934658527374268
],
[
-0.10632847994565964,
0.02693469077348709,
3.915123462677002
],
[
-0.1462552845478058,
0.2787274420261383,
-5.091536521911621
],
[
-0.1830831617116928,
-0.1648738533258438,
-2.257056474685669
],
[
0.12717050313949585,
-0.5254797339439392,
-4.79838752746582
],
[
0.26624569296836853,
-0.44043150544166565,
-3.136556386947632
],
[
-0.02208317071199417,
0.13794256746768951,
-4.100159645080566
],
[
-0.13533462584018707,
0.1499427855014801,
-2.966024160385132
],
[
0.1240231916308403,
-0.16976462304592133,
-4.61109733581543
],
[
0.2950741648674011,
-0.046177301555871964,
-2.686424732208252
]
] |
[
[
286.2425537109375,
0.030216999351978302,
0.11007700115442276
],
[
0.030216999351978302,
286.19677734375,
0.3157320022583008
],
[
0.11007700115442276,
0.3157320022583008,
258.9647521972656
]
] | true
| null | null | null | null | null | 5.114709
| 3.710115
| null |
CO_9287632176111546786025240
|
9287632176111546786025240602328022627363305118453459968068449503967715648829535482747412063526197428817164100654612711403674137723863423626993794810444564
|
5013253516888634704447078106936374927815053448886331403302101138264546533915812105472942451337794500615129620789825121544536045382836963621821952899040606
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
4.929472923278809
]
] |
[
[
0.01116000022739172,
0.007290000095963478,
0.9097170233726501
],
[
0.00710600009188056,
7.039693832397461,
3.311250925064087
],
[
7.000786781311035,
3.5185000896453857,
0.8999800086021423
],
[
0.012350000441074371,
3.5208189487457275,
3.327425003051758
],
[
3.524625062942505,
0.012900999747216702,
0.902114987373352
],
[
3.529932975769043,
0.006941999774426222,
3.3168718814849854
],
[
3.534034013748169,
3.5293149948120117,
0.9196000099182129
],
[
3.4846599102020264,
3.5253899097442627,
3.3090600967407227
],
[
7.0342888832092285,
1.7646900415420532,
1.9700130224227905
],
[
7.009309768676758,
1.760403037071228,
4.364728927612305
],
[
0.017707999795675278,
5.279545783996582,
1.9738160371780396
],
[
0.024327000603079796,
5.2769269943237305,
4.377655982971191
],
[
3.4990150928497314,
1.758465051651001,
1.950624942779541
],
[
3.519932985305786,
1.7804080247879028,
4.375901222229004
],
[
3.5457229614257812,
5.294312953948975,
1.9678020477294922
],
[
3.5413899421691895,
5.277699947357178,
4.377749919891357
],
[
1.7705249786376953,
7.02885103225708,
1.9408739805221558
],
[
1.7614710330963135,
7.004333019256592,
4.356332778930664
],
[
1.7420439720153809,
3.5016729831695557,
1.9474940299987793
],
[
1.7525269985198975,
3.5129098892211914,
4.391271114349365
],
[
5.286159992218018,
0.0043680001981556416,
1.952983021736145
],
[
5.2930707931518555,
0.015350000001490116,
4.386919975280762
],
[
5.275125026702881,
3.5383620262145996,
2.0153160095214844
],
[
5.261655807495117,
3.527466058731079,
4.361114025115967
],
[
1.7388559579849243,
1.7272119522094727,
0.9030259847640991
],
[
1.7543469667434692,
1.7466059923171997,
3.31412410736084
],
[
1.7818729877471924,
5.277809143066406,
0.9259949922561646
],
[
1.7821149826049805,
5.260361194610596,
3.3136610984802246
],
[
5.27174711227417,
1.79140305519104,
0.9039090275764465
],
[
5.258502006530762,
1.7488199472427368,
3.3048319816589355
],
[
5.305739879608154,
5.277711868286133,
0.9034990072250366
],
[
5.299449920654297,
5.315022945404053,
3.329586982727051
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_5_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4490818379458186239971215
|
4490818379458186239971215177744119233679395112679233725952649835578013359467174784127569585170227770847794311766456328056665840622469577303951863191535984
| 2025-04-16T21:29:37
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -205.557312
|
[
[
0.10826703161001205,
1.341662883758545,
-0.4029240012168884
],
[
-0.1994742751121521,
0.5531254410743713,
-0.11784566938877106
],
[
2.956205368041992,
-1.9997246265411377,
-0.28519558906555176
],
[
-1.3984063863754272,
0.7513138651847839,
0.519253134727478
],
[
-0.1889990270137787,
0.6286238431930542,
0.1581898033618927
],
[
0.25768348574638367,
0.010593010112643242,
-0.36375147104263306
],
[
-0.07298938930034637,
-0.0306472796946764,
-0.2042963057756424
],
[
0.20077219605445862,
0.5662130117416382,
0.3273617923259735
],
[
0.5374743938446045,
0.17562712728977203,
0.12086852639913559
],
[
0.931286633014679,
0.7778313159942627,
0.19081641733646393
],
[
-0.28795126080513,
-0.0656333863735199,
0.14248907566070557
],
[
-0.03311581164598465,
-0.08306004106998444,
-0.17106926441192627
],
[
0.41522857546806335,
0.06405232101678848,
-0.23574724793434143
],
[
0.404070109128952,
-0.06983806937932968,
-0.4987621307373047
],
[
-0.3180030286312103,
-0.05112119019031525,
1.1559661626815796
],
[
0.510113000869751,
-0.24045002460479736,
-0.37551185488700867
],
[
-0.6621813178062439,
-0.5804080963134766,
0.29506877064704895
],
[
-0.16059209406375885,
-0.8936124444007874,
0.04120346158742905
],
[
-0.32498225569725037,
-0.037991199642419815,
-1.2155076265335083
],
[
0.49241331219673157,
-0.30659958720207214,
1.1903891563415527
],
[
-0.5806006193161011,
-0.18290750682353973,
-0.13058145344257355
],
[
-1.1149078607559204,
-1.0150935649871826,
1.2600308656692505
],
[
-0.18373000621795654,
-0.25169801712036133,
0.19688427448272705
],
[
0.04453175887465477,
0.7364932894706726,
-0.2698076069355011
],
[
-0.19149859249591827,
0.1468932032585144,
0.2399992048740387
],
[
0.8658716082572937,
-1.3272929191589355,
-0.7951852083206177
],
[
-0.05216629058122635,
0.3848051130771637,
0.49111390113830566
],
[
0.06248011067509651,
-0.2832213342189789,
-0.7727980613708496
],
[
-0.025335319340229034,
0.25778645277023315,
0.035750869661569595
],
[
0.2854933440685272,
0.0026921399403363466,
-0.6268354058265686
],
[
-2.213494300842285,
1.175240397453308,
0.3461363613605499
],
[
-0.06626071035861969,
-0.15096651017665863,
-0.24512110650539398
]
] |
[
[
-47.93736267089844,
-1.035493016242981,
-2.6920390129089355
],
[
-1.035493016242981,
-42.96253967285156,
-1.3690550327301025
],
[
-2.6920390129089355,
-1.3690550327301025,
-45.203521728515625
]
] | true
| null | null | null | null | null | 3.580417
| 0.941094
| null |
CO_1213021968109023426168307
|
12130219681090234261683076396957518655489237225159627061064557844772573730199951738984452231892883087756259663733556933087746177881572557274483313160329216
|
5589662295901171385420631133720463571195825373515434378989849606497225678471558939007860788242951748224959417114571248625248097969450920688170425515647609
|
[
[
9.15473461151123,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
8.212082862854004,
6.646395206451416,
0.36499500274658203
],
[
0.663673996925354,
6.775455951690674,
3.332073926925659
],
[
7.915748119354248,
4.4408860206604,
7.039048194885254
],
[
9.02435302734375,
3.2140820026397705,
4.0166192054748535
],
[
4.016729831695557,
6.780031204223633,
7.026127815246582
],
[
3.4302499294281006,
0.23824599385261536,
3.491132974624634
],
[
4.039477825164795,
3.7697980403900146,
6.955883026123047
],
[
3.6831068992614746,
2.9692111015319824,
3.323667049407959
],
[
8.147989273071289,
1.4224239587783813,
2.1259400844573975
],
[
7.991203784942627,
0.5532879829406738,
4.560198783874512
],
[
8.386259078979492,
5.1886138916015625,
2.289499044418335
],
[
0.43674200773239136,
5.6284332275390625,
5.488371849060059
],
[
3.2075679302215576,
2.0260939598083496,
1.2683420181274414
],
[
3.8243930339813232,
1.8031569719314575,
5.6012959480285645
],
[
4.03292179107666,
5.280484199523926,
1.7426420450210571
],
[
3.5163381099700928,
5.4946980476379395,
5.183891773223877
],
[
1.773563027381897,
0.3276650011539459,
1.1603540182113647
],
[
1.7049330472946167,
0.8460630178451538,
5.719007968902588
],
[
0.96151202917099,
3.3699278831481934,
1.913329005241394
],
[
1.9307860136032104,
3.5828919410705566,
5.142505168914795
],
[
6.0985798835754395,
0.40155598521232605,
1.6659539937973022
],
[
6.063839912414551,
6.884060859680176,
5.300044059753418
],
[
5.817102909088135,
3.4279611110687256,
1.939532995223999
],
[
5.474445819854736,
3.655419111251831,
5.031211853027344
],
[
0.14827300608158112,
2.056217908859253,
6.846414089202881
],
[
1.5315519571304321,
1.8965799808502197,
3.5535008907318115
],
[
1.8468270301818848,
4.8186540603637695,
0.18401099741458893
],
[
2.0310370922088623,
5.035536766052246,
3.344449043273926
],
[
6.002220153808594,
1.829224944114685,
6.784082889556885
],
[
5.6467390060424805,
1.5786190032958984,
3.892472982406616
],
[
6.016179084777832,
5.079146862030029,
0.1331939995288849
],
[
5.857231140136719,
5.652842998504639,
3.295974016189575
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_0_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0502/MD_4769414187976683966140502.json
| null |
{"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4495809169538641585151022
|
4495809169538641585151022539230976579974113285026968357326198552232028590126384469226361881352261700107546873257315177983098782426755491476108207798532436
| 2025-04-16T15:18:43
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.905762
|
[
[
-2.550206184387207,
-2.0593204498291016,
-0.7435792088508606
],
[
-1.8236628770828247,
-3.6230826377868652,
0.04464171081781387
],
[
1.0472774505615234,
2.7847018241882324,
0.5062638521194458
],
[
1.6522701978683472,
3.9295501708984375,
0.6716507077217102
],
[
-1.2299377918243408,
-1.56653892993927,
-0.8556137084960938
],
[
1.262424111366272,
1.1314783096313477,
0.2224048525094986
],
[
0.3528447449207306,
1.726240634918213,
-0.09174846857786179
],
[
-2.214345932006836,
-1.2355005741119385,
-0.9877222776412964
],
[
-0.2859943211078644,
-1.1346684694290161,
1.0894503593444824
],
[
-2.6602180004119873,
-3.799192428588867,
-0.057712238281965256
],
[
1.0068728923797607,
1.3680906295776367,
-0.3175934851169586
],
[
2.958268880844116,
4.793087005615234,
1.1958268880844116
],
[
-0.7019960880279541,
-1.9583547115325928,
0.04663040116429329
],
[
-0.930496335029602,
-3.0826447010040283,
0.3515546917915344
],
[
2.657989501953125,
1.6709030866622925,
-1.0189826488494873
],
[
1.4600244760513306,
1.0545977354049683,
-0.054881248623132706
]
] |
[
[
14.614530563354492,
21.753772735595703,
3.647150993347168
],
[
21.753772735595703,
34.94735336303711,
5.609498023986816
],
[
3.647150993347168,
5.609498023986816,
10.749865531921387
]
] | true
| null | null | null | null | null | 5.758041
| 2.953744
| null |
CO_3818991612717571702068133
|
3818991612717571702068133653761582867832195291169997298328068972020181479141308046297551083120812586546225303459639354567266673061185938944545166883043607
|
298282640130319111098501670044431156790577765135242309333701960834084107180985127944886948534630879151215361073360628725161613421090366222322328709699805
|
[
[
2.500783920288086,
-5.081718921661377,
0
],
[
2.500783920288086,
3.5812489986419678,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.6468939781188965,
-0.3177349865436554,
2.6912360191345215
],
[
1.5922850370407104,
-0.43029600381851196,
6.989029884338379
],
[
2.7904109954833984,
1.2615129947662354,
3.274327039718628
],
[
2.5223090648651123,
1.234076976776123,
7.129189968109131
],
[
2.7164878845214844,
-2.510967969894409,
3.2098801136016846
],
[
2.633344888687134,
-2.634516954421997,
6.842798233032227
],
[
4.39590311050415,
-1.2274889945983887,
3.0103020668029785
],
[
4.5214009284973145,
-1.1070539951324463,
7.261859893798828
],
[
3.0834789276123047,
-3.805345058441162,
0.9193980097770691
],
[
0.77497398853302,
0.9874759912490845,
4.91794490814209
],
[
2.3332159519195557,
2.511820077896118,
1.1483039855957031
],
[
1.9802449941635132,
2.450407028198242,
5.08642578125
],
[
2.506577968597412,
-1.5538990497589111,
0.837103009223938
],
[
2.212996006011963,
-0.8022900223731995,
4.786980152130127
],
[
3.1208860874176025,
0.36080101132392883,
1.2052769660949707
],
[
3.6819310188293457,
0.5017809867858887,
5.223241806030273
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_7_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4527509482462645937926381
|
4527509482462645937926381747903502547587313557852144612676003808200794978618812090907916105353906010111084702638584178033604333803864665348594026492087955
| 2025-04-16T20:19:02
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -109.840439
|
[
[
-0.816020667552948,
0.42655041813850403,
-0.035709530115127563
],
[
-0.3911254405975342,
0.6383233666419983,
1.2234101295471191
],
[
0.20124556124210358,
0.45825639367103577,
0.15858136117458344
],
[
0.8996248841285706,
0.2429351955652237,
-0.9106568098068237
],
[
0.8504402041435242,
-0.8158104419708252,
