colabfit/23-Single-Element-DNPs_RSCDD_2023-Mg

PO_1003112607042481112739554

10031126070424811127395542977403414343497886889005326861986192258550639478277072121440856107013082531848349202891781716595180280979936799390182904993381225

2025-04-16T16:50:51

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-13.455693

[ [ -0.010168329812586308, 0.05411326140165329, -0.11757591366767883 ], [ 0.14628438651561737, 0.6723389625549316, 0.3239738643169403 ], [ 0.10547097027301788, -0.7632725238800049, -0.5450310707092285 ], [ 0.03129743039608002, -0.9587427973747253, -0.30524080991744995 ], [ -0.44317203760147095, 0.4046924114227295, 0.056656308472156525 ], [ -0.39466914534568787, -0.4086529016494751, 0.2797398567199707 ], [ -0.3181794583797455, 0.02431379072368145, 0.3332732021808624 ], [ 0.8141136169433594, 0.7412216067314148, -0.2315162569284439 ], [ 0.5937232375144958, 0.05348287895321846, -0.3092299997806549 ], [ -0.05621128901839256, 0.6310402750968933, -0.17370006442070007 ], [ 0.30932700634002686, 0.039336688816547394, -0.163908451795578 ], [ -0.35121211409568787, -0.6435332298278809, 0.538899838924408 ], [ -0.5002403855323792, 0.10640210658311844, 0.5125365257263184 ], [ -0.09289100021123886, 0.4425353705883026, -0.09434574842453003 ], [ -0.34075596928596497, -0.055844828486442566, 0.5730642080307007 ], [ 0.5072768926620483, -0.3394418954849243, -0.6775875687599182 ] ]

[ [ 45.35639190673828, 1.2701090574264526, -8.135491371154785 ], [ 1.2701090574264526, 45.489601135253906, 3.281714916229248 ], [ -8.135491371154785, 3.281714916229248, 51.47414016723633 ] ]

true

null

1.125073

0.688812

null

CO_8066564891816918774345288

8066564891816918774345288454472464000876575723350723766059419659196303209692436691391904416878427914500732554176798685331559309282033447598062584524878006

4816897339076706794225675102597355975526736508532115750639387023644849034329522398185648213774979155340604098631191445635341161422246079529285984883488485

[ [ 5.952023029327393, 0, 0 ], [ 1.6713409423828125, 4.135497093200684, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 5.998807907104492, 2.4816999435424805, 1.6650429964065552 ], [ 1.5788350105285645, 1.8886510133743286, 10.072985649108887 ], [ 6.109912872314453, 2.4812099933624268, 5.570370197296143 ], [ 2.547369956970215, 4.058112144470215, 8.624519348144531 ], [ 5.437127113342285, 0.17419199645519257, 3.7895328998565674 ], [ 4.6754889488220215, 0.7303730249404907, 9.779183387756348 ], [ 3.135938882827759, 3.801934003829956, 5.826263904571533 ], [ 5.045384883880615, 0.39719799160957336, 6.946152210235596 ], [ 4.160244941711426, 3.2316079139709473, 0.03937600180506706 ], [ 2.6557230949401855, 1.5204370021820068, 7.694427013397217 ], [ 3.4691169261932373, 1.089637041091919, 1.7533999681472778 ], [ 5.241858959197998, 2.872955083847046, 8.04849624633789 ], [ 4.296566009521484, 3.173492908477783, 3.4023640155792236 ], [ 1.6616319417953491, 1.6523820161819458, 3.4943559169769287 ], [ 2.2598509788513184, 4.01350212097168, 1.3866620063781738 ], [ 3.429344892501831, 1.288977026939392, 5.225572109222412 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_1_237_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1001373784821225301872062

10013737848212253018720621895523104251205311671865383461120191121417603877770883888659711319496050717791641075363774726124679013523658401999707775204547960

2025-04-17T18:48:22

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-1.481649

[ [ 2.2999999771400326e-7, -2.6000000730164174e-7, -1.3999999737279722e-7 ] ]

[ [ -0.03924800083041191, -9.999999974752427e-7, -9.999999974752427e-7 ], [ -9.999999974752427e-7, -0.03924800083041191, -9.999999974752427e-7 ], [ -9.999999974752427e-7, -9.999999974752427e-7, -0.03924800083041191 ] ]

true

null

0

null

CO_8117613353390808272103787

8117613353390808272103787217271725188258606226572530425587192007429742732358555670733982035730973267354618683330009994252555107091954219387022481022037404

7529804100838055860339255614719835347042683364319198243983102339668979841429140590127072765185917604727380190971480444686505159379119211658309723800565265

[ [ -1.7896449565887451, 1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, -1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, 1.7896449565887451, -1.7896449565887451 ] ]

[ [ 1.8379930257797241, -1.6206549406051636, 1.6689989566802979 ] ]

[ true, true, true ]

Mg

A

[ "Mg" ]

[ 1 ]

[ 12 ]

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1001436254157241809835400

10014362541572418098354008160765658812150325710358888542511370398434095844104488767828377616181278449470302842523247422529493186630504170297111407725256127

2025-04-16T18:18:40

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

37.215332

[ [ 23.42983627319336, 0.548480212688446, 7.599999776175537e-7 ], [ 23.42983627319336, 0.548480212688446, -8.000000093488779e-7 ], [ -0.00006659000064246356, -0.6993008255958557, 5.399999736255268e-7 ], [ -0.00006661000224994496, -0.69930100440979, -5.599999894911889e-7 ], [ 0.00006564999785041437, 1.5179929733276367, 8.10000017281709e-7 ], [ 0.00006564000068465248, 1.5179933309555054, -8.10000017281709e-7 ], [ -23.42982292175293, 0.5486422777175903, 7.799999934832158e-7 ], [ -23.42982292175293, 0.5486422181129456, -7.699999855503847e-7 ], [ 23.42983627319336, -0.5484800934791565, 4.700000033608376e-7 ], [ 23.42983627319336, -0.5484801530838013, -4.799999828719592e-7 ], [ 0.00006564999785041437, -1.517993450164795, 5.200000146032835e-7 ], [ 0.00006564000068465248, -1.5179929733276367, -5.200000146032835e-7 ], [ -0.00006659999780822545, 0.6993010640144348, 3.6000000136482413e-7 ], [ -0.00006659999780822545, 0.6993008255958557, -3.4999999343199306e-7 ], [ -23.42982292175293, -0.5486421585083008, 5.200000146032835e-7 ], [ -23.42982292175293, -0.5486422777175903, -4.4999998749517545e-7 ] ]

[ [ 186.48150634765625, 0, 0 ], [ 0, 13.33397102355957, 0 ], [ 0, 0, 7.062185764312744 ] ]

true

null

23.436255

12.272449

null

CO_5072348640435275004946997

5072348640435275004946997113755450034865077428362934790409063906833914280428492240731921247645096346390350833461470291702589803239161026518057046960658155

980200485531419688675310895789151461387922146965270846413110273892330620314457460267844806503979372851726457280693824747154114023008433514055915108407424

[ [ 2.2302310466766357, -5.518392086029053, 0 ], [ 2.2302310466766357, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.5930219888687134, -0.9197390079498291, 3.905564069747925 ], [ 1.5930219888687134, -0.9197390079498291, 9.112982749938965 ], [ 3.186047077178955, 1.8394620418548584, 3.905564069747925 ], [ 3.186047077178955, 1.8394620418548584, 9.112982749938965 ], [ 0.9558129906654358, 1.839468002319336, 3.905564069747925 ], [ 0.9558129906654358, 1.839468002319336, 9.112982749938965 ], [ 2.548837900161743, 4.598658084869385, 3.905564069747925 ], [ 2.548837900161743, 4.598658084869385, 9.112982749938965 ], [ 1.5930219888687134, 0.9197390079498291, 1.3018549680709839 ], [ 1.5930219888687134, 0.9197390079498291, 6.509274005889893 ], [ 0.9558129906654358, -1.839468002319336, 1.3018549680709839 ], [ 0.9558129906654358, -1.839468002319336, 6.509274005889893 ], [ 3.186047077178955, -1.8394620418548584, 1.3018549680709839 ], [ 3.186047077178955, -1.8394620418548584, 6.509274005889893 ], [ 2.548837900161743, -4.598658084869385, 1.3018549680709839 ], [ 2.548837900161743, -4.598658084869385, 6.509274005889893 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_1_2", "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_1_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1002140084619866987529273

10021400846198669875292732696823030158240521744116069604928019876395448892163250959022825563082614960055202390588369791432083279781026854050518654175149049

2025-04-16T18:08:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.100761

[ [ -0.5847717523574829, 1.316381573677063, 1.5924499034881592 ], [ -0.16805647313594818, 0.05142159014940262, 0.06460258364677429 ], [ 0.11026778072118759, -0.3597176969051361, -0.15523624420166016 ], [ 0.04913344979286194, 0.00461605004966259, -0.05093448981642723 ], [ 0.8879268169403076, -0.9909523129463196, 1.6036031246185303 ], [ -0.06033629924058914, 0.08228503912687302, -0.05312918871641159 ], [ -0.02008974924683571, 0.08165088295936584, 0.01346730999648571 ], [ 0.22327210009098053, 0.17560021579265594, -0.14682993292808533 ], [ 0.5593932867050171, 1.319273591041565, -1.2042620182037354 ], [ 0.1735110878944397, 0.5246412754058838, -0.0474587008357048 ], [ 0.16062116622924805, -0.08557549864053726, -0.09047182649374008 ], [ -0.30479195713996887, -0.40439537167549133, 0.1030019000172615 ], [ -0.028114819899201393, 0.06449952721595764, 0.07254339009523392 ], [ -0.041087571531534195, -0.18478995561599731, -0.02197456918656826 ], [ -1.721455693244934, -1.6243761777877808, -2.339399576187134 ], [ 0.05405215173959732, -0.20230227708816528, -1.7888981103897095 ], [ 0.710521936416626, 0.23172388970851898, 2.4488911628723145 ] ]

[ [ 8.518468856811523, 0.24475400149822235, 3.558105945587158 ], [ 0.24475400149822235, 11.344696998596191, 1.0578110218048096 ], [ 3.558105945587158, 1.0578110218048096, 17.46017074584961 ] ]

true

null

3.327882

0.973151

null

CO_1208459513606258602624488

12084595136062586026244881257304109122122650082678676936844705404038706154505061532112860405543737201355484086429679118011148922100957252326554590972007310

3958157422613288671409611049448611954955758795048671227433349952118240714972527713408739862881261108647541256622716249112791862165346863996602147738481834

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.0209369994699955, 1.9552090167999268, 2.5732839107513428 ], [ 0.0814640000462532, 5.514500141143799, 0.003659999929368496 ], [ 3.125878095626831, 1.9481409788131714, 2.6142220497131348 ], [ -1.6198339462280273, 2.838473081588745, 0.04131700098514557 ], [ -1.515252947807312, 4.512834072113037, 2.6645069122314453 ], [ 1.6652560234069824, 2.8555259704589844, 10.22797966003418 ], [ 1.6283149719238281, 4.669434070587158, 2.5780189037323 ], [ 3.1212680339813232, 5.511352062225342, 5.1691179275512695 ], [ -0.051180001348257065, 1.8872959613800049, 7.64572811126709 ], [ -0.05612599849700928, 5.400296211242676, 5.145039081573486 ], [ 3.1926798820495605, 1.8194860219955444, 7.738268852233887 ], [ -1.5369230508804321, 2.824695110321045, 5.127600193023682 ], [ -1.5632319450378418, 4.578629016876221, 7.649794101715088 ], [ 1.6459569931030273, 2.7555649280548096, 5.132370948791504 ], [ 1.5857419967651367, 4.516514778137207, 7.569674015045166 ], [ 0.6656669974327087, 0.28888699412345886, 1.0285329818725586 ], [ 5.858756065368652, 0.08315300196409225, 9.170882225036621 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4934659279629930131804996

4934659279629930131804996470669327526246664416359378763297627399029855911434595853698874265929572774948517972066678065648180563979398286851577468999829222

2025-04-16T16:08:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.104597

[ [ -0.10225169360637665, -0.20361028611660004, -0.008292179554700851 ], [ -0.3023422658443451, -0.09994322061538696, 0.013353030197322369 ], [ 0.042892299592494965, 0.0816340371966362, -0.042277079075574875 ], [ -0.019218379631638527, 0.14468538761138916, -0.019583649933338165 ], [ -0.01947656087577343, -0.41728654503822327, 0.0014557699905708432 ], [ -0.020728329196572304, -0.6032091975212097, -0.004534990061074495 ], [ 0.11837553977966309, -0.11172383278608322, 0.024767519906163216 ], [ 0.34228023886680603, -0.03399962931871414, -0.0612972192466259 ], [ -0.047662969678640366, 0.13377876579761505, -0.0024300599470734596 ], [ -0.14241783320903778, 0.23745334148406982, 0.014307149685919285 ], [ 0.00829583965241909, 0.48771291971206665, -0.008414380252361298 ], [ -0.06292059272527695, 0.4694160521030426, 0.036104198545217514 ], [ -0.032847970724105835, -0.13435013592243195, 0.12141866981983185 ], [ 0.012196890078485012, -0.1555938720703125, -0.06987310945987701 ], [ 0.03776217997074127, 0.15816843509674072, 0.04401564970612526 ], [ 0.18805140256881714, 0.04685882851481438, -0.03871766850352287 ] ]

[ [ -8.902132987976074, -0.17605499923229218, -0.11647699773311615 ], [ -0.17605499923229218, -10.8047456741333, -0.09875799715518951 ], [ -0.11647699773311615, -0.09875799715518951, -8.110505104064941 ] ]

true

null

0.603582

0.277128

null

CO_4072905036241575494630735

4072905036241575494630735429657575782456041838892148206565276707511004265679916309068664317184481076897281234991061279156959616830613360677663210237576485

1738197747267550162834832681213626207463592153391726486262651375034324809564743087880780959804139708068361615873099736701809935514651263294118540950550315

[ [ 3.1860439777374268, -7.173910140991211, 0 ], [ 3.1860439777374268, 7.173910140991211, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.5893269777297974, -0.896694004535675, 3.882982015609741 ], [ 1.625525951385498, -0.9450700283050537, 9.111674308776855 ], [ 3.145219087600708, 1.891111969947815, 3.9264230728149414 ], [ 3.1785030364990234, 1.8701529502868652, 9.128274917602539 ], [ 3.197662115097046, -3.7099499702453613, 3.8929660320281982 ], [ 3.215933084487915, -3.65743088722229, 9.093968391418457 ], [ 4.795374870300293, -0.9060580134391785, 3.9074931144714355 ], [ 4.739887237548828, -0.9480289816856384, 9.12809944152832 ], [ 1.554800033569336, 0.9141690135002136, 1.294234037399292 ], [ 1.5602699518203735, 0.8413810133934021, 6.512448787689209 ], [ 3.1762049198150635, 3.673348903656006, 1.3184750080108643 ], [ 3.2206790447235107, 3.7133710384368896, 6.5035929679870605 ], [ 3.20448899269104, -1.8709670305252075, 1.2767109870910645 ], [ 3.2069480419158936, -1.856132984161377, 6.505187034606934 ], [ 4.811648845672607, 0.9031820297241211, 1.2917779684066772 ], [ 4.75425910949707, 0.9836140275001526, 6.544395923614502 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_2_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_4931780779805284563143436

4931780779805284563143436491506611250430481136570910879415901596501978785199444766738853152275034769896157467449067332282309801293132295869669722676601497

2025-04-16T17:04:26

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-42.343262

[ [ 0.7390948534011841, -0.16978226602077484, 0.29060494899749756 ], [ -0.20719462633132935, 0.5015756487846375, -0.09140288829803467 ], [ 1.1371015310287476, -0.5058216452598572, -0.10466133803129196 ], [ 0.4705197215080261, -0.19171807169914246, -0.25856834650039673 ], [ 0.3785150945186615, 0.37615135312080383, 0.4274293780326843 ], [ 0.2913827896118164, -0.21794025599956512, 0.09076543152332306 ], [ 0.6205965280532837, -0.04698608070611954, -0.3108034133911133 ], [ 0.9686906933784485, 0.3346618711948395, -0.14690551161766052 ], [ 0.8457430601119995, 0.2790909707546234, -0.15483884513378143 ], [ 0.5616435408592224, 1.1641042232513428, -0.29414376616477966 ], [ 0.6568614840507507, 0.24824295938014984, -0.16057319939136505 ], [ 0.06092086061835289, -0.18452799320220947, 0.11890613287687302 ], [ 0.47532346844673157, 0.1886245459318161, 0.21010534465312958 ], [ 0.4796191155910492, 0.24787816405296326, 0.1148400530219078 ], [ 0.6215252876281738, 0.1469324827194214, 0.17109593749046326 ], [ 0.677902340888977, -0.6407169103622437, -0.5740955471992493 ], [ -0.7900376915931702, 0.2086178958415985, 0.8451353311538696 ], [ -1.018863558769226, 0.16355088353157043, -0.4804685711860657 ], [ -0.5485867857933044, 0.3800274431705475, 0.0332350917160511 ], [ -0.646970272064209, 0.7754858732223511, -0.7415928840637207 ], [ 0.1512151062488556, 0.12241733819246292, -0.2531377971172333 ], [ -0.053734079003334045, -0.3665815591812134, 0.019620129838585854 ], [ -0.5330862998962402, 0.09548401087522507, 0.19451658427715302 ], [ -0.1527264416217804, -0.494029700756073, 0.5601790547370911 ], [ -0.4012974202632904, -0.5949927568435669, 0.4512712359428406 ], [ -0.7055743336677551, -0.5118927955627441, 0.5671807527542114 ], [ -0.7465033531188965, -0.3283812999725342, -0.24425585567951202 ], [ -0.9534381031990051, -0.08549746125936508, 0.18710976839065552 ], [ -0.737579882144928, -0.26665443181991577, -0.31589454412460327 ], [ -0.5203027725219727, -0.3489663302898407, -0.22298939526081085 ], [ -0.7350974082946777, 0.01119329035282135, -0.0546443909406662 ], [ -0.38567349314689636, -0.28953468799591064, 0.12700477242469788 ] ]

[ [ 21.838523864746094, 7.053028106689453, -1.3281179666519165 ], [ 7.053028106689453, 14.584467887878418, -0.1577730029821396 ], [ -1.3281179666519165, -0.1577730029821396, 15.926398277282715 ] ]

true

null

1.325557

0.772941

null

CO_1293399607327666927717313

12933996073276669277173135718586757951803750931330489348290356096682762642550100665800807541677201195856208893573320202609099283763379703451304913346218621

63476252128612956991129409236879298928442853501716337852848792773211218270707350625715382901226185613163318863937219802287797698170654100379250454924742

[ [ 9.011199951171875, 2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.328942060470581, 9.126270294189453, 8.946127891540527 ], [ 2.433274030685425, 8.930295944213867, 4.495800971984863 ], [ 2.1594409942626953, 4.69901180267334, 0.11399900168180466 ], [ 2.2728350162506104, 4.618443012237549, 4.575063228607178 ], [ 6.476039886474609, 8.837668418884277, 8.989763259887695 ], [ 6.502947807312012, 9.056988716125488, 4.4176177978515625 ], [ 6.348517894744873, 4.431877136230469, 0.0033839999232441187 ], [ 6.314805030822754, 4.312786102294922, 4.598752021789551 ], [ 2.1649129390716553, 2.2341690063476562, 2.208059072494507 ], [ 2.172861099243164, 1.9351340532302856, 6.766364097595215 ], [ 2.272787094116211, 6.685165882110596, 2.3342878818511963 ], [ 2.454202890396118, 6.864613056182861, 6.752324104309082 ], [ 6.480095863342285, 2.011931896209717, 2.1549370288848877 ], [ 6.4481401443481445, 2.097970962524414, 6.755504131317139 ], [ 6.413125991821289, 6.527769088745117, 2.2267940044403076 ], [ 6.343976974487305, 6.961541175842285, 6.899593830108643 ], [ 0.4095570147037506, 9.041817665100098, 1.9100379943847656 ], [ 0.3838160037994385, 8.874873161315918, 6.926130771636963 ], [ 0.27796700596809387, 4.568150997161865, 2.3056321144104004 ], [ 0.5132849812507629, 4.37877893447876, 6.876317024230957 ], [ 4.316760063171387, 8.946022033691406, 2.2763590812683105 ], [ 4.4198479652404785, 9.143190383911133, 6.760791778564453 ], [ 4.476931095123291, 4.347731113433838, 2.2457408905029297 ], [ 4.3631439208984375, 4.643617153167725, 6.666353225708008 ], [ 0.18912500143051147, 2.5662620067596436, 8.914410591125488 ], [ 0.3419789969921112, 2.4302499294281006, 4.315235137939453 ], [ 0.427947998046875, 6.895806789398193, 0.06232199817895889 ], [ 0.45157700777053833, 6.934772968292236, 4.4976019859313965 ], [ 4.513062000274658, 2.2814979553222656, 0.05558700114488602 ], [ 4.397793769836426, 2.2865960597991943, 4.563090801239014 ], [ 4.4832000732421875, 6.723306179046631, 0.09060899913311005 ], [ 4.581501007080078, 6.829695224761963, 4.463409900665283 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_6_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_4931694442809984427520756

4931694442809984427520756673422686348072882335423373405543839377935837484634837753402599135639732941702406812820149781505832442230444543453876620063646983

2025-04-16T16:03:51

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.014623

[ [ -0.5889542698860168, 0.45381516218185425, 1.0364493131637573 ], [ -0.7251168489456177, 0.7114044427871704, -0.4410979747772217 ], [ 1.4692704677581787, -2.041456699371338, -0.8014929294586182 ], [ -0.37381434440612793, -1.0616381168365479, 0.18395087122917175 ], [ -0.9784898161888123, 0.49035900831222534, 0.7784610986709595 ], [ 0.9784883260726929, -1.070427417755127, -0.45970338582992554 ], [ -0.10110562294721603, -0.5394715666770935, -0.4453440010547638 ], [ 0.871837317943573, 0.29058220982551575, 0.02808837965130806 ], [ 0.8618179559707642, -0.02639703080058098, -0.969409704208374 ], [ 0.6810867190361023, 2.271925687789917, -0.7151415348052979 ], [ 0.07313085347414017, 0.9351165294647217, 0.06728246062994003 ], [ -1.571635365486145, -0.49655622243881226, 0.47277575731277466 ], [ -1.3466671705245972, 0.11812590807676315, -0.32926496863365173 ], [ -1.185653567314148, -0.1815311461687088, 0.15576596558094025 ], [ 0.22277365624904633, 1.0182688236236572, 1.179085373878479 ], [ 1.7130239009857178, -0.8721060156822205, 0.2595750093460083 ] ]

[ [ 50.00298309326172, 1.3882149457931519, 0.5481370091438293 ], [ 1.3882149457931519, 46.14582061767578, 0.5664160251617432 ], [ 0.5481370091438293, 0.5664160251617432, 44.99148941040039 ] ]

true

null

2.639828

1.44988

null

CO_5883632242570194246334806

5883632242570194246334806948566634933314217293546902480159913816983214276014806715363924313892977631000959794869016277151170757778180845122768181775661054

620537108851870314717486292241462243588715136460777727591188650641607749922687514860571829786568055458973995772894593788791694669924605552930188249440748

[ [ 5.011005878448486, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.6102179884910583, 7.13147497177124, 6.570699214935303 ], [ 0.43511098623275757, 0.8770639896392822, 4.098893165588379 ], [ 0.3345000147819519, 4.708927154541016, 0.4090699851512909 ], [ 0.43046998977661133, 3.7675459384918213, 3.1502599716186523 ], [ 3.125793933868408, 6.08585786819458, 0.45617300271987915 ], [ 2.7718091011047363, 0.14816799759864807, 3.1169779300689697 ], [ 3.170583963394165, 3.542117118835449, 6.740641117095947 ], [ 2.885915994644165, 2.604227066040039, 4.157844066619873 ], [ 1.709267020225525, 1.9086960554122925, 1.518496036529541 ], [ 2.9709699153900146, 0.5797770023345947, 5.892689228057861 ], [ 2.932698965072632, 4.259045124053955, 2.2182440757751465 ], [ 1.8239940404891968, 5.343563079833984, 4.817708969116211 ], [ 4.350625038146973, 1.6768419742584229, 1.3703789710998535 ], [ 0.8220729827880859, 2.746351957321167, 5.88718318939209 ], [ 0.39751100540161133, 6.300373077392578, 2.1268279552459717 ], [ 4.157934188842773, 5.588604927062988, 4.736559867858887 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_1_950_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_4920896733501967704647365

492089673350196770464736514166282832687020913125936748448697936182507187625429105815402333234305461635964050429684415415944107845418190295918098788094494

2025-04-16T20:18:47

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.28755

[ [ -0.0016308999620378017, 1.7212039232254028, 0.5321434140205383 ], [ -0.02271747961640358, 1.7746002674102783, 0.5324947237968445 ], [ 0.028086550533771515, 0.007846459746360779, -0.03085630014538765 ], [ 0.0014479500241577625, 0.0179117601364851, 0.012180609628558159 ], [ 0.0012163600185886025, 1.7447762489318848, 0.5332247018814087 ], [ -0.05530305951833725, 1.8021937608718872, 0.5349999666213989 ], [ -0.012243510223925114, 0.0069108400493860245, -0.003647079924121499 ], [ 0.02802911028265953, 0.024652259424328804, -0.002988409949466586 ], [ 0.012108339928090572, -0.017445720732212067, -0.007676240056753159 ], [ 0.01085434015840292, 0.02110837958753109, 0.008618230000138283 ], [ -0.007128910161554813, -1.735835313796997, -0.5250990986824036 ], [ 0.020072609186172485, -1.780329704284668, -0.5319018363952637 ], [ -0.002720280084758997, -0.009123220108449459, 0.01719369925558567 ], [ -0.005431060213595629, -0.01754165068268776, -0.0022605499252676964 ], [ -0.01604910008609295, -1.7369091510772705, -0.5123183131217957 ], [ 0.02140096016228199, -1.82401442527771, -0.5541094541549683 ] ]