0.7381680011749268
],
[
0.49138790369033813,
-0.20255856215953827,
-0.48820748925209045
],
[
-0.24299758672714233,
-2.3517773151397705,
-0.9375146627426147
],
[
-0.04694085940718651,
-0.12490838766098022,
0.713843584060669
],
[
-0.09218770265579224,
-0.9995573163032532,
-0.05807105079293251
],
[
-0.5529018640518188,
0.4705188274383545,
0.44698846340179443
],
[
-0.4467315077781677,
1.363587737083435,
-0.3525643050670624
],
[
-1.352543592453003,
-1.7842952013015747,
-1.3091853857040405
],
[
-0.04150034859776497,
1.0020396709442139,
-0.9297792911529541
],
[
2.467142343521118,
0.23458614945411682,
0.10195201635360718
],
[
0.37763282656669617,
0.29227349162101746,
0.2679516077041626
],
[
-1.304745078086853,
1.1494343280792236,
1.3704617023468018
]
] |
[
[
3.0667030811309814,
3.2451839447021484,
-2.726699113845825
],
[
3.2451839447021484,
7.149168014526367,
-0.6120349764823914
],
[
-2.726699113845825,
-0.6120349764823914,
10.080550193786621
]
] | true
| null | null | null | null | null | 2.593656
| 1.381523
| null |
CO_5600521824324638750215176
|
5600521824324638750215176435270147947937657094573092690097311483502631240850158369064900129804577753912381841657089518963285089669224677632422097590069958
|
4327369187922135310644980293614094158610152527582419011826787544601687792793373505717044559835682129593384115683307822684250818032680530774387824132127930
|
[
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
2.41999888420105,
0,
8.066661834716797
]
] |
[
[
3.719480037689209,
3.78501296043396,
3.0140950679779053
],
[
6.382317066192627,
-0.9978979825973511,
7.012834072113037
],
[
2.1868278980255127,
1.70442795753479,
3.131319046020508
],
[
4.869239807128906,
-3.022331953048706,
7.160100936889648
],
[
4.675591945648193,
1.7012460231781006,
2.8516600131988525
],
[
4.933168888092041,
1.269914984703064,
7.093481063842773
],
[
3.6398959159851074,
-0.30819499492645264,
3.112481117248535
],
[
3.720613956451416,
-0.8058750033378601,
7.003003120422363
],
[
1.3345799446105957,
0.6904469728469849,
1.0148769617080688
],
[
3.8945069313049316,
-3.530811071395874,
5.059214115142822
],
[
2.8628480434417725,
2.543642044067383,
1.0639100074768066
],
[
5.080090045928955,
-1.124021053314209,
5.206999778747559
],
[
2.742666006088257,
-1.5965160131454468,
1.0202980041503906
],
[
4.789175987243652,
2.8553481101989746,
4.922688007354736
],
[
3.8352210521698,
0.4169279932975769,
0.8943790197372437
],
[
3.853384017944336,
0.7501670122146606,
4.9719557762146
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_10_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1015245861654112104569422
|
1015245861654112104569422997853436985932435102463455590719934143741889197924974194293062575498957381737525369226593961015071654121047641289543510515738575
| 2025-04-16T17:32:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -107.767487
|
[
[
0.0017320000333711505,
-0.06010067090392113,
-3.4223451614379883
],
[
-0.05627360939979553,
7.774786472320557,
0.18818554282188416
],
[
0.096089668571949,
0.05579442158341408,
-0.43868160247802734
],
[
0.06308621168136597,
-0.0585181899368763,
-0.012650909833610058
],
[
-0.12139438092708588,
0.02215111069381237,
-0.32305189967155457
],
[
6.6966962814331055,
-3.945122003555298,
0.1766565442085266
],
[
0.08751460164785385,
-0.019209610298275948,
-0.4236423373222351
],
[
-6.523981094360352,
-3.714146852493286,
0.2665528953075409
],
[
0.07708089053630829,
-0.03930823132395744,
2.97066330909729
],
[
0.17242944240570068,
0.4816960096359253,
-0.07109443843364716
],
[
-0.006711519788950682,
0.18301543593406677,
0.3737697899341583
],
[
-0.1469229906797409,
0.0049631898291409016,
0.008628359995782375
],
[
-0.13957208395004272,
-0.015285289846360683,
0.43854156136512756
],
[
0.11699973791837692,
-0.09969332069158554,
-0.02293696068227291
],
[
0.065662682056427,
-0.04518083855509758,
0.5124833583831787
],
[
-0.14548583328723907,
-0.35175347328186035,
-0.0914742574095726
],
[
-0.2370007187128067,
-0.17353162169456482,
-0.12871767580509186
]
] |
[
[
40.6806755065918,
0.6317300200462341,
-0.192890003323555
],
[
0.6317300200462341,
39.26960372924805,
-0.11458300054073334
],
[
-0.192890003323555,
-0.11458300054073334,
13.28421688079834
]
] | true
| null | null | null | null | null | 7.777267
| 1.982553
| null |
CO_1099706909402919651605294
|
10997069094029196516052948160815252792765276881600588640752534472751714849924165759286090521418425912893650017562489672537265405043690727667308904327312652
|
8939415535254924091188961355432284416011473900340704982036005687105531441018189829944094232895278870065281893256112229982799064397272055862214229173535104
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
-0.00021899999410379678,
0.009297000244259834,
8.06456470489502
],
[
0.013284999877214432,
1.6715439558029175,
2.0386550426483154
],
[
2.4933578968048096,
0.01713000051677227,
0.00621700007468462
],
[
2.505208969116211,
1.4568010568618774,
2.0416738986968994
],
[
-1.249838948249817,
2.165286064147949,
8.13426685333252
],
[
-1.0429129600524902,
3.516028881072998,
2.032309055328369
],
[
1.25792396068573,
2.1778008937835693,
8.13841438293457
],
[
1.0429359674453735,
3.498528003692627,
2.0450479984283447
],
[
2.4952800273895264,
4.339297771453857,
4.131311893463135
],
[
-0.00851299986243248,
1.422366976737976,
6.106441020965576
],
[
-0.0036430000327527523,
4.33748197555542,
4.079184055328369
],
[
2.518040895462036,
1.4561519622802734,
6.103882789611816
],
[
-1.2474230527877808,
2.162282943725586,
4.064648151397705
],
[
-1.245669960975647,
3.614177942276001,
6.104465961456299
],
[
1.2635829448699951,
2.1645801067352295,
4.070899963378906
],
[
1.2423820495605469,
3.637979030609131,
6.117700099945068
],
[
2.5017220973968506,
4.330038070678711,
2.006016969680786
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interTdB_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1015499097734081598406767
|
10154990977340815984067676259499048228962805898616209143414553170477998609044698837081765802717070779348646509711689286425838487120980172719719888812903959
| 2025-04-16T16:48:31
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -212.619308
|
[
[
2.005725622177124,
0.3396414816379547,
0.08753345906734467
],
[
1.8671174049377441,
0.2681909203529358,
-0.03887953981757164
],
[
1.0540177822113037,
-1.0370395183563232,
3.699201822280884
],
[
1.538895606994629,
-1.0758397579193115,
2.8044183254241943
],
[
1.7998228073120117,
0.9659932255744934,
-3.2709691524505615
],
[
1.1225169897079468,
0.2949111759662628,
-3.601182222366333
],
[
0.7965165972709656,
0.4832663834095001,
-0.05769858881831169
],
[
0.6724646091461182,
0.18601791560649872,
0.2322656363248825
],
[
-0.8643344044685364,
0.10398820042610168,
0.11078310757875443
],
[
-0.6317198872566223,
0.048884980380535126,
-1.8088676929473877
],
[
-1.4979194402694702,
-1.1745027303695679,
1.4127408266067505
],
[
-1.631770133972168,
-0.3793347179889679,
1.383961796760559
],
[
0.6525155305862427,
-0.7668868899345398,
0.3441893458366394
],
[
1.0027053356170654,
-0.806282103061676,
1.181329607963562
],
[
-0.04295489937067032,
-0.7326421141624451,
1.3192501068115234
],
[
-0.058710791170597076,
0.08693119138479233,
1.424085259437561
],
[
-2.841200113296509,
0.2429654896259308,
1.3139207363128662
],
[
-3.538654088973999,
-0.16421832144260406,
-0.5072635412216187
],
[
-0.7613016963005066,
-0.5220480561256409,
0.576617956161499
],
[
-0.12691597640514374,
-0.20793646574020386,
0.4993305802345276
],
[
0.3668922185897827,
0.06249485909938812,
0.030003799125552177
],
[
-0.35544973611831665,
0.23833921551704407,
-0.7808457612991333
],
[
0.3980315327644348,
0.00906629953533411,
-0.29817935824394226
],
[
1.4437037706375122,
0.49065762758255005,
0.5611971020698547
],
[
-0.8151430487632751,
-0.43372446298599243,
-0.30878597497940063
],
[
-0.829827070236206,
-0.4900193512439728,
1.082960605621338
],
[
0.9315407872200012,
0.6599141359329224,
-1.0274879932403564
],
[
0.6525552868843079,
0.5733404755592346,
-0.513647198677063
],
[
-1.511429786682129,
0.3226507008075714,
-1.545265793800354
],
[
-1.4337894916534424,
0.5936741828918457,
-0.8499109148979187
],
[
0.3176383674144745,
0.9706442356109619,
-1.6661275625228882
],
[
0.3187987208366394,
0.8493814468383789,
-1.789061427116394
]
] |
[
[
22.12816619873047,
1.653398036956787,
-3.699765920639038
],
[
1.653398036956787,
-9.004124641418457,
0.7873790264129639
],
[
-3.699765920639038,
0.7873790264129639,
89.35247802734375
]
] | true
| null | null | null | null | null | 3.983779
| 1.822129
| null |
CO_1916540558405055679956192
|
1916540558405055679956192921637456979093774605346097747530030185665396079596274202156895151655398577800226445630223006190663918026078138301783188241941769
|
1129451834729338907133500981078416299492592523778968601645013082863396407351729459912076914430764080009583018721025124962465071097506478997595065947359176
|
[
[
2.494204044342041,
-4.320087909698486,
-1.2960259914398193
],
[
2.494204044342041,
4.320087909698486,
1.2960259914398193
],
[
0,
0,
16.171876907348633
]
] |
[
[
4.603123188018799,
0.2048420011997223,
4.0521440505981445
],
[
4.6718878746032715,
-0.03248000144958496,
12.127578735351562
],
[
3.204864978790283,
-1.735569953918457,
3.1871089935302734
],
[
3.2397689819335938,
-1.8228280544281006,
11.276992797851562
],
[
3.2080960273742676,
2.0399088859558105,
4.948318004608154
],
[
3.274235963821411,
1.9170349836349487,
12.979647636413574
],
[
2.0643539428710938,
0.11436700075864792,
4.0727620124816895
],
[
2.0340540409088135,
0.017419999465346336,
12.134507179260254
],
[
1.2337440252304077,
-0.4084399938583374,
5.948126792907715
],
[
1.3302010297775269,
-0.29168999195098877,
14.208873748779297
],
[
2.5465450286865234,
2.012605905532837,
6.8050360679626465
],
[
2.594788074493408,
2.058316946029663,
14.850836753845215
],
[
2.490787982940674,
-2.4845690727233887,
5.278788089752197
],
[
2.4572839736938477,
-2.3926239013671875,
13.281745910644531
],
[
3.600867986679077,
-0.279123991727829,
5.839853763580322
],
[
3.641166925430298,
-0.33549898862838745,
13.949130058288574
],
[
0.8011000156402588,
-0.016992000862956047,
0.000307999987853691
],
[
1.0095109939575195,
-0.05826200172305107,
8.058799743652344
],
[
1.6506470441818237,
2.316638946533203,
16.85524559020996
],
[
1.5888630151748657,
2.274111032485962,
8.744532585144043
],
[
1.5665440559387207,
-2.3250949382781982,
15.441879272460938
],
[
1.6075040102005005,
-2.426727056503296,
7.431980133056641
],
[
3.0132980346679688,
-0.023781999945640564,
0.0039889998733997345
],
[
3.0911030769348145,
-0.10103199630975723,
8.026986122131348
],
[
1.1879249811172485,
0.31320899724960327,
2.120922088623047
],
[
1.2280869483947754,
0.3612630069255829,
10.104056358337402
],
[
2.3592779636383057,
2.383004903793335,
2.8772239685058594
],
[
2.444406032562256,
2.4598898887634277,
10.89362621307373
],
[
2.463459014892578,
-2.088381052017212,
1.3294609785079956
],
[
2.5302770137786865,
-2.0987119674682617,
9.402743339538574
],
[
3.5487420558929443,
0.21837499737739563,
2.1843559741973877
],
[
3.5280048847198486,
0.2308190017938614,
10.332456588745117
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_8_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1015533414945972227558079
|
10155334149459722275580791538493885350512433860628672473779972085236525118983780228324083889325225355603323090141069607549231915812133941380925779113706139
| 2025-04-16T17:31:44
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -41.102627
|
[
[
-0.230373814702034,
-0.3316382169723511,
-0.29078927636146545
],
[
0.696243941783905,
0.5294502973556519,
0.27878132462501526
],
[
0.39069387316703796,
0.17593002319335938,
0.2134711593389511
],
[
-0.39731329679489136,
-0.3166355788707733,
0.0692562535405159
],
[
-0.6876003742218018,
0.7955148816108704,
-0.19831953942775726
],
[
-0.1272900551557541,
-0.39094188809394836,
-0.10649234056472778
],
[
0.3312092125415802,
-0.7329874038696289,
-0.32513710856437683
],
[
0.023842820897698402,
0.2710348069667816,
0.3587346076965332
]
] |
[
[
-15.309749603271484,
-0.14594599604606628,
0.06520400196313858
],
[
-0.14594599604606628,
-13.443330764770508,
-0.9576219916343689
],
[
0.06520400196313858,
-0.9576230049133301,
-19.932130813598633
]
] | true
| null | null | null | null | null | 1.070032
| 0.652458
| null |
CO_7993939374014102420049527
|
7993939374014102420049527318692338423437282170565158485164528004154172649852379988343176794681914357704849839995490487290276401702266487587969180538485995
|
8271823885903332681380299712514261910142848763532886312906318032114823951681545015499453634873683475892457511584522524114816477805140248248447783767891430
|
[
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.699906826019287,
7.343227863311768,
5.4011759757995605
],
[
0.6034430265426636,
5.336612224578857,
3.1037280559539795
],
[
5.238998889923096,
5.188370227813721,
0.2056650072336197
],
[
0.14027099311351776,
3.24367094039917,
2.9812068939208984
],
[
3.0684149265289307,
5.305561065673828,
5.710793972015381
],
[
2.9047470092773438,
6.108931064605713,
2.6997110843658447
],
[
3.180795907974243,
3.178014039993286,
5.675906181335449
],
[
2.2834219932556152,
2.443613052368164,
3.1218130588531494
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_6_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3248/MD_6642807180879329290153248.json
| null |
{"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053578166077078088725554
|
10535781660770780887255547788049581810086482167092658697939928559819950734196470115306124166829660352392900423447150825673247841512887381770280620679549472
| 2025-04-16T15:23:03
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -40.259335
|
[
[
-0.7574710249900818,
-0.6830304265022278,
-0.47394347190856934
],
[
0.30910927057266235,
-0.1544150412082672,
0.14351420104503632
],
[
0.8308906555175781,
0.723878026008606,
0.07440920919179916
],
[
-0.16325046122074127,
0.40433523058891296,
0.30649667978286743
],
[
0.6274549961090088,
0.2780042588710785,
-0.2913147211074829
],
[
-0.30357369780540466,
-0.39575815200805664,
0.004906709771603346
],
[
-0.6881546378135681,
-0.44242921471595764,
-0.016358019784092903
],
[
0.14494657516479492,
0.27091455459594727,
0.2532511353492737
]
] |
[
[
-17.668678283691406,
-0.0878399983048439,
0.5748230218887329
],
[
-0.0878399983048439,
-20.65986442565918,
-0.8289279937744141
],
[
0.5748230218887329,
-0.8289279937744141,
-23.039426803588867
]
] | true
| null | null | null | null | null | 1.124685
| 0.69964
| null |
CO_3643297215091238242068340
|
3643297215091238242068340983418619279856333313209293426976679522003206701904428140892072227823171802195062213020377065937890867441181725277031293772440474
|
6805027164474127539438251503758718191871330275765700647569790451786817653474185645179294858311103266993550033697758750765934496921484080966369433940462174
|
[
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
1.7339999675750732
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.6374430656433105,
0.021765999495983124,
5.424869060516357
],
[
0.3660759925842285,
5.334352016448975,
4.82253885269165
],
[
5.279045104980469,
3.3709030151367188,
5.892171859741211
],
[
0.17053000628948212,
3.110447883605957,
3.0341880321502686
],
[
3.086664915084839,
5.616282939910889,
7.418146133422852
],
[
3.0385870933532715,
0.35693299770355225,
2.7464449405670166
],
[
3.2312068939208984,
2.846985101699829,
5.752820014953613
],
[
2.3104469776153564,
2.4623289108276367,
3.0568220615386963
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_8_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3248/MD_6642807180879329290153248.json
| null |
{"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053719909428399603888771
|
10537199094283996038887719122774849601696728977968827444468806845566808911296660474555234794623292179923529285534452713889779311754640604703030845600569240
| 2025-04-16T17:35:49
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -100.504967
|
[
[
-0.24087724089622498,
-0.4182566702365875,
-0.034743450582027435
],
[
0.17236508429050446,
0.35407668352127075,
0.11845681816339493
],
[
-0.5783881545066833,
-0.886825442314148,
0.8961359858512878
],
[
0.19576223194599152,
0.07646700739860535,
-0.93113774061203
],
[
-0.28363993763923645,
0.6512021422386169,
0.5985850691795349
],
[
0.015496750362217426,
-1.0095189809799194,
-0.9075793623924255
],
[
1.1234712600708008,
0.34196338057518005,
1.4992719888687134
],
[
-0.7088947892189026,
0.5531182289123535,
-1.0094916820526123
],
[
-0.5511274337768555,
0.5318109393119812,
-0.16214826703071594
],
[
1.1684629917144775,
0.3857325315475464,
-0.25336208939552307
],
[
0.28313663601875305,
-0.06817589700222015,
0.07179146260023117
],
[
0.5776692628860474,
-0.5059852004051208,
-0.07030276954174042
],
[
-0.30033358931541443,
-0.6596858501434326,
-0.2214832454919815
],
[
-1.1462475061416626,
0.32657498121261597,
0.10187193006277084
],
[
-0.1382046937942505,
0.33213645219802856,
0.2316402941942215
],
[
0.4110212028026581,
-0.004130329936742783,
0.07283080369234085
]
] |
[
[
-20.8544979095459,
-0.6362950205802917,
2.1815268993377686
],
[
-0.6362950205802917,
-21.08112907409668,
-0.1231589987874031
],
[
2.1815268993377686,
-0.1231589987874031,
-19.09700584411621
]
] | true
| null | null | null | null | null | 1.904453
| 0.91808
| null |
CO_4629468173041870594922566
|
4629468173041870594922566437924021895292812876447504181636448820578079965985472717858879430211310170085770634818058495468774904248506964796522719009019046
|
3169778765281365844656875601622156269029226550436757858716213974165470051750998614564261822374471307888954975022682583197925811215548514094476111188548974
|
[
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
10.486660957336426
]
] |
[
[
3.794735908508301,
0.8109359741210938,
3.0656700134277344
],
[
3.7114169597625732,
0.6154689788818359,
6.971909046173096
],
[
2.5506389141082764,
3.0491230487823486,
2.8343660831451416
],
[
2.489840030670166,
2.870094060897827,
7.267192840576172
],
[
1.3566240072250366,
0.6618340015411377,
2.9154489040374756
],
[
1.239177942276001,
0.8274350166320801,
7.31576681137085
],
[
-0.11299300193786621,
2.867126941680908,
2.7854559421539307
],
[
0.08786199986934662,
2.780302047729492,
7.147393226623535
],
[
2.7269558906555176,
1.3704689741134644,
1.0471570491790771
],
[
2.250349998474121,
1.408642053604126,
5.207748889923096
],
[
1.30314302444458,
3.6681439876556396,
0.9831519722938538
],
[
0.9969419836997986,
3.66827392578125,
4.974032878875732
],
[
0.21694199740886688,
1.5245870351791382,
0.9962660074234009
],
[
0.023729000240564346,
1.4098329544067383,
5.030482769012451
],
[
-1.1596159934997559,
3.5753159523010254,
0.8493469953536987
],
[
-1.4694809913635254,
3.544297933578491,
5.141892910003662
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_4_450_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053484544071677278061083
|
10534845440716772780610832846622220411132522634637031781292096998869162200798997861530555133499356632838673139798570635793285198801650831843508514857795497
| 2025-04-16T18:28:20
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -108.915771
|
[
[
-1.0458370447158813,
-1.13067626953125,
0.8158297538757324
],
[
-0.5119256973266602,
0.6356772184371948,
-2.7150473594665527
],
[
0.02262111008167267,
-0.05823485180735588,
-0.5735485553741455
],
[
0.7442643046379089,
0.8379552960395813,
-0.27914100885391235
],
[
1.3823952674865723,
-0.9286942481994629,
0.56113600730896
],
[
-0.05884873867034912,
-1.5495964288711548,
0.9772434234619141
],
[
-0.5781873464584351,
0.7898642420768738,
1.194989562034607
],
[
-1.2509666681289673,
0.3951050341129303,
-0.056268610060214996
],
[
-0.27503034472465515,
0.42734596133232117,
0.5677850842475891
],
[
-0.7101901769638062,
0.646028459072113,
0.9655442833900452
],
[
0.976386308670044,
0.10647256672382355,
-1.0666345357894897
],
[
-3.1188197135925293,
-1.0407143831253052,
1.07407808303833
],
[
-0.5807784199714661,
1.1642398834228516,
-1.2304579019546509
],
[
4.597137451171875,
-1.6251996755599976,
0.02159024029970169
],
[
0.9988577365875244,
-0.21194499731063843,
-0.17499203979969025
],
[
-0.5911310315132141,
1.5423067808151245,
-0.08152487874031067
]
] |
[
[
8.589192390441895,
-0.801708996295929,
-1.9223229885101318
],
[
-0.801708996295929,
8.544788360595703,
0.7417359948158264
],
[
-1.9223229885101318,
0.7417359948158264,
14.039196968078613
]
] | true
| null | null | null | null | null | 4.876004
| 1.821686
| null |
CO_7076589280303751278369094
|
7076589280303751278369094594313243411285810708386020253312804045377351850515495832052853108902800493035652471231109188387411191337747342581569311389023109
|
9904570810838935821453967172605917721651540244221823967395039132272796173620453289267564838978790297562582151679461828830350632884999865771429217397913362
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.2275660037994385,
-0.3510090112686157,
0.8485000133514404
],
[
1.508160948753357,
-0.8879669904708862,
5.236653804779053
],
[
2.170520067214966,
1.6654380559921265,
1.2473000288009644
],
[
2.580127000808716,
1.1874010562896729,
5.101024150848389
],
[
1.9253849983215332,
-2.5284299850463867,
0.841277003288269
],
[
0.15558099746704102,
1.4806369543075562,
4.91874885559082
],
[
3.6562740802764893,
-0.5896589756011963,
0.9498130083084106
],
[
-0.9522200226783752,
-0.8092790246009827,
5.200911998748779
],
[
1.1642980575561523,
0.3967509865760803,
3.023427963256836
],
[
1.3880170583724976,
0.7991390228271484,
6.944489002227783
],
[
2.362138032913208,
2.7452609539031982,
3.2951369285583496
],
[
0.2750979959964752,
-1.3846310377120972,
7.012482166290283
],
[
2.5297019481658936,
-1.6872169971466064,
3.0423789024353027
],
[
-0.14992299675941467,
3.0125339031219482,
7.263821125030518
],
[
3.5386910438537598,
0.6247580051422119,
3.05417799949646
],
[
-0.9931409955024719,
0.6345149874687195,
7.032530784606934
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_11_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053476845423390636475419
|
10534768454233906364754195410959825436413842363895696308307795137847753710482683168783774067966159055746871959343963325160015839301187328420903733541406239
| 2025-04-16T18:46:05
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -209.800491
|
[
[
-0.1637270748615265,
-0.05697542056441307,
0.22319558262825012
],
[
-0.041223518550395966,
-0.26321709156036377,
0.07478956878185272
],
[
0.3914375305175781,
-0.1199842318892479,
0.3753123879432678
],
[
0.08311718702316284,
0.06598181277513504,
-0.36240866780281067
],
[
0.1097097396850586,
0.03790539875626564,
-0.017277339473366737
],
[
0.041695158928632736,
0.16627249121665955,
0.41647404432296753
],
[
-0.11376383900642395,
0.03246511146426201,
-0.17305757105350494
],
[
0.027729809284210205,
0.08929088711738586,
-0.2206593155860901
],
[
0.2489299774169922,
0.2538585066795349,
0.28595101833343506
],
[
0.0606590211391449,
0.27684348821640015,
0.29747024178504944
],
[
-0.3484058082103729,
-0.13156406581401825,
0.15277543663978577
],
[
-0.16282105445861816,
-0.12036445736885071,
-0.12494642287492752
],
[
-0.10876160860061646,
0.6302120089530945,
0.008264180272817612
],
[
-0.28954029083251953,
0.07407145202159882,
0.25436025857925415
],
[
0.04897569864988327,
0.5684331059455872,
-0.3660214841365814
],
[
0.035031508654356,
0.2435506135225296,
-0.17036369442939758
],
[
0.15352049469947815,
0.026667730882763863,
-0.02269347943365574
],
[
0.07149866223335266,
0.08119270950555801,
0.21201057732105255
],
[
0.3628658056259155,
-0.06229966878890991,
0.4776584506034851
],
[
0.05699741095304489,
-0.2893095016479492,
0.42123177647590637
],
[
0.26591625809669495,
0.15090514719486237,
-0.406612366437912
],
[
0.011085430160164833,
0.019569240510463715,
-0.10546445846557617
],
[
0.02444569021463394,
0.25870898365974426,
-0.15791219472885132
],
[
-0.08220244199037552,
0.07341206073760986,
-0.03204784169793129
],
[
0.29423749446868896,
-0.3002384603023529,
0.04211296886205673
],
[
-0.015367410145699978,
0.035270970314741135,
-0.43622756004333496
],
[
-0.0950511172413826,
-0.37609201669692993,
0.029123689979314804
],
[
-0.06713689863681793,
-0.26937204599380493,
-0.3921159505844116
],
[
-0.8272395133972168,
0.15564504265785217,
-0.3069271147251129
],
[
-0.16075971722602844,
-0.1711415946483612,
0.02082454040646553
],
[
0.14953862130641937,
-0.4015859067440033,
0.049470238387584686
],
[
0.03957580029964447,
-0.677728533744812,
-0.04605812951922417
]
] |
[
[
-77.30329132080078,
-0.8767880201339722,
0.836404025554657
],
[
-0.8767880201339722,
-71.0135726928711,
-0.1312990039587021
],
[
0.836404025554657,
-0.1312990039587021,
-60.10805130004883
]
] | true
| null | null | null | null | null | 0.895966
| 0.392115
| null |
CO_4284734142285220204028778
|
4284734142285220204028778910253126932061197783922794127801345072466402448492557758927303935127413853525488944248214963953998556031303198478956592575993159
|
3704894163319520975335083866617721778852240953161334552486051426877125575989116065824640446397299441430420652215401785579559954703239409416123375946978443
|
[
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