[ [ 10.194531440734863, -0.06228899955749512, -0.018093999475240707 ], [ -0.06228899955749512, 11.697094917297363, 4.261064052581787 ], [ -0.018093999475240707, 4.261064052581787, -1.5610450506210327 ] ]

true

null

1.906443

0.934434

null

CO_2715318515344656701165325

2715318515344656701165325812147716757526357166113860154366447790705468263860589063070088324955011543413339766727853865568134788031772663103778222250116264

11324463291911356140356846035954075129150836088935535083757516322388467912400515880681915652623239145596948183405787924368045499640588161384804639505963579

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 2.147573947906494 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.00005999999848427251, 0.00824199989438057, 7.154883861541748 ], [ 0.007644999772310257, 7.156900882720947, 5.727441787719727 ], [ 7.150266170501709, 3.58902907371521, 7.1628618240356445 ], [ 7.157080173492432, 3.5847060680389404, 3.582412004470825 ], [ 3.581662893295288, 7.157426834106445, 9.304464340209961 ], [ 3.585360050201416, 0.009708999656140804, 3.5763099193573 ], [ 3.5817599296569824, 3.5827200412750244, 7.158938884735107 ], [ 3.5702459812164307, 3.5741379261016846, 3.582427978515625 ], [ 1.782654047012329, 1.7878249883651733, 1.7881029844284058 ], [ 1.7838749885559082, 1.7729560136795044, 5.369554042816162 ], [ 1.7876449823379517, 5.3625922203063965, 1.7921570539474487 ], [ 1.7967369556427002, 5.370722770690918, 5.366878986358643 ], [ 5.372705936431885, 1.7840479612350464, 1.7844010591506958 ], [ 5.373146057128906, 1.7870789766311646, 5.368199825286865 ], [ 5.374798774719238, 5.362067222595215, 1.7866849899291992 ], [ 5.36299991607666, 5.378478050231934, 5.375227928161621 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_8_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_4926705735654519574537456

4926705735654519574537456992999847456861130832345952630702281786284328364043578511571531263233242657378216499765834085197083786659717178725438408966876755

2025-04-16T18:29:46

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.67647

[ [ 0.5603693127632141, -0.2561158239841461, 1.698617935180664 ], [ -0.1429603397846222, -0.005878630094230175, -0.04123269021511078 ], [ 0.45050469040870667, -0.2920105755329132, 1.1300854682922363 ], [ -0.009227120317518711, -0.05058649182319641, 0.04735368862748146 ], [ 0.5136625170707703, 0.1931963413953781, 1.6863372325897217 ], [ -0.059644199907779694, -0.05868088826537132, -0.06316126883029938 ], [ 0.43052488565444946, -0.05451079085469246, 1.3181419372558594 ], [ 0.11078429222106934, -0.003942539915442467, -0.021786680445075035 ], [ 0.07015883922576904, 0.05076441168785095, -0.017958659678697586 ], [ -0.4635453522205353, 0.49265608191490173, -1.4019103050231934 ], [ 0.06876807659864426, 0.05536535009741783, -0.03860019892454147 ], [ -0.43537911772727966, -0.009097659960389137, -1.4614970684051514 ], [ -0.002963830018416047, 0.0892825722694397, 0.07914259284734726 ], [ -0.44742128252983093, 0.051849741488695145, -1.3615224361419678 ], [ -0.09292860329151154, 0.0859728530049324, 0.09845168143510818 ], [ -0.550700843334198, -0.28825807571411133, -1.6504684686660767 ] ]

[ [ -0.8310089707374573, -0.08538699895143509, 4.393223762512207 ], [ -0.08538699895143509, 8.4697847366333, -0.2041269987821579 ], [ 4.393223762512207, -0.2041269987821579, 11.079611778259277 ] ]

true

null

1.806907

0.837475

null

CO_8371199973432611309072038

8371199973432611309072038698119368637523169998747300821351534734576726210985954849539501280692833221664234521163513926630049853962523543956330667009864089

7735193191440429803134458986072936527595380416611196107167067739049314794747262863093575757053478769036596328022720164941164972309872317452426132507471964

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 2.147573947906494, 0, 7.1585798263549805 ] ]

[ [ 0.012353000231087208, 0.022321999073028564, 0.019037999212741852 ], [ 7.191886901855469, 7.138372898101807, 3.5783650875091553 ], [ 7.132659912109375, 3.620404005050659, 0.05434500053524971 ], [ 7.1518659591674805, 3.602936029434204, 3.5941030979156494 ], [ 3.601684093475342, 7.142183780670166, 0.02787500061094761 ], [ 3.6060950756073, 0.03029000014066696, 3.562299966812134 ], [ 3.6015379428863525, 3.594014883041382, 0.0381929986178875 ], [ 3.5396790504455566, 3.5560450553894043, 3.5937180519104004 ], [ 1.7588039636611938, 1.7820359468460083, 1.78206205368042 ], [ 1.75246000289917, 1.718966007232666, 5.334592819213867 ], [ 1.7810970544815063, 5.3536601066589355, 1.803887963294983 ], [ 1.810096025466919, 5.3895440101623535, 5.325884819030762 ], [ 5.385703086853027, 1.7654329538345337, 1.7661739587783813 ], [ 5.376433849334717, 1.7787929773330688, 5.328728199005127 ], [ 5.394486904144287, 5.351463794708252, 1.7803080081939697 ], [ 5.330379962921143, 5.422173976898193, 5.361905097961426 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_10_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_4918139098251114266056289

4918139098251114266056289270267540408307302007655824806030439057584276299133052256798609196585981328847445640637473570497508465749397215406772599783958515

2025-04-16T17:35:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-23.423866

[ [ 0.21111038327217102, -0.2969588339328766, 0.03642445057630539 ], [ -0.47779616713523865, 0.22258135676383972, 0.03502960130572319 ], [ 0.3462693989276886, -0.3938945531845093, -0.05331733077764511 ], [ 0.053430311381816864, -0.24186359345912933, -0.241410493850708 ], [ -0.30091771483421326, 0.3129548132419586, 0.14475375413894653 ], [ -0.27573415637016296, -0.6309537291526794, 0.20946747064590454 ], [ -0.25582391023635864, 0.11689142882823944, 0.06927090883255005 ], [ 0.610533595085144, 0.5052084922790527, -0.11920767277479172 ], [ 0.538257896900177, -0.07208169251680374, -0.052603378891944885 ], [ 0.3051108717918396, 0.9024397730827332, -0.01045829989016056 ], [ 0.1602669358253479, -0.0715201124548912, -0.07740028947591782 ], [ -0.5797014832496643, -0.27571195363998413, 0.10854045301675797 ], [ -0.1797935962677002, 0.3313632607460022, 0.2773309648036957 ], [ 0.14444291591644287, 0.048196401447057724, -0.18316197395324707 ], [ -0.44628873467445374, 0.08493924885988235, 0.07666818052530289 ], [ 0.14661653339862823, -0.5415890216827393, -0.21991966664791107 ] ]

[ [ 1.0131759643554688, 0.3266800045967102, -0.3712489902973175 ], [ 0.3266800045967102, 1.9879560470581055, 0.025391999632120132 ], [ -0.3712489902973175, 0.025391999632120132, 1.7178159952163696 ] ]

true

null

0.95268

0.509162

null

CO_4651854008973411577051603

465185400897341157705160365260944167287586739822151923760832655147701148797613882763015809349024987742132417931375826715119133266234201368615560094539852

10982233790263209199798447427607229359757988929325243072597124648912002331001877498673283951249199981245447307306967263740931666342745099143910504141838230

[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 3.124450922012329, 0, 10.414837837219238 ] ]

[ [ 4.784004211425781, 4.683444023132324, 3.830157995223999 ], [ 8.08359432220459, -0.9909420013427734, 9.108953475952148 ], [ 3.0539588928222656, 1.9941120147705078, 3.9751999378204346 ], [ 6.3471221923828125, -3.593406915664673, 9.160771369934082 ], [ 6.406352996826172, 1.7783830165863037, 3.86572003364563 ], [ 6.4674601554870605, 1.9433989524841309, 9.052925109863281 ], [ 4.815615177154541, -0.8611080050468445, 3.9128708839416504 ], [ 4.637609004974365, -0.9977719783782959, 9.162713050842285 ], [ 1.4870280027389526, 0.8888009786605835, 1.2753469944000244 ], [ 7.8736371994018555, 0.6564210057258606, 6.519599914550781 ], [ 3.1564669609069824, 3.619110107421875, 1.3569190502166748 ], [ 6.4807329177856445, -1.7657630443572998, 6.491471767425537 ], [ 3.246696949005127, -1.9264559745788574, 1.2190459966659546 ], [ 3.258802890777588, -1.8806209564208984, 6.493745803833008 ], [ 4.869614124298096, 0.8541240096092224, 1.2687050104141235 ], [ 4.682429790496826, 1.1166690587997437, 6.624557018280029 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_10_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4922686932361463878419057

4922686932361463878419057249058667264455096502161190040287379662096179758739747974342561344905581301671880248079717130920052132523206774444144289006819641

2025-04-16T21:21:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-18.452599

[ [ 0.07876425236463547, -0.1151215210556984, -0.5664295554161072 ], [ -0.6231054067611694, -5.900518894195557, -0.0570833794772625 ], [ 0.19952067732810974, -0.11751264333724976, -0.09487064182758331 ], [ 0.1268330067396164, -0.08431337028741837, -0.08536321669816971 ], [ -0.020608719438314438, 0.16710469126701355, 0.10417675971984863 ], [ -6.06121826171875, 2.3457443714141846, -0.10588228702545166 ], [ -0.03507306054234505, 0.10971786081790924, -0.036578480154275894 ], [ 6.143869876861572, 3.173828601837158, 0.5152069330215454 ], [ 0.16984613239765167, -0.07997491210699081, 0.006276119966059923 ], [ 0.2920585572719574, 0.6708192229270935, -0.2433045655488968 ], [ 0.0036871100310236216, 0.1358131766319275, 0.06338047981262207 ], [ -0.26540887355804443, -0.009257899597287178, 0.03391313925385475 ], [ -0.06031828001141548, 0.10923951119184494, 0.19138768315315247 ], [ -0.027206629514694214, -0.03667081147432327, -0.052689328789711 ], [ -0.08367176353931427, 0.020331239327788353, 0.3051270544528961 ], [ -0.03763493895530701, -0.49533015489578247, -0.23159757256507874 ], [ 0.19968253374099731, 0.10609499365091324, 0.25433874130249023 ] ]

[ [ 24.027992248535156, 1.661715030670166, 0.3251259922981262 ], [ 1.661715030670166, 19.866886138916016, -0.5621489882469177 ], [ 0.3251259922981262, -0.5621489882469177, 7.021976947784424 ] ]

true

null

6.93439

1.386786

null

CO_4000563997141178219227852

4000563997141178219227852246034071756363604839436132871390130856840400743409544627092854077779398369563582365915251849398115975242934106031084653793368494

5476512885701800072523136401524211399773035577613816794868610749409222329302570914925357084872625760412803703307893788072398669352963739140457217681254197

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 0.001398000051267445, 0.06124800071120262, 10.053852081298828 ], [ 0.08218400180339813, 2.409574031829834, 2.6024041175842285 ], [ 3.121256113052368, 0.11557800322771072, 0.060899000614881516 ], [ 3.2077949047088623, 1.9203569889068604, 2.607309103012085 ], [ -1.5765490531921387, 2.7468109130859375, 10.255228042602539 ], [ -1.016726016998291, 4.408230781555176, 2.5633270740509033 ], [ 1.6321229934692383, 2.834254026412964, 0.012947999872267246 ], [ 1.0331679582595825, 4.312184810638428, 2.656557083129883 ], [ 3.135435104370117, 5.532536029815674, 5.199315071105957 ], [ -0.04349299892783165, 1.6940410137176514, 7.700401782989502 ], [ -0.026246000081300735, 5.525524139404297, 5.182118892669678 ], [ 3.271946907043457, 1.9159380197525024, 7.693611145019531 ], [ -1.5596120357513428, 2.7232179641723633, 5.081764221191406 ], [ -1.558784008026123, 4.603700160980225, 7.695265769958496 ], [ 1.6680699586868286, 2.7345199584960938, 5.138041973114014 ], [ 1.5322129726409912, 4.748898983001709, 7.782711982727051 ], [ 3.142819881439209, 5.448878765106201, 2.3542449474334717 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interTdB_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1005755012491142250734059

10057550124911422507340597962779085369565667034742292085757073078224135088058828303122401607197527414666035188176611251727427475625286864132281514091242545

2025-04-16T20:07:31

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.320772

[ [ -0.27828413248062134, -0.06368891894817352, 0.037864550948143005 ], [ -0.3064359724521637, -0.0035688099451363087, -0.015043689869344234 ], [ -0.20914174616336823, -0.029081089422106743, -0.046917568892240524 ], [ -0.2323399931192398, -0.029644720256328583, 0.023104779422283173 ], [ -0.03260105103254318, 0.04767914116382599, 0.08722546696662903 ], [ -0.023727569729089737, -0.04131358116865158, -0.0325763002038002 ], [ -0.0392344705760479, -0.06524758785963058, -0.018858829513192177 ], [ 0.08327887952327728, -0.0047507500275969505, -0.0057984101586043835 ], [ 0.03231766074895859, 0.02725335955619812, -0.026065370067954063 ], [ 0.030262650921940804, 0.15396060049533844, 0.026989920064806938 ], [ 0.03235962986946106, 0.037968959659338, -0.03354308009147644 ], [ -0.03948836028575897, -0.028864329680800438, 0.015687769278883934 ], [ 0.24092620611190796, 0.0453001894056797, 0.0037038701120764017 ], [ 0.2378719002008438, 0.030013129115104675, 0.01350083015859127 ], [ 0.2241935133934021, -0.0032975398935377598, 0.0362020805478096 ], [ 0.2800484299659729, -0.07271876931190491, -0.06547436863183975 ] ]

[ [ -4.9676690101623535, 0.11061500012874603, 0.015565999783575535 ], [ 0.11061500012874603, -6.505475997924805, 0.008837999776005745 ], [ 0.015565999783575535, 0.008837999776005745, -6.513463020324707 ] ]

true

null

0.306826

0.168769

null

CO_5586737908064586221074494

5586737908064586221074494421895093468406503625833565012607343931718328460717800072747146833538272815828131274529525356006806793116307684154603070605301105

9470282013957056037252071086426513362144225467004426491255394707983500748019729158156252143444310572831425038587562850025892357294398003059326328460002202

[ [ 9.306154251098633, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 9.303876876831055, 0.015964999794960022, 7.145083904266357 ], [ 0.020261000841856003, 7.145109176635742, 3.5784189701080322 ], [ 9.279069900512695, 3.6081039905548096, 0.012649999931454659 ], [ 9.299322128295898, 3.5952229499816895, 3.5886359214782715 ], [ 3.586287021636963, 7.146781921386719, 7.151165008544922 ], [ 3.597321033477783, 0.020383000373840332, 3.5677759647369385 ], [ 3.586555004119873, 3.5892279148101807, 0.0010209999745711684 ], [ 3.5525128841400146, 3.5637869834899902, 3.5886220932006836 ], [ 1.7688889503479004, 1.7844200134277344, 1.7849990129470825 ], [ 1.7725169658660889, 1.7403850555419922, 5.370850086212158 ], [ 1.7837599515914917, 5.358579158782959, 1.7996209859848022 ], [ 1.8107010126113892, 5.382660865783691, 5.365406036376953 ], [ 5.382552146911621, 1.7732080221176147, 1.7740329504013062 ], [ 5.383856773376465, 1.7822049856185913, 5.366779804229736 ], [ 5.388753890991211, 5.356921195983887, 1.7834659814834595 ], [ 5.353707790374756, 5.405681133270264, 5.390111923217773 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_0_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1004312774558237591452656

10043127745582375914526567685055434847718337381430650980559292052692792001605201005516783040204893805105527356996997155946789195453985095824515401391653283

2025-04-16T20:47:45

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.398005

[ [ 0.881007194519043, 1.6298487186431885, 1.7776895761489868 ], [ -0.5789263844490051, 0.10050418972969055, -0.0408940389752388 ], [ 0.27996569871902466, -0.3239831030368805, -0.09900026768445969 ], [ -0.1676625907421112, 0.13626694679260254, -0.19853442907333374 ], [ -0.19912508130073547, 0.21919764578342438, 0.1480179727077484 ], [ -0.25270599126815796, 0.0344906784594059, 0.055487051606178284 ], [ -1.0144100189208984, -1.4023329019546509, 1.6184433698654175 ], [ 0.21391743421554565, 0.1853667050600052, -0.11998703330755234 ], [ 0.8004270195960999, 1.639912724494934, -1.5035752058029175 ], [ -0.07787861675024033, 0.4780457317829132, -0.051184769719839096 ], [ 0.12626318633556366, -0.10661344975233078, -0.11345957219600677 ], [ -0.2738405466079712, -0.20054087042808533, -0.016415400430560112 ], [ -0.10822419822216034, 0.06967263668775558, -0.01717882975935936 ], [ 0.052673131227493286, -0.41777899861335754, -0.005956499837338924 ], [ -1.2800705432891846, -1.5130345821380615, -1.7440000772476196 ], [ 0.6270943880081177, -0.339063435792923, -1.8149415254592896 ], [ 0.9715620875358582, -0.19000281393527985, 2.125492811203003 ] ]

[ [ 6.7136969566345215, 7.512874126434326, 0.5401740074157715 ], [ 7.512874126434326, 15.134905815124512, 0.6150069832801819 ], [ 0.5401740074157715, 0.6150069832801819, 19.718034744262695 ] ]

true

null

2.63996

1.060944

null

CO_5817930199946278443297443

581793019994627844329744307936109880951611119442807645125532821202301931466827875514184901361387649325282360510823618970922214887693892827107051398702126

3226546820279280923477054883961685557938566593420945756379513633774433569031354855871267759595101378127115092658598564517743566415392864569258472873164291

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 0.04545300081372261, 1.9794620275497437, 2.617392063140869 ], [ -0.11241599917411804, 5.505255222320557, 0.0030900000128895044 ], [ 3.1444408893585205, 1.9300659894943237, 2.606642961502075 ], [ -1.6369190216064453, 2.8766860961914062, 0.028144000098109245 ], [ -1.5942720174789429, 4.609399795532227, 2.5473859310150146 ], [ 1.6447089910507202, 2.83978009223938, 10.236297607421875 ], [ 1.5341570377349854, 4.519463062286377, 2.7796308994293213 ], [ 3.1341090202331543, 5.520425796508789, 5.161661148071289 ], [ -0.01696700043976307, 1.918792963027954, 7.6120710372924805 ], [ -0.051747001707553864, 5.426991939544678, 5.14224910736084 ], [ 3.195570945739746, 1.8196020126342773, 7.730978965759277 ], [ -1.5502970218658447, 2.81518292427063, 5.127301216125488 ], [ -1.5795949697494507, 4.59012508392334, 7.665157794952393 ], [ 1.6408419609069824, 2.7504711151123047, 5.133571147918701 ], [ 1.548442006111145, 4.438693046569824, 7.4605488777160645 ], [ 5.623016834259033, 0.373555988073349, 1.2005259990692139 ], [ 5.700071811676025, 0.20653900504112244, 9.027349472045898 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbPP_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1004644815733048846180441

10046448157330488461804416507658069432715431847627303501361996738353592242097171499516139692679927820311938118036211537616314796338956644991980949076115344

2025-04-16T21:43:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.572395

[ [ 0.26816681027412415, -0.02134554088115692, 0.0773363783955574 ], [ 0.06017259135842323, 0.11560770124197006, -0.03563946112990379 ], [ 0.38559097051620483, -0.10643863677978516, -0.03928826004266739 ], [ 0.24731867015361786, -0.04059324041008949, -0.04555562883615494 ], [ -0.7074650526046753, -0.2223108410835266, 0.06510546803474426 ], [ -0.7919011116027832, -0.34418225288391113, 0.0009399799746461213 ], [ -0.8201391696929932, -0.3655146062374115, -0.05230294167995453 ], [ -0.4818130433559418, -0.19848449528217316, 0.009080749936401844 ], [ 0.3198353052139282, 0.0905674621462822, -0.023127049207687378 ], [ 0.29364871978759766, 0.28135207295417786, -0.02531702071428299 ], [ 0.27499669790267944, 0.067354217171669, -0.04573671147227287 ], [ 0.14132310450077057, -0.0171600803732872, 0.02677804045379162 ], [ -0.731295108795166, -0.2607482373714447, 0.06250529736280441 ], [ -0.7911762595176697, -0.24001199007034302, 0.017891349270939827 ], [ -0.8451340198516846, -0.2912958264350891, 0.042275529354810715 ], [ -0.57199627161026, -0.33309757709503174, -0.10848046839237213 ], [ 0.6905444264411926, 0.33944186568260193, 0.13653802871704102 ], [ 0.686446487903595, 0.35826170444488525, -0.1004309207201004 ], [ 0.851534366607666, 0.42345917224884033, 0.010700849816203117 ], [ 0.571506917476654, 0.3828684091567993, -0.11669045686721802 ], [ -0.09561654180288315, 0.007841840386390686, -0.0497564896941185 ], [ -0.13595281541347504, -0.09218315780162811, 0.012736350297927856 ], [ -0.2591302990913391, 0.015732649713754654, 0.024873100221157074 ], [ -0.19205951690673828, -0.1506650745868683, 0.13011939823627472 ], [ 0.8664019703865051, 0.2255977839231491, 0.04896622151136398 ], [ 0.5430538058280945, 0.12346818298101425, 0.08259952068328857 ], [ 0.6225705146789551, 0.21501308679580688, -0.04248709976673126 ], [ 0.6657019257545471, 0.2651911973953247, 0.05011063814163208 ], [ -0.29276126623153687, -0.047274619340896606, -0.0657462328672409 ], [ -0.24575522541999817, -0.09167098253965378, -0.05256212130188942 ], [ -0.30311119556427, -0.01529650017619133, 0.00015543999325018376 ], [ -0.22352749109268188, -0.07348276674747467, 0.004407220054417849 ] ]

[ [ 31.57603645324707, 8.887742042541504, -0.2250789999961853 ], [ 8.887742042541504, 3.3938710689544678, -0.02917799912393093 ], [ -0.2250789999961853, -0.02917799912393093, 1.490486979484558 ] ]

true

null

0.951075

0.512921

null

CO_5708050063269728100218485

5708050063269728100218485452843616386961554182952983264510002035542440199666891532752326878048121927376596089452131550536954115828426688711846867791037178

6297321173851291200378079369255435784106977686299592566810927670614465239046508715677065205472953690876130233512827930515633440218098743608471275225364047

[ [ 9.011199951171875, 2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2671499252319336, 9.039430618286133, 8.992280960083008 ], [ 2.3002469539642334, 8.990131378173828, 4.504679203033447 ], [ 2.2259609699249268, 4.55364990234375, 0.024406999349594116 ], [ 2.257925033569336, 4.532905101776123, 4.523403167724609 ], [ 6.610371112823486, 8.946836471557617, 9.001734733581543 ], [ 6.620633125305176, 9.001578330993652, 4.4862961769104 ], [ 6.590198993682861, 4.471991062164307, 0.003019999945536256 ], [ 6.566249847412109, 4.437244892120361, 4.5274529457092285 ], [ 2.2302470207214355, 2.246675968170166, 2.245587110519409 ], [ 2.2362070083618164, 2.1726090908050537, 6.7638750076293945 ], [ 2.256166934967041, 6.741419792175293, 2.271897077560425 ], [ 2.3011770248413086, 6.7834038734436035, 6.755466938018799 ], [ 6.612278938293457, 2.1774840354919434, 2.2296040058135986 ], [ 6.608264923095703, 2.1955630779266357, 6.756862163543701 ], [ 6.6059980392456055, 6.68764591217041, 2.2453529834747314 ], [ 6.575645923614502, 6.785340785980225, 6.795708179473877 ], [ 0.17715799808502197, 9.03631591796875, 2.171847105026245 ], [ 0.17214100062847137, 9.002506256103516, 6.798327922821045 ], [ 0.13763199746608734, 4.533484935760498, 2.264096975326538 ], [ 0.2036920040845871, 4.4932541847229, 6.7925519943237305 ], [ 4.457276821136475, 8.994636535644531, 2.2610690593719482 ], [ 4.480147838592529, 9.041915893554688, 6.758060932159424 ], [ 4.499508857727051, 4.469064235687256, 2.2500929832458496 ], [ 4.47123908996582, 4.539717197418213, 6.731771945953369 ], [ 0.11924699693918228, 2.346216917037964, 8.986210823059082 ], [ 0.16735799610614777, 2.3200109004974365, 4.458014965057373 ], [ 0.18351000547409058, 6.814840793609619, 0.015886999666690826 ], [ 0.1863040030002594, 6.818549156188965, 4.501966953277588 ], [ 4.508766174316406, 2.260409116744995, 0.01548600010573864 ], [ 4.483060836791992, 2.263356924057007, 4.519893169403076 ], [ 4.503267765045166, 6.750275135040283, 0.018838999792933464 ], [ 4.519371032714844, 6.775537014007568, 4.4962568283081055 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_6_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_1004851566795814065732205

10048515667958140657322052480303193674512008808251194722841461189321572513804073589142389896093652514362213076373888159135548617263517669767856581647643145