6.198505878448486,
0.09150400012731552,
3.9562129974365234
],
[
6.2900848388671875,
-0.017743000760674477,
12.178054809570312
],
[
4.0569257736206055,
-1.7892069816589355,
3.8842170238494873
],
[
4.166752815246582,
-1.903048038482666,
12.140009880065918
],
[
4.467926025390625,
1.9740610122680664,
4.1315507888793945
],
[
4.4981160163879395,
1.8858189582824707,
12.082377433776855
],
[
2.4316070079803467,
0.18016499280929565,
4.054798126220703
],
[
2.5082449913024902,
0.05788499861955643,
12.235016822814941
],
[
0.9712089896202087,
-0.6822890043258667,
5.984810829162598
],
[
1.3376020193099976,
-0.9124670028686523,
14.114263534545898
],
[
2.656546115875244,
1.7731729745864868,
5.972451210021973
],
[
2.5829529762268066,
1.9595999717712402,
14.188076972961426
],
[
3.0041050910949707,
-2.8784289360046387,
6.105857849121094
],
[
3.042469024658203,
-2.7639830112457275,
14.066043853759766
],
[
4.187994003295898,
-0.597815990447998,
6.172432899475098
],
[
4.08709716796875,
-0.29073500633239746,
14.277302742004395
],
[
6.080126762390137,
-0.27945101261138916,
15.957262992858887
],
[
6.116540908813477,
-0.029999999329447746,
8.094725608825684
],
[
4.02432918548584,
-2.0423409938812256,
16.064144134521484
],
[
4.467951774597168,
-1.9518779516220093,
8.131694793701172
],
[
4.049985885620117,
1.7968920469284058,
0.06800500303506851
],
[
4.2136359214782715,
2.003753900527954,
8.033777236938477
],
[
2.322603940963745,
-0.17647799849510193,
0.09721300005912781
],
[
2.4596219062805176,
-0.09116999804973602,
8.006443977355957
],
[
0.8849409818649292,
0.7031909823417664,
1.9445459842681885
],
[
1.2537620067596436,
0.6417959928512573,
10.244185447692871
],
[
2.9579579830169678,
2.8277900218963623,
2.055088996887207
],
[
2.995884895324707,
2.8115570545196533,
10.259770393371582
],
[
2.636401891708374,
-1.7260229587554932,
2.0436770915985107
],
[
2.642263889312744,
-1.6482670307159424,
10.02942180633545
],
[
4.087731838226318,
0.48041099309921265,
2.1320230960845947
],
[
4.05844783782959,
0.5937240123748779,
10.044557571411133
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_0_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1052927651032722702529253
|
10529276510327227025292533600026526518950559599471499628406135731981341351504679570349081338832677363710722336995154497362377336260165739349405294898321389
| 2025-04-16T15:42:34
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -88.089912
|
[
[
4.406709671020508,
2.361391067504883,
3.8994638919830322
],
[
-2.0438828468322754,
0.0033300400245934725,
-4.418614387512207
],
[
0.9486576318740845,
0.44579705595970154,
-1.841821551322937
],
[
2.7939870357513428,
-0.8476148843765259,
0.15346871316432953
],
[
-0.03890487924218178,
-0.008837809786200523,
-2.2967865467071533
],
[
-0.8648827075958252,
-2.9388186931610107,
-5.573001384735107
],
[
-4.666082859039307,
-2.533097505569458,
-1.3122445344924927
],
[
-1.2602238655090332,
2.5329155921936035,
0.6876937747001648
],
[
-1.435252070426941,
2.6601040363311768,
1.9046916961669922
],
[
1.4560118913650513,
-1.5441864728927612,
0.9606925845146179
],
[
0.23559431731700897,
-0.5466419458389282,
1.5054335594177246
],
[
1.2789775133132935,
3.0849287509918213,
4.289654731750488
],
[
1.5459924936294556,
3.915847063064575,
3.675447940826416
],
[
0.566308319568634,
0.28413626551628113,
0.6898022890090942
],
[
-0.6420400142669678,
-5.712032794952393,
-1.7256348133087158
],
[
-2.2809789180755615,
-1.1570384502410889,
-0.5981695055961609
]
] |
[
[
116.4441909790039,
9.415738105773926,
2.768817901611328
],
[
9.415738105773926,
124.36860656738281,
30.6281681060791
],
[
2.768817901611328,
30.6281681060791,
138.729736328125
]
] | true
| null | null | null | null | null | 6.359483
| 3.837494
| null |
CO_1290436648825045155309324
|
12904366488250451553093240850845748540280885233850507875101609811595252182575551415027131164145504866258409607846548371506421847578193512840910669232092200
|
536244748270370293979638500388531653703945748328025060484348797955492368818050911829426739534380843840560396057963739554647098776928676225571022821156105
|
[
[
3.9302899837493896,
0,
0
],
[
-0.747868001461029,
3.858480930328369,
0
],
[
0,
0,
8.066661834716797
]
] |
[
[
3.432452917098999,
0.8246650099754333,
2.1514511108398438
],
[
0.7181249856948853,
0.12023799866437912,
8.01513957977295
],
[
2.313973903656006,
2.4939210414886475,
2.896682024002075
],
[
1.1360199451446533,
2.4057090282440186,
7.2875518798828125
],
[
1.7484710216522217,
0.3100929856300354,
3.299175977706909
],
[
2.4452149868011475,
0.6487420201301575,
6.914621829986572
],
[
0.521202027797699,
2.0409200191497803,
3.7180209159851074
],
[
3.149751901626587,
2.7975070476531982,
6.268651008605957
],
[
1.5270030498504639,
1.3498859405517578,
1.273597002029419
],
[
0.4430229961872101,
1.1190400123596191,
5.8271870613098145
],
[
0.127360999584198,
2.963776111602783,
1.7301859855651855
],
[
1.1441370248794556,
3.167149066925049,
5.188517093658447
],
[
3.2568531036376953,
1.772292971611023,
0.1013059988617897
],
[
2.4395859241485596,
1.4762120246887207,
4.818668842315674
],
[
2.0060789585113525,
3.5854430198669434,
0.7800670266151428
],
[
3.1554360389709473,
3.7922608852386475,
4.262465000152588
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_3_1800_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053249173055145912118812
|
10532491730551459121188129806808721886344313444916922848142510852545574666116762920226574547828060246072599711706859976179444638816450397480402751267780650
| 2025-04-16T21:35:56
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| 17.219242
|
[
[
-0.0000033900000744324643,
0.0003940800088457763,
-3.7377803325653076
],
[
0.0000010200000133409048,
0.00008350000280188397,
-21.083332061767578
],
[
0.000005549999968934571,
0.00007434000144712627,
-3.737886428833008
],
[
-0.00004081999941263348,
0.000017219999790540896,
-21.083372116088867
],
[
-0.000014289999853644986,
0.00007547000132035464,
-3.7378878593444824
],
[
0.00004211999839753844,
0.000017630000002100132,
-21.083375930786133
],
[
-0.00000534999981027795,
-0.00021591999393422157,
-3.7379918098449707
],
[
2.7999999474559445e-7,
-0.00004735000038635917,
-21.083412170410156
],
[
3.6000000136482413e-7,
-0.00008240000170189887,
21.08449935913086
],
[
0.000009590000445314217,
-0.0003763799904845655,
3.7360880374908447
],
[
0.00003998999818577431,
-0.000017430000298190862,
21.084543228149414
],
[
-0.00003482000101939775,
-0.00007881999772507697,
3.7362027168273926
],
[
-0.00004039000123157166,
-0.000016770000001997687,
21.084543228149414
],
[
0.00004230999911669642,
-0.00007208000170066953,
3.7362046241760254
],
[
-7.599999776175537e-7,
0.000047030000132508576,
21.08458709716797
],
[
-0.0000021099999685247894,
0.0002010099997278303,
3.7363109588623047
]
] |
[
[
269.1719970703125,
9.999999974752427e-7,
0
],
[
9.999999974752427e-7,
269.1706848144531,
-0.00017499999376013875
],
[
0,
-0.00017499999376013875,
307.7770080566406
]
] | true
| null | null | null | null | null | 21.084587
| 12.410501
| null |
CO_1943078029857114127021158
|
1943078029857114127021158837189710517991309943147551845895827057401186159333577997389399372934292379142899350637125650233180651255982232353167125967632845
|
4295704733707963331833578338918502296478403242339744103715635152041307288319067537170507832559817938573640284522610508327693692542219997681491024451989187
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
0,
0,
5.688605785369873
]
] |
[
[
1.2436820268630981,
-0.7180460095405579,
1.0558949708938599
],
[
1.2436820268630981,
-0.7180460095405579,
5.119176864624023
],
[
2.487365961074829,
1.4360790252685547,
1.0558949708938599
],
[
2.487365961074829,
1.4360790252685547,
5.119176864624023
],
[
2.4873619079589844,
-2.8721630573272705,
1.0558949708938599
],
[
2.4873619079589844,
-2.8721630573272705,
5.119176864624023
],
[
3.731045961380005,
-0.7180370092391968,
1.0558949708938599
],
[
3.731045961380005,
-0.7180370092391968,
5.119176864624023
],
[
1.2436820268630981,
0.7180460095405579,
3.0074028968811035
],
[
1.2436820268630981,
0.7180460095405579,
1.382086992263794
],
[
2.4873619079589844,
2.8721630573272705,
3.0074028968811035
],
[
2.4873619079589844,
2.8721630573272705,
1.382086992263794
],
[
2.487365961074829,
-1.4360790252685547,
3.0074028968811035
],
[
2.487365961074829,
-1.4360790252685547,
1.382086992263794
],
[
3.731045961380005,
0.7180370092391968,
3.0074028968811035
],
[
3.731045961380005,
0.7180370092391968,
1.382086992263794
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_5_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4533739070758080128239569
|
4533739070758080128239569544793158765147828667077668872488227114001187659042410126840067096703731291956028708449108331153633241729770112197202908109557733
| 2025-04-16T20:04:52
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -41.442841
|
[
[
0.6094722151756287,
0.029164569452404976,
-0.10836947709321976
],
[
0.5353741645812988,
-0.4668743908405304,
0.16189174354076385
],
[
0.6272028088569641,
0.23242521286010742,
0.10493467003107071
],
[
0.6876933574676514,
0.3966088891029358,
0.0007068099803291261
],
[
-0.6182876825332642,
-0.10241623222827911,
0.10037308931350708
],
[
-0.5217122435569763,
0.47831234335899353,
-0.1415378302335739
],
[
-0.6249088644981384,
-0.1682300567626953,
-0.12348713725805283
],
[
-0.6948056221008301,
-0.39941874146461487,
0.005667279940098524
]
] |
[
[
30.926761627197266,
0.03996200114488602,
0.007195999845862389
],
[
0.03996200114488602,
-21.252933502197266,
-0.009964000433683395
],
[
0.007195999845862389,
-0.009964000433683395,
-21.2967472076416
]
] | true
| null | null | null | null | null | 0.80145
| 0.7045
| null |
CO_1318232713214772712199497
|
13182327132147727121994972211687574572171274175479584901255775180414246840790021110626970736744617279254694981213074207377034762430802503310947290648928408
|
12648755672423105574144128393702722946077727846848245986094674396728760634598288625439583045354985991739823321095978920300038775835629704334994528487138309
|
[
[
4.046000003814697,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
0.41984501481056213,
0.017758000642061234,
5.76280403137207
],
[
0.4405379891395569,
5.746921062469482,
2.8926479816436768
],
[
0.4090389907360077,
2.92236590385437,
0.018306000158190727
],
[
0.3968929946422577,
2.9106850624084473,
2.900520086288452
],
[
2.4783129692077637,
5.751504898071289,
5.77351713180542
],
[
2.4955151081085205,
0.026799000799655914,
2.8741559982299805
],
[
2.461651086807251,
2.888298988342285,
5.777190208435059
],
[
2.4582080841064453,
2.8556671142578125,
2.9008591175079346
]
] |
[
true,
true,
true
] |
Co8
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_1_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6857/MD_1036163058585410650666857.json
| null |
{"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4538431320009802193433136
|
453843132000980219343313616687312115774191935230108874650463377684001797640639497701542485031238601381525849826068975351624945064991118271920889848347797
| 2025-04-16T15:14:06
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -204.439621
|
[
[
-0.24958759546279907,
-0.29740533232688904,
-0.08338495343923569
],
[
0.6515049338340759,
0.27947014570236206,
-0.15667927265167236
],
[
-0.6435996890068054,
-0.9941802024841309,
-1.1696966886520386
],
[
-0.8744009137153625,
-0.2905689477920532,
1.4307000637054443
],
[
1.4439650774002075,
0.2175285965204239,
-1.774094820022583
],
[
0.07581199705600739,
0.4003383219242096,
0.6684971451759338
],
[
0.006633120123296976,
-0.22507528960704803,
-0.14633497595787048
],
[
0.1843981295824051,
-0.466103732585907,
1.362712025642395
],
[
-1.3323408365249634,
0.5135958790779114,
0.2546301484107971
],
[
0.23946158587932587,
-0.19766514003276825,
0.04258852079510689
],
[
-0.6090668439865112,
-1.1913681030273438,
1.860630750656128
],
[
0.16744299232959747,
0.5410858392715454,
0.405469685792923
],
[
0.9426888823509216,
-0.677162766456604,
-0.869221031665802
],
[
-0.3623706102371216,
-0.469602108001709,
0.6993070840835571
],
[
0.5825040936470032,
1.063712239265442,
0.9660186171531677
],
[
0.3324255347251892,
-0.8250928521156311,
0.06323906779289246
],
[
-0.7499102354049683,
0.5089589357376099,
0.25789469480514526
],
[
1.730346441268921,
1.630262851715088,
-1.0012211799621582
],
[
0.7102327346801758,
-0.7047701478004456,
-0.5822129845619202
],
[
0.20961785316467285,
-0.6221464276313782,
0.3029281198978424
],
[
0.5241285562515259,
0.44790592789649963,
-0.6791182160377502
],
[
-0.9906126260757446,
0.7667222023010254,
1.1768126487731934
],
[
-0.14917796850204468,
1.0555238723754883,
-1.0340931415557861
],
[
-0.7732504606246948,
0.805171012878418,
0.23894250392913818
],
[
-1.1536693572998047,
0.210320845246315,
-0.2039041519165039
],
[
-1.070556640625,
0.35447224974632263,
-1.833242654800415
],
[
0.19415858387947083,
0.2300330102443695,
-0.2673259973526001
],
[
1.0798484086990356,
-0.2186295986175537,
-1.1911832094192505
],
[
-0.423827201128006,
-0.047889500856399536,
1.0535420179367065
],
[
-0.8742574453353882,
-0.4625157415866852,
1.183290719985962
],
[
1.486661434173584,
-0.7838351726531982,
0.1867760270833969
],
[
-0.30465078353881836,
-0.5506303906440735,
-1.1624127626419067
]
] |
[
[
-34.07257080078125,
-4.728845119476318,
-0.05843000113964081
],
[
-4.728845119476318,
-53.210487365722656,
-1.146644949913025
],
[
-0.05843000113964081,
-1.146644949913025,
-26.99080467224121
]
] | true
| null | null | null | null | null | 2.579593
| 1.269607
| null |
CO_2902584234151482472562967
|
2902584234151482472562967358328802518884534445299209263560383297122459381512280790075066913555310128270884018603929032844111688116336323119374075608980631
|
3450591026848524091617351386671782556161328413940520874222674502953778973194851329571837378140232227627824762276029943466327657656755063734867746664630862
|
[
[
2.494204044342041,
-5.616114139556885,
0
],
[
2.494204044342041,
5.616114139556885,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
2.4999189376831055,
-4.978562831878662,
4.303216934204102
],
[
4.690199851989746,
-0.30593299865722656,
11.952664375305176
],
[
1.346938967704773,
2.9564480781555176,
4.136878967285156
],
[
1.7208000421524048,
2.865626096725464,
12.007718086242676
],
[
1.2607879638671875,
-2.6449429988861084,
4.303150177001953
],
[
1.6996649503707886,
-2.995820999145508,
12.04699420928955
],
[
2.5541749000549316,
0.2495259940624237,
4.12359094619751
],
[
2.507997989654541,
0.4033080041408539,
12.00342082977295
],
[
1.356592059135437,
-0.9424780011177063,
5.7941389083862305
],
[
0.8787220120429993,
-1.038385033607483,
13.912917137145996
],
[
2.6610629558563232,
1.9636410474777222,
5.843594074249268
],
[
2.65569806098938,
1.561998963356018,
14.102025985717773
],
[
2.5988099575042725,
-3.8622500896453857,
6.376159191131592
],
[
2.8459808826446533,
-3.680938959121704,
13.941753387451172
],
[
3.612230062484741,
-1.5519859790802002,
5.946338176727295
],
[
3.3125228881835938,
-0.6496080160140991,
14.144100189208984
],
[
2.5670809745788574,
-5.420590877532959,
15.795868873596191
],
[
4.478177070617676,
-0.5604779720306396,
8.738408088684082
],
[
3.2779130935668945,
-2.8438429832458496,
0.12657399475574493
],
[
1.5615140199661255,
2.8953609466552734,
8.009964942932129
],
[
3.343579053878784,
2.5398690700531006,
0.10484299808740616
],
[
1.5632059574127197,
-2.642796039581299,
7.832681179046631
],
[
2.1524410247802734,
-0.7417389750480652,
0.2577050030231476
],
[
2.4562458992004395,
-0.3561919927597046,
7.772386074066162
],
[
1.04721200466156,
1.3092509508132935,
2.2335240840911865
],
[
1.376391053199768,
0.9285200238227844,
10.316304206848145
],
[
2.5499589443206787,
3.4334640502929688,
2.1437768936157227
],
[
2.7534608840942383,
3.661115884780884,
10.293684959411621
],
[
2.6515591144561768,
-1.8011269569396973,
2.1497280597686768
],
[
2.785799980163574,
-1.437980055809021,
9.915279388427734
],
[
3.116105079650879,
0.9797170162200928,
1.7534430027008057
],
[
3.9317739009857178,
1.4755779504776,
10.195307731628418
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_2_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2291/MD_7937157088987030981692291.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4555763043906207900339259
|
4555763043906207900339259506773028315463752435315398624412776270366674831968900674674182805151003079154158031538671736667927017792584317883991043330940297
| 2025-04-16T20:03:53
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -111.971024
|
[
[
0.33164915442466736,
-0.8127090930938721,
-0.5319142937660217
],
[
-0.5801749229431152,
0.6386626362800598,
-1.5062354803085327
],
[
0.44259029626846313,
0.0694921463727951,
-0.2868902385234833
],
[
0.5872938632965088,
0.15562677383422852,
-0.42513030767440796
],
[
0.24691398441791534,
-0.1954905241727829,
-0.36729392409324646
],
[
-0.2024606615304947,
-0.6096919775009155,
-0.08576600253582001
],
[
-0.39644378423690796,
0.2642250955104828,
-0.05844638869166374
],
[
-0.23782886564731598,
0.5716239809989929,
-0.5048665404319763
],
[
0.14395715296268463,
0.025380920618772507,
0.29983630776405334
],
[
-0.16323742270469666,
0.09737253934144974,
0.6039474606513977
],
[
0.09348654001951218,
-0.13652652502059937,
0.48053938150405884
],
[
-0.9596351385116577,
-0.34547001123428345,
0.7629467248916626
],
[
-0.24683107435703278,
0.7837105989456177,
-0.04128691181540489
],
[
1.3198981285095215,
-0.7542701363563538,
0.9255773425102234
],
[
-0.0695200264453888,
-0.03543107956647873,
0.45879819989204407
],
[
-0.30968940258026123,
0.28362220525741577,
0.27495071291923523
]
] |
[
[
0.7274270057678223,
0.2924259901046753,
-0.49222201108932495
],
[
0.2924259901046753,
0.2394070029258728,
0.09721700102090836
],
[
-0.49222201108932495,
0.09721700102090836,
-1.191025972366333
]
] | true
| null | null | null | null | null | 1.779817
| 0.797819
| null |
CO_9327376644095548314396567
|
9327376644095548314396567721728759878556231112552018649548065562811315300793639299009806792322427134521043111665397773454351089638214256184245497968382346
|
9902997530599469717047098750393259943186959223885710199337587790432529504891070470151346614233875865427954448727125325849120185032099180967772794649347766
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.1549259424209595,
-0.5970979928970337,
1.0647820234298706
],
[
1.3387969732284546,
-0.8066179752349854,
5.176232814788818
],
[
2.3676528930664062,
1.47052001953125,
1.031790018081665
],
[
2.4835870265960693,
1.3547509908676147,
5.109519004821777
],
[
2.360513925552368,
-2.790916919708252,
1.039428949356079
],
[
0.04122599959373474,
1.4386110305786133,
5.0850372314453125
],
[
3.705353021621704,
-0.7059170007705688,
1.0238840579986572
],
[
1.346629023551941,
3.5025320053100586,
5.1203789710998535
],
[
1.2094500064849854,
0.6729720234870911,
3.0366299152374268
],
[
1.2854039669036865,
0.7929419875144958,
7.065065860748291
],
[
-0.007178000174462795,
-1.4551390409469604,
3.002764940261841
],
[
0.11197499930858612,
-1.3942919969558716,
7.063930988311768
],
[
2.5070741176605225,
-1.5344419479370117,
3.0582380294799805
],
[
-0.03955300152301788,
2.9763829708099365,
7.064675807952881
],
[
1.2032990455627441,
-3.6294050216674805,
3.0009191036224365
],
[
-1.1702439785003662,
0.7051190137863159,
7.069395065307617
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_11_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4670/MD_1054558368679942546114670.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4569184735711433199891194
|
4569184735711433199891194272544205210507387155912953938700281742289069461671258837407982895912414462264700504216227425126998141234717886219516289849315729
| 2025-04-16T18:45:21
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -218.15004
|
[
[
0.25325343012809753,
-0.22497451305389404,
-0.27935394644737244
],
[
-0.14084047079086304,
-0.008477739989757538,
0.05653084069490433
],
[
-0.3423770070075989,
-0.10192076116800308,
0.49156472086906433
],
[
0.14533549547195435,
-0.31184062361717224,
0.5204642415046692
],
[
-0.1068069264292717,
-0.08569712936878204,
0.44995301961898804
],
[
-0.19674158096313477,
-0.14158886671066284,
-0.034994300454854965
],
[
-0.004283609800040722,
-0.28566786646842957,
0.45262643694877625
],
[
0.21273739635944366,
0.23169918358325958,
0.47487565875053406
],
[
-0.25589123368263245,
-0.0060421801172196865,
-0.2660686671733856
],
[
-0.055804889649152756,
0.2823423445224762,
0.07745256274938583
],
[
0.13615481555461884,
-0.22440169751644135,
-0.40504464507102966
],
[
-0.294853538274765,
-0.38665327429771423,
-0.6105221509933472
],
[
-0.254525750875473,
0.3955942690372467,
0.04054258018732071
],
[
0.5590270757675171,
-0.1500357687473297,
-0.4928891956806183
],
[
-0.10013174265623093,
0.12372118979692459,
0.34354424476623535
],
[
-0.21504943072795868,
0.4707476496696472,
-0.3543715476989746
],
[
-0.004102230072021484,
0.32120180130004883,
-0.2582242488861084
],
[
-0.6929596066474915,
0.03459525853395462,
0.15063181519508362
],
[
0.29245975613594055,
0.09193965792655945,
0.6110775470733643
],
[
-0.5589621067047119,
0.4016304016113281,
0.21243320405483246
],
[
-0.07043424248695374,
0.35308003425598145,
0.6473835110664368
],
[
0.8191318511962891,
0.31277745962142944,
-0.25994792580604553
],
[
0.37555190920829773,
-0.020187459886074066,
0.5373770594596863
],
[
0.6630833745002747,
-0.39922136068344116,
0.07545991986989975
],
[
-0.552391767501831,
-0.5117682814598083,
-0.41006821393966675
],
[
0.5214729905128479,
-0.2806214690208435,
-0.7699974179267883
],
[
0.7866790890693665,
-0.14031560719013214,
0.049729879945516586
],
[
-0.4318690896034241,
-0.02435269020497799,
0.22524864971637726
],
[
0.251777708530426,
0.47808510065078735,
-0.6261163353919983
],
[
-0.2898242473602295,
0.13635332882404327,
-0.24424995481967926
],
[
-0.37346187233924866,
-0.18591777980327606,
-0.46605202555656433
],
[
-0.07439816743135452,
-0.14372916519641876,
0.060948409140110016
]
] |
[
[
-12.73383903503418,
0.32704898715019226,
-4.246748924255371
],
[
0.32704898715019226,
-10.276959419250488,
-1.963129997253418
],
[
-4.246748924255371,
-1.963129997253418,
-15.307825088500977
]
] | true
| null | null | null | null | null | 0.97138
| 0.580368
| null |
CO_1085246258242795420354516
|
10852462582427954203545164472496879237157192485658902050180886936286007235549658131843096428365579136191865075974605726664261491259749725799984316526320765
|
4582123253306349383131896430500328300354033915345616789750528623788146925672277612069575885455447206975425363976262605745627013846493788089660581069320025
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
0,
0,
21.023439407348633
]
] |
[
[
4.936809062957764,
0.06430099904537201,
4.037631988525391
],
[
0.1287190020084381,
0.0642860010266304,
12.274611473083496
],
[
3.731745958328247,
-2.114811897277832,
3.9508109092712402
],
[
1.3721330165863037,
2.2705299854278564,
12.194085121154785
],
[
3.698003053665161,
2.2112081050872803,
3.9767799377441406
],
[
1.4008070230484009,
-2.100438117980957,
12.245858192443848
],
[
2.4503729343414307,
0.05763699859380722,
3.9518699645996094
],
[
2.596451997756958,
0.052018001675605774,
12.182356834411621
],
[
1.3654099702835083,
-0.7568269968032837,
6.073209762573242
],
[
1.4120680093765259,
-0.6748560070991516,
14.197427749633789
],
[
2.5468289852142334,
1.4530949592590332,
6.0749921798706055
],
[
2.6469380855560303,
1.5084550380706787,
14.286199569702148
],
[
2.5858941078186035,
-2.934617042541504,
6.037349224090576
],
[
2.5390961170196533,
-2.8492510318756104,
14.293038368225098
],
[
3.8052549362182617,
-0.738847017288208,
6.0084381103515625
],
[
3.8998219966888428,
-0.7643420100212097,
14.26545524597168
],
[
4.69529390335083,
-0.18669499456882477,
20.990388870239258
],
[
0.14725999534130096,
0.00023700000019744039,
8.077239990234375
],
[
3.3616840839385986,
-2.2934060096740723,
20.855663299560547
],
[
1.359328031539917,
2.1542210578918457,
8.095281600952148
],
[
3.416595935821533,
1.9350600242614746,
20.86077880859375
],
[
3.746751070022583,
2.0909719467163086,
8.131964683532715
],
[
2.124221086502075,
-0.14817699790000916,
20.8851375579834
],
[
2.4885339736938477,
0.021064000204205513,
8.134316444396973
],
[
1.1837040185928345,
0.7512500286102295,
1.9410020112991333
],
[
1.3001940250396729,
0.813916027545929,
10.24442195892334
],
[
2.2314910888671875,
2.880750894546509,
1.8813610076904297
],
[
2.6937379837036133,
2.9419970512390137,
10.130435943603516
],
[
2.2694408893585205,
-1.5008540153503418,
1.94678795337677
],
[
2.664247989654541,
-1.3841149806976318,
10.161347389221191
],
[
3.648010015487671,
0.7303730249404907,
1.9693419933319092
],
[
3.8618741035461426,
0.7659540176391602,
10.144437789916992
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_4_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4542049596777493053891422
|
454204959677749305389142221835349470288027729817636116933444744686042144151320088583986809371953661599379186008830569705584551850416696702863142893876479
| 2025-04-16T22:03:29
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -113.11937
|
[
[