2025-04-16T18:07:53

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-40.198414

[ [ 0.10299772024154663, -0.11487264931201935, 0.14041976630687714 ], [ -0.17973050475120544, 0.07935792207717896, -0.051603950560092926 ], [ 0.2880895137786865, -0.2567293047904968, -0.04938812181353569 ], [ 0.09846849739551544, -0.1322985589504242, -0.07682511955499649 ], [ -3.334751605987549, 0.7845120429992676, 0.14046499133110046 ], [ -2.470278739929199, 0.5718860626220703, 0.05061110109090805 ], [ -2.208071708679199, 0.5467620491981506, -0.09084925055503845 ], [ -1.6775106191635132, 0.533501923084259, 0.008084019646048546 ], [ 0.18336038291454315, 0.05458446964621544, -0.04702404886484146 ], [ 0.13658638298511505, 0.332085520029068, -0.025010399520397186 ], [ 0.11571229994297028, 0.031143400818109512, -0.05788198858499527 ], [ -0.0587967187166214, -0.05707753822207451, 0.0415918305516243 ], [ -3.0402681827545166, 0.822628378868103, -0.049751490354537964 ], [ -2.001884698867798, 0.634593665599823, 0.02377725951373577 ], [ -2.5305991172790527, 0.6990164518356323, 0.21038906276226044 ], [ -1.6611714363098145, 0.4736120402812958, -0.18015018105506897 ], [ 2.4724667072296143, -0.5424889326095581, 0.07054754346609116 ], [ 1.6423358917236328, -0.5015458464622498, -0.13851921260356903 ], [ 3.049708127975464, -0.6449958682060242, 0.05891916900873184 ], [ 1.8864421844482422, -0.36189261078834534, -0.11921632289886475 ], [ 0.10961966216564178, 0.08574104309082031, -0.07445231825113297 ], [ 0.08550044149160385, -0.03986601158976555, 0.02531084045767784 ], [ -0.10666283220052719, 0.11073467135429382, 0.013487599790096283 ], [ -0.016146669164299965, -0.1706993728876114, 0.2086348980665207 ], [ 3.354804754257202, -0.8516796827316284, 0.05239962041378021 ], [ 2.3458292484283447, -0.8658413887023926, 0.10691972076892853 ], [ 2.1266558170318604, -0.7223140001296997, -0.035106368362903595 ], [ 1.7282235622406006, -0.46415460109710693, 0.004194329958409071 ], [ -0.1493171602487564, 0.03243548050522804, -0.09688983857631683 ], [ -0.09699705988168716, -0.0666518285870552, -0.0561833493411541 ], [ -0.1567789763212204, 0.028965039178729057, 0.023170769214630127 ], [ -0.03783449903130531, -0.02845942974090576, -0.030061829835176468 ] ]

[ [ 51.332576751708984, -13.308250427246094, -0.4220759868621826 ], [ -13.308250427246094, -0.10024700313806534, -0.0339989997446537 ], [ -0.4220759868621826, -0.0339989997446537, -2.780406951904297 ] ]

true

null

3.461621

1.309154

null

CO_1152595191803468306376921

11525951918034683063769214355658075674705341205143346288491882813314354569714365688630071074932329973446343931503548161803022598098939509354848699048619207

6068525131354785234244464644611596162343900516559426805434813909386357620859565568729618826115914570964035887578313905135913931425939147264743738984610294

[ [ 9.011199951171875, -2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2606968879699707, 0.04169299826025963, 8.980372428894043 ], [ 2.317491054534912, -0.033277999609708786, 4.506628036499023 ], [ 2.197499990463257, 4.579432964324951, 0.03581099957227707 ], [ 2.2488009929656982, 4.546932220458984, 4.532527923583984 ], [ 6.734475135803223, -0.017834000289440155, 8.995671272277832 ], [ 6.766605854034424, 0.0642080008983612, 4.479911804199219 ], [ 6.740357875823975, 4.5430378913879395, 0.005752999801188707 ], [ 6.654952049255371, 4.477313041687012, 4.533042907714844 ], [ 2.207179069519043, 2.240401029586792, 2.244297981262207 ], [ 2.21641206741333, 2.1280200481414795, 6.766520023345947 ], [ 2.2450339794158936, 6.732698917388916, 2.281688928604126 ], [ 2.313754081726074, 6.794403076171875, 6.752839088439941 ], [ 6.746428966522217, 2.2232589721679688, 2.215965986251831 ], [ 6.754687786102295, 2.2455620765686035, 6.756246089935303 ], [ 6.7646989822387695, 6.739927768707275, 2.241086959838867 ], [ 6.678796768188477, 6.864407062530518, 6.815708160400391 ], [ 0.054026998579502106, 8.967761039733887, 2.1361050605773926 ], [ 0.03846200183033943, 8.92101001739502, 6.817168235778809 ], [ 8.986945152282715, 1.7535029649734497, 2.2677218914031982 ], [ 0.10921899974346161, 4.416555881500244, 6.81157112121582 ], [ 4.441625118255615, -0.02449600026011467, 2.266814947128296 ], [ 4.47477912902832, 0.04556800052523613, 6.756931781768799 ], [ 4.509129047393799, 4.452815055847168, 2.2483060359954834 ], [ 4.467154026031494, 4.560083866119385, 6.714011192321777 ], [ 8.964847564697266, -0.3983440101146698, 8.975590705871582 ], [ 0.06904900074005127, 2.283453941345215, 4.437719821929932 ], [ 0.07210200279951096, 6.766886234283447, 0.023114999756217003 ], [ 0.061854999512434006, 6.7690911293029785, 4.497285842895508 ], [ 4.523392200469971, 2.2637600898742676, 0.02506900019943714 ], [ 4.4857988357543945, 2.2711269855499268, 4.527970790863037 ], [ 4.516602039337158, 6.74687385559082, 0.025225000455975533 ], [ 4.533942222595215, 6.78424596786499, 4.493320941925049 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_7_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1006309644027784313408984

10063096440277843134089841024108125838580076329912213754608010584715964147788013823789552013327514048136491223473141312848093695775285334802403802087954743

2025-04-16T16:41:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.605673

[ [ -0.23696711659431458, -0.25252771377563477, 0.009287100285291672 ], [ -0.4784208834171295, -0.057182010263204575, 0.018792269751429558 ], [ 0.030926339328289032, -0.006491720210760832, -0.06070253998041153 ], [ -0.059404801577329636, 0.10177645832300186, -0.03105008974671364 ], [ -0.0003894400142598897, -0.2989424467086792, 0.015335789881646633 ], [ -0.018495209515094757, -0.6459376215934753, -0.0019015499856323004 ], [ 0.23660540580749512, -0.07211694121360779, 0.035319771617650986 ], [ 0.537787675857544, 0.09701032936573029, -0.11636877059936523 ], [ -0.2138620913028717, 0.10380963236093521, -0.011638030409812927 ], [ -0.22982129454612732, 0.3637058138847351, 0.018969200551509857 ], [ 0.015037829987704754, 0.4244987666606903, -0.020153099671006203 ], [ -0.12998515367507935, 0.3946845531463623, 0.06270197778940201 ], [ -0.05514258146286011, -0.09569007903337479, 0.2229149043560028 ], [ 0.02478267066180706, -0.13547788560390472, -0.12063419073820114 ], [ 0.2055404633283615, 0.18523089587688446, 0.06929109990596771 ], [ 0.37182509899139404, -0.10634385049343109, -0.09016741812229156 ] ]

[ [ -14.064279556274414, -0.0036770000588148832, -0.21710500121116638 ], [ -0.0036770000588148832, -12.010299682617188, -0.20490899682044983 ], [ -0.21710500121116638, -0.20490899682044983, -8.389466285705566 ] ]

true

null

0.646205

0.337587

null

CO_6463936142890362887472856

6463936142890362887472856070778404697107563439741180388705512858958380119750195307645955905592418372527821763649749298426950034053855748473840656477099521

3419244637065058627687618908376423483818450096364256584836220423212320190543941782682473138565868202912402727936929820024594303152675691772474573724298018

[ [ 4.141857147216797, -5.518392086029053, 0 ], [ 4.141857147216797, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.5479960441589355, -0.87984299659729, 3.855118989944458 ], [ 1.621427059173584, -0.9810069799423218, 9.110552787780762 ], [ 3.095318078994751, 1.9677000045776367, 3.949712038040161 ], [ 3.16680908203125, 1.9241729974746704, 9.146170616149902 ], [ 3.2122790813446045, -3.7743771076202393, 3.8777530193328857 ], [ 3.25272798538208, -3.668858051300049, 9.070172309875488 ], [ 4.852317810058594, -0.8941699862480164, 3.911142110824585 ], [ 4.737471103668213, -0.9825599789619446, 9.142843246459961 ], [ 1.471161961555481, 0.9133780002593994, 1.2845029830932617 ], [ 1.483260989189148, 0.7601670026779175, 6.517426013946533 ], [ 3.1644039154052734, 3.6966660022735596, 1.338757038116455 ], [ 3.2591021060943604, 3.7850921154022217, 6.498514175415039 ], [ 3.2256510257720947, -1.9258689880371094, 1.2534019947052002 ], [ 3.2340970039367676, -1.8941800594329834, 6.495519161224365 ], [ 4.88801383972168, 0.8920279741287231, 1.2821160554885864 ], [ 4.764695167541504, 1.0616589784622192, 6.5850019454956055 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_0_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1006467136986303253455046

10064671369863032534550468511099739926715992675757962771872940384089259462037115932944167836657211764495697246512298641997577317520657876515105883284372066

2025-04-16T21:52:07

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-13.187366

[ [ 0.8074020147323608, 0.20719397068023682, 0.14344583451747894 ], [ -0.719896137714386, 0.2787283957004547, -0.5541909337043762 ], [ -0.5967354774475098, -0.1557535082101822, 0.15215808153152466 ], [ -2.1414597034454346, -0.30757543444633484, 1.246565580368042 ], [ -1.0502424240112305, 0.2408190667629242, 0.8320768475532532 ], [ 1.1301437616348267, 0.9227330684661865, 1.2700539827346802 ], [ 1.4387561082839966, -0.07990056276321411, 1.3535656929016113 ], [ 1.6790200471878052, -0.5630046129226685, 0.8868170976638794 ], [ -0.09452661871910095, 0.12992247939109802, -1.782968521118164 ], [ 1.0125277042388916, 0.9062705636024475, -0.15511788427829742 ], [ 1.1755155324935913, 0.6683703660964966, -1.7557780742645264 ], [ -2.2210516929626465, -0.8654144406318665, -0.20244626700878143 ], [ -0.8252542018890381, -0.5086506009101868, -0.053255338221788406 ], [ 0.3314101994037628, 1.2049535512924194, -1.8035446405410767 ], [ 0.9915270209312439, -0.2716965973377228, 0.08004091680049896 ], [ -0.9171470403671265, -1.807004690170288, 0.3425869345664978 ] ]

[ [ 48.37421798706055, -0.36081498861312866, -1.0387450456619263 ], [ -0.36081498861312866, 50.36482238769531, -3.146820068359375 ], [ -1.0387450456619263, -3.146820068359375, 46.44804763793945 ] ]

true

null

2.496874

1.637453

null

CO_7657173600580603529160673

7657173600580603529160673780247294698386385577212618492127041116157801251082918995399248433134907240262639287704084445696558760289333700823067954581948227

3202957703755268943689404314847612145993845161199641950202950311414617684231707181950259917709765057672043055874952422260858497699350764502330429291619588

[ [ 7.1585798263549805, 0, 0 ], [ 0, 5.011005878448486, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 6.363202095031738, 1.9578800201416016, 7.142571926116943 ], [ 0.1221579983830452, 0.8714960217475891, 3.085179090499878 ], [ 0.03665599972009659, 4.452445030212402, 0.6939420104026794 ], [ 0.8712170124053955, 3.420851945877075, 3.3982579708099365 ], [ 3.720005989074707, 0.8723329901695251, 6.470898151397705 ], [ 2.735879898071289, 1.747630000114441, 3.428138017654419 ], [ 4.297762870788574, 3.4636049270629883, 6.884424209594727 ], [ 3.222291946411133, 4.476982116699219, 4.204147815704346 ], [ 1.7165440320968628, 1.7982699871063232, 1.1836309432983398 ], [ 1.0739140510559082, 0.9186859726905823, 5.595365047454834 ], [ 2.5228559970855713, 4.285232067108154, 1.7922910451889038 ], [ 2.019644021987915, 3.4753201007843018, 6.179511070251465 ], [ 4.836520195007324, 1.1170170307159424, 1.8789030313491821 ], [ 5.221102237701416, 1.9000879526138306, 4.771615982055664 ], [ 5.157133102416992, 3.6166999340057373, 2.536297082901001 ], [ 6.193181037902832, 4.576945781707764, 5.182052135467529 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_3_950_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1006582067181132557381720

1006582067181132557381720773607708400806619176052468677556519614184339603660563464948429717944366344249546652375857752535296844823525391399924303088630583

2025-04-16T21:44:51

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.627745

[ [ 0.661967396736145, -0.8495336174964905, 0.18106186389923096 ], [ -0.1362585723400116, -0.2610146999359131, 0.20952507853507996 ], [ 1.9083750247955322, -0.4499724209308624, -0.6485215425491333 ], [ 1.0647125244140625, -0.4545925557613373, -0.12225023657083511 ], [ -0.41741615533828735, 0.4400562644004822, 0.6375532746315002 ], [ -0.3091646134853363, -0.20262709259986877, -0.095795638859272 ], [ -0.22444681823253632, -0.24164250493049622, -0.07541819661855698 ], [ 0.2825082540512085, 0.0005312699940986931, -0.060443561524152756 ], [ 0.21815985441207886, 0.13513189554214478, -0.05616457015275955 ], [ 0.4479351043701172, 0.9417225122451782, -0.04862745851278305 ], [ 0.31668826937675476, 0.12736107409000397, -0.2311907559633255 ], [ -0.05795982852578163, -0.23871083557605743, 0.07986761629581451 ], [ -1.4422422647476196, 0.5272753834724426, 0.6438384652137756 ], [ -1.3538837432861328, 0.45751073956489563, 0.08258278667926788 ], [ -0.9371617436408997, 0.3007605969905853, 0.36265984177589417 ], [ -0.02182576060295105, -0.23223914206027985, -0.8586549162864685 ] ]

[ [ 10.952054977416992, -2.719428062438965, -1.0797489881515503 ], [ -2.719428062438965, 1.3675930500030518, 0.11106500029563904 ], [ -1.0797489881515503, 0.11106500029563904, 8.119096755981445 ] ]

true

null

2.065176

0.849023

null

CO_3440400355512492385920480

3440400355512492385920480500701155667204997518234499781039346073700398535603958893817398880933823019739470620248382810390774829561284703373953073898510837

6205870661832365513632364608382608810631155773415808748063327139364493945245180373535407113630211794480699264010465931556030071282135274968133229186514311

[ [ 7.1585798263549805, -2.147573947906494, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.11423499882221222, 0.050602998584508896, 7.079585075378418 ], [ 0.2190600037574768, 7.045991897583008, 3.5860118865966797 ], [ 7.154813766479492, 1.5644739866256714, 0.05772300064563751 ], [ 0.09288399666547775, 3.637381076812744, 3.628506898880005 ], [ 3.6165730953216553, -0.06295400112867355, 7.125172138214111 ], [ 3.6830239295959473, 0.11663299798965454, 3.5090410709381104 ], [ 3.6196789741516113, 3.632132053375244, 0.004614000208675861 ], [ 3.4292941093444824, 3.4872050285339355, 3.6331379413604736 ], [ 1.669105052947998, 1.7618420124053955, 1.7603590488433838 ], [ 1.692674994468689, 1.5155119895935059, 5.38123083114624 ], [ 1.7580989599227905, 5.310555934906006, 1.8444310426712036 ], [ 1.9106719493865967, 5.446214199066162, 5.349703788757324 ], [ 5.304631233215332, 1.730430006980896, 1.7182430028915405 ], [ 5.315858840942383, 1.782567024230957, 5.357666015625 ], [ 5.35814905166626, 5.331249237060547, 1.7631570100784302 ], [ 5.171306133270264, -1.545928955078125, 5.470055103302002 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_7_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1006522269628877669033603

10065222696288776690336031196839845959758385905422368841898313012988114092453015061079742965216785662193982543524471670104947917304368955741110892069597464

2025-04-16T15:44:18

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-16.916773

[ [ -0.39138263463974, 0.09650924801826477, -0.06304307281970978 ], [ -0.17057879269123077, 0.08742926269769669, -0.1000712513923645 ], [ 3.7244460582733154, 4.3673577308654785, -4.040359973907471 ], [ 0.11279922723770142, -0.0782124400138855, -0.20370295643806458 ], [ -1.2799028158187866, -3.541902780532837, -2.3663573265075684 ], [ -3.6047205924987793, 1.3725048303604126, 9.017800331115723 ], [ -0.1312301754951477, 0.08668436110019684, -0.029177159070968628 ], [ 0.1225888580083847, 0.1379782110452652, -0.06137917935848236 ], [ -0.003119480097666383, -0.0034619299694895744, 0.1385057419538498 ], [ 0.1806827038526535, 0.24317167699337006, -0.08369839936494827 ], [ 0.03484166041016579, 0.04139560088515282, 0.07551523298025131 ], [ -0.18484893441200256, 0.04016397148370743, -0.06459259241819382 ], [ -0.0012476700358092785, 0.017532870173454285, 0.13335084915161133 ], [ -0.018935609608888626, -0.013233190402388573, 0.1117534413933754 ], [ -0.07134287059307098, 0.015620499849319458, 0.07476145774126053 ], [ 0.05584000051021576, -0.25835660099983215, -0.10834395885467529 ], [ 1.6260966062545776, -2.6111526489257812, -2.4310667514801025 ] ]

[ [ 8.688570976257324, 5.620905876159668, -8.488109588623047 ], [ 5.620905876159668, 13.421392440795898, 1.4661190509796143 ], [ -8.488109588623047, 1.4661190509796143, 24.177806854248047 ] ]

true

null

9.808084

1.63557

null

CO_9060230288313863876243752

9060230288313863876243752931301952593858995773510459208360009946292799775407678648401909862557940890779471411883648849657056788724023196950108476257607031

1170153726770940136937150813369884046060613812484696072043360752705543540971396374490280056029668219913561972945485923320834580700043074014016716119263166

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.005516999866813421, 0.03171899914741516, 10.23894214630127 ], [ 0.03886000066995621, 1.8312879800796509, 2.567379951477051 ], [ 3.2145938873291016, 0.10232199728488922, 10.231062889099121 ], [ 3.202043056488037, 1.8813999891281128, 2.5838100910186768 ], [ 4.812809944152832, 2.719407081604004, 10.222488403320312 ], [ -1.6549509763717651, 4.693934917449951, 2.7487590312957764 ], [ 1.6160329580307007, 2.7989768981933594, 0.006819999776780605 ], [ 1.5592950582504272, 4.607428073883057, 2.5856990814208984 ], [ 3.173408031463623, 5.550814151763916, 5.126791954040527 ], [ -0.029191000387072563, 1.7691680192947388, 7.702744960784912 ], [ -0.010645999573171139, 5.542018890380859, 5.152245998382568 ], [ 3.2452590465545654, 1.8783379793167114, 7.693723201751709 ], [ -1.5853049755096436, 2.752455949783325, 5.107972145080566 ], [ -1.582869052886963, 4.620567798614502, 7.69683313369751 ], [ 1.6347299814224243, 2.759951114654541, 5.123878002166748 ], [ 1.5741870403289795, 4.696712017059326, 7.736390113830566 ], [ -1.0161290168762207, 4.429387092590332, 1.0944620370864868 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interOhB_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1004120323984925800130525

10041203239849258001305256667597510417963161735588034161995363494634039763605285156310736183090161697677939181179605183613679162706283006067025869083114989

2025-04-16T18:28:12

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.374538

[ [ -0.2965540885925293, -0.29020655155181885, 0.0024683400988578796 ], [ -0.6361944079399109, -0.03179987892508507, 0.02063727006316185 ], [ 0.03232543170452118, 0.023964930325746536, -0.07287067919969559 ], [ -0.0723520815372467, 0.14821137487888336, -0.03306329995393753 ], [ -0.0026674699038267136, -0.3372350335121155, 0.012990320101380348 ], [ -0.02683350071310997, -0.8018267154693604, -0.009045380167663097 ], [ 0.3010290861129761, -0.07107940316200256, 0.0415702685713768 ], [ 0.7151028513908386, 0.16741125285625458, -0.14724376797676086 ], [ -0.26787108182907104, 0.10649041831493378, -0.01646645925939083 ], [ -0.3052443563938141, 0.4186362326145172, 0.027448119595646858 ], [ 0.017310120165348053, 0.4912518858909607, -0.016760729253292084 ], [ -0.15375027060508728, 0.47549429535865784, 0.07220370322465897 ], [ -0.07089398801326752, -0.14785079658031464, 0.2968074381351471 ], [ 0.039889588952064514, -0.19476166367530823, -0.16047008335590363 ], [ 0.26039260625839233, 0.2024841159582138, 0.08380389958620071 ], [ 0.46631911396980286, -0.1591859757900238, -0.10200189799070358 ] ]

[ [ -13.209699630737305, -0.011636000126600266, -0.24417099356651306 ], [ -0.011636000126600266, -10.720939636230469, -0.21623100340366364 ], [ -0.24417099356651306, -0.21623100340366364, -7.479372024536133 ] ]

true

null

0.802327

0.421694

null

CO_3920037376979220421947136

3920037376979220421947136485326143036643100443175925957852890732835949486446469333631651986538344158763081336650529421135563238925183450561726391142412428

12839981261130276431216264816076066642141260672652797289624323461854659373553842252523229514450801590538938520233154808546377806018453957468758380161971332

[ [ 4.141857147216797, -5.518392086029053, 0 ], [ 4.141857147216797, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.580077052116394, -0.8608160018920898, 3.851077079772949 ], [ 1.6677240133285522, -0.9769780039787292, 9.109796524047852 ], [ 3.0870020389556885, 1.9618120193481445, 3.9558470249176025 ], [ 3.1673929691314697, 1.9112989902496338, 9.149918556213379 ], [ 3.214400053024292, -3.7417569160461426, 3.875180959701538 ], [ 3.2584590911865234, -3.616055965423584, 9.066980361938477 ], [ 4.822326183319092, -0.8827549815177917, 3.9102699756622314 ], [ 4.6882758140563965, -0.9834520220756531, 9.149128913879395 ], [ 1.496129035949707, 0.9023740291595459, 1.2833590507507324 ], [ 1.510282039642334, 0.7277519702911377, 6.5170578956604 ], [ 3.162269115447998, 3.653599977493286, 1.3420690298080444 ], [ 3.2693378925323486, 3.750408887863159, 6.495643138885498 ], [ 3.230531930923462, -1.913396954536438, 1.2418739795684814 ], [ 3.236809015274048, -1.8776789903640747, 6.498929977416992 ], [ 4.8623762130737305, 0.8763880133628845, 1.2777119874954224 ], [ 4.723340034484863, 1.069254994392395, 6.5938591957092285 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4962014579450780447322218

496201457945078044732221801352231955315911111235303044730586021428431154273436863942181112608075854808365765091765093191836260812063272911731314280592331

2025-04-16T15:09:29

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-19.067434

[ [ 0.027101680636405945, -0.21591834723949432, -0.08228862285614014 ], [ 0.81148761510849, 1.2971304655075073, 0.11559481918811798 ], [ 0.16343416273593903, -0.26342135667800903, -0.1444772332906723 ], [ 0.11567997187376022, -2.435861587524414, -0.06703334301710129 ], [ 0.04298434033989906, -0.046784818172454834, 1.176774501800537 ], [ -0.1754743456840515, -0.26732689142227173, 0.05112075060606003 ], [ -0.03741687163710594, -0.036499571055173874, 0.0572822205722332 ], [ 0.14062443375587463, 0.09738460928201675, -0.1286880075931549 ], [ 0.1954878866672516, -0.044661860913038254, 0.08407734334468842 ], [ 0.12186597287654877, 0.33397454023361206, -0.03746230900287628 ], [ 0.05839091166853905, -0.09651882201433182, -0.01896587945520878 ], [ -0.1923118531703949, -0.24748733639717102, -0.008017820306122303 ], [ -0.03296291083097458, -0.036038950085639954, -0.4388227164745331 ], [ -0.04854973033070564, -0.08641739934682846, 0.05972073972225189 ], [ -0.17450891435146332, -0.2209211140871048, -0.31673455238342285 ], [ -4.698101997375488, 1.839585542678833, -0.26015061140060425 ], [ 3.6822962760925293, 0.42975085973739624, -0.04194733127951622 ] ]

[ [ 26.687023162841797, 1.8343470096588135, -0.40653499960899353 ], [ 1.8343470096588135, 12.827741622924805, -0.05185599997639656 ], [ -0.40653499960899353, -0.05185599997639656, 5.977431774139404 ] ]

true

null

5.05212

1.005061

null

CO_7541973740725953534711465

7541973740725953534711465718161708062582577859246539830849778621512258313504113386516770031533856203887903997298735124695061770233398291905893464228901423

4467709830435486707542477991714640910322077936357568673005867566540585964920178612640139569764435960353575864650951069355657806503810441343572788706210913

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 0.0006799999973736703, 1.8906869888305664, 2.537101984024048 ], [ 3.379209041595459, 0.04230000078678131, 0.004364999942481518 ], [ 3.151693105697632, 1.920657992362976, 2.599073886871338 ], [ 4.798175811767578, 2.740410089492798, 0.028106000274419785 ], [ -1.588860034942627, 4.604267120361328, 2.576904058456421 ], [ 1.6449400186538696, 2.8258039951324463, 10.239659309387207 ], [ 1.620893955230713, 4.655969142913818, 2.577303886413574 ], [ 3.1461710929870605, 5.524258136749268, 5.157917022705078 ], [ -0.048179998993873596, 1.840939998626709, 7.692854881286621 ], [ -0.040341999381780624, 5.444684028625488, 5.14074182510376 ], [ 3.195797920227051, 1.8281919956207275, 7.727306842803955 ], [ -1.5558669567108154, 2.8127288818359375, 5.1280598640441895 ], [ -1.57915198802948, 4.593221187591553, 7.646580219268799 ], [ 1.634031057357788, 2.762890100479126, 5.131763935089111 ], [ 1.6440999507904053, 4.6020660400390625, 7.681583881378174 ], [ -1.7686229944229126, 4.967185020446777, 0.05553999915719032 ], [ 5.505033016204834, 0.1978289932012558, 10.155136108398438 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbB_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4957823370343731008209949

4957823370343731008209949505078975370905466102727773949256418750221671265523909792095639758161724364081283922058978003719080089154056108062075451446561651

2025-04-16T19:01:50

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-33.37804

[ [ -0.4215766489505768, -0.24288411438465118, 0.8865126967430115 ], [ -0.20686647295951843, 0.39752522110939026, -0.3500972092151642 ], [ 0.7105625867843628, -0.45332902669906616, -0.5160402059555054 ], [ -0.17221571505069733, -0.4335862100124359, 0.09834937751293182 ], [ -0.1859515756368637, -0.20952962338924408, 0.36598363518714905 ], [ -0.11857593059539795, -0.44947031140327454, 0.36951643228530884 ], [ -0.4756031632423401, 0.030169960111379623, 0.08154136687517166 ], [ 0.24645189940929413, 0.3172089755535126, -0.054330699145793915 ], [ 0.031685858964920044, 0.3202866315841675, 0.0991656705737114 ], [ 0.27925947308540344, 0.9532416462898254, -0.34899482131004333 ], [ 0.06934095919132233, -0.13099761307239532, -0.04748767986893654 ], [ -0.16015900671482086, -0.29236119985580444, 0.2855446934700012 ], [ -0.5877453088760376, -0.1886693388223648, 0.02611437998712063 ], [ -0.23147572576999664, 0.7252593040466309, -0.052844658493995667 ], [ -0.78940749168396, -0.21041926741600037, 0.14534331858158112 ], [ 0.20600943267345428, -0.7740886211395264, -0.6405618786811829 ], [ 0.323257178068161, 0.2776876986026764, 0.7914227843284607 ], [ 0.5354949235916138, 0.25146573781967163, -0.3990872800350189 ], [ 0.5858278870582581, 0.2446376085281372, 0.05884911119937897 ], [ -0.3708631098270416, 1.027923822402954, -0.5491002202033997 ], [ 0.26426273584365845, 0.37774959206581116, -0.24309247732162476 ], [ 0.1951427161693573, 0.07542801648378372, 0.2856842875480652 ], [ -0.245542973279953, 0.08304373174905777, 0.4150840640068054 ], [ -0.19038468599319458, -0.3222246766090393, 0.38203519582748413 ], [ 0.6967044472694397, -0.5191650986671448, 0.3576114773750305 ], [ 0.12237682938575745, -0.2131570428609848, 0.18819494545459747 ], [ -0.013789810240268707, -0.31632664799690247, -0.43619590997695923 ], [ 0.014815879985690117, -0.23608775436878204, -0.4147453308105469 ], [ -0.16402572393417358, 0.07378371059894562, -0.1581331044435501 ], [ 0.01772473007440567, -0.15508650243282318, -0.49153852462768555 ], [ -0.15802372992038727, -0.08460553735494614, 0.10498131066560745 ], [ 0.19329914450645447, 0.07657498866319656, -0.23969529569149017 ] ]

[ [ 86.77790069580078, -0.44767698645591736, 0.4738590121269226 ], [ -0.44767698645591736, 78.10167694091797, -0.4813309907913208 ], [ 0.4738590121269226, -0.4813309907913208, 87.23978424072266 ] ]

true

null

1.222979

0.597735

null

CO_9127660096802368313505309

9127660096802368313505309802143232719495246879515442780907574032342473711329915024863483681331740760467776526303490967932710996918551589233957729554917059

12212658471093956784212412778341771265338673833300353786943577610464039934378952758490727535374565908355700661871722160943106176514573680295902654463311024

[ [ 9.011199951171875, 0, 0 ], [ 0, 6.307839870452881, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.3168420791625977, 1.0646640062332153, 8.853094100952148 ], [ 2.261760950088501, 0.9085440039634705, 4.533016204833984 ], [ 2.1732380390167236, 4.205932140350342, 0.07903800159692764 ], [ 2.2215189933776855, 4.2441301345825195, 4.433685779571533 ], [ 6.78922176361084, 1.0464609861373901, 0.00699200015515089 ], [ 6.7194719314575195, 1.12179696559906, 4.3394060134887695 ], [ 6.80757999420166, 4.219289779663086, 8.886959075927734 ], [ 6.718288898468018, 4.108985900878906, 4.553103923797607 ], [ 2.3296170234680176, 2.4902780055999756, 2.2353639602661133 ], [ 2.153748035430908, 2.5032100677490234, 6.727176189422607 ], [ 2.3028879165649414, 5.821924209594727, 2.2025179862976074 ], [ 2.1956210136413574, 5.681540012359619, 6.731802940368652 ], [ 6.884871006011963, 2.6977150440216064, 2.172569990158081 ], [ 6.714757919311523, 2.4320828914642334, 6.725220203399658 ], [ 6.9422149658203125, 5.7241291999816895, 2.223710060119629 ], [ 6.657358169555664, 5.897036075592041, 6.766416072845459 ], [ 0.018518999218940735, 1.0223419666290283, 2.236875057220459 ], [ 8.923516273498535, 0.9397820234298706, 6.9564337730407715 ], [ 0.07103399932384491, 4.148223876953125, 2.3839290142059326 ], [ 8.9747314453125, 4.018293857574463, 6.895142078399658 ], [ 4.607385158538818, 0.949908971786499, 2.2746241092681885 ], [ 4.370169162750244, 1.0142569541931152, 6.667565822601318 ], [ 4.596621990203857, 4.175716876983643, 2.1537868976593018 ], [ 4.511710166931152, 4.186018943786621, 6.708615779876709 ], [ 8.934357643127441, 2.663983106613159, 0.073853999376297 ], [ 0.012637999840080738, 2.56377911567688, 4.570190906524658 ], [ 0.033587001264095306, 5.779131889343262, 0.15282399952411652 ], [ 8.917561531066895, 5.796448230743408, 4.692512035369873 ], [ 4.5488457679748535, 2.592495918273926, 8.991230964660645 ], [ 4.416264057159424, 2.635802984237671, 4.515809059143066 ], [ 4.534414768218994, 5.773797988891602, 8.943318367004395 ], [ 4.518824100494385, 5.7066850662231445, 4.492414951324463 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_3_237_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4958046686388773793113492

4958046686388773793113492181384274945493784955558777677966693160341256478048350602432546938684978933095468010449895655671179991897832933522059517342396940

2025-04-16T18:14:35

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.662682

[ [ -0.042237598448991776, -0.20842035114765167, 0.18630880117416382 ], [ -0.1758338361978531, 0.024410100653767586, 0.07584554702043533 ], [ 0.2439652532339096, -0.3438732922077179, -0.3564293384552002 ], [ 0.017315970733761787, -0.24187366664409637, -0.014334850013256073 ], [ -0.032799169421195984, 0.07610266655683517, 0.19221976399421692 ], [ -0.1252717226743698, -0.005231339950114489, 0.10159406065940857 ], [ -0.08151470124721527, -0.3180394768714905, -0.08089152723550797 ], [ 0.2369731366634369, -0.16638599336147308, -0.1572146862745285 ], [ 0.09750719368457794, 0.24629685282707214, 0.03259050101041794 ], [ 0.1313302218914032, 0.5477850437164307, 0.18080933392047882 ], [ 0.038505781441926956, 0.029056809842586517, -0.1459471732378006 ], [ -0.03508855029940605, -0.051690299063920975, -0.07525675743818283 ], [ -0.008384429849684238, 0.32307323813438416, 0.21529075503349304 ], [ -0.037485990673303604, 0.2510428726673126, 0.10360360890626907 ], [ -0.19356109201908112, 0.06735394895076752, 0.05407686159014702 ], [ -0.033430278301239014, -0.22960415482521057, -0.3122660219669342 ] ]

[ [ 4.508478164672852, -0.08359800279140472, -0.10092999786138535 ], [ -0.08359800279140472, 7.926606178283691, 4.317138195037842 ], [ -0.10092999786138535, 4.317138195037842, 2.9790470600128174 ] ]

true

null

0.591615

0.292662

null

CO_3563311286620748832371816

3563311286620748832371816362820056991812917007176532974497833219512849530266113965852974949500857452585141733906627208363698961308331623191510668416670397

1502012975710209776926089818240468712584322378660777358565799319704745384142792607347666282396650487887137795743724509546852166197634053049358740721267170

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 2.147573947906494 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 7.155587196350098, 0.22837099432945251, 7.189321994781494 ], [ 0.05333299934864044, 0.1706629991531372, 3.6442739963531494 ], [ 7.104454040527344, 3.6461780071258545, 7.167770862579346 ], [ 7.145463943481445, 3.615787982940674, 3.6142680644989014 ], [ 3.600706100463867, 0.16533799469470978, 7.208049774169922 ], [ 3.6069068908691406, 0.29106900095939636, 3.613389015197754 ], [ 3.5933310985565186, 3.588824987411499, 7.156527996063232 ], [ 3.516940116882324, 3.5218300819396973, 3.6010050773620605 ], [ 1.7341339588165283, 1.7877930402755737, 1.7734709978103638 ], [ 1.7479300498962402, 1.6783729791641235, 5.385326862335205 ], [ 1.7695579528808594, 5.141901969909668, 1.753082036972046 ], [ 1.863450050354004, 5.19497013092041, 5.2899627685546875 ], [ 5.402771949768066, 1.758849024772644, 1.7578150033950806 ], [ 5.404519081115723, 1.7811059951782227, 5.365094184875488 ], [ 5.407402038574219, 5.140309810638428, 1.7181899547576904 ], [ 5.320732116699219, 5.240115165710449, 5.348250865936279 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_8_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_4952123076078938695036293

495212307607893869503629389018087659628836502874643486120227951331701472430151598578480336723763707557824996996397902886360408379682699303517665612029950

2025-04-16T17:11:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-42.545353

[ [ 0.7130966186523438, -0.17675934731960297, 0.3126160800457001 ], [ -0.23130221664905548, 0.47084975242614746, -0.09511660784482956 ], [ 1.109534740447998, -0.504479169845581, -0.08750779181718826 ], [ 0.4479806125164032, -0.19679534435272217, -0.2502646744251251 ], [ 0.2941950857639313, 0.34946125745773315, 0.4206430912017822 ], [ 0.1811470240354538, -0.24754492938518524, 0.0794127881526947 ], [ 0.46028268337249756, -0.11186762899160385, -0.29879775643348694 ], [ 0.9093259572982788, 0.3120782971382141, -0.1391575038433075 ], [ 0.8240846991539001, 0.26571154594421387, -0.16385604441165924 ], [ 0.5390832424163818, 1.1369054317474365, -0.2898976504802704 ], [ 0.625277042388916, 0.2228120118379593, -0.15916842222213745 ], [ 0.047726571559906006, -0.17936748266220093, 0.12187902629375458 ], [ 0.3722652792930603, 0.14168505370616913, 0.20326370000839233 ], [ 0.34618788957595825, 0.19838400185108185, 0.11405348032712936 ], [ 0.4514126479625702, 0.09909281879663467, 0.17483124136924744 ], [ 0.6147398948669434, -0.6274619698524475, -0.5718403458595276 ], [ -0.668140172958374, 0.24740572273731232, 0.8047739267349243 ], [ -0.8859556913375854, 0.18681831657886505, -0.4677843749523163 ], [ -0.38704338669776917, 0.43540918827056885, 0.026497069746255875 ], [ -0.5846869349479675, 0.7684422135353088, -0.7364060878753662 ], [ 0.16625389456748962, 0.1301790326833725, -0.2539558410644531 ], [ -0.01675421930849552, -0.337723046541214, 0.029457850381731987 ], [ -0.5126289129257202, 0.11214738339185715, 0.1752403974533081 ], [ -0.1462315171957016, -0.47869306802749634, 0.5624731183052063 ], [ -0.2586444020271301, -0.5372155904769897, 0.43777576088905334 ], [ -0.64882493019104, -0.493542343378067, 0.5586262345314026 ], [ -0.6621184349060059, -0.3017740249633789, -0.23916898667812347 ], [ -0.8191285729408264, -0.041714299470186234, 0.18595607578754425 ], [ -0.7014642953872681, -0.2416425347328186, -0.3110032379627228 ], [ -0.5093632340431213, -0.3440638780593872, -0.21377797424793243 ], [ -0.7194617986679077, 0.01148936990648508, -0.03432394936680794 ], [ -0.35087236762046814, -0.26821231842041016, 0.10456322878599167 ] ]

[ [ 22.4866886138916, 6.947761058807373, -1.2534550428390503 ], [ 6.947761058807373, 13.163382530212402, -0.1857209950685501 ], [ -1.2534550428390503, -0.1857209950685501, 14.561347961425781 ] ]

true

null

1.291203

0.715178

null

CO_8185134755073702941142488

8185134755073702941142488194678872819462864625772723598255768557336787225821999894789423990850317897401481534618426704714214629912344250695154461451096011

7077047135844380816090718916726431200960809376272861799888073605822078644816751353691585732010666198223721897831527249400298607525733173021997222678965957

[ [ 9.011199951171875, 2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.3184869289398193, 9.123414993286133, 8.944928169250488 ], [ 2.4285030364990234, 8.929702758789062, 4.497589111328125 ], [ 2.1520919799804688, 4.696070194244385, 0.10936799645423889 ], [ 2.267458915710449, 4.615828037261963, 4.5744757652282715 ], [ 6.496713161468506, 8.845061302185059, 8.98643970489502 ], [ 6.526336193084717, 9.060962677001953, 4.421357154846191 ], [ 6.38042688369751, 4.442246913909912, 0.005923999939113855 ], [ 6.332842826843262, 4.320810794830322, 4.595273971557617 ], [ 2.160501003265381, 2.232235908508301, 2.2121450901031494 ], [ 2.1711840629577637, 1.9376260042190552, 6.768845081329346 ], [ 2.265727996826172, 6.686703205108643, 2.3322761058807373 ], [ 2.444796085357666, 6.861493110656738, 6.751138210296631 ], [ 6.501533031463623, 2.0253560543060303, 2.1570980548858643 ], [ 6.473487854003906, 2.1066510677337646, 6.754634857177734 ], [ 6.443191051483154, 6.542342185974121, 2.2260138988494873 ], [ 6.364820957183838, 6.959755897521973, 6.899349212646484 ], [ 0.38463398814201355, 9.033830642700195, 1.9187040328979492 ], [ 0.3609269857406616, 8.875706672668457, 6.922778129577637 ], [ 0.2506830096244812, 4.555010795593262, 2.3029000759124756 ], [ 0.4874730110168457, 4.374969959259033, 6.878612995147705 ], [ 4.323007106781006, 8.947264671325684, 2.278140068054199 ], [ 4.4226531982421875, 9.140031814575195, 6.7600178718566895 ], [ 4.483479976654053, 4.3532280921936035, 2.2447149753570557 ], [ 4.371370792388916, 4.64248514175415, 6.664024829864502 ], [ 0.16577699780464172, 2.552216053009033, 8.915040969848633 ], [ 0.3257960081100464, 2.4255619049072266, 4.318548202514648 ], [ 0.4045659899711609, 6.8899970054626465, 0.06173599883913994 ], [ 0.4254570007324219, 6.92349100112915, 4.495828151702881 ], [ 4.519604206085205, 2.2818970680236816, 0.056439999490976334 ], [ 4.408181190490723, 2.2886390686035156, 4.562605857849121 ], [ 4.49180793762207, 6.724695205688477, 0.0860700011253357 ], [ 4.580880165100098, 6.828713893890381, 4.4649810791015625 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_6_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_4960002008996988438518907

4960002008996988438518907813784179141508900111355672280939970019816381002164743357542123009619289231708214948347412654463928576568923774751346786480253900

2025-04-16T20:41:36

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-18.244175

[ [ 0.30779996514320374, 0.4333607256412506, 0.28763845562934875 ], [ 0.011868109926581383, 0.6216048002243042, 0.4475524127483368 ], [ 0.0335601307451725, 0.21388927102088928, -0.8011228442192078 ], [ -0.0003140399930998683, 0.2920554578304291, -0.803595781326294 ], [ -0.06507038325071335, 1.0637644529342651, 1.5565729141235352 ], [ 0.07852455228567123, 0.6181162595748901, 1.356544017791748 ], [ -0.27016037702560425, 0.6846736669540405, 0.5338348150253296 ], [ 0.17265808582305908, 0.7242394089698792, 0.3049207925796509 ], [ 0.41080883145332336, -0.6062343120574951, -0.4690741300582886 ], [ 0.23317284882068634, -0.3806301951408386, -0.33925676345825195 ], [ 0.014429610222578049, -0.9274321794509888, -1.3687158823013306 ], [ -0.2668222486972809, -0.803780734539032, -1.4454319477081299 ], [ -0.04856321960687637, -0.3360435664653778, 0.9763126373291016 ], [ 0.042282700538635254, -0.3621615767478943, 0.6619866490364075 ], [ -0.3767130672931671, -0.49574294686317444, -0.3886263966560364 ], [ -0.27746573090553284, -0.7396834492683411, -0.5095413327217102 ] ]

[ [ 12.216998100280762, -0.2502390146255493, 0.189969003200531 ], [ -0.2502390146255493, 12.555278778076172, 17.27483367919922 ], [ 0.189969003200531, 17.27483367919922, 13.480158805847168 ] ]

true

null

1.886464

1.023179

null

CO_1145462396208422119882079

11454623962084221198820797057509278315492478881087735306924507458185315056816130363180229647688535880661890927235257357756441606808130825950233010157872945

10644561640898911069245995535020300408982800043929758231148166218507660566615789597324595466272140052558600487988262689599988710389213739394569843648536796

[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.754683017730713, -0.765487015247345, 3.9760549068450928 ], [ 1.8174959421157837, -0.844730019569397, 9.234111785888672 ], [ 3.1162450313568115, 1.941890001296997, 3.9160749912261963 ], [ 3.172168016433716, 1.9083160161972046, 9.114596366882324 ], [ 3.196320056915283, -3.4760351181030273, 4.160755157470703 ], [ 3.2469069957733154, -3.407829999923706, 9.328372955322266 ], [ 4.635903835296631, -0.7705199718475342, 4.030447959899902 ], [ 4.566522121429443, -0.8600940108299255, 9.243703842163086 ], [ 1.7137420177459717, 0.7813209891319275, 1.1578459739685059 ], [ 1.6993310451507568, 0.6636719703674316, 6.401471138000488 ], [ 3.1737070083618164, 3.424415111541748, 1.077383041381836 ], [ 3.220172882080078, 3.5179390907287598, 6.2463459968566895 ], [ 3.216433048248291, -1.910575032234192, 1.2895519733428955 ], [ 3.223210096359253, -1.8859280347824097, 6.521765232086182 ], [ 4.658045768737793, 0.7721120119094849, 1.163912057876587 ], [ 4.565841197967529, 0.911532998085022, 6.456309795379639 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_9_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4964769231793010007150379

496476923179301000715037931631092049957810562460074587628235018807700965602250573843385975797671188149160876920628697405207365073431207112083257703466356

2025-04-16T18:26:37

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-12.945403

[ [ -0.05091261863708496, -1.0202299356460571, -0.2986650764942169 ], [ -1.497697114944458, -0.046058181673288345, -0.712066113948822 ], [ 0.7727091908454895, -2.062608003616333, 0.21097427606582642 ], [ -0.23090262711048126, -0.598300039768219, -0.6544033288955688 ], [ -0.10969437658786774, -0.09773474186658859, 0.12674085795879364 ], [ 0.26756808161735535, 0.19838835299015045, 0.41500160098075867 ], [ -0.9127236604690552, -0.7327701449394226, 0.30652502179145813 ], [ 1.2627136707305908, -0.11896566301584244, -0.4059102237224579 ], [ 1.0622375011444092, 0.25864285230636597, 0.2333509773015976 ], [ 0.6420414447784424, 2.531301498413086, 0.06256134808063507 ], [ 0.967147171497345, 0.7605000138282776, -0.7103050351142883 ], [ -0.6291446089744568, -0.11661423742771149, 0.44850438833236694 ], [ 0.14232419431209564, 1.5397963523864746, 0.8046011924743652 ], [ -0.6917849779129028, 0.5426540374755859, -0.279996782541275 ], [ -2.2051870822906494, 0.7491756677627563, 0.6237736940383911 ], [ 1.2112996578216553, -1.7871588468551636, -0.17067556083202362 ] ]

[ [ 59.186405181884766, -12.4078369140625, -0.08448000252246857 ], [ -12.4078369140625, 49.00559616088867, 1.844931960105896 ], [ -0.08448000252246857, 1.844931960105896, 37.843955993652344 ] ]

true

null

2.612206

1.393426

null

CO_1263408443915751951203732

12634084439157519512037321439231223292600459011960394246188461128787965543212482675618882338881436463662337691055922972484021099995398121551722358240526932

12351751549466435392374464978426973297761334423118493867280416260877792717846645269877494279812119039816793343604605983750577170149867445060166609482981264

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 5.011005878448486 ] ]

[ [ 6.148400783538818, 0.41537800431251526, 4.6256608963012695 ], [ 0.3678709864616394, 0.6659520268440247, 2.036892890930176 ], [ 1.0229500532150269, 3.5184719562530518, 1.7112599611282349 ], [ 7.024931907653809, 3.1223859786987305, 4.292644023895264 ], [ 4.642412185668945, 6.841397762298584, 2.3722329139709473 ], [ 3.278175115585327, 6.575653076171875, 0.059376999735832214 ], [ 2.735413074493408, 3.861119031906128, 4.551031112670898 ], [ 3.7425239086151123, 4.167632102966309, 2.132668972015381 ], [ 2.7062060832977295, 1.5498340129852295, 1.6143540143966675 ], [ 1.48465895652771, 0.845678985118866, 4.280284881591797 ], [ 1.906877040863037, 5.820227146148682, 2.7448949813842773 ], [ 0.7532190084457397, 5.610721111297607, 0.0541049987077713 ], [ 5.421378135681152, 2.139925003051758, 1.3690320253372192 ], [ 4.308876037597656, 1.9262189865112305, 3.9263510704040527 ], [ 6.586503982543945, 5.094829082489014, 2.3594810962677 ], [ 5.138235092163086, 5.113225936889648, 4.821209907531738 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_5_950_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_4967199842941789800256602

4967199842941789800256602444149148462845804814070577418918623120321900342788398738949350101957531814883380094541123320394663210564159546057285456150651239

2025-04-16T16:23:19

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.26432

[ [ 0, 1.7881412506103516, -0.5415356159210205 ], [ -9.99999993922529e-9, 1.7881412506103516, -0.5415356755256653 ], [ -5.000000058430487e-8, 0.03007587045431137, -0.0011710900580510497 ], [ -5.000000058430487e-8, 0.030075790360569954, -0.0011711700353771448 ], [ 0, 1.7881412506103516, -0.5415355563163757 ], [ 9.99999993922529e-9, 1.7881412506103516, -0.5415356755256653 ], [ 3.999999975690116e-8, 0.030075810849666595, -0.0011710500111803412 ], [ 2.999999892949745e-8, 0.030075760558247566, -0.0011711999541148543 ], [ 9.99999993922529e-9, -0.03007449023425579, 0.0011750300182029605 ], [ 0, -0.03007449023425579, 0.0011749600525945425 ], [ -5.000000058430487e-8, -1.7881418466567993, 0.5415334701538086 ], [ -9.000000034120603e-8, -1.7881418466567993, 0.5415335297584534 ], [ -1.999999987845058e-8, -0.03007443994283676, 0.0011750200064852834 ], [ 9.99999993922529e-9, -0.030074449256062508, 0.0011749699478968978 ], [ 2.999999892949745e-8, -1.7881418466567993, 0.5415334701538086 ], [ 6.999999868639861e-8, -1.7881418466567993, 0.5415335297584534 ] ]

[ [ 10.274565696716309, 0, 0 ], [ 0, 11.757007598876953, -4.32991886138916 ], [ 0, -4.32991886138916, -1.5873329639434814 ] ]

true

null

1.868344

0.949221

null

CO_9232201735130741721682059

9232201735130741721682059430827095941835393711863395025445464859954025862470743379123616691036272415827851513647231179231740389981644854744041811035153053

12604902277228886123455152769289303617001943105763394861303916056807841949311461321745040112797326186152562395064513732700519762287971519733320072070457324

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, -2.147573947906494 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 3.5792899131774902 ], [ 0, 3.5792899131774902, 0 ], [ 0, 3.5792899131774902, 3.5792899131774902 ], [ 3.5792899131774902, 0, 0 ], [ 3.5792899131774902, 0, 3.5792899131774902 ], [ 3.5792899131774902, 3.5792899131774902, 0 ], [ 3.5792899131774902, 3.5792899131774902, 3.5792899131774902 ], [ 1.7896449565887451, 1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, 1.7896449565887451, 5.3689351081848145 ], [ 1.7896449565887451, 5.3689351081848145, 1.7896449565887451 ], [ 1.7896449565887451, 5.3689351081848145, 5.3689351081848145 ], [ 5.3689351081848145, 1.7896449565887451, 1.7896449565887451 ], [ 5.3689351081848145, 1.7896449565887451, 5.3689351081848145 ], [ 5.3689351081848145, 5.3689351081848145, 1.7896449565887451 ], [ 5.3689351081848145, 5.3689351081848145, 5.3689351081848145 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_9_17", "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_9_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_4972600370857566818256362