0.03146608918905258,
0.10270427167415619,
1.264785647392273
],
[
-0.153617262840271,
0.1255534142255783,
0.02267199009656906
],
[
0.22245685756206512,
-0.3007599115371704,
-0.2924360930919647
],
[
0.0689786896109581,
-0.09159138798713684,
-0.07995200902223587
],
[
-0.06496734917163849,
0.2185354381799698,
1.040600061416626
],
[
-0.14445239305496216,
-0.13687150180339813,
0.07524339854717255
],
[
-0.18144135177135468,
-0.05298354849219322,
1.0530855655670166
],
[
0.23850305378437042,
0.13938328623771667,
-0.13430702686309814
],
[
0.21881970763206482,
0.04032330960035324,
-1.0694153308868408
],
[
0.1222827285528183,
1.0911325216293335,
-0.11268983781337738
],
[
0.034144818782806396,
-0.020718660205602646,
0.04614508897066116
],
[
-0.8313080668449402,
-0.61485356092453,
-0.06391966342926025
],
[
0.01782624050974846,
0.029940040782094002,
-0.867171585559845
],
[
0.43461519479751587,
-0.4689643085002899,
0.05131828039884567
],
[
-0.2808339595794678,
-0.0715765431523323,
-1.0003998279571533
],
[
0.1045721173286438,
0.02226191945374012,
3.9727771282196045
],
[
0.16247716546058655,
-0.011577580124139786,
-3.9026899337768555
]
] |
[
[
15.828703880310059,
-0.475816011428833,
-0.1627199947834015
],
[
-0.475816011428833,
16.973257064819336,
0.6718220114707947
],
[
-0.1627199947834015,
0.6718220114707947,
38.67645263671875
]
] | true
| null | null | null | null | null | 3.974216
| 1.086055
| null |
CO_3339832723344281128815044
|
3339832723344281128815044875750012047892302043551121451085740606273202189035673359062369875773212119002600866291093591428503693488222185992802629505245773
|
12222799861798091925621882583484761358902034035203440712777341275100158340158580856309754644239935275621871246035034007326859307126574819120950682733007292
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.0019239999819546938,
1.6229289770126343,
2.1526939868927
],
[
0.02489599958062172,
4.3296217918396,
0.003275000024586916
],
[
2.47918701171875,
1.479544997215271,
2.054708957672119
],
[
-1.2586849927902222,
2.1920530796051025,
0.013842999935150146
],
[
-1.1289830207824707,
3.54024600982666,
2.142745018005371
],
[
1.274170994758606,
2.1949679851531982,
8.128968238830566
],
[
1.1346629858016968,
3.5579240322113037,
2.1644558906555176
],
[
2.4759929180145264,
4.326496124267578,
4.081482887268066
],
[
-0.02387700043618679,
1.5904899835586548,
5.978950023651123
],
[
-0.01980699971318245,
4.29990816116333,
4.073153018951416
],
[
2.499795913696289,
1.4336479902267456,
6.115836143493652
],
[
-1.241968035697937,
2.1764800548553467,
4.067326068878174
],
[
-1.1122859716415405,
3.525554895401001,
5.970703125
],
[
1.2781670093536377,
2.152014970779419,
4.072457790374756
],
[
1.137887954711914,
3.524677038192749,
5.971320152282715
],
[
-0.013430999591946602,
0.044794000685214996,
0.8671600222587585
],
[
-2.49344801902771,
4.327844142913818,
7.252921104431152
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_db_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4534171125043500206423590
|
4534171125043500206423590777620338750922957363289196915776059622594731263061052975399177117264065909539116985664204793584560478184012741651913243075000165
| 2025-04-16T21:21:56
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -111.111633
|
[
[
1.2879219055175781,
3.0139639377593994,
3.2057578563690186
],
[
-1.7647342681884766,
0.09850391745567322,
-0.01701935939490795
],
[
0.1563778966665268,
-0.22410160303115845,
-0.0950789824128151
],
[
-0.8492671251296997,
1.049539566040039,
-0.11708036810159683
],
[
-0.04210551828145981,
0.00987515039741993,
0.6043804287910461
],
[
-0.43200111389160156,
-0.07788324356079102,
0.04134596884250641
],
[
-2.4448904991149902,
-2.8799970149993896,
3.755122184753418
],
[
0.26383066177368164,
0.09865769743919373,
-0.09033092111349106
],
[
1.2792366743087769,
2.956951379776001,
-3.018613576889038
],
[
-0.29810816049575806,
0.4682219326496124,
-0.043820690363645554
],
[
0.06802293658256531,
-0.09057267010211945,
-0.042227208614349365
],
[
-0.24164709448814392,
-0.06019540876150131,
-0.012445399537682533
],
[
0.019391780719161034,
-0.09657715260982513,
-0.5303547978401184
],
[
0.562441885471344,
-0.9544958472251892,
-0.011411789804697037
],
[
-2.5568385124206543,
-2.8719444274902344,
-3.7315165996551514
],
[
2.3896045684814453,
-0.2468445599079132,
1.1343581676483154
],
[
2.6034257411956787,
-0.19326452910900116,
-1.0304332971572876
]
] |
[
[
12.91716194152832,
11.53073501586914,
0.09339199960231781
],
[
11.530735969543457,
25.380762100219727,
0.4369159936904907
],
[
0.09339199960231781,
0.4369159936904907,
44.65502166748047
]
] | true
| null | null | null | null | null | 5.358144
| 1.910401
| null |
CO_4214342426160015602110797
|
4214342426160015602110797365899121652005303857277843937752479502129798176480275717471231068887635860417918685602544438446139977833158924240290971977004400
|
9418634794442333962359812284682141667633857852482757308303378840934142493016736902483289952724765366290332118007435622636674585327461189781892854223733088
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.041356999427080154,
1.5359840393066406,
2.1077539920806885
],
[
-0.157927006483078,
4.324688911437988,
0.0005150000215508044
],
[
2.487112045288086,
1.4673290252685547,
2.047055959701538
],
[
-1.2848659753799438,
2.248414993286133,
0.005458000116050243
],
[
-1.249927043914795,
3.612765073776245,
2.040205955505371
],
[
1.2553050518035889,
2.165433883666992,
8.134324073791504
],
[
1.1793019771575928,
3.5059850215911865,
2.209135055541992
],
[
2.4946699142456055,
4.332776069641113,
4.075599193572998
],
[
0.02837499976158142,
1.5224699974060059,
6.02561616897583
],
[
-0.014758000150322914,
4.316651821136475,
4.071920871734619
],
[
2.4971110820770264,
1.4443540573120117,
6.107646942138672
],
[
-1.242900013923645,
2.18031907081604,
4.068820953369141
],
[
-1.2458850145339966,
3.6074469089508057,
6.088922023773193
],
[
1.2679979801177979,
2.15521502494812,
4.070226192474365
],
[
1.1812269687652588,
3.4874649047851562,
5.92403507232666
],
[
4.445562839508057,
0.20466500520706177,
0.8773049712181091
],
[
4.464140892028809,
0.16560600697994232,
7.257460117340088
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbPP_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016806729658282354001981
|
10168067296582823540019811832774521883635189384657953157209656458994239967985892303238914458895235905452997833282394122337749526697790624868897533505058133
| 2025-04-16T18:04:13
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -104.524979
|
[
[
0.2881964147090912,
-0.4838305115699768,
2.6267786026000977
],
[
-0.2398466169834137,
-21.22484016418457,
-0.3624671995639801
],
[
0.3751143217086792,
-0.2192492038011551,
-0.28877773880958557
],
[
0.1619267463684082,
-0.30172818899154663,
-0.18146221339702606
],
[
-0.11991900950670242,
0.27402037382125854,
-0.05893867090344429
],
[
-18.194866180419922,
9.934279441833496,
-1.034827709197998
],
[
-0.01907110959291458,
0.03851021081209183,
-0.09705816954374313
],
[
15.884700775146484,
9.170257568359375,
3.043720245361328
],
[
0.39381179213523865,
-0.19787834584712982,
-1.4273009300231934
],
[
0.43762415647506714,
2.331639051437378,
-0.929920494556427
],
[
-0.08702228963375092,
0.41879841685295105,
0.32430213689804077
],
[
-0.4011017382144928,
-0.21397438645362854,
0.14770066738128662
],
[
-0.36207160353660583,
0.1244872510433197,
0.7954701781272888
],
[
0.3634265661239624,
-0.35202357172966003,
-0.35108405351638794
],
[
-0.16166898608207703,
-0.04865105822682381,
0.7687157392501831
],
[
-0.631691575050354,
-1.2370119094848633,
-0.9831519722938538
],
[
2.311652660369873,
1.9873472452163696,
-1.9926778078079224
]
] |
[
[
53.636314392089844,
2.995328903198242,
1.1865990161895752
],
[
2.995328903198242,
46.90898513793945,
-1.5935720205307007
],
[
1.1865990161895752,
-1.5935720205307007,
19.920103073120117
]
] | true
| null | null | null | null | null | 21.22929
| 4.545333
| null |
CO_4630954997420915587492590
|
4630954997420915587492590872324136353443708457781745247949291426250483037996501860972312422390759563352996170507034647230276405075186807637037669578063260
|
8298758215547776254343195545625143489861253996269922834616288177868008059510103936607835889797356894356193032265092678420449552870701822901821030911787363
|
[
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
] |
[
[
0.0036720000207424164,
0.0437610000371933,
7.737360954284668
],
[
0.036883000284433365,
1.9169800281524658,
2.085779905319214
],
[
2.441657066345215,
0.10043700039386749,
0.002831999910995364
],
[
2.5161960124969482,
1.4981850385665894,
2.072312116622925
],
[
-1.2360440492630005,
2.152122974395752,
8.103195190429688
],
[
-0.7992609739303589,
3.3975369930267334,
2.039093017578125
],
[
1.2822409868240356,
2.2225050926208496,
8.10495662689209
],
[
0.8502500057220459,
3.381714105606079,
2.171915054321289
],
[
2.4487171173095703,
4.311057090759277,
4.315107822418213
],
[
-0.012102999724447727,
1.3744159936904907,
6.092029094696045
],
[
-0.02615400031208992,
4.328817844390869,
4.153227806091309
],
[
2.540764093399048,
1.5050829648971558,
6.10272216796875
],
[
-1.2250139713287354,
2.1227591037750244,
4.074967861175537
],
[
-1.206225037574768,
3.583906888961792,
6.099905967712402
],
[
1.311805009841919,
2.129236936569214,
4.131217956542969
],
[
1.173671007156372,
3.6730449199676514,
6.167180061340332
],
[
2.434443950653076,
4.235208988189697,
1.8318959474563599
]
] |
[
true,
true,
true
] |
Co17
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_interTdB_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1603/MD_1893387634103462169451603.json
| null |
{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054117678589676831499940
|
10541176785896768314999408852034888462143901423525605288025645071676404476098260350308235803566513004553007266757081955105724349021193859755550983457288761
| 2025-04-16T21:43:16
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -215.397324
|
[
[
-0.3283189833164215,
0.6308847665786743,
0.09094815701246262
],
[
-0.7054477334022522,
0.435612291097641,
0.20452946424484253
],
[
-0.21491895616054535,
0.537605345249176,
-0.2026776671409607
],
[
0.1405128836631775,
0.38171690702438354,
0.02078619971871376
],
[
0.2789507508277893,
-0.3320843279361725,
-0.44136571884155273
],
[
0.555870771408081,
-0.1727205365896225,
-0.7577834725379944
],
[
0.5003002882003784,
-0.39982256293296814,
-0.23787769675254822
],
[
0.2540672719478607,
-0.1366908997297287,
-0.20658718049526215
],
[
-0.8168612718582153,
0.17685392498970032,
0.03128629922866821
],
[
-0.3925629258155823,
-0.03305220976471901,
-0.088872991502285
],
[
-0.6309213042259216,
0.3614899814128876,
0.1381463259458542
],
[
-0.5193215608596802,
0.19856861233711243,
0.021387329325079918
],
[
0.49354270100593567,
-0.7188974022865295,
0.11907406896352768
],
[
0.24867959320545197,
-0.6521568298339844,
-0.07803372293710709
],
[
0.36383575201034546,
-1.0264945030212402,
-0.10279671102762222
],
[
0.07613465934991837,
-0.8697301745414734,
0.10256338119506836
],
[
-0.7278980016708374,
0.532974898815155,
-0.13814738392829895
],
[
-0.6084434390068054,
0.46674567461013794,
-0.37668663263320923
],
[
0.19171954691410065,
0.6373229026794434,
0.10474125295877457
],
[
0.20786772668361664,
0.4236532747745514,
0.11964879184961319
],
[
0.5606006979942322,
-0.2671373784542084,
0.613966166973114
],
[
0.49702218174934387,
-0.061294469982385635,
0.5104472637176514
],
[
0.30020904541015625,
-0.3565647602081299,
0.09988377243280411
],
[
0.24447037279605865,
-0.21501165628433228,
0.19869771599769592
],
[
-0.8845192193984985,
0.5099056363105774,
-0.12325295805931091
],
[
-1.0220258235931396,
0.204716295003891,
-0.03662566840648651
],
[
-0.49957624077796936,
0.5547410249710083,
0.08760040253400803
],
[
-0.2314613163471222,
0.6817192435264587,
0.1390887200832367
],
[
0.5523849725723267,
-0.3934951424598694,
0.12380243092775345
],
[
0.6424723863601685,
-0.12413444370031357,
-0.0015889799688011408
],
[
0.8417906761169434,
-0.45546671748161316,
-0.01323067955672741
],
[
0.6293544769287109,
-0.5188863277435303,
0.07848352193832397
]
] |
[
[
18.886022567749023,
-50.795738220214844,
-0.08050400018692017
],
[
-50.795738220214844,
49.59050369262695,
-0.2357809990644455
],
[
-0.08050400018692017,
-0.2357809990644455,
1.9063340425491333
]
] | true
| null | null | null | null | null | 1.093908
| 0.729591
| null |
CO_2372251022366418254583983
|
2372251022366418254583983336239691119318458448715528675699028710545546995481430714326864917461288564250551562092669330805772771471106823075302226459334207