4972600370857566818256362727081971981165175999266290833848403099052045989197563436897788406943862297295582219282392251384082051925375223416324151034212938

2025-04-16T19:49:36

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.678352

[ [ 0.000016509999113623053, 0.4691321551799774, 0.28912749886512756 ], [ -0.16870521008968353, 0.6145642399787903, 0.2406797558069229 ], [ 0.13496333360671997, -0.44570690393447876, -0.10830800235271454 ], [ 0.011023749597370625, -0.3667439818382263, -0.1034172922372818 ], [ -0.13461178541183472, 0.5390541553497314, 0.26364651322364807 ], [ -0.02046154998242855, 0.5417672991752625, 0.24713121354579926 ], [ -0.08387917280197144, -0.29347726702690125, -0.12328760325908661 ], [ 0.13797497749328613, -0.17485444247722626, -0.03593739867210388 ], [ 0.05727921053767204, 0.3184828758239746, 0.034413568675518036 ], [ 0.037774380296468735, 0.5454378128051758, 0.04932152107357979 ], [ -0.004791109822690487, -0.47593820095062256, -0.22233009338378906 ], [ -0.09575136750936508, -0.5862812995910645, -0.25650686025619507 ], [ -0.11189945787191391, 0.3078944683074951, 0.08971688151359558 ], [ -0.08323846757411957, 0.3090657591819763, 0.06138119846582413 ], [ -0.06507749855518341, -0.5100295543670654, -0.20652572810649872 ], [ 0.07440920174121857, -0.726155698299408, -0.3275446593761444 ], [ 0.026511790230870247, 0.6266626715660095, 0.3634127974510193 ], [ -0.030599910765886307, 0.6774100661277771, 0.1782342940568924 ], [ 0.13506190478801727, -0.1887088567018509, -0.05552747845649719 ], [ -0.11562330275774002, -0.04049592837691307, -0.18461361527442932 ], [ 0.07483253628015518, 0.6250972151756287, 0.2437169849872589 ], [ 0.11828748881816864, 0.44868630170822144, 0.2311098426580429 ], [ -0.005688949953764677, -0.16848094761371613, -0.036833349615335464 ], [ 0.06748250871896744, -0.39196670055389404, 0.08569891005754471 ], [ 0.18007682263851166, 0.1282566338777542, 0.10962601006031036 ], [ 0.00904958974570036, 0.12629665434360504, 0.1793828308582306 ], [ -0.02845578081905842, -0.6108395457267761, -0.33136674761772156 ], [ -0.09050656110048294, -0.6821136474609375, -0.15447469055652618 ], [ -0.030164159834384918, 0.26074230670928955, -0.014628349803388119 ], [ 0.012567640282213688, 0.22402481734752655, 0.009588589891791344 ], [ -0.029744179919362068, -0.5157291889190674, -0.18651850521564484 ], [ 0.021873580291867256, -0.585041880607605, -0.32835787534713745 ] ]

[ [ 2.0089380741119385, -0.3423129916191101, -0.010114000178873539 ], [ -0.3423129916191101, 30.575193405151367, 8.39173698425293 ], [ -0.010114000178873539, 8.39173698425293, 3.8619790077209473 ] ]

true

null

0.800078

0.473684

null

CO_1053320518552765937117412

10533205185527659371174122779547527285541281703944727391748320209172587845944781526899357934960962955560069941700338049193728592957784469526585135023902833

6088317662374240943955633037153206266249945251195553585672365577598130075377113281635806252816707982782278893340579400556129484351568469477644374214777620

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 2.703360080718994 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2587409019470215, 0.20090700685977936, 9.035627365112305 ], [ 2.293440103530884, 0.16804799437522888, 4.557975769042969 ], [ 2.2162909507751465, 4.542269229888916, 9.034734725952148 ], [ 2.249001979827881, 4.5216851234436035, 4.522544860839844 ], [ 6.769457817077637, 0.15717799961566925, 9.048812866210938 ], [ 6.800498962402344, 0.2302580028772354, 4.535247802734375 ], [ 6.773186206817627, 4.514410018920898, 9.010416984558105 ], [ 6.718350887298584, 4.470426082611084, 4.526496887207031 ], [ 2.2198970317840576, 2.25649094581604, 2.246356964111328 ], [ 2.226109027862549, 2.1817519664764404, 6.7655229568481445 ], [ 2.2462069988250732, 6.569642066955566, 2.230154037475586 ], [ 2.2942519187927246, 6.593647003173828, 6.701830863952637 ], [ 6.77972412109375, 2.2333340644836426, 2.228372097015381 ], [ 6.783726215362549, 2.2516350746154785, 6.757569789886475 ], [ 6.795010089874268, 6.556923866271973, 2.19621205329895 ], [ 6.731171131134033, 6.633065223693848, 6.749464988708496 ], [ 0.008407000452280045, 0.17121200263500214, 2.218616008758545 ], [ 9.007198333740234, 0.13978999853134155, 6.85284423828125 ], [ 8.96308422088623, 4.471008777618408, 2.2634029388427734 ], [ 0.0450810007750988, 4.447268962860107, 6.790553092956543 ], [ 4.458596229553223, 0.17190800607204437, 2.3143439292907715 ], [ 4.4877028465271, 0.20307600498199463, 6.803408145904541 ], [ 4.508425235748291, 4.459216117858887, 2.248837947845459 ], [ 4.479698181152344, 4.5300798416137695, 6.730603218078613 ], [ 8.948201179504395, 2.304471015930176, 8.988314628601074 ], [ 0.01891300082206726, 2.2881550788879395, 4.461725234985352 ], [ 0.021740000694990158, 6.576499938964844, 8.971064567565918 ], [ 0.011374999769032001, 6.575162887573242, 4.455331802368164 ], [ 4.518072128295898, 2.272106885910034, 9.028124809265137 ], [ 4.491250991821289, 2.2751829624176025, 4.521613121032715 ], [ 4.514033794403076, 6.577838897705078, 8.987314224243164 ], [ 4.531157970428467, 6.589746952056885, 4.440560817718506 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_8_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4975146251239886973318709

4975146251239886973318709511634924820089417815290073148752715384601585119749018810985942062543060431781762153115528161504557210993614501603135194739715655

2025-04-16T18:46:02

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-15.941747

[ [ -1.783660650253296, 0.9232878684997559, 0.06457097083330154 ], [ -0.08398444950580597, 0.04293616861104965, -0.07026278972625732 ], [ 7.765684127807617, 7.863376617431641, 0.2553243935108185 ], [ 0.005163929890841246, 0.008747990243136883, -0.009126770310103893 ], [ -2.4254310131073, -8.340692520141602, 0.15265971422195435 ], [ -0.19467945396900177, 0.03247449919581413, 0.7615944743156433 ], [ -0.08098506927490234, 0.0404316708445549, -0.01871841959655285 ], [ -0.016200710088014603, 0.04745420068502426, -0.09287813305854797 ], [ 0.051638368517160416, -0.030224209651350975, -0.0019894600845873356 ], [ 0.026683669537305832, 0.1328921616077423, 0.04657537117600441 ], [ -0.008175020106136799, 0.0033313899766653776, -0.01416642963886261 ], [ -0.09337993711233139, 0.017537390813231468, 0.006074939854443073 ], [ 0.0005218000151216984, 0.034704308956861496, 0.008976809680461884 ], [ -0.2162906974554062, 0.08111163973808289, -0.9618039131164551 ], [ -0.03943008929491043, 0.013374250382184982, 0.05242322012782097 ], [ -0.06214585900306702, -0.0854315310716629, 0.05309478938579559 ], [ -2.845367908477783, -0.785280168056488, -0.23234856128692627 ] ]

[ [ 15.9868745803833, 12.763702392578125, 0.34052398800849915 ], [ 12.763702392578125, 28.111848831176758, 0.1010729968547821 ], [ 0.34052398800849915, 0.1010729968547821, 4.44645881652832 ] ]

true

null

11.05458

1.609045

null

CO_9764036840585817474599585

9764036840585817474599585555311039317720065705883201494829781980861557644508651726297218505885947283744383321965854026673150588882571958698891504986997144

1240929751592200414882844401444354068054546474093225114798498513492503833695940661492008483073888092800775080871976877691512250468734744273225019754872199

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 6.399031162261963, 0.020454000681638718, 10.253589630126953 ], [ 0.013435999862849712, 1.8454689979553223, 2.5655179023742676 ], [ 3.3051090240478516, 0.13128699362277985, 0.011133999563753605 ], [ 3.206568956375122, 1.8632420301437378, 2.5718679428100586 ], [ 4.787352085113525, 2.672842025756836, 10.257747650146484 ], [ -1.5956670045852661, 4.646063804626465, 2.5682919025421143 ], [ 1.608672022819519, 2.7862470149993896, 0.00228299992159009 ], [ 1.587427020072937, 4.623549938201904, 2.571510076522827 ], [ 3.1968209743499756, 5.555825233459473, 5.128859996795654 ], [ -0.010830000042915344, 1.8234879970550537, 7.698422908782959 ], [ -0.0037879999727010727, 5.55281400680542, 5.137877941131592 ], [ 3.221977949142456, 1.8619190454483032, 7.695089817047119 ], [ -1.597728967666626, 2.7698800563812256, 5.122067928314209 ], [ -1.599200963973999, 4.628942012786865, 7.6857781410217285 ], [ 1.615211009979248, 2.772562026977539, 5.128083229064941 ], [ 1.5929549932479858, 4.6554131507873535, 7.710740089416504 ], [ -1.1219359636306763, 4.455891132354736, 10.231136322021484 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interOh_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_4932322916068167485009679

4932322916068167485009679676194070406703154325218596907286153774239966573217337338531397877590105265375881807418397849066446255247192500866347459462465131

2025-04-16T21:57:13

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.382847

[ [ -0.0017730799736455083, -0.016921859234571457, -0.12975138425827026 ], [ -0.16829873621463776, 0.05398279055953026, 0.0074669900350272655 ], [ 0.054269131273031235, -0.1195550262928009, -0.13505980372428894 ], [ -0.005460809916257858, -0.0784338116645813, 0.010964799672365189 ], [ -0.07722319662570953, -0.010276120156049728, -0.12895138561725616 ], [ -0.03898017108440399, -0.07527651637792587, 0.05158054083585739 ], [ -0.06806293874979019, 0.015366660431027412, -0.1462090015411377 ], [ 0.12611143290996552, 0.08049788326025009, 0.06724446266889572 ], [ 0.050624120980501175, 0.04292400926351547, -0.07402855157852173 ], [ 0.018049439415335655, 0.12258654087781906, 0.1035875603556633 ], [ 0.01002724003046751, 0.02378900907933712, -0.08567836880683899 ], [ -0.07522808015346527, -0.03052036091685295, 0.13768695294857025 ], [ -0.10399185121059418, 0.017601219937205315, 0.006870559882372618 ], [ -0.02515064924955368, 0.012242539785802364, 0.12723541259765625 ], [ -0.09490945935249329, 0.0646907165646553, 0.008865529671311378 ], [ 0.0420302115380764, -0.1217610090970993, 0.05353517830371857 ], [ 0.03147457167506218, 0.05959782004356384, 0.11518952995538712 ], [ 0.010119330137968063, 0.07169196754693985, 0.05609210953116417 ], [ 0.10305283218622208, 0.08679887652397156, -0.03014327958226204 ], [ -0.06267199665307999, 0.13098609447479248, 0.07484173029661179 ], [ 0.13220034539699554, 0.05136667937040329, -0.0933283194899559 ], [ 0.09664046764373779, -0.008813819848001003, 0.12112396955490112 ], [ -0.009463760070502758, 0.06436975300312042, -0.03661062940955162 ], [ 0.033801909536123276, -0.09675814211368561, 0.1830778270959854 ], [ 0.13322749733924866, -0.06401243060827255, -0.14718115329742432 ], [ -0.006347570102661848, -0.13091187179088593, 0.1638879030942917 ], [ -0.017028549686074257, -0.03202816843986511, -0.17507995665073395 ], [ -0.07870706915855408, -0.044986970722675323, 0.1100645363330841 ], [ -0.029123380780220032, -0.0025496999733150005, -0.1357131451368332 ], [ -0.002197090070694685, -0.049016229808330536, 0.006050230003893375 ], [ -0.017753800377249718, 0.0030863499268889427, -0.11510699987411499 ], [ 0.04072459042072296, -0.019757209345698357, 0.027470430359244347 ] ]

[ [ -6.78724479675293, -0.04730299860239029, -0.0712990015745163 ], [ -0.04730299860239029, -6.766030788421631, 0.28596600890159607 ], [ -0.0712990015745163, 0.28596600890159607, -4.989678859710693 ] ]

true

null

0.209851

0.137057

null

CO_5438980967255488780701850

5438980967255488780701850027123323431842279137020651781234575407755299693025354598185128184784405941428246238594565805404180853423955426581487929421851336

6531775804618531183104873067873919611115052581861748062809928406703682403868969900265133589034895514805262152133094875994746889631428903194462811003312395

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 11.714559555053711 ] ]

[ [ 2.2574710845947266, 0.027442999184131622, 11.691113471984863 ], [ 2.294271945953369, 8.989543914794922, 4.50732421875 ], [ 2.2160019874572754, 4.553810119628906, 0.020654000341892242 ], [ 2.249669075012207, 4.5324602127075195, 4.524353981018066 ], [ 6.774145126342773, 8.991752624511719, 11.701141357421875 ], [ 6.792859077453613, 0.03440000116825104, 4.489833831787109 ], [ 6.77470588684082, 4.523146152496338, 0.0009769999887794256 ], [ 6.718433856964111, 4.480731964111328, 4.5248260498046875 ], [ 2.2225821018218994, 2.244791030883789, 2.246005058288574 ], [ 2.228524923324585, 2.171030044555664, 6.766476154327393 ], [ 2.2472610473632812, 6.741613864898682, 2.2704379558563232 ], [ 2.2921290397644043, 6.781871795654297, 6.757627964019775 ], [ 6.780955791473389, 2.2257590293884277, 2.2280209064483643 ], [ 6.783651828765869, 2.240878105163574, 6.759875774383545 ], [ 6.7914719581604, 6.739249229431152, 2.243730068206787 ], [ 6.733479976654053, 6.819995880126953, 6.7987751960754395 ], [ 0.006144000217318535, 8.99022102355957, 2.17618989944458 ], [ 9.009631156921387, 8.959650993347168, 6.7996439933776855 ], [ 8.964900016784668, 4.481636047363281, 2.2613489627838135 ], [ 0.04346099868416786, 4.454809188842773, 6.795969009399414 ], [ 4.464539051055908, 8.995294570922852, 2.260699987411499 ], [ 4.486050128936768, 0.029906999319791794, 6.760232925415039 ], [ 4.508349895477295, 4.471211910247803, 2.2487199306488037 ], [ 4.480926990509033, 4.541103839874268, 6.73206901550293 ], [ 8.9497652053833, 2.2944469451904297, 11.688119888305664 ], [ 0.01613299921154976, 2.2799019813537598, 4.462862968444824 ], [ 0.01874300092458725, 6.771249771118164, 0.011994999833405018 ], [ 0.012915999628603458, 6.771811008453369, 4.501771926879883 ], [ 4.517663955688477, 2.2598910331726074, 0.013691999949514866 ], [ 4.493107795715332, 2.2646780014038086, 4.52128791809082 ], [ 4.513311862945557, 6.750816822052002, 0.01361900009214878 ], [ 4.524738788604736, 6.775291919708252, 4.498685836791992 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4940771671647525335431193

4940771671647525335431193185185981945243753560884992232243507518654070344575752777608920716197865064170087239069568282878986863215600636842231139145259473

2025-04-16T21:43:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.479336

[ [ -0.17774264514446259, 1.3216732740402222, 1.7705981731414795 ], [ -0.19405584037303925, 0.21226443350315094, 0.010792509652674198 ], [ 0.20263619720935822, -0.4510904848575592, -0.19318202137947083 ], [ 0.08847037702798843, -0.14387448132038116, -0.08662460744380951 ], [ 0.28447747230529785, -0.043846070766448975, 0.6616566777229309 ], [ -0.2999456524848938, -0.348074734210968, 0.16396935284137726 ], [ -0.28216099739074707, -0.03880377113819122, 0.27426934242248535 ], [ 0.3213576376438141, 0.2207886427640915, -0.21556943655014038 ], [ 0.23130227625370026, 0.2790590226650238, -0.2574039101600647 ], [ 0.16175785660743713, 0.7268954515457153, -0.2716439366340637 ], [ 0.08185811340808868, 0.03187735006213188, -0.12918686866760254 ], [ -0.44711369276046753, -0.488305002450943, 0.1583077758550644 ], [ 0.42084330320358276, -0.08241253346204758, -0.37220847606658936 ], [ -0.021944880485534668, -0.2826485335826874, 0.02570890076458454 ], [ -1.4716829061508179, -0.6301406025886536, -1.4257391691207886 ], [ 0.5815683603286743, -0.2924814522266388, -0.8236464262008667 ], [ 0.5203734040260315, 0.009119980037212372, 0.7099079489707947 ] ]

[ [ 8.24512767791748, 0.4830400049686432, 2.1820249557495117 ], [ 0.4830400049686432, 9.9251127243042, 4.327532768249512 ], [ 2.1820249557495117, 4.327532768249512, 17.9443416595459 ] ]

true

null

2.216626

0.72212

null

CO_1143292416249740621740681

1143292416249740621740681271667994900433156502188953044466948769263855032634963732973590547279459387790216844490163978157900492221515094038864528139104779

6537599481872782430541377811566622018217314173489403829477621541760798547210307760195126485995313944177095927495359172302850294772278484542037897452738917

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.03015900030732155, 2.0815908908843994, 2.6721079349517822 ], [ 0.0951789990067482, 5.506449222564697, 0.00913000013679266 ], [ 3.101771116256714, 1.973605990409851, 2.6277310848236084 ], [ -1.6227459907531738, 2.85025691986084, 0.0527070015668869 ], [ -1.5122489929199219, 4.525862216949463, 2.61860990524292 ], [ 1.6759389638900757, 2.863095998764038, 10.226696014404297 ], [ 1.6157790422439575, 4.668436050415039, 2.599324941635132 ], [ 3.0954809188842773, 5.497639179229736, 5.1793951988220215 ], [ -0.08413799852132797, 1.8566169738769531, 7.669650077819824 ], [ -0.07280799746513367, 5.35529088973999, 5.1476311683654785 ], [ 3.1862199306488037, 1.8128269910812378, 7.7516961097717285 ], [ -1.5184179544448853, 2.835577964782715, 5.127766132354736 ], [ -1.5111340284347534, 4.5523481369018555, 7.6037421226501465 ], [ 1.6585149765014648, 2.745954990386963, 5.133770942687988 ], [ 1.5058720111846924, 4.50485897064209, 7.470431804656982 ], [ 0.25254198908805847, 0.4290739893913269, 1.06175696849823 ], [ 2.9377529621124268, 5.170648097991943, 9.177851676940918 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP2_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4947106234156793056943667

4947106234156793056943667433297797980664163024559548238245557657550876532448854190955274681214291813360389405828173247525560106319120915570960966533838565

2025-04-16T15:09:29

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

24.41073

[ [ -0.0027422800194472075, 0.013514540158212185, 4.64886474609375 ], [ -0.03784907981753349, -0.0497346892952919, 1.7748650312423706 ], [ -0.003371109953150153, -0.004858420230448246, 4.508976936340332 ], [ 0.13395647704601288, -0.6096407771110535, 1.8932782411575317 ], [ -0.05832739174365997, -0.011062259785830975, 4.543910026550293 ], [ -0.2721899747848511, -0.14400812983512878, 2.1735312938690186 ], [ 0.02237161062657833, 0.06782995909452438, 4.648094654083252 ], [ 0.13156954944133759, 0.12470018118619919, 2.040203809738159 ], [ 0.3427806794643402, -0.13306914269924164, -1.865785002708435 ], [ 0.025459779426455498, 0.014501400291919708, -4.599040508270264 ], [ -0.023070519790053368, 0.47736838459968567, -1.9977588653564453 ], [ -0.018820559605956078, 0.02891542948782444, -4.40250825881958 ], [ -0.19545063376426697, 0.16571159660816193, -2.2950358390808105 ], [ 0.03808344900608063, 0.020297350361943245, -4.731964111328125 ], [ -0.023215660825371742, -0.007892400026321411, -1.5322633981704712 ], [ -0.059185341000556946, 0.04743877053260803, -4.807396411895752 ] ]

[ [ 79.62438201904297, -0.14155800640583038, -0.1226779967546463 ], [ -0.14155800640583038, 81.71688842773438, -0.31478700041770935 ], [ -0.1226779967546463, -0.31478700041770935, 99.24777221679688 ] ]

true

null

4.807995

3.293954

null

CO_1143299199266988805745208

11432991992669888057452088843352744940148329240314190754733935223082826020328895406428111469334556454102529735726131512429034159700260984190819756017300919

759921865929539863324569589897653171186428409381064092382154105668055505077532372136082656060898611590200148089763423319349529105700193449305452127258212

[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 0, 0, 7.290387153625488 ] ]

[ [ 1.593140959739685, -0.9064339995384216, 3.953195095062256 ], [ 1.6115549802780151, -0.9310280084609985, 1.8367300033569336 ], [ 3.1656839847564697, 1.863144040107727, 3.974091053009033 ], [ 3.183008909225464, 1.8495060205459595, 1.8457720279693604 ], [ 3.191575050354004, -3.688767910003662, 3.957489013671875 ], [ 3.1994850635528564, -3.662813901901245, 1.8299720287322998 ], [ 4.785231113433838, -0.9111459851264954, 3.9651339054107666 ], [ 4.75767183303833, -0.9318010210990906, 1.8463469743728638 ], [ 1.5776389837265015, 0.9147300124168396, 1.282755970954895 ], [ 1.5790300369262695, 0.8790320158004761, 6.452276229858398 ], [ 3.18107008934021, 3.672800064086914, 1.294057011604309 ], [ 3.2033300399780273, 3.6904079914093018, 6.448821067810059 ], [ 3.19425106048584, -1.8522429466247559, 1.271818995475769 ], [ 3.1965270042419434, -1.8455229997634888, 6.448422908782959 ], [ 4.793276786804199, 0.909857988357544, 1.2830679416656494 ], [ 4.764256000518799, 0.9502800107002258, 6.467207908630371 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_5_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_4945326637046939990310976

4945326637046939990310976003812800175511042098975273364698888429900515154502047475459128479105800110651270366294597692690056920096403749672242224194360620

2025-04-16T20:21:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-32.675957

[ [ 0.03610431030392647, -0.08882596343755722, 0.020428279414772987 ], [ -0.19270126521587372, 0.14286334812641144, 0.05330384150147438 ], [ 0.3547443151473999, -0.3634280264377594, -0.04895814135670662 ], [ -0.011535719968378544, -0.24032270908355713, -0.044490180909633636 ], [ -0.1815132200717926, 0.356433629989624, 0.12856416404247284 ], [ -0.18941545486450195, -0.369165301322937, -0.03784964978694916 ], [ -0.21608321368694305, -0.0965370163321495, -0.010488850064575672 ], [ 0.5075482130050659, 0.2400539070367813, -0.24204015731811523 ], [ 0.3446827530860901, -0.21456868946552277, -0.02310457080602646 ], [ 0.16918611526489258, 0.9027639627456665, -0.14116376638412476 ], [ 0.14296944439411163, 0.07450412958860397, -0.30298498272895813 ], [ -0.47483891248703003, -0.4659191966056824, -0.04292565956711769 ], [ -0.20166723430156708, 0.18173451721668243, 0.20890136063098907 ], [ -0.12768109142780304, 0.16575266420841217, 0.0007649700273759663 ], [ -0.4086672067642212, 0.1290387064218521, 0.08361803740262985 ], [ 0.4440641403198242, -0.6673830151557922, -0.2842038869857788 ], [ -0.24351800978183746, -0.06255564093589783, 0.7814037203788757 ], [ -0.18123586475849152, 0.4381507635116577, -0.28749990463256836 ], [ 0.27723753452301025, 0.10502290725708008, -0.05595492944121361 ], [ -0.49748408794403076, 0.3890524208545685, -0.19893667101860046 ], [ 0.24776001274585724, 0.010466690175235271, 0.06784497201442719 ], [ 0.20810052752494812, -0.3900519013404846, 0.02390988916158676 ], [ -0.20957428216934204, 0.10924696922302246, 0.0023860600776970387 ], [ 0.4035271108150482, -0.28632521629333496, 0.34947046637535095 ] ]

[ [ -3.3584580421447754, -0.5877619981765747, 0.2220730036497116 ], [ -0.5877619981765747, -2.2371089458465576, -0.22672800719738007 ], [ 0.2220730036497116, -0.22672800719738007, 6.737480163574219 ] ]

true

null

0.929265

0.452066

null

CO_1870679422711154109028996

1870679422711154109028996503892114804308086396891955330967039597516638282217078250421064141518706254850327982058439587656132700177945677131359251871173732

13354367050576255769431152024604546223502352349031908831388266326589665849147682702029675040208453418310316943568240017148908175600623605926654145468058910

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 0 ], [ 3.2112441062927246, -1.8540120124816895, -19.869834899902344 ] ]

[ [ 0.03995899856090546, 0.13889600336551666, -0.08744700253009796 ], [ -1.4295099973678589, 4.596439838409424, -7.647201061248779 ], [ 4.713232040405273, 1.1162099838256836, -19.79073715209961 ], [ -3.2091119289398193, 1.974194049835205, -7.595004081726074 ], [ 0.061174001544713974, 5.555952072143555, -0.031098999083042145 ], [ 1.7480679750442505, 4.76566219329834, -7.745009899139404 ], [ 1.6678999662399292, 1.0168910026550293, -19.86393165588379 ], [ -0.08380600064992905, 1.812391996383667, -7.627188205718994 ], [ -0.017382999882102013, -0.029810000211000443, -5.169719219207764 ], [ 1.5970849990844727, -1.135056972503662, -12.8101806640625 ], [ 1.6677830219268799, 2.7486488819122314, -5.107231140136719 ], [ 3.390238046646118, 1.9279659986495972, -12.833168983459473 ], [ -3.077500104904175, -0.061170998960733414, -5.225121974945068 ], [ -1.4411619901657104, -0.9272819757461548, -12.820917129516602 ], [ -1.4490690231323242, 2.7467479705810547, -5.165702819824219 ], [ 0.019892999902367592, 2.06612491607666, -12.689521789550781 ], [ 0.09998700022697449, 1.8122080564498901, -2.84049391746521 ], [ 1.683195948600769, 0.8171079754829407, -10.12759017944336 ], [ 1.5515409708023071, 4.6005330085754395, -2.5856990814208984 ], [ 3.4324400424957275, 3.587606906890869, -10.124784469604492 ], [ -3.247627019882202, 1.8426109552383423, -2.5673110485076904 ], [ -1.5616300106048584, 1.058495044708252, -10.250021934509277 ], [ -1.5147900581359863, 4.5537919998168945, -2.6313610076904297 ], [ 0.05475800111889839, 3.8681681156158447, -10.32339859008789 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_4_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_1008499663324227040669767

10084996633242270406697676495813201671740539480714757981694772050580079518859615478696550441743784359577152956702819248466299231002378151549260650553430313

2025-04-16T18:52:40

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-35.098152

[ [ -0.01868255063891411, -0.3109598159790039, -0.29154378175735474 ], [ -0.010378330014646053, 0.09106679260730743, 0.15699619054794312 ], [ 0.0471789613366127, -0.5309118032455444, -0.369796484708786 ], [ 0.005897560156881809, -0.09543070197105408, 0.08742813766002655 ], [ -0.14122046530246735, -0.09671121835708618, -0.1196848526597023 ], [ -0.035427480936050415, -0.17759011685848236, 0.036477088928222656 ], [ -0.157485231757164, -0.3406234383583069, -0.1502603441476822 ], [ 0.31554216146469116, 0.13655154407024384, -0.060011401772499084 ], [ 0.17671537399291992, -0.1122434213757515, 0.06988909095525742 ], [ 0.18418830633163452, 0.7779860496520996, 0.3442629277706146 ], [ 0.09727609902620316, 0.02864626981317997, -0.09731236100196838 ], [ -0.11065433919429779, 0.10987929999828339, 0.4345780313014984 ], [ -0.12207295000553131, 0.10181006789207458, 0.15629689395427704 ], [ 0.0494413785636425, 0.42333582043647766, 0.3495916426181793 ], [ -0.2134992480278015, 0.07369361072778702, 0.12089718133211136 ], [ 0.3266463279724121, -0.013085920363664627, 0.12936893105506897 ], [ -0.16943509876728058, -0.07067938148975372, 0.2052340805530548 ], [ -0.13798247277736664, 0.2026619166135788, -0.23855681717395782 ], [ 0.09368359297513962, 0.027408480644226074, -0.22962935268878937 ], [ -0.32811954617500305, 0.15582743287086487, -0.19600774347782135 ], [ 0.07144574820995331, -0.021670600399374962, -0.16030478477478027 ], [ 0.05089157819747925, -0.19904428720474243, -0.07744026184082031 ], [ -0.1692998856306076, 0.0050979298539459705, -0.21397443115711212 ], [ 0.19533778727054596, -0.1649986058473587, 0.11351677030324936 ] ]

[ [ -0.49702900648117065, -0.8335970044136047, 1.429819941520691 ], [ -0.8335970044136047, 1.2136019468307495, 1.4006520509719849 ], [ 1.429819941520691, 1.4006520509719849, 8.025371551513672 ] ]

true

null

0.870462

0.326571

null

CO_6206447051864283146857923

6206447051864283146857923978347265214852995233498839415179933724377518526745871005718547121717795751922348425730342170872173257971921054380031969068733897

9060817556094647840631334446329057154271118398685488819721392290041680536721087744539705920702191314244412025642186102738340160890052018945086778982039590

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 0 ], [ 7.7965898513793945, -1.8540120124816895, -15.2844877243042 ] ]

[ [ 0.004468000028282404, 0.03661299869418144, -0.1173119992017746 ], [ 4.884509086608887, 4.620030879974365, -7.697636127471924 ], [ 1.5481200218200684, 2.845777988433838, -0.052390001714229584 ], [ 3.2104299068450928, 1.9099270105361938, -7.673418998718262 ], [ 0.019728999584913254, 5.531839847564697, -0.09877900034189224 ], [ -1.5502870082855225, -0.8613669872283936, -7.726620197296143 ], [ -1.585345983505249, 2.8019700050354004, -0.07717099785804749 ], [ -0.051940999925136566, 1.8346869945526123, -7.675979137420654 ], [ 0.02387700043618679, -0.0011490000179037452, -5.158926963806152 ], [ 1.6445510387420654, -1.0081100463867188, -12.759074211120605 ], [ 1.6655000448226929, 2.769289970397949, -5.1249871253967285 ], [ 3.341609001159668, 1.9211859703063965, -12.771072387695312 ], [ -3.1119070053100586, -0.02575399912893772, -5.185294151306152 ], [ 4.92826509475708, -0.9081349968910217, -12.769715309143066 ], [ -1.492095947265625, 2.766132116317749, -5.162197113037109 ], [ 6.462376117706299, 1.9772330522537231, -12.714507102966309 ], [ 0.12369100004434586, 1.8636980056762695, -2.679410934448242 ], [ 1.7184799909591675, 0.8954399824142456, -10.156617164611816 ], [ 1.654407024383545, 4.641693115234375, -2.55741810798645 ], [ 3.3890790939331055, 3.676136016845703, -10.161639213562012 ], [ -3.1552650928497314, 1.8722649812698364, -2.5567209720611572 ], [ 4.905110836029053, 1.0117319822311401, -10.213769912719727 ], [ -1.4867140054702759, 4.625763893127441, -2.576180934906006 ], [ 6.506246089935303, 3.8024051189422607, -10.253339767456055 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_11_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_1008632853046373870367099

10086328530463738703670998515857295345010004248496825990298081213012916813416611811002791050910517675309273842141575316043611918408106551669946886318198997

2025-04-16T21:51:46

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.755565

[ [ -0.3943728506565094, 0.011683089658617973, -0.08774837106466293 ], [ -0.31390243768692017, 0.31345078349113464, 0.6133182048797607 ], [ -0.8649370074272156, -0.1212678998708725, 0.04606959968805313 ], [ 0.04970064014196396, -0.562735915184021, -0.2115192711353302 ], [ 0.5150189995765686, 0.3971097469329834, 0.1855936050415039 ], [ -0.06600423902273178, 0.9523605108261108, 0.4059247374534607 ], [ 0.4613071382045746, 0.2130565196275711, -0.41845694184303284 ], [ -0.23092809319496155, -0.7740786671638489, 0.40193015336990356 ], [ 0.3121848404407501, 0.06419449299573898, -0.24070094525814056 ], [ 0.3332342207431793, 0.2190367579460144, -0.11382649838924408 ], [ -0.051278989762067795, 0.14355216920375824, -0.17877009510993958 ], [ 0.23685559630393982, -0.8052937984466553, -0.6170791983604431 ], [ 0.16261717677116394, 0.0017195900436490774, 0.17427796125411987 ], [ 0.25717654824256897, 0.993937611579895, -0.19542106986045837 ], [ 0.14393000304698944, -0.4887213110923767, 0.10974247008562088 ], [ -0.550596296787262, -0.557977557182312, 0.12666580080986023 ] ]

[ [ 48.06589126586914, 7.722297191619873, 1.0328010320663452 ], [ 7.722297191619873, 51.13153076171875, 0.6589319705963135 ], [ 1.0328010320663452, 0.6589319705963135, 37.30891418457031 ] ]

true

null

1.045103

0.662668

null

CO_3475392134638333938631338

3475392134638333938631338072043849319712467983511195019800790308467875248298765314022757728239569678502953025120016506849025692620922071317061670429737310

3717596096675517529481376058073427045772355800666143730447757093799175911642995059532552261595261368776886839780291879272890170565055726435396226110170508

[ [ 5.007262229919434, 0, 0 ], [ -0.952800989151001, 4.915774822235107, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 2.771512985229492, 1.5770560503005981, 4.886381149291992 ], [ 2.9194140434265137, 1.4628759622573853, 10.024750709533691 ], [ 2.488379955291748, 4.096752166748047, 3.602062940597534 ], [ 2.3713560104370117, 3.9908549785614014, 8.833024024963379 ], [ 0.7354779839515686, 0.24303999543190002, 3.456623077392578 ], [ 0.6859269738197327, 0.20849399268627167, 8.756813049316406 ], [ -0.008573000319302082, 2.662869930267334, 3.751616954803467 ], [ 0.05968400090932846, 2.715167999267578, 8.6624755859375 ], [ 0.289016991853714, 1.5975420475006104, 0.9902700185775757 ], [ 0.23796500265598297, 1.4849989414215088, 6.196786880493164 ], [ 1.122501015663147, 4.108349800109863, 1.1176940202713013 ], [ 1.1368080377578735, 4.170290946960449, 6.283788204193115 ], [ 2.779690980911255, 1.6800340414047241, 2.233618974685669 ], [ 2.763554096221924, 1.4514329433441162, 7.499689102172852 ], [ 3.6174240112304688, 3.9907689094543457, 0.8558700084686279 ], [ 3.6813459396362305, 3.885690927505493, 6.167245864868164 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_3_237_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1006844866582386251108725

10068448665823862511087253251141093787115574614860618625628478349704614924953455319613093161960969418224101688372255938297676719067776454906649350153310069

2025-04-16T19:02:23

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-29.220272

[ [ 0.034962959587574005, -0.29425379633903503, 0.08541721850633621 ], [ -0.015101060271263123, -0.2186075747013092, 0.16373099386692047 ], [ 0.5145323872566223, -0.7496044635772705, 0.16054154932498932 ], [ 0.30494144558906555, -0.4420584440231323, 0.1677057445049286 ], [ -0.6357477903366089, 0.8091732859611511, 0.05130584165453911 ], [ -0.45177528262138367, -0.5281524658203125, -0.22001858055591583 ], [ -0.3854135274887085, -0.09838630259037018, -0.06171043962240219 ], [ 0.6430786848068237, 0.6212442517280579, -0.36058124899864197 ], [ 0.3330361843109131, -0.5872330069541931, 0.052835360169410706 ], [ 0.3840049207210541, 0.2633228302001953, 0.5226712226867676 ], [ 0.5687127709388733, -0.07691024988889694, -0.39866533875465393 ], [ 0.16064150631427765, -0.5895968675613403, 0.2255914807319641 ], [ -0.6990888118743896, 0.41764283180236816, 0.06816895306110382 ], [ -0.3907759487628937, 0.35170355439186096, -0.04518267139792442 ], [ -0.5798102021217346, 0.383291631937027, 0.1697654277086258 ], [ 0.3078136146068573, -0.383714497089386, -0.5061003565788269 ], [ -0.2492581605911255, -0.2121342420578003, 1.2068805694580078 ], [ -0.1517365574836731, 0.28423401713371277, -0.44185295701026917 ], [ 0.5774552822113037, -0.07713527232408524, -0.2703474164009094 ], [ 0.15785814821720123, 0.21971793472766876, -0.37541815638542175 ], [ -0.06719393283128738, 0.2175874263048172, -0.2531132698059082 ], [ -0.2991827130317688, -0.030924519523978233, -0.13738873600959778 ], [ -0.21517162024974823, 0.4386463165283203, -0.16987904906272888 ], [ 0.1531805843114853, 0.28219494223594666, 0.3656611442565918 ] ]

[ [ -16.36347007751465, -0.6007909774780273, 0.22704100608825684 ], [ -0.6007909774780273, -8.034850120544434, 0.5741429924964905 ], [ 0.22704100608825684, 0.5741429924964905, -3.293442964553833 ] ]

true

null

1.250476

0.636025

null

CO_3892780970936427466136639

3892780970936427466136639881502041822130187879569427322081612038273179994637503393193525049377906338102795368734614797970741496445927456135967581506922091

2037328374380745018466901702323217102397726759476089801570809317406994100058281902697251486964349299637563624100328464489883179343964905592128543176414203

[ [ -8.349242210388184, 0, 0 ], [ 4.174620151519775, 5.562042236328125, 0 ], [ 4.174616813659668, -1.8540120124816895, -15.2844877243042 ] ]

[ [ 0.0497249998152256, 0.14519399404525757, -0.16909800469875336 ], [ 6.048472881317139, 4.483211994171143, -7.7005791664123535 ], [ 5.660332202911377, 1.1108499765396118, -15.159228324890137 ], [ 3.28245210647583, 1.9483040571212769, -7.57191276550293 ], [ -3.2690789699554443, 0.05414799973368645, -0.08670199662446976 ], [ -1.5015699863433838, -0.6411949992179871, -7.723620891571045 ], [ -1.573256015777588, 2.9090099334716797, -0.07984399795532227 ], [ -0.19166399538516998, 1.8151450157165527, -7.612154006958008 ], [ -0.06539999693632126, -0.09123300015926361, -5.144092082977295 ], [ 1.610502004623413, -1.3470560312271118, -12.645744323730469 ], [ 1.720553994178772, 2.6562490463256836, -5.064043045043945 ], [ 3.596395969390869, 1.9478050470352173, -12.743809700012207 ], [ -3.1367549896240234, 0.004029999952763319, -5.347683906555176 ], [ -1.489259958267212, -0.8507819771766663, -12.8891019821167 ], [ -1.4146310091018677, 2.765486001968384, -5.207115173339844 ], [ -0.0658549964427948, 2.2306430339813232, -12.649301528930664 ], [ 0.15107999742031097, 1.751554012298584, -2.938688039779663 ], [ 1.718345046043396, 0.6855800151824951, -10.048530578613281 ], [ 1.5939509868621826, 4.453470230102539, -2.5753591060638428 ], [ 3.675579071044922, 3.411578893661499, -10.084096908569336 ], [ -3.3775269985198975, 1.9034080505371094, -2.55326509475708 ], [ -1.6667629480361938, 1.202826976776123, -10.248570442199707 ], [ -1.499081015586853, 4.59132719039917, -2.6048429012298584 ], [ -0.022885000333189964, 4.043700218200684, -10.35727596282959 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_0_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1007158720306582445031096

10071587203065824450310966881388612019736331214499443288083041256607057008549394282845837504539813794247196391413508684283179198314552736414310418257621172

2025-04-16T20:28:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.0158

[ [ 0.26902955770492554, -0.15800103545188904, 0.16371797025203705 ], [ -0.6823004484176636, 0.1054828092455864, -0.614075243473053 ], [ 0.3631744384765625, -0.4543245732784271, -0.06430116295814514 ], [ -0.1486462652683258, -0.3136918544769287, -0.5428174734115601 ], [ -0.13820239901542664, 0.04402381181716919, 0.24609045684337616 ], [ -0.19774186611175537, -0.29825636744499207, -0.2863849401473999 ], [ -0.18123269081115723, 0.08590246737003326, 0.18594087660312653 ], [ 0.42931103706359863, 0.2941872775554657, -0.26226702332496643 ], [ 0.2567576766014099, 0.18110518157482147, 0.15216487646102905 ], [ -0.21935874223709106, 0.37040936946868896, -0.3337046802043915 ], [ 0.13597364723682404, 0.206577330827713, 0.22244544327259064 ], [ -0.41394615173339844, -0.09222441911697388, -0.054213739931583405 ], [ -0.27374106645584106, 0.11582064628601074, 0.6166993975639343 ], [ -0.22908824682235718, -0.025174349546432495, -0.09292850643396378 ], [ -0.23558145761489868, 0.2622700333595276, 0.6036742329597473 ], [ -0.18778744339942932, -0.3040204346179962, -0.4326660931110382 ], [ 0.2660991847515106, 0.44279226660728455, 1.122049331665039 ], [ -0.1801106035709381, 0.24011634290218353, -0.6357133388519287 ], [ 0.5291765332221985, 0.37090247869491577, 0.4351767599582672 ], [ -0.38210275769233704, 0.23855271935462952, -0.5113773345947266 ], [ 0.5131362080574036, 0.22717970609664917, 0.125604048371315 ], [ 0.23603807389736176, -0.11103224754333496, -0.206205815076828 ], [ -0.02536546066403389, 0.3001416027545929, 0.38964319229125977 ], [ 0.059191081672906876, -0.30459064245224, 0.3862442374229431 ], [ 0.6768726706504822, -0.13589948415756226, 0.12961852550506592 ], [ -0.16288171708583832, -0.4259696304798126, 0.17987559735774994 ], [ 0.0636243224143982, -0.3207857608795166, -0.16080185770988464 ], [ -0.2769468426704407, -0.22750316560268402, -0.12210387736558914 ], [ 0.039874348789453506, -0.06844928860664368, -0.013387849554419518 ], [ -0.06505432724952698, -0.10224270820617676, -0.45456457138061523 ], [ 0.1234973892569542, -0.055701300501823425, 0.22619931399822235 ], [ 0.03834652155637741, -0.08763241767883301, -0.39766058325767517 ] ]

[ [ 7.170720100402832, -0.6626499891281128, 7.721908092498779 ], [ -0.6626499891281128, 6.309484958648682, 2.9073710441589355 ], [ 7.721908092498779, 2.9073710441589355, 29.246877670288086 ] ]

true

null

1.23526

0.512717

null

CO_1249928223318293296045933

12499282233182932960459334301409366102773434370744202471046667947103737844054748045112889255838596994861565338917885461322611065045394432282109536790803012

4137357011201745074213297365278086037952207121422684530753341240384879364974919936686255885483970475689409523882945458063991552133700727263541843890027316

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 2.703360080718994, 0, 9.011199951171875 ] ]

[ [ 2.3362109661102295, 0.09709999710321426, 0.15290699899196625 ], [ 2.3843889236450195, 8.935894966125488, 4.490281105041504 ], [ 2.175110101699829, 4.671730041503906, 0.27509599924087524 ], [ 2.2378060817718506, 4.59471321105957, 4.5524210929870605 ], [ 6.876400947570801, 8.944130897521973, 0.21264100074768066 ], [ 6.880823135375977, 0.11776600033044815, 4.433868885040283 ], [ 6.870813846588135, 4.581092834472656, 0.2588149905204773 ], [ 6.626107215881348, 4.422614097595215, 4.562872886657715 ], [ 2.147944927215576, 2.229227066040039, 2.2382700443267822 ], [ 2.103404998779297, 1.948483943939209, 6.5310869216918945 ], [ 2.2349119186401367, 6.701340198516846, 2.328291893005371 ], [ 2.3349881172180176, 6.843232154846191, 6.535829067230225 ], [ 6.831761837005615, 2.1556220054626465, 2.184973955154419 ], [ 6.793248176574707, 2.2069900035858154, 6.542651176452637 ], [ 6.87080717086792, 6.695237159729004, 2.2422471046447754 ], [ 6.602901935577393, 6.9821391105651855, 6.660254955291748 ], [ 9.040289878845215, 8.945381164550781, 2.0098628997802734 ], [ 8.937264442443848, 8.823969841003418, 6.635953903198242 ], [ 8.855836868286133, 4.428149223327637, 2.30115008354187 ], [ 9.103911399841309, 4.318892002105713, 6.6335530281066895 ], [ 4.369458198547363, 8.959102630615234, 2.2904000282287598 ], [ 4.380850791931152, 0.10843600332736969, 6.5236711502075195 ], [ 4.514317989349365, 4.387732028961182, 2.2542080879211426 ], [ 4.368465900421143, 4.625148773193359, 6.473567008972168 ], [ 8.858892440795898, 2.4162559509277344, 0.15254400670528412 ], [ 9.067730903625488, 2.338918924331665, 4.3490800857543945 ], [ 0.12147500365972519, 6.79672908782959, 0.25869300961494446 ], [ 9.04987907409668, 6.8018479347229, 4.4835357666015625 ], [ 4.60250997543335, 2.28023099899292, 0.26910901069641113 ], [ 4.457996845245361, 2.2919399738311768, 4.54330587387085 ], [ 4.597350120544434, 6.722239971160889, 0.2908500134944916 ], [ 4.578939914703369, 6.818113803863525, 4.462411880493164 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_10_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1007296963975483644265458

10072969639754836442654582161374365325692329382337546965563720805531826641623059488744728389529346830729322075853167165570925272831817884602730981771867903

2025-04-16T21:37:17

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.694078

[ [ -0.014172130264341831, 0.0621895007789135, 0.06632722169160843 ], [ -0.8243665099143982, 0.2865630090236664, 0.04597799852490425 ], [ 0.6449694633483887, -0.3450814187526703, -0.3200235366821289 ], [ 0.056320611387491226, -0.5465939044952393, 0.16032135486602783 ], [ -0.37376394867897034, 0.6063531637191772, 0.07646665722131729 ], [ -0.1762968748807907, -0.552259087562561, -0.010768409818410873 ], [ -0.08679468184709549, -0.6232983469963074, 0.3209269642829895 ], [ 0.489370733499527, 0.6623308658599854, -0.25511038303375244 ], [ 0.8655738830566406, -0.14671024680137634, 0.16077826917171478 ], [ 0.4956189692020416, 1.464851975440979, -0.20008741319179535 ], [ 0.34029626846313477, -0.1020624116063118, 0.02119825966656208 ], [ -1.0818116664886475, -0.40069103240966797, -0.22736452519893646 ], [ -0.027352500706911087, 0.34461528062820435, 0.20297561585903168 ], [ -0.24645255506038666, 0.3787592649459839, -0.0781385526061058 ], [ -0.6555510759353638, 0.20692561566829681, 0.11731381714344025 ], [ 0.5943964719772339, -1.2958799600601196, -0.08078189939260483 ] ]

[ [ 49.07793426513672, 6.704301834106445, 0.50627601146698 ], [ 6.704301834106445, 51.39719772338867, 0.6539610028266907 ], [ 0.50627601146698, 0.6539610028266907, 36.69520950317383 ] ]

true

null

1.559315

0.760621

null

CO_3951728964616851518033228

395172896461685151803322877934696947142720304354518196767746231646956954962373077735961116828481991297393537683935210274352273623880133468856364006987928

630434007831053387521110954306871896231885992292940777858435447729794532198169160133811256864996203745982129395639434565264654600921976642722774805524939

[ [ 5.007262229919434, 0, 0 ], [ -0.952800989151001, 4.915774822235107, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 2.728408098220825, 1.713597059249878, 4.867740154266357 ], [ 2.950350046157837, 1.4462100267410278, 10.076770782470703 ], [ 2.3247549533843994, 4.192286968231201, 3.6424779891967773 ], [ 2.394918918609619, 4.0263190269470215, 8.780450820922852 ], [ 0.7422760128974915, 0.2530510127544403, 3.5854029655456543 ], [ 0.7843000292778015, 0.3394710123538971, 8.833359718322754 ], [ 0.006467999890446663, 2.7297708988189697, 3.491513967514038 ], [ -0.06356599926948547, 2.683501958847046, 8.785673141479492 ], [ 0.20995500683784485, 1.4736839532852173, 0.9759089946746826 ], [ 0.21903400123119354, 1.3976670503616333, 6.181095123291016 ], [ 1.1826729774475098, 4.078863143920898, 0.9994649887084961 ], [ 1.2412899732589722, 4.10079288482666, 6.226960182189941 ], [ 2.701996088027954, 1.6155810356140137, 2.244379997253418 ], [ 2.814316987991333, 1.5326989889144897, 7.469275951385498 ], [ 3.738205909729004, 3.7910408973693848, 0.9166979789733887 ], [ 3.6760919094085693, 3.9516849517822266, 6.24151611328125 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_3_237_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1009203631878438824480821

10092036318784388244808214373091112285863846679988690943001466208647761844198696447845700223500523143280569705983074380178526530929252353479481602061731876

2025-04-16T17:38:31

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.252461

[ [ -0.4542335569858551, 0.16310471296310425, -0.14038482308387756 ], [ -0.09469781816005707, 0.04818176105618477, -0.08780145645141602 ], [ 3.9362800121307373, 4.281600475311279, -4.454021453857422 ], [ 0.07219190895557404, -0.06122379004955292, -0.1852981448173523 ], [ -1.1440619230270386, -3.3816707134246826, -2.3643245697021484 ], [ -5.591966152191162, 1.9067211151123047, 13.938294410705566 ], [ -0.11970841884613037, 0.0704629197716713, -0.002738269977271557 ], [ 0.13414038717746735, 0.08558004349470139, -0.04274684935808182 ], [ 0.03473180904984474, -0.02359181083738804, 0.022522399201989174 ], [ 0.11185210943222046, 0.15176278352737427, -0.04296908155083656 ], [ -0.007564280182123184, 0.010212469846010208, 0.014486859552562237 ], [ -0.10946516692638397, 0.016773929819464684, -0.003776219906285405 ], [ -0.0018622500356286764, 0.040640611201524734, 0.05308831110596657 ], [ -0.0015719899674877524, -0.010681279934942722, 0.0781995877623558 ], [ -0.0419270284473896, 0.00974734965711832, 0.033049941062927246 ], [ 0.033348530530929565, -0.1588122397661209, -0.05951362103223801 ], [ 3.244497060775757, -3.14878249168396, -6.756123065948486 ] ]