|
2117023854845571927499118548791083242686443193015797066824476826969712679291524986381792542025017741360887608402279003394314611926403951638161210467401619
|
[
[
2.494204044342041,
-3.571826934814453,
0
],
[
2.494204044342041,
5.0683488845825195,
0
],
[
0,
0,
16.171876907348633
]
] |
[
[
2.5328381061553955,
4.561057090759277,
3.878082036972046
],
[
2.451957941055298,
4.476850986480713,
12.044638633728027
],
[
1.2929129600524902,
1.951969027519226,
3.957451105117798
],
[
1.4311660528182983,
2.062238931655884,
12.009153366088867
],
[
3.641158103942871,
2.6880691051483154,
4.215590953826904
],
[
3.790571928024292,
2.754159927368164,
12.233817100524902
],
[
2.3989720344543457,
0.09356199949979782,
4.17277717590332
],
[
2.2829220294952393,
0.004461999982595444,
12.31930923461914
],
[
1.3198909759521484,
-0.8484399914741516,
6.041561126708984
],
[
1.2250440120697021,
-0.9166359901428223,
14.166202545166016
],
[
2.865601062774658,
1.6367909908294678,
6.118514060974121
],
[
2.943866014480591,
1.690956950187683,
14.124139785766602
],
[
2.9045560359954834,
-2.365183115005493,
6.065884113311768
],
[
2.9740540981292725,
-2.3397650718688965,
14.137306213378906
],
[
4.035308837890625,
-0.09762399643659592,
6.0569610595703125
],
[
3.9810750484466553,
-0.13895800709724426,
14.150991439819336
],
[
2.464632034301758,
4.4854559898376465,
0.09537699818611145
],
[
2.4764530658721924,
4.534747123718262,
8.203731536865234
],
[
1.3538800477981567,
1.9949159622192383,
0.09139099717140198
],
[
1.390051007270813,
2.003645896911621,
8.171707153320312
],
[
3.7425990104675293,
2.7286410331726074,
16.064159393310547
],
[
3.736680030822754,
2.75045108795166,
7.9641242027282715
],
[
2.307387113571167,
0.023818999528884888,
16.00672721862793
],
[
2.3155739307403564,
-0.008178000338375568,
7.968191146850586
],
[
1.1856369972229004,
0.5169339776039124,
1.9945180416107178
],
[
1.181825041770935,
0.5115929841995239,
10.1466646194458
],
[
2.2753050327301025,
3.0708041191101074,
2.0299630165100098
],
[
2.325118064880371,
3.107012987136841,
10.071698188781738
],
[
2.1041359901428223,
-1.428812026977539,
2.0443100929260254
],
[
2.162214994430542,
-1.421794056892395,
10.096673011779785
],
[
3.362945079803467,
1.233265995979309,
1.9981919527053833
],
[
3.358186960220337,
1.2307809591293335,
10.110209465026855
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_6_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054314642065407045016191
|
10543146420654070450161910039090979300712800269843587808103260459712414266607655354967621810756988704276625690548260431345602216773561119025442210404999907
| 2025-04-16T15:44:54
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -223.740952
|
[
[
0.38357383012771606,
-0.3677874803543091,
-0.4206097424030304
],
[
-0.15676893293857574,
0.27181923389434814,
0.056380800902843475
],
[
-0.20839819312095642,
-0.18049903213977814,
0.1585245132446289
],
[
-0.01360790990293026,
-0.30142897367477417,
0.22919495403766632
],
[
-0.2401214838027954,
-0.14752082526683807,
0.36318010091781616
],
[
-0.07167360931634903,
-0.7231482863426208,
-0.2486298382282257
],
[
0.06251081079244614,
-0.16767464578151703,
0.1301993727684021
],
[
-0.032853540033102036,
0.09478993713855743,
0.18808841705322266
],
[
-0.22913363575935364,
-0.1540711373090744,
-0.4398708641529083
],
[
0.059316761791706085,
0.08044841885566711,
0.4274490773677826
],
[
0.08492440730333328,
-0.18509790301322937,
-0.5460811853408813
],
[
-0.6195671558380127,
0.029825719073414803,
-0.8493984341621399
],
[
-0.21908952295780182,
0.4650067389011383,
0.3975585103034973
],
[
1.3219374418258667,
0.17764922976493835,
-0.8309040665626526
],
[
-0.12224721163511276,
0.13352857530117035,
0.5178313255310059
],
[
-0.8156949281692505,
0.16941258311271667,
-0.20984181761741638
],
[
0.41468629240989685,
0.03824596107006073,
-0.14621256291866302
],
[
-0.9619300365447998,
0.2594461441040039,
-0.008107920177280903
],
[
0.3370518088340759,
-0.22691527009010315,
0.3380105793476105
],
[
-0.765993058681488,
0.5824465751647949,
-0.06473450362682343
],
[
-0.7527027726173401,
0.7681081891059875,
0.7256456613540649
],
[
1.0966838598251343,
0.2587330937385559,
-0.43966805934906006
],
[
0.5246915221214294,
0.0560101717710495,
0.5189276933670044
],
[
0.8792471289634705,
-0.5294341444969177,
-0.2458411455154419
],
[
-0.07188999652862549,
-0.5055443644523621,
-0.08332809060811996
],
[
0.6684196591377258,
-0.32420119643211365,
0.31678083539009094
],
[
0.7312251329421997,
-0.16566261649131775,
0.0998404324054718
],
[
-0.7526663541793823,
-0.06544572114944458,
0.7963331937789917
],
[
0.49079251289367676,
0.6634901165962219,
-0.16655699908733368
],
[
-0.3017174303531647,
0.36618271470069885,
-0.26109445095062256
],
[
-0.5789502263069153,
-0.12123437970876694,
-0.6544442772865295
],
[
-0.13986170291900635,
-0.24986699223518372,
0.35171541571617126
]
] |
[
[
-0.853879988193512,
0.1642480045557022,
0.1617709994316101
],
[
0.1642480045557022,
2.0262269973754883,
-0.21170899271965027
],
[
0.1617709994316101,
-0.21170899271965027,
2.2709128856658936
]
] | true
| null | null | null | null | null | 1.571458
| 0.709652
| null |
CO_9856103128213670401146757
|
9856103128213670401146757032763288009235511202820702398450520094149705897959924856995682571139096833536277812638046801982151385041540493749590095803267062
|
7057826473714944598698428597391943231701101332169872238158387527409212579291262944604845139516068725927617214220204000878626269247947913813708305371193539
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
4.851562976837158,
0,
16.171876907348633
]
] |
[
[
4.923171043395996,
0.10238499939441681,
4.095478057861328
],
[
5.058197021484375,
0.03346399962902069,
12.089133262634277
],
[
3.727832078933716,
-2.071604013442993,
4.023587226867676
],
[
6.336132049560547,
2.221998929977417,
12.088921546936035
],
[
3.7172489166259766,
2.2561779022216797,
4.0329060554504395
],
[
6.332871913909912,
-2.037348985671997,
12.131590843200684
],
[
2.4309120178222656,
0.0849509984254837,
4.03697395324707
],
[
7.565859794616699,
0.06353099644184113,
12.093463897705078
],
[
6.36519718170166,
-0.7329090237617493,
6.117175102233887
],
[
6.1269049644470215,
-0.7728080153465271,
14.108821868896484
],
[
5.06222677230835,
-2.8635010719299316,
6.1130452156066895
],
[
7.370567798614502,
1.3487850427627563,
14.229133605957031
],
[
5.089733123779297,
1.3979729413986206,
6.041720867156982
],
[
7.213284969329834,
-2.9946908950805664,
14.213075637817383
],
[
3.8148720264434814,
-0.7314329743385315,
6.03530216217041
],
[
8.698558807373047,
-0.8448870182037354,
14.155684471130371
],
[
4.879325866699219,
-0.0931050032377243,
0.04718700051307678
],
[
5.142998218536377,
-0.030223999172449112,
8.044187545776367
],
[
8.480162620544434,
-2.195574998855591,
16.127361297607422
],
[
3.8667919635772705,
-2.18710994720459,
8.078969955444336
],
[
8.581950187683105,
1.9908469915390015,
16.137130737304688
],
[
3.746640920639038,
2.0805559158325195,
8.099777221679688
],
[
7.183350086212158,
-0.07894700020551682,
16.13310432434082
],
[
2.4899990558624268,
0.010243000462651253,
8.136382102966309
],
[
1.1882920265197754,
0.782833993434906,
2.030379056930542
],
[
6.2722930908203125,
0.8049489855766296,
10.086732864379883
],
[
2.31148099899292,
2.9152779579162598,
2.0162699222564697
],
[
5.203926086425781,
-1.3852770328521729,
10.028800010681152
],
[
2.316884994506836,
-1.4759349822998047,
2.030719041824341
],
[
5.158492088317871,
2.903502941131592,
10.133124351501465
],
[
3.701869010925293,
0.7321709990501404,
2.1115379333496094
],
[
3.848891019821167,
0.7657110095024109,
10.074216842651367
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_10_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054378587024355760939628
|
10543785870243557609396284013969348543429745239377850116007677676980646212503669814270582686403942716974572975474440199824619667678344787375104210679705073
| 2025-04-16T18:28:12
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -214.207336
|
[
[
0.08995021879673004,
0.43340378999710083,
0.37130025029182434
],
[
0.4411592185497284,
0.5118999481201172,
0.42476701736450195
],
[
0.45390769839286804,
0.538898229598999,
0.2426770180463791
],
[
-0.7623491287231445,
0.5988918542861938,
-0.07924752682447433
],
[
0.18476758897304535,
-0.11464224010705948,
-0.17444728314876556
],
[
0.09005095809698105,
1.1127222776412964,
0.015711089596152306
],
[
-0.2863914966583252,
-0.1244589313864708,
0.3562251627445221
],
[
-0.5642830729484558,
-0.530815839767456,
-0.43246492743492126
],
[
-0.4843735992908478,
-0.08421135693788528,
-0.9703742265701294
],
[
-0.8296788334846497,
-0.7418273091316223,
0.04755106940865517
],
[
-0.7510775923728943,
-0.6640275716781616,
0.17426756024360657
],
[
0.21053622663021088,
-0.5264784097671509,
0.8339629173278809
],
[
-0.3249278962612152,
-0.8772369027137756,
-0.7763890027999878
],
[
0.10541842132806778,
0.5707570910453796,
0.6593812704086304
],
[
0.12887455523014069,
-0.5030665397644043,
-0.3266699016094208
],
[
0.7154254913330078,
-0.47551989555358887,
-0.15619823336601257
],
[
-0.01793825998902321,
0.8885968923568726,
0.5043942332267761
],
[
-0.25400274991989136,
1.107582688331604,
0.3814750611782074
],
[
-0.27889901399612427,
-0.6078431010246277,
-0.6401236057281494
],
[
-0.3402728736400604,
-0.4327990412712097,
0.05621027946472168
],
[
0.5232052206993103,
-0.34705954790115356,
0.3069857060909271
],
[
0.305022656917572,
-1.0010864734649658,
-0.26593586802482605
],
[
0.23573899269104004,
-0.18924929201602936,
-0.7892210483551025
],
[
0.050815828144550323,
0.5401570200920105,
0.06202517822384834
],
[
0.08895695954561234,
0.1582629382610321,
0.4193172752857208
],
[
0.45609623193740845,
-0.03601650148630142,
0.020852239802479744
],
[
-0.38618794083595276,
-0.3006431460380554,
-0.9913270473480225
],
[
0.4931572675704956,
-0.04723526909947395,
0.35807153582572937
],
[
-0.721442461013794,
0.3365979790687561,
0.09478890150785446
],
[
1.061124324798584,
-0.1299816220998764,
0.23223479092121124
],
[
0.36845722794532776,
0.9345573782920837,
0.040301620960235596
]
] |
[
[
-3.38155198097229,
-0.39325299859046936,
0.2233230024576187
],
[
-0.39325299859046936,
-5.215536117553711,
1.1440349817276
],
[
0.2233230024576187,
1.1440349817276,
-2.245142936706543
]
] | true
| null | null | null | null | null | 1.21569
| 0.84068
| null |
CO_2009932321604567374254950
|
2009932321604567374254950716087750566992519888203242490082250821443953127561120409817860178395518262593223165804420448143257179643454647990188185929310128
|
8590387991756235300613418961366825390795979550171017360922855834917341359429072273849191801941086557632513067683734820953764241710361004057351708154279175
|
[
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
] |
[
[
0.02696800045669079,
7.03713321685791,
3.541748046875
],
[
7.027766227722168,
3.5278279781341553,
0.004664999898523092
],
[
0.013062000274658203,
3.531404972076416,
3.63372802734375
],
[
3.660547971725464,
7.03658390045166,
0.08230599761009216
],
[
3.5847020149230957,
0.05688399821519852,
3.4822700023651123
],
[
3.5398030281066895,
3.428476095199585,
0.05839100107550621
],
[
3.584465980529785,
3.543513059616089,
3.530726909637451
],
[
0.049942001700401306,
1.9320130348205566,
1.8391050100326538
],
[
0.1282760053873062,
1.6930780410766602,
5.496190071105957
],
[
0.21238400042057037,
5.38627815246582,
1.818703055381775
],
[
0.07208400219678879,
5.529706001281738,
5.355429172515869
],
[
3.628765106201172,
1.8332270383834839,
1.7542610168457031
],
[
3.5841050148010254,
1.9317580461502075,
5.360165119171143
],
[
3.450110912322998,
5.256777763366699,
1.7190459966659546
],
[
3.5832090377807617,
5.35352897644043,
5.387395858764648
],
[
1.6882950067520142,
0.17331799864768982,
1.8487440347671509
],
[
1.898048996925354,
7.005497932434082,
5.217743873596191
],
[
1.8522169589996338,
3.3811099529266357,
1.7162890434265137
],
[
1.7972379922866821,
3.6696550846099854,
5.472784042358398
],
[
5.4656572341918945,
0.07701099663972855,
1.7522870302200317
],
[
5.214921951293945,
0.12506799399852753,
5.260663032531738
],
[
5.302909851074219,
3.755587100982666,
1.8139300346374512
],
[
5.32302188873291,
3.6013619899749756,
5.419589042663574
],
[
1.7895519733428955,
1.5923069715499878,
0.021663999184966087
],
[
1.792343020439148,
1.8176809549331665,
3.5735349655151367
],
[
1.6851129531860352,
5.442255020141602,
0.048128001391887665
],
[
1.8849270343780518,
5.27666711807251,
3.677791118621826
],
[
5.305116176605225,
1.785513997077942,
0.01524099987000227
],
[
5.444047927856445,