[ [ 9.092351913452148, 4.994478225708008, -10.942305564880371 ], [ 4.994478225708008, 11.516023635864258, 1.592041015625 ], [ -10.942305564880371, 1.592041015625, 29.15202522277832 ] ]

true

null

15.138749

2.163053

null

CO_6354083773792012513483356

6354083773792012513483356617401342968813041921050885974722847033789592997909983448226779285804065054343379842400214783317200387427645073681834314562838239

6520037766489087519655737022514716604064375951944977819877547248741393948756270231176967175474330264941824705899583917443867597564409155344407035751949059

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.0019239999819546938, 0.01948999986052513, 10.247170448303223 ], [ 0.024898000061511993, 1.8390840291976929, 2.5668089389801025 ], [ 3.19907808303833, 0.049828000366687775, 10.257084846496582 ], [ 3.204498052597046, 1.8711459636688232, 2.5775339603424072 ], [ 4.8172831535339355, 2.7532570362091064, 10.244503021240234 ], [ -1.617272973060608, 4.664791107177734, 2.6334450244903564 ], [ 1.6122790575027466, 2.791537046432495, 0.0043219998478889465 ], [ 1.5755430459976196, 4.61630392074585, 2.5782310962677 ], [ 3.186544895172119, 5.553842067718506, 5.127869129180908 ], [ -0.018842000514268875, 1.7994639873504639, 7.700048923492432 ], [ -0.006711999885737896, 5.548169136047363, 5.1439971923828125 ], [ 3.2324509620666504, 1.8689340353012085, 7.69421911239624 ], [ -1.5924350023269653, 2.7622458934783936, 5.115879058837891 ], [ -1.5908950567245483, 4.624948024749756, 7.695880889892578 ], [ 1.6238269805908203, 2.7670819759368896, 5.126016139984131 ], [ 1.5852940082550049, 4.673593997955322, 7.721373081207275 ], [ -1.047003984451294, 4.462174892425537, 1.1856169700622559 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interOhB_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1009696104051904901920036

10096961040519049019200364730445535019736713672675754530898264403132969974478143602767521377318433027019620400095951593444989429976180423546078837360041950

2025-04-17T17:35:57

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.432159

[ [ -0.04949995130300522, -0.022335050627589226, 0.039337411522865295 ], [ -0.12063784897327423, 0.025145860388875008, -0.01812989078462124 ], [ -0.004824489820748568, -0.0628790408372879, -0.020048080012202263 ], [ -0.05154525861144066, -0.02921527996659279, -0.014088249765336514 ], [ 0.10234413295984268, 0.019569069147109985, 0.027600400149822235 ], [ 0.09580600261688232, -0.025020049884915352, -0.0017035099444910884 ], [ 0.10760091990232468, -0.018854379653930664, -0.02486030012369156 ], [ 0.1420760154724121, 0.022298509255051613, -0.0030712001025676727 ], [ -0.031668130308389664, 0.01257163006812334, -0.012946120463311672 ], [ -0.03642243891954422, 0.09222898632287979, 0.0031169899739325047 ], [ -0.046832289546728134, 0.005190880037844181, -0.019902890548110008 ], [ -0.08664421737194061, -0.022042399272322655, 0.011322559788823128 ], [ 0.10687240958213806, 0.013835320249199867, 0.008865839801728725 ], [ 0.09880077838897705, 0.019378459081053734, 0.020348690450191498 ], [ 0.10136528313159943, 0.01618935912847519, 0.021071530878543854 ], [ 0.12504130601882935, -0.0386209711432457, -0.044327329844236374 ], [ -0.12003704905509949, 0.024157270789146423, 0.055209480226039886 ], [ -0.13103918731212616, 0.036445919424295425, -0.04274187982082367 ], [ -0.1035180613398552, 0.03770064935088158, -0.005155589897185564 ], [ -0.12685617804527283, 0.05846235156059265, -0.039836108684539795 ], [ 0.10309357196092606, 0.022821510210633278, -0.02069929987192154 ], [ 0.09558258205652237, -0.013215660117566586, 0.008626139722764492 ], [ 0.04765370860695839, 0.026683440431952477, 0.0013354900293052197 ], [ 0.06476835906505585, -0.047541968524456024, 0.05909188836812973 ], [ -0.09434477239847183, -0.03781164065003395, 0.01959937997162342 ], [ -0.12377586215734482, -0.0645679384469986, 0.041392479091882706 ], [ -0.12950554490089417, -0.031903788447380066, -0.015190860256552696 ], [ -0.12865665555000305, -0.006467230152338743, 0.012517159804701805 ], [ 0.03708389028906822, 0.010621209628880024, -0.02448338083922863 ], [ 0.051898419857025146, -0.018965400755405426, -0.02005920000374317 ], [ 0.03768369182944298, 0.006315660197287798, 0.005462000146508217 ], [ 0.06811465322971344, -0.010176319628953934, -0.007658299989998341 ] ]

[ [ -4.950800895690918, -0.04722699895501137, -0.036740999668836594 ], [ -0.04722699895501137, -6.82662296295166, -0.004763999953866005 ], [ -0.036740999668836594, -0.004763999953866005, -6.814263820648193 ] ]

true

null

0.145612

0.097767

null

CO_5008154945906964105140390

5008154945906964105140390400628253427859087123409965012634563534502457714244301801154743991020387256601676225807858221906862733171858063675094322016500926

1550343740229549184133694542152646775932732372785470610916356107223248603959926987459963146144160963129322458200054970962033487062362205330311666502344749

[ [ 11.714559555053711, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2545878887176514, 0.010962000116705894, 9.003031730651855 ], [ 2.2696619033813477, 9.00244426727295, 4.505926132202148 ], [ 2.237945079803467, 4.525084018707275, 0.009391999803483486 ], [ 2.251487970352173, 4.51649284362793, 4.512685775756836 ], [ 6.765052795410156, 9.003490447998047, 9.007018089294434 ], [ 6.77239990234375, 0.01387799996882677, 4.498854160308838 ], [ 6.765244960784912, 4.512547016143799, 0.0015950000379234552 ], [ 6.742361068725586, 4.495490074157715, 4.51271915435791 ], [ 2.2405738830566406, 2.2495009899139404, 2.2506260871887207 ], [ 2.243001937866211, 2.2199509143829346, 6.760519981384277 ], [ 2.2504940032958984, 6.751661777496338, 2.2603869438171387 ], [ 2.2685630321502686, 6.767819881439209, 6.756908893585205 ], [ 6.767831802368164, 2.2419960498809814, 2.243267059326172 ], [ 6.768704891204834, 2.2480199337005615, 6.757829189300537 ], [ 6.771990776062012, 6.750617027282715, 2.249511957168579 ], [ 6.748540878295898, 6.7832350730896, 6.773501873016357 ], [ 0.0021689999848604202, 9.00270938873291, 2.2223689556121826 ], [ 11.713720321655273, 8.990494728088379, 6.773849964141846 ], [ 11.695688247680664, 4.495844841003418, 2.2566161155700684 ], [ 0.017281999811530113, 4.48503303527832, 6.772332191467285 ], [ 4.488997936248779, 9.004743576049805, 2.256520986557007 ], [ 4.497660160064697, 0.011916999705135822, 6.757989883422852 ], [ 4.506796836853027, 4.491754055023193, 2.251615047454834 ], [ 4.495782852172852, 4.5199809074401855, 6.7466278076171875 ], [ 11.689587593078613, 2.2695279121398926, 9.001886367797852 ], [ 0.006240000016987324, 2.2639360427856445, 4.487835884094238 ], [ 0.0073079997673630714, 6.7635908126831055, 0.006045000161975622 ], [ 0.005158000160008669, 6.763861179351807, 4.50344181060791 ], [ 4.510557174682617, 2.255621910095215, 0.006624000146985054 ], [ 4.500708103179932, 2.2576489448547363, 4.511487007141113 ], [ 4.508791923522949, 6.755374908447266, 0.0065460000187158585 ], [ 4.51318883895874, 6.765169143676758, 4.502438068389893 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_0_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1007343836376155329094528

10073438363761553290945289468347474001854012940135757374136229946766081971033568850421157698203705696549174822179161779881065338821436960479321508652487442

2025-04-16T21:51:46

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-13.51787

[ [ -0.07243163138628006, -0.4104096293449402, -0.07007645070552826 ], [ -0.11180683970451355, -0.11709628999233246, 0.05478205159306526 ], [ 0.17050577700138092, -0.0968509390950203, -0.15008273720741272 ], [ -0.13394853472709656, -0.06594277173280716, 0.1812451332807541 ], [ -0.038704078644514084, 0.09699010848999023, -0.027846049517393112 ], [ -0.008649669587612152, 0.03586532175540924, 0.05370683968067169 ], [ 0.05498018115758896, 0.05144622176885605, 0.02808515913784504 ], [ -0.02777359075844288, 0.08131629228591919, 0.04423345997929573 ], [ 0.0656331479549408, -0.09852626919746399, -0.11298944801092148 ], [ 0.10220427811145782, 0.5232177376747131, -0.001047119963914156 ] ]

[ [ -0.45735201239585876, 0.4703199863433838, -0.2282170057296753 ], [ 0.4703199863433838, -2.2196359634399414, -0.15532800555229187 ], [ -0.2282170057296753, -0.15532800555229187, 2.0682969093322754 ] ]

true

null

0.533108

0.212228

null

CO_5925854128145980252515210

5925854128145980252515210099685692641455844413782355772939324014077618165534280900517049373280155394520882551378802988077410954495979124291902736135594291

1097193688638019012158059433072046945263052995201816046676672449501931371337879723464284919717599001630865855854624988322203126520112631499950637964273150

[ [ 3.4213690757751465, -0.013175000436604023, 0.0006639999919570982 ], [ -0.01377199962735176, 5.102642059326172, -0.012033999897539616 ], [ 0.0018579999450594187, -0.03397899866104126, 14.59569263458252 ] ]

[ [ 1.8256030082702637, 0.1519699990749359, 2.5239388942718506 ], [ 0.12944799661636353, 5.0827741622924805, 4.884143829345703 ], [ 0.07793200016021729, 0.06335999816656113, 9.81071662902832 ], [ 1.8723700046539307, 0.05138299986720085, 12.175447463989258 ], [ 0.16774900257587433, 2.5876669883728027, 12.416675567626953 ], [ 1.807418942451477, 2.567790985107422, 9.485417366027832 ], [ 1.7978119850158691, 2.499768018722534, 5.115635871887207 ], [ 1.8261799812316895, 4.959971904754639, 7.324102878570557 ], [ 0.09444600343704224, 0.18643400073051453, 0.07290399819612503 ], [ 0.05195099860429764, 2.5534110069274902, 2.259110927581787 ] ]

[ true, true, true ]

Mg10

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

10

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_6_mp-1247180_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3374/MD_6089616971156150354703374.json

null

{"materials-project-id": "mp-1247180", "temperature": 237, "hash": "6089616971156150354703374091297610754103326491330853205888218050334258594683409585856782065374382961343149494067897476393292230396423916496657802666865381", "id": "MD_6089616971156150354703374"}

{"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_1007618018448146125586015

10076180184481461255860150820183806710625856559547427236344270087856475893155684471401444392419370046446493621852874707818418183353258746749788972062268408

2025-04-16T18:41:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-40.81427

[ [ 0.007712880149483681, 1.8585107326507568, 0.5336304306983948 ], [ -0.11800268292427063, 2.261622667312622, 0.597129762172699 ], [ 0.08802904933691025, -0.23779118061065674, -0.0465657003223896 ], [ -0.0048803300596773624, -0.1764652281999588, -0.04464026167988777 ], [ -0.10408304631710052, 2.0372700691223145, 0.5654310584068298 ], [ 0.029255550354719162, 2.2015230655670166, 0.5621729493141174 ], [ -0.0623973086476326, -0.11967411637306213, -0.06556308269500732 ], [ 0.09950803965330124, -0.04163020849227905, 0.004806539975106716 ], [ 0.03608866035938263, 0.1437310129404068, -0.006883789785206318 ], [ 0.024960840120911598, 0.2992910146713257, 0.005700860172510147 ], [ 0.0002697099989745766, -1.862040400505066, -0.4905898869037628 ], [ -0.06619545072317123, -2.2457504272460938, -0.6062395572662354 ], [ -0.07413481175899506, 0.12864552438259125, 0.04308110848069191 ], [ -0.05674605071544647, 0.13749960064888, 0.0022802299354225397 ], [ -0.033307529985904694, -2.0211169719696045, -0.5273290276527405 ], [ 0.02186642959713936, -2.3137478828430176, -0.6099675297737122 ], [ 0.018071379512548447, 2.300208568572998, 0.6366930603981018 ], [ -0.028464239090681076, 2.3670332431793213, 0.5699841380119324 ], [ 0.08625037968158722, -0.04557178169488907, -0.00021102000027894974 ], [ -0.08172331005334854, 0.05648113042116165, -0.10966520756483078 ], [ 0.0181997399777174, 2.207380771636963, 0.5818719863891602 ], [ 0.06895960122346878, 1.852699875831604, 0.5089718103408813 ], [ -0.006777680013328791, -0.04621671140193939, -0.0012520600575953722 ], [ 0.03938097134232521, -0.20198917388916016, 0.09500657767057419 ], [ 0.12804529070854187, 0.0012679599458351731, 0.053687550127506256 ], [ -0.002878709929063916, 0.004780979827046394, 0.10352709144353867 ], [ 0.001143909990787506, -2.321530818939209, -0.6871843934059143 ], [ -0.05288853868842125, -2.3393352031707764, -0.488878458738327 ], [ -0.0255887508392334, 0.11595776677131653, -0.03901486098766327 ], [ 0.0022134201135486364, 0.0756508931517601, -0.022956589236855507 ], [ -0.005505340173840523, -1.8994113206863403, -0.4683501422405243 ], [ 0.05360309034585953, -2.177281141281128, -0.6486725807189941 ] ]

[ [ -2.969877004623413, -0.24773700535297394, -0.03170900046825409 ], [ -0.24773700535297394, 49.20018768310547, 12.043554306030273 ], [ -0.03170900046825409, 12.043554306030273, -0.22661399841308594 ] ]

true

null

2.434859

1.183827

null

CO_8587446637489642492689013

8587446637489642492689013100308193617889910127367971337464598894540626602620451234363186580936433685789943996015064324817068236887412498804074542934226217

9846858302985033098852717302400401572844906443660633686838309900414896469240236108519386472659976004790911696068705010646117062037388937622442921351641014

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 2.703360080718994 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2565360069274902, 0.07401499897241592, 9.008424758911133 ], [ 2.285325050354004, 0.03859100118279457, 4.520188808441162 ], [ 2.224313974380493, 4.5420451164245605, 9.029417037963867 ], [ 2.2503299713134766, 4.525564193725586, 4.519302845001221 ], [ 6.770411968231201, 0.03878999873995781, 9.016630172729492 ], [ 6.785830020904541, 0.0826840028166771, 4.505978107452393 ], [ 6.771069049835205, 4.518181800842285, 9.013968467712402 ], [ 6.727148056030273, 4.4851531982421875, 4.51970100402832 ], [ 2.229146957397461, 2.2475550174713135, 2.2484130859375 ], [ 2.233881950378418, 2.1904549598693848, 6.762570858001709 ], [ 2.2484118938446045, 6.6926751136779785, 2.254686117172241 ], [ 2.2835140228271484, 6.721210956573486, 6.741456031799316 ], [ 6.776092052459717, 2.232692003250122, 2.234287977218628 ], [ 6.777915000915527, 2.2446060180664062, 6.757223129272461 ], [ 6.784570217132568, 6.689245223999023, 2.2329320907592773 ], [ 6.738732814788818, 6.75110387802124, 6.77414083480835 ], [ 0.004751000087708235, 0.03943299874663353, 2.207103967666626 ], [ 9.009721755981445, 0.015924999490380287, 6.80256986618042 ], [ 8.975017547607422, 4.485830783843994, 2.2603819370269775 ], [ 0.0337969996035099, 4.465235233306885, 6.785134792327881 ], [ 4.472847938537598, 0.04262600094079971, 2.273952007293701 ], [ 4.490230083465576, 0.07587199658155441, 6.770771026611328 ], [ 4.507750034332275, 4.477757930755615, 2.250519037246704 ], [ 4.486382961273193, 4.5322418212890625, 6.7359538078308105 ], [ 8.96330738067627, 2.2860100269317627, 8.993168830871582 ], [ 0.012609999626874924, 2.2750139236450195, 4.4712910652160645 ], [ 0.014790999703109264, 6.712274074554443, 9.008493423461914 ], [ 0.010184000246226788, 6.7127509117126465, 4.488211154937744 ], [ 4.515009880065918, 2.2594330310821533, 9.02389907836914 ], [ 4.495841979980469, 2.2631280422210693, 4.516952991485596 ], [ 4.51173210144043, 6.699717044830322, 9.011155128479004 ], [ 4.520796775817871, 6.716582775115967, 4.485118865966797 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_8_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4995735010334664191945066

4995735010334664191945066508824866195566949426864122512854927884615037751971305039884049518048887728678578232341988111941631543955266124743892483109910201

2025-04-16T20:53:47

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.760595

[ [ 0.30297720432281494, -1.0689305067062378, 0.01206669956445694 ], [ -0.8232643008232117, -0.20621106028556824, 0.004069040063768625 ], [ 0.7195872068405151, -1.0210319757461548, -0.04031066969037056 ], [ 0.45486176013946533, -0.5001190900802612, -0.015209750272333622 ], [ -1.00991952419281, 0.7185746431350708, 0.07516486197710037 ], [ -0.5459291934967041, -0.3350752592086792, 0.03697054833173752 ], [ -0.6641564965248108, 1.0930473804473877, 0.015272010117769241 ], [ 0.15752211213111877, 0.9712762236595154, -0.1670481115579605 ], [ 0.7950583100318909, -0.946329653263092, -0.0005957600078545511 ], [ 0.190968319773674, -0.2146988958120346, -0.04997460916638374 ], [ 0.7809277176856995, -0.47301048040390015, -0.02439790964126587 ], [ 0.08178258687257767, 0.18868234753608704, 0.0745019018650055 ], [ -0.6362958550453186, 0.7663741111755371, 0.32803407311439514 ], [ 0.025279490277171135, 0.26588305830955505, -0.19552499055862427 ], [ -0.2648119032382965, 0.915538489818573, 0.08092358708381653 ], [ 0.43536052107810974, -0.15398140251636505, -0.13394370675086975 ] ]

[ [ 9.671565055847168, -17.977643966674805, -0.28898000717163086 ], [ -17.977643966674805, 14.606335639953613, -0.21550799906253815 ], [ -0.28898000717163086, -0.21550799906253815, -1.1160069704055786 ] ]

true

null

1.279097

0.84519

null

CO_2816403374257226416767089

2816403374257226416767089084903718629206203033015372381877175161780639662058139245819371115869987392227983185976756673007162456622615394226057374015408515

4442178246675431781998238030025720478560664595779917584807005203012583389039589688757830036903428073468111988268448139200003170408925514240233590131141830

[ [ 3.1860439777374268, -4.562579154968262, 0 ], [ 3.1860439777374268, 6.474205017089844, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.672847032546997, -0.9731389880180359, 3.8351309299468994 ], [ 1.7480180263519287, -1.0889860391616821, 9.110180854797363 ], [ 3.1659979820251465, 1.8663330078125, 3.9698081016540527 ], [ 3.2573978900909424, 1.8235690593719482, 9.159931182861328 ], [ 3.09301495552063, -3.632420063018799, 3.869102954864502 ], [ 3.174536943435669, -3.5064499378204346, 9.055070877075195 ], [ 4.712308883666992, -0.7359189987182617, 3.9116570949554443 ], [ 4.563490867614746, -0.8808810114860535, 9.155591011047363 ], [ 1.5913690328598022, 0.7659710049629211, 1.2788530588150024 ], [ 1.584360957145691, 0.567878007888794, 6.517426013946533 ], [ 3.2753899097442627, 3.525739908218384, 1.3525899648666382 ], [ 3.3822290897369385, 3.681272029876709, 6.493738174438477 ], [ 3.140528917312622, -1.8109749555587769, 1.2300180196762085 ], [ 3.1752209663391113, -1.7871500253677368, 6.492064952850342 ], [ 4.794589996337891, 0.9888859987258911, 1.271267056465149 ], [ 4.64542818069458, 1.1962709426879883, 6.616273880004883 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_6_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4998810609287761284418389

4998810609287761284418389331078219842953749579452343459527354355530407485973020935221792331750018458214055243851630563095907175069445034853557123129622346

2025-04-16T16:09:21

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.478189

[ [ -0.2670365869998932, 0.42409366369247437, -0.5828866362571716 ], [ -0.8065694570541382, 0.8575441241264343, -0.25416165590286255 ], [ 0.09086085855960846, 0.32647743821144104, 0.22932085394859314 ], [ 0.41270676255226135, -0.21909959614276886, -0.1658157855272293 ], [ -0.369576632976532, 0.5707935690879822, 0.17102421820163727 ], [ -0.24382637441158295, -0.7469586133956909, -0.779807448387146 ], [ -0.46453458070755005, -0.20001530647277832, 0.5917213559150696 ], [ 0.3801223039627075, -0.10026398301124573, -0.5829964876174927 ], [ -0.07317789644002914, 0.27850431203842163, -0.2179981768131256 ], [ 0.03303937986493111, 0.00038281999877654016, -0.5293813347816467 ], [ 0.5786052942276001, -0.4032171666622162, 1.1335926055908203 ], [ -0.009771279990673065, -0.047671008855104446, 0.3449932336807251 ], [ -0.10543060302734375, 0.1180679127573967, 0.3222659230232239 ], [ 0.3603321611881256, -0.04513324052095413, -0.35952484607696533 ], [ 0.06850869953632355, -0.04234806075692177, 0.30525606870651245 ], [ 0.12058410048484802, -0.054698921740055084, 0.11684051901102066 ], [ 0.2951805591583252, -0.7164531350135803, 0.257546067237854 ] ]

[ [ 1.4142990112304688, 0.37113600969314575, 0.6942870020866394 ], [ 0.37113600969314575, 2.875847101211548, -3.276344060897827 ], [ 0.6942870020866394, -3.276344060897827, 4.8466291427612305 ] ]

true

null

1.335066

0.64246

null

CO_1308681572938667915259827

13086815729386679152598270229241671543360713509733855252407491937219451937009317548968956666047213643431651748045695642306931568306964057607733434806822664

5169552691490037036775935284239251877141531645100432049345249690806440504777323208130957540001327973862307874708837222402094739493447094222736445041786646

[ [ 6.705359935760498, 0, 0 ], [ -3.352679967880249, 5.80701208114624, 0 ], [ 0, 0, 10.718046188354492 ] ]

[ [ 4.98679780960083, 2.1825690269470215, 0.24184399843215942 ], [ -0.08578100055456161, 1.683688998222351, 4.192758083343506 ], [ 2.8620669841766357, 3.071068048477173, 8.804586410522461 ], [ 2.1338050365448, 0.5724390149116516, 3.348223924636841 ], [ 0.04236700013279915, 4.914676189422607, 0.3237510025501251 ], [ 0.7786710262298584, 4.31903076171875, 3.8533411026000977 ], [ 4.892765045166016, 0.7416080236434937, 2.400968074798584 ], [ 3.212614059448242, 4.961310863494873, 0.9290019869804382 ], [ -0.8921070098876953, 4.883855819702148, 6.233250141143799 ], [ 1.1757270097732544, 0.4037730097770691, 9.307194709777832 ], [ 2.583794116973877, 5.2599778175354, 5.563101768493652 ], [ 4.644670009613037, 0.1727609932422638, 8.317778587341309 ], [ 1.3687920570373535, 2.1069440841674805, 6.406332969665527 ], [ 4.241106986999512, 2.18693208694458, 6.143586158752441 ], [ 4.033368110656738, 3.482661008834839, 3.2804410457611084 ], [ -0.49855101108551025, 3.1695220470428467, 8.547381401062012 ], [ 1.3205770254135132, 2.5170300006866455, 1.0261499881744385 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_2_mp-153_interstitials_HCP2_crowdionB_950_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4994094369322475658710604

499409436932247565871060413920722945304813327023270280292296641830009301527050176392353895305110167043273374430715998026920297725020068192656759691126575

2025-04-16T15:45:35

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-10.795271

[ [ 0.1315513551235199, 3.6579363346099854, -0.10758239775896072 ], [ 0.08539748936891556, 3.850404977798462, -0.43992409110069275 ], [ 0.18502308428287506, -3.5759849548339844, 0.1995803266763687 ], [ 0.087710902094841, -3.362276554107666, 0.14635485410690308 ], [ 0.0745948925614357, 3.7617552280426025, -0.12244869768619537 ], [ -0.007276770193129778, 3.7432897090911865, -0.4213523864746094 ], [ 0.08068975806236267, -3.5316500663757324, 0.21852026879787445 ], [ 0.19936035573482513, -3.318800449371338, 0.13666720688343048 ], [ 0.057550098747015, 3.2574033737182617, 0.006497359834611416 ], [ -0.017299499362707138, 3.655851364135742, -0.08327663689851761 ], [ 0.04049848020076752, -3.882939100265503, 0.6095482110977173 ], [ -0.09606637060642242, -3.864412546157837, 0.3275323510169983 ], [ 0.01861393079161644, 3.3271121978759766, 0.0016027099918574095 ], [ 0.01973387971520424, 3.5098276138305664, -0.0779668316245079 ], [ -0.02785518951714039, -3.8255295753479004, 0.6548163294792175 ], [ 0.07263892889022827, -3.8418993949890137, 0.3076358139514923 ], [ -0.11949332058429718, 3.5967931747436523, -0.10622256249189377 ], [ -0.1662590056657791, 3.7398667335510254, -0.1450972557067871 ], [ -0.09263508766889572, -3.502378463745117, -0.18198980391025543 ], [ -0.22895291447639465, -3.479370355606079, -0.2437475472688675 ], [ -0.10180246829986572, 3.6517820358276367, -0.13695253431797028 ], [ -0.025228159502148628, 3.5750365257263184, -0.13181129097938538 ], [ -0.11630181968212128, -3.547511100769043, -0.18525856733322144 ], [ -0.05419616028666496, -3.5943145751953125, -0.2251209318637848 ] ]

[ [ 104.29426574707031, 0.07763200253248215, 0.4989849925041199 ], [ 0.07763200253248215, 116.95885467529297, -6.101070880889893 ], [ 0.4989849925041199, -6.101070880889893, 21.211145401000977 ] ]

true

null

3.9307

3.622013

null

CO_9718345159845121195611713

9718345159845121195611713348900705227499550750598127357649089195077695372922208399219662285621226269468167296545524465969645266599386350806930175301779093

4579557658645346788396420174690217822137480232899964797386506252151518817246263215044386256990695990256545453401911104884976536515037381142092366041340068

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 3.8934290409088135, 0 ], [ 3.2112441062927246, -1.297808051109314, -15.2844877243042 ] ]

[ [ 0.005927999969571829, 0.27577099204063416, -0.08574700355529785 ], [ 4.8291401863098145, 3.235196113586426, -7.739026069641113 ], [ 1.606434941291809, 2.5457029342651367, -0.05076099932193756 ], [ 3.2141220569610596, 1.6232709884643555, -7.689786911010742 ], [ -3.206897020339966, 0.2707430124282837, -0.08384999632835388 ], [ -1.6013829708099365, -0.6494290232658386, -7.74354887008667 ], [ -1.5999540090560913, 2.5399770736694336, -0.0557279996573925 ], [ 0.0023849999997764826, 1.6105109453201294, -7.690462112426758 ], [ 0.062327999621629715, 0.2472030073404312, -5.15952205657959 ], [ 1.6651129722595215, -0.6782209873199463, -12.79491901397705 ], [ 1.6728119850158691, 2.513988971710205, -5.107048988342285 ], [ 3.2804529666900635, 1.5944620370864868, -12.771416664123535 ], [ -3.139019012451172, 0.24746699631214142, -5.165500164031982 ], [ -1.531991958618164, -0.6692720055580139, -12.796891212463379 ], [ -1.53342604637146, 2.519076108932495, -5.113266944885254 ], [ 0.06578399986028671, 1.6091740131378174, -12.75979232788086 ], [ 0.11573000252246857, 2.1402289867401123, -2.58965802192688 ], [ 1.7170389890670776, 1.214627981185913, -10.197338104248047 ], [ -1.5005379915237427, 0.5226399898529053, -2.5637309551239014 ], [ 0.1182439997792244, -0.41174501180648804, -10.20111083984375 ], [ -3.105731964111328, 2.1469008922576904, -2.564038038253784 ], [ -1.4877580404281616, 1.225648045539856, -10.20928955078125 ], [ -4.701695919036865, 0.5149639844894409, -2.567625045776367 ], [ -3.0964369773864746, -0.3939490020275116, -10.220120429992676 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_3_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_4983013718578635477918772

4983013718578635477918772941365918403322789000139171291670815238554666946126718975541106746966443646045102163036862428585825187305935333430487634062689677

2025-04-16T15:09:29

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-4.458947

[ [ -0.09100288152694702, 0.0525004081428051, 0.0909934714436531 ], [ -0.2800680696964264, 0.05766751989722252, -0.046858709305524826 ], [ 0.37106800079345703, -0.11016777902841568, -0.04413237050175667 ] ]

[ [ 0.7866479754447937, -0.0685499981045723, 0.11693499982357025 ], [ -0.0685499981045723, -0.0055970000103116035, 0.12002400308847427 ], [ 0.11693499982357025, 0.12002400308847427, -0.13412100076675415 ] ]

true

null

0.389584

0.272777

null

CO_3468660771987031916296997

3468660771987031916296997027585555360257595887079421015387704023845715959926942049243144150694608874679323915953463715107016089828253414728120704450008757

5181433765560779809904452154170127390057533269283762028122367388727348199233924031237420526442054336553236632085512550937712646464286593177647154954864769

[ [ 7.6982622146606445, -1.6056230068206787, 0 ], [ 7.6982622146606445, 1.6056230068206787, 0 ], [ 7.363377094268799, 0, 2.7607851028442383 ] ]

[ [ 7.422248840332031, 0.021497000008821487, 2.738595962524414 ], [ 5.154507160186768, -0.014055999927222729, 0.6729289889335632 ], [ 17.663585662841797, 0.12808799743652344, 2.2612600326538086 ] ]

[ true, true, true ]

Mg3

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12 ]

3

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_4973754449289570300444313

4973754449289570300444313123986199035185143333012763951255669370416140553607944186989125083767727688328297880559516871142646270901658750677461268471667022

2025-04-16T21:13:01

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-44.187111

[ [ 0.32274842262268066, -0.13408510386943817, 0.039257440716028214 ], [ 0.11239355057477951, -0.02314715087413788, -0.014968659728765488 ], [ 0.45104143023490906, -0.23493273556232452, -0.03827124089002609 ], [ 0.309109091758728, -0.13462315499782562, -0.044469691812992096 ], [ -0.1846366673707962, 0.19772866368293762, 0.07187876850366592 ], [ -0.19379301369190216, 0.12399239838123322, 0.00976938009262085 ], [ -0.15727679431438446, 0.14143019914627075, -0.05223860964179039 ], [ -0.06749411672353745, 0.20926478505134583, -0.01609046943485737 ], [ 0.4029681086540222, -0.051814671605825424, -0.03140990063548088 ], [ 0.34689638018608093, 0.11355032026767731, -0.022244339808821678 ], [ 0.32842978835105896, -0.06668227165937424, -0.026583559811115265 ], [ 0.1998830884695053, -0.11870007961988449, 0.009634530171751976 ], [ -0.1797400265932083, 0.1943890005350113, 0.04167665168642998 ], [ -0.1953894942998886, 0.21579349040985107, 0.034919410943984985 ], [ -0.1875964254140854, 0.19895122945308685, 0.05546680837869644 ], [ -0.09725125879049301, 0.07042180001735687, -0.10474815219640732 ], [ 0.13487079739570618, -0.09738332033157349, 0.1437169760465622 ], [ 0.09088969230651855, -0.09406629949808121, -0.10011298209428787 ], [ 0.18255813419818878, -0.07957497984170914, 0.01522586029022932 ], [ 0.08477301150560379, -0.012895549647510052, -0.10966967791318893 ], [ -0.18315160274505615, 0.10324116051197052, -0.024565299972891808 ], [ -0.21405425667762756, 0.0385543592274189, -0.01663319021463394 ], [ -0.3104231357574463, 0.1599060446023941, 0.015072059817612171 ], [ -0.22765055298805237, -0.04349670931696892, 0.1317206174135208 ], [ 0.2084904909133911, -0.2525915503501892, 0.047060951590538025 ], [ 0.10510753095149994, -0.3038330674171448, 0.11326833814382553 ], [ 0.10106015205383301, -0.2149771749973297, -0.04145926982164383 ], [ 0.1021232008934021, -0.17600025236606598, 0.026488030329346657 ], [ -0.3575107157230377, 0.10939443111419678, -0.08709461987018585 ], [ -0.29705774784088135, 0.03316698968410492, -0.03287046030163765 ], [ -0.350324809551239, 0.08039232343435287, -0.003892590058967471 ], [ -0.2799932360649109, 0.048628538846969604, 0.01215939037501812 ] ]

[ [ 25.476299285888672, -8.457962989807129, -0.24855899810791016 ], [ -8.457962989807129, 5.279045104980469, -0.030695000663399696 ], [ -0.24855899810791016, -0.030696000903844833, 4.541327953338623 ] ]

true

null

0.509997

0.275737

null

CO_2645349796555261390853990

2645349796555261390853990656875533503612861900665065239182664590341160080598737717670613297681308569411911902385382560165280894757235574806560344246284876

7912691872400277368478496681992905818621517998562294948817503323211918145327930515413635204036126915311737605640712962262760240910312882509528173704442540

[ [ 9.011199951171875, -2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.279974937438965, 0.023540999740362167, 8.994279861450195 ], [ 2.3045029640197754, -0.023253999650478363, 4.503517150878906 ], [ 2.2433478832244873, 4.543682098388672, 0.024291999638080597 ], [ 2.2704169750213623, 4.527225971221924, 4.521827220916748 ], [ 6.504434108734131, 0.05287399888038635, 9.006814956665039 ], [ 6.5563249588012695, 0.10596299916505814, 4.487570762634277 ], [ 6.546523094177246, 4.590628147125244, 9.009796142578125 ], [ 6.502758026123047, 4.541800022125244, 4.527108192443848 ], [ 2.2443718910217285, 2.2437870502471924, 2.2430150508880615 ], [ 2.248615026473999, 2.1732261180877686, 6.763621807098389 ], [ 2.2687149047851562, 6.737123966217041, 2.2717480659484863 ], [ 2.310317039489746, 6.779632091522217, 6.756110191345215 ], [ 6.523037910461426, 2.2971479892730713, 2.224492073059082 ], [ 6.563066005706787, 2.3097119331359863, 6.759085178375244 ], [ 6.552929878234863, 6.807758808135986, 2.2537128925323486 ], [ 6.520522117614746, 6.8920769691467285, 6.7920050621032715 ], [ 0.24840399622917175, 8.923369407653809, 2.1707260608673096 ], [ 0.20491600036621094, 8.888213157653809, 6.794304847717285 ], [ 0.20730599761009216, 4.411426067352295, 2.2671830654144287 ], [ 0.26863300800323486, 4.392507076263428, 6.7913641929626465 ], [ 4.448777198791504, -0.011986999772489071, 2.259766101837158 ], [ 4.471877098083496, 0.03553900122642517, 6.7577338218688965 ], [ 4.487411975860596, 4.4745049476623535, 2.2503058910369873 ], [ 4.461287021636963, 4.539062023162842, 6.737378120422363 ], [ 0.20073199272155762, 2.222014904022217, 8.987113952636719 ], [ 0.2541410028934479, 2.201507091522217, 4.461308002471924 ], [ 0.24874399602413177, 6.69974422454834, 0.01496300008147955 ], [ 0.22646500170230865, 6.712638854980469, 4.500667095184326 ], [ 4.495213031768799, 2.2668399810791016, 0.012516000308096409 ], [ 4.470287799835205, 2.2655179500579834, 4.519313812255859 ], [ 4.4895339012146, 6.753623962402344, 0.020647000521421432 ], [ 4.510810852050781, 6.779355049133301, 4.4949140548706055 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_7_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4439156093316799223286270

4439156093316799223286270583749914441267077768919616966031069167363151630670753110878489116490615198142179613662814081469867961328038618354281594019673555

2025-04-16T21:29:37

DS_mevqyitwxukc_0

2

VASP

DFT-PBE

56.831772

[ [ 3.999999975690116e-8, 1.3999999737279722e-7, 18.433088302612305 ], [ 1.999999987845058e-8, 7.999999951380232e-8, -19.048480987548828 ], [ 5.99999978589949e-8, 5.99999978589949e-8, 18.433088302612305 ], [ 1.999999987845058e-8, 2.999999892949745e-8, -19.048480987548828 ], [ 5.000000058430487e-8, 1.1000000199601345e-7, 18.433088302612305 ], [ 1.999999987845058e-8, 6.999999868639861e-8, -19.048480987548828 ], [ 2.999999892949745e-8, 1.0000000116860974e-7, 18.433088302612305 ], [ 9.99999993922529e-9, 5.99999978589949e-8, -19.048480987548828 ], [ -1.999999987845058e-8, -5.99999978589949e-8, 19.05148696899414 ], [ -6.999999868639861e-8, -1.0000000116860974e-7, -18.4295654296875 ], [ -9.99999993922529e-9, -5.99999978589949e-8, 19.05148696899414 ], [ -5.000000058430487e-8, -1.0000000116860974e-7, -18.4295654296875 ], [ 0, -5.99999978589949e-8, 19.05148696899414 ], [ -9.99999993922529e-9, -1.0000000116860974e-7, -18.4295654296875 ], [ -9.99999993922529e-9, -5.000000058430487e-8, 19.05148696899414 ], [ -2.999999892949745e-8, -1.0000000116860974e-7, -18.4295654296875 ] ]

[ [ 18.732444763183594, 0, 0 ], [ 0, 18.732444763183594, -0.0000019999999949504854 ], [ 0, -0.0000019999999949504854, 215.63607788085938 ] ]

true

null

19.051487

18.740655

null

CO_4435534101187600151429893

4435534101187600151429893223248258260930672264934682598827200923577566072906487399026916842514126080132549797123255638278323717355552492596766226150227224

9623682258164712093489028582044856091932956646978146910780186124958560524656347012388963267534096871023187797226311159635275201072020819818646156286961682

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 5.011005878448486 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 3.5792899131774902 ], [ 0, 3.5792899131774902, 0 ], [ 0, 3.5792899131774902, 3.5792899131774902 ], [ 3.5792899131774902, 0, 0 ], [ 3.5792899131774902, 0, 3.5792899131774902 ], [ 3.5792899131774902, 3.5792899131774902, 0 ], [ 3.5792899131774902, 3.5792899131774902, 3.5792899131774902 ], [ 1.7896449565887451, 1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, 1.7896449565887451, 0.357928991317749 ], [ 1.7896449565887451, 5.3689351081848145, 1.7896449565887451 ], [ 1.7896449565887451, 5.3689351081848145, 0.357928991317749 ], [ 5.3689351081848145, 1.7896449565887451, 1.7896449565887451 ], [ 5.3689351081848145, 1.7896449565887451, 0.357928991317749 ], [ 5.3689351081848145, 5.3689351081848145, 1.7896449565887451 ], [ 5.3689351081848145, 5.3689351081848145, 0.357928991317749 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_5_5", "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_5_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1009701695120752041293163

10097016951207520412931633607384803016328390076364016498622815260678232200454377689446497240617059016278307786049660587434495083644948081299940106569578170

2025-04-16T18:08:36

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

15.891603

[ [ 0.05452137067914009, -0.08319733291864395, 2.438101053237915 ], [ 0.08532334864139557, -0.33540400862693787, 3.613375186920166 ], [ -0.09958697855472565, 0.01244216039776802, 2.28959584236145 ], [ 0.378333181142807, -0.7566951513290405, 3.253286123275757 ], [ -0.20905801653862, -0.04021307826042175, 2.741536855697632 ], [ -0.19782185554504395, 0.11441569030284882, 4.417903423309326 ], [ 0.1253415197134018, 0.37505489587783813, 2.9123992919921875 ], [ -0.37209904193878174, -0.18077294528484344, 4.245535373687744 ], [ 0.43679776787757874, -0.05174927040934563, -3.5192646980285645 ], [ 0.07391110807657242, 0.2856563627719879, -2.408352851867676 ], [ -0.285828173160553, 0.48359236121177673, -3.482759952545166 ], [ -0.10403352975845337, 0.04339699074625969, -2.069288730621338 ], [ -0.03959286957979202, 0.25976839661598206, -5.108762264251709 ], [ 0.1346198469400406, 0.026513779535889626, -3.4149036407470703 ], [ 0.19117367267608643, -0.258354127407074, -3.101884603500366 ], [ -0.1720118373632431, 0.10556823015213013, -2.8065407276153564 ] ]

[ [ 62.925933837890625, -0.13046400249004364, -0.3687559962272644 ], [ -0.13046400249004364, 66.50382232666016, 0.3995809853076935 ], [ -0.3687559962272644, 0.3995809853076935, 106.33878326416016 ] ]

true

null

5.115516

3.258767

null

CO_1935738253311588406068550

1935738253311588406068550145575046008207993127127426114736558228410254314974901646201241085220495254536578734977039204313778816703202968173624734376777568

11599078568300447547065881861070652999953439140045696587139086926491848552338522654539808916781778395540564317186131996321350039070306623106255390518002153

[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 0, 0, 7.290387153625488 ] ]

[ [ 1.59381103515625, -0.8622720241546631, 4.116844177246094 ], [ 1.6692500114440918, -0.9731990098953247, 1.9228249788284302 ], [ 3.097886085510254, 1.940521001815796, 4.195771217346191 ], [ 3.1858038902282715, 1.8304660320281982, 1.9672759771347046 ], [ 3.203674077987671, -3.7218620777130127, 4.1301960945129395 ], [ 3.2225539684295654, -3.621783971786499, 1.9321500062942505 ], [ 4.808012008666992, -0.8747850060462952, 4.1719279289245605 ], [ 4.6941118240356445, -0.9616569876670837, 1.9905660152435303 ], [ 1.5555850267410278, 0.8858590126037598, 1.1744450330734253 ], [ 1.5355889797210693, 0.7490530014038086, 6.261835098266602 ], [ 3.1612319946289062, 3.6924331188201904, 1.2131789922714233 ], [ 3.257361888885498, 3.730165958404541, 6.263739109039307 ], [ 3.2067298889160156, -1.878527045249939, 1.0782480239868164 ], [ 3.2351109981536865, -1.8636770248413086, 6.226582050323486 ], [ 4.840573787689209, 0.8736050128936768, 1.2041549682617188 ], [ 4.709443092346191, 1.0556590557098389, 6.3074188232421875 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_5_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1010367852952881898012709

10103678529528818980127094170554725707631120401794633536518416798764462032628761121178730125315569838646145508342904967006528081335548258691304172232352445

2025-04-16T16:26:57

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-10.933372

[ [ 0.12539781630039215, 0.08084890246391296, -0.024601399898529053 ], [ 0.07806293666362762, 0.2567124664783478, -0.048106200993061066 ], [ 0.03910239040851593, -1.0297459363937378, -0.010654520243406296 ], [ -0.025101549923419952, -1.1417465209960938, -0.0027816700749099255 ], [ -0.0006924400222487748, 1.440566897392273, 0.018218940123915672 ], [ -0.02883473038673401, 1.2586358785629272, 0.038454409688711166 ], [ -0.1645457148551941, 0.21149751543998718, -0.026210270822048187 ], [ -0.06570099294185638, 0.3606257736682892, -0.03823278099298477 ], [ 0.3138943314552307, -0.21768857538700104, 0.03903096914291382 ], [ 0.21816092729568481, -0.08132685720920563, 0.02812395989894867 ], [ 0.0091626001521945, -1.3167693614959717, -0.03379625827074051 ], [ -0.2189205437898636, -1.4410591125488281, -0.03849254176020622 ], [ -0.01465389970690012, 0.9933347702026367, 0.05847841128706932 ], [ 0.13368140161037445, 0.9723719954490662, -0.050595998764038086 ], [ -0.3012288212776184, -0.1447765827178955, 0.061681970953941345 ], [ -0.0977865681052208, -0.20148250460624695, 0.029477210715413094 ] ]

[ [ 77.40719604492188, -0.5026270151138306, -0.15617799758911133 ], [ -0.5026270151138306, 59.322837829589844, -0.08932600170373917 ], [ -0.15617799758911133, -0.08932600170373917, 13.668134689331055 ] ]

true

null

1.458101

0.741999

null

CO_3241605004848127447532714

324160500484812744753271405628998045493159113211064176687954726408719984446487548252856119788865544588308438538446837238844917337189911125423158339680488

40157086062727981592453419588806063236928100352088895183169721490299886484624279288922718772298350848089212989134593817555114070601849733714726247358793

[ [ 3.1860439777374268, -3.8628740310668945, 0 ], [ 3.1860439777374268, 3.8628740310668945, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.953974962234497, -0.9073609709739685, 3.8835830688476562 ], [ 1.9627629518508911, -0.9264469742774963, 9.111262321472168 ], [ 3.1705338954925537, 1.4964489936828613, 3.926564931869507 ], [ 3.179980993270874, 1.4966529607772827, 9.127251625061035 ], [ 3.1924479007720947, -3.2738540172576904, 3.897418975830078 ], [ 3.198982000350952, -3.2796590328216553, 9.100040435791016 ], [ 4.412703037261963, -0.8905209898948669, 3.9063479900360107 ], [ 4.4133710861206055, -0.9129059910774231, 9.124347686767578 ], [ 1.9410419464111328, 0.8984929919242859, 1.2968130111694336 ], [ 1.952765941619873, 0.8653389811515808, 6.513761043548584 ], [ 3.181873083114624, 3.2546229362487793, 1.3117729425430298 ], [ 3.1619229316711426, 3.284446954727173, 6.500675201416016 ], [ 3.192003011703491, -1.4823039770126343, 1.2820030450820923 ], [ 3.21506404876709, -1.480983018875122, 6.4999918937683105 ], [ 4.431625843048096, 0.9037349820137024, 1.2955830097198486 ], [ 4.415676116943359, 0.9542959928512573, 6.541285991668701 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_3_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1010377950586680236824691

10103779505866802368246916742348077655088226607262025452568033997363950807261135229006137871279291442199915231579453785196098366766439466424589151504217491

2025-04-16T16:08:59

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.424488

[ [ 0.5750377178192139, -0.06952396780252457, 1.7269718647003174 ], [ -0.38656339049339294, 0.09199520945549011, -0.2520943582057953 ], [ 0.4817392826080322, -0.22317862510681152, 1.1309114694595337 ], [ -0.05414709821343422, -0.18105073273181915, -0.2677796483039856 ], [ 0.45743057131767273, 0.06950689107179642, 2.0685579776763916 ], [ -0.08753661066293716, -0.16743773221969604, -0.11636219918727875 ], [ 0.34054529666900635, 0.1704806536436081, 1.9532198905944824 ], [ 0.27675747871398926, 0.16167718172073364, -0.11765731871128082 ], [ 0.12149471789598465, 0.1057562381029129, 0.06599614024162292 ], [ -0.46711695194244385, 0.007412270177155733, -1.9853662252426147 ], [ 0.04252845048904419, 0.08219610899686813, 0.056532230228185654 ], [ -0.5600672364234924, -0.039804261177778244, -1.4295753240585327 ], [ -0.18753576278686523, 0.046367451548576355, 0.29202157258987427 ], [ -0.47070226073265076, -0.020772650837898254, -1.4565495252609253 ], [ -0.1826038658618927, 0.13682004809379578, 0.27991393208503723 ], [ -0.5188473463058472, -0.10255947709083557, -1.865456223487854 ], [ 0.10515724122524261, 0.19472669064998627, 0.5776824355125427 ], [ -0.6038621068000793, 0.07060811668634415, -2.283686637878418 ], [ 0.2736179232597351, 0.1972227245569229, 0.17095863819122314 ], [ -0.6206919550895691, 0.057616788893938065, -2.1034328937530518 ], [ 0.2819235026836395, 0.11805885285139084, 0.02481253072619438 ], [ -0.3370673656463623, -0.033516958355903625, -1.7589037418365479 ], [ -0.02381134033203125, 0.1603192389011383, 0.16699232161045074 ], [ -0.2660672664642334, -0.20849773287773132, -0.9433128237724304 ], [ 0.7479583621025085, 0.12481871247291565, 1.8640989065170288 ], [ -0.04894338920712471, -0.2563322186470032, 0.14859959483146667 ], [ 0.36301013827323914, -0.14738769829273224, 1.3363906145095825 ], [ -0.1660599410533905, -0.10500013083219528, -0.011802829802036285 ], [ 0.3591154217720032, 0.018076689913868904, 1.4133973121643066 ], [ -0.024258770048618317, -0.09079253673553467, -0.23622216284275055 ], [ 0.525015115737915, -0.12048068642616272, 1.7400782108306885 ], [ 0.05454019829630852, -0.047327879816293716, -0.18894913792610168 ] ]

[ [ 1.4382230043411255, -0.050039999186992645, 11.078850746154785 ], [ -0.050039999186992645, -1.0677939653396606, 1.835724949836731 ], [ 11.078850746154785, 1.835724949836731, 44.50911331176758 ] ]

true

null

2.363231

1.034577

null

CO_1799543672886817207178430

1799543672886817207178430570442566875108509086815023533156269391866334019789971213521971024956398151238743699402398335230688528166586599228273361767521293

3213647343580556113439551021172673350250592589359984457617341918782054880702802858621903666494696313602158958782894754832481607092284898239974257758657436

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 2.703360080718994, 0, 9.011199951171875 ] ]

[ [ 2.2850520610809326, 0.05885399878025055, 0.04011400043964386 ], [ 2.341130018234253, 8.964675903320312, 4.504749774932861 ], [ 2.1930160522460938, 4.6093878746032715, 0.12665200233459473 ], [ 2.2458250522613525, 4.562984943389893, 4.5411810874938965 ], [ 6.815001964569092, 8.970239639282227, 0.06650499999523163 ], [ 6.83258581161499, 0.07372500002384186, 4.467497825622559 ], [ 6.814669132232666, 4.5452799797058105, 0.09639500081539154 ], [ 6.673099994659424, 4.452311038970947, 4.542748928070068 ], [ 2.1878631114959717, 2.2359139919281006, 2.242189884185791 ], [ 2.179276943206787, 2.073793888092041, 6.681717872619629 ], [ 2.2409160137176514, 6.72245979309082, 2.2947471141815186 ], [ 2.3172988891601562, 6.809165954589844, 6.670072078704834 ], [ 6.806647777557373, 2.194607973098755, 2.2041289806365967 ], [ 6.792516231536865, 2.226644992828369, 6.674828052520752 ], [ 6.829202175140381, 6.71740198135376, 2.2379069328308105 ], [ 6.682433128356934, 6.892459869384766, 6.754487037658691 ], [ 9.024802207946777, 8.96666431427002, 2.0933940410614014 ], [ 8.984872817993164, 8.899426460266113, 