1.7855709791183472,
3.5594730377197266
],
[
5.24207878112793,
5.339383125305176,
0.028284000232815742
],
[
5.255489826202393,
5.2281951904296875,
3.594235897064209
]
] |
[
true,
true,
true
] |
Co31
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_3_mp-102_vacancies_Vac_0_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3042/MD_6994839348631346930393042.json
| null |
{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016610805245847711647680
|
10166108052458477116476802419401677980314328623393703913292819295495052583109112694038840262399400133287387476340251792539958706011831270259705261012693268
| 2025-04-16T20:16:22
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -217.50325
|
[
[
-0.5439523458480835,
0.0040051499381661415,
0.3094998598098755
],
[
0.5354866981506348,
-0.2662578523159027,
0.33020538091659546
],
[
-0.682052493095398,
-0.29764029383659363,
0.7888084650039673
],
[
-0.11235488206148148,
-0.7641996741294861,
1.0164238214492798
],
[
0.04903446137905121,
-0.42766648530960083,
0.6025705933570862
],
[
-0.31202301383018494,
1.0745763778686523,
0.568703293800354
],
[
0.4836127460002899,
-0.511911928653717,
0.7098253965377808
],
[
-0.15558204054832458,
-0.1416776329278946,
0.7301315665245056
],
[
-0.5460683107376099,
0.44949543476104736,
0.14623282849788666
],
[
-0.10356088727712631,
0.10478294640779495,
-0.5054492950439453
],
[
-0.17041446268558502,
-0.05751651152968407,
0.02240205928683281
],
[
0.38790592551231384,
-0.03910563141107559,
-0.5178276896476746
],
[
0.05404229834675789,
0.2690542936325073,
-0.8163565397262573
],
[
-0.4103040099143982,
0.19439835846424103,
-0.16793592274188995
],
[
0.3286157250404358,
0.09755907207727432,
-0.32804837822914124
],
[
0.19200852513313293,
0.01667238026857376,
-0.4912227988243103
],
[
-0.15311726927757263,
0.5272623300552368,
0.394754558801651
],
[
0.2871043384075165,
-0.7737115025520325,
0.30601802468299866
],
[
0.20670413970947266,
-0.13100415468215942,
0.8303905725479126
],
[
0.7294694185256958,
-0.15172487497329712,
0.4821036756038666
],
[
0.19935090839862823,
0.15896275639533997,
0.43257272243499756
],
[
-0.6391778588294983,
0.644067108631134,
0.04346926137804985
],
[
0.1325938105583191,
0.05081719160079956,
0.4050945043563843
],
[
-0.03180326148867607,
0.6195189952850342,
0.3396700322628021
],
[
-0.537980318069458,
0.20727130770683289,
-0.7130301594734192
],
[
0.002611699979752302,
0.021386560052633286,
-1.538790225982666
],
[
0.5586748123168945,
-0.3435240089893341,
-0.5009524822235107
],
[
0.12405159324407578,
0.18347875773906708,
-0.7863684296607971
],
[
0.49256762862205505,
-0.15414027869701385,
-1.3937480449676514
],
[
-0.5452947616577148,
-0.6112486124038696,
0.0028745399322360754
],
[
0.03902050852775574,
0.30823105573654175,
-0.6411845088005066
],
[
0.1407555341720581,
-0.26092982292175293,
-0.06278921663761139
]
] |
[
[
-12.369385719299316,
0.1417119950056076,
-3.245119094848633
],
[
0.1417119950056076,
-8.022406578063965,
-1.602005958557129
],
[
-3.245119094848633,
-1.602005958557129,
-11.58189582824707
]
] | true
| null | null | null | null | null | 1.538941
| 0.785213
| null |
CO_7543064361520889203650947
|
7543064361520889203650947823837980392401753760404756520926024581066101214329230846668748309038495182856661601727605491236411729600617838472867159761946212
|
3593332601661908080799546909513777042428109875829224016540959245026635020530969105504783086480723549808455648595397302052811549073461123328421048653678059
|
[
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
0,
0,
21.023439407348633
]
] |
[
[
0.0448170006275177,
0.0734580010175705,
3.9886109828948975
],
[
0.0663990005850792,
0.05876300111413002,
12.249129295349121
],
[
3.7676000595092773,
-2.0315890312194824,
3.937717914581299
],
[
1.3860280513763428,
2.3734540939331055,
12.153075218200684
],
[
3.697387933731079,
2.232348918914795,
3.958353042602539
],
[
1.4333640336990356,
-2.2459089756011963,
12.157347679138184
],
[
2.414825916290283,
0.1409199982881546,
3.9471709728240967
],
[
2.5736799240112305,
0.07582300156354904,
12.181461334228516
],
[
1.3748810291290283,
-0.8301069736480713,
6.020905017852783
],
[
1.3631139993667603,
-0.7775499820709229,
14.249937057495117
],
[
2.568276882171631,
1.4211920499801636,
6.050066947937012
],
[
2.5548980236053467,
1.4877870082855225,
14.245521545410156
],
[
2.573697090148926,
-2.9737770557403564,
6.1187238693237305
],
[
2.686371088027954,
-2.9054319858551025,
14.233114242553711
],
[
3.780087947845459,
-0.7585359811782837,
6.074141979217529
],
[
3.7927539348602295,
-0.6551960110664368,
14.309905052185059
],
[
4.773929119110107,
-0.24074199795722961,
20.870927810668945
],
[
0.03798900172114372,
0.022407999262213707,
8.085184097290039
],
[
3.357508897781372,
-2.2794039249420166,
20.833192825317383
],
[
1.2621949911117554,
2.1655139923095703,
8.064414978027344
],
[
3.391148090362549,
1.9207570552825928,
20.92638397216797
],
[
1.3505409955978394,
-2.2470009326934814,
8.104707717895508
],
[
2.1997311115264893,
-0.16803699731826782,
20.923816680908203
],
[
2.5081539154052734,
-0.06698799878358841,
8.043304443359375
],
[
1.187587022781372,
0.7502170205116272,
1.959854006767273
],
[
1.3241920471191406,
0.8029130101203918,
10.343849182128906
],
[
2.276766061782837,
2.9362010955810547,
1.9298830032348633
],
[
2.6495699882507324,
2.92899489402771,
10.227740287780762
],
[
2.2668581008911133,
-1.414546012878418,
2.0728418827056885
],
[
2.680722951889038,
-1.2882970571517944,
10.124608993530273
],
[
3.639277935028076,
0.689083993434906,
1.9816149473190308
],
[
3.84175705909729,
0.8032770156860352,
10.132516860961914
]
] |
[
true,
true,
true
] |
Co32
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_4_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/4329/MD_5400386851347773166444329.json
| null |
{"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054510505575278761072775
|
10545105055752787610727751877409418092209257068947115201815574227125027930934531999196879891682675558544249999847593352714740801253359698042660628926347650
| 2025-04-16T21:23:51
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -107.508827
|
[
[
-0.06941148638725281,
-0.34194624423980713,
-0.3488960266113281
],
[
-0.06452853232622147,
-0.3580532371997833,
-0.35018256306648254
],
[
0.008082980290055275,
-0.4452199637889862,
-0.8304241299629211
],
[
-0.012658730149269104,
-0.4252466857433319,
-0.8796839118003845
],
[
-0.006109499838203192,
-0.43389102816581726,
0.22342239320278168
],
[
0.009213129989802837,
-0.37819620966911316,
0.16275399923324585
],
[
0.052052948623895645,
-0.36621540784835815,
-0.31976789236068726
],
[
0.05039270967245102,
-0.3529480993747711,
-0.32672515511512756
],
[
-0.009775839745998383,
0.35353758931159973,
0.3115193247795105
],
[
-0.05894289165735245,
0.36253994703292847,
0.32640230655670166
],
[
-0.0015091199893504381,
0.41338974237442017,
-0.1969774067401886
],
[
0.007074140012264252,
0.3898833096027374,
-0.18515798449516296
],
[
-0.00298019009642303,
0.4411422312259674,
0.8701725602149963
],
[
0.020133109763264656,
0.4056043028831482,
0.9018768072128296
],
[
0.05346693843603134,
0.34411683678627014,
0.34383147954940796
],
[
0.025399480015039444,
0.3914351165294647,
0.29794785380363464
]
] |
[
[
9.437409400939941,
-0.03186099976301193,
0.026982000097632408
],
[
-0.03186099976301193,
2.517388105392456,
-30.44767951965332
],
[
0.026982000097632408,
-30.44767951965332,
21.254732131958008
]
] | true
| null | null | null | null | null | 0.989091
| 0.599327
| null |
CO_8074073824953926811134593
|
8074073824953926811134593329801211002952684766014281756278241400200421424386546167287701782890444528739219988458817237543663047366809803588269324852586945
|
4796054726329716852811803550642552793637244811864691402387126392550208669005975845196069696078016395577772392234877252724018281529706113362389636998497668
|
[
[
2.500783920288086,
-4.331483840942383,
-1.2994450330734253
],
[
2.500783920288086,
4.331483840942383,
1.2994450330734253
],
[
0,
0,
8.066661834716797
]
] |
[
[
1.2009340524673462,
-0.6732580065727234,
2.8622589111328125
],
[
1.2063490152359009,
-0.6717010140419006,
6.892617225646973
],
[
2.497868061065674,
1.4953290224075317,
3.624429941177368
],
[
2.499134063720703,
1.4924989938735962,
7.659164905548096
],
[
2.499429941177368,
-2.8281309604644775,
2.1013360023498535
],
[
2.500545024871826,
-2.8391549587249756,
6.132812023162842
],
[
3.799984931945801,
-0.6655499935150146,
2.8617279529571533
],
[
3.8045709133148193,
-0.6741099953651428,
6.892077922821045
],
[
1.197219967842102,
0.6689910292625427,
1.1757780313491821
],
[
1.2000269889831543,
0.6759430170059204,
5.208841800689697
],
[
2.504488945007324,
2.831278085708618,
1.9305460453033447
],
[
2.499178886413574,
2.8371689319610596,
5.967414855957031
],
[
2.5047109127044678,
-1.4988600015640259,
0.4034140110015869
],
[
2.4987730979919434,
-1.4884309768676758,
4.443853855133057
],
[
3.7990779876708984,
0.6682069897651672,
1.1691789627075195
],
[
3.8002610206604004,
0.6697810292243958,
5.207842826843262
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_8_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9781/MD_8614748966000713280909781.json
| null |
{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016168074865139753303596
|
10161680748651397533035961229573929863667838567673593568121426692464879044481171026919844958722779329787207475757465136210353320010457514265438518092505508
| 2025-04-16T21:30:02
|
DS_jt0lax9yd15r_0
| 1
|
VASP
|
DFT-PBE
| -108.496811
|
[
[
-1.350665807723999,
-1.7342272996902466,
-0.12614327669143677
],
[
-0.14167289435863495,
0.15720081329345703,
-2.7469892501831055
],
[
-0.16246360540390015,
0.43832898139953613,
-1.1006652116775513
],
[
0.8262282609939575,
1.3109681606292725,
-1.006178855895996
],
[
1.6503684520721436,
-0.8798333406448364,
0.05475600063800812
],
[
-0.0590193010866642,
-0.8396586179733276,
0.48326414823532104
],
[
-0.4578278362751007,
0.5731933116912842,
1.062235951423645
],
[
-1.5125287771224976,
-0.38111960887908936,
-0.7814121842384338
],
[
-1.0712380409240723,
0.5689036846160889,
1.4867565631866455
],
[
-0.4681384563446045,
0.590697169303894,
1.833633542060852
],
[
0.8521571159362793,
0.3189360797405243,
-0.6234854459762573
],
[
-2.447761058807373,
-1.245963454246521,
1.9184706211090088
],
[
-0.5797138214111328,
0.8692097067832947,
-0.7135676741600037
],
[
4.237618923187256,
-1.073394775390625,
-0.08968371152877808
],
[
1.4875544309616089,
-0.20330862700939178,
-0.12050212174654007
],
[
-0.8031513690948486,
1.530185580253601,
0.4696386158466339
]
] |
[
[
9.254365921020508,
-1.4526580572128296,
-1.8819580078125
],
[
-1.4526580572128296,
9.943719863891602,
0.7404810190200806
],
[
-1.8819580078125,
0.7404810190200806,
16.939973831176758
]
] | true
| null | null | null | null | null | 4.372372
| 1.947918
| null |
CO_1284220012600570154632680
|
12842200126005701546326808893947997839515124028009761263576183411060370055770421700995214359646680883014348414997575492371482434285186114112723837451004178
|
12239972959595900416707326090253899575307209874281577737157956481451207236641660011268983190376183636801928826650862032547649989606568231159088252790304726
|
[
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
2.437973976135254,
0,
8.126580238342285
]
] |
[
[
1.379302978515625,
-0.307900995016098,
0.8632220029830933
],
[
3.972114086151123,
3.431072950363159,
5.23479700088501
],
[
2.2640581130981445,
1.6750049591064453,
1.3130929470062256
],
[
2.5415000915527344,
1.1768759489059448,
5.155704021453857
],
[
1.9600650072097778,
-2.5416529178619385,
0.8507969975471497
],
[
5.10612678527832,
1.45660400390625,
4.903176784515381
],
[
3.740367889404297,
-0.575206995010376,
0.9576050043106079
],
[
4.020752906799316,
-0.7059310078620911,
5.212470054626465
],
[
1.2069530487060547,
0.3626439869403839,
2.9462039470672607
],
[
6.278878211975098,
0.7724310159683228,
6.896387100219727
],
[
4.837850093841553,
-1.5911920070648193,
3.3309569358825684
],
[
5.160221099853516,
-1.3760509490966797,
6.957067012786865
],
[
2.5434861183166504,
-1.6849370002746582,
2.9904139041900635
],
[
4.761043071746826,
2.9460089206695557,
7.294572830200195
],
[
3.5109078884124756,
0.6136260032653809,
3.085134983062744
],
[
3.92574405670166,
0.6568480134010315,
7.021071910858154
]
] |
[
true,
true,
true
] |
Co16
|
Co
|
A
|
[
"Co"
] |
[
1
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_10_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6802/MD_1061199478628841031716802.json
| null |
{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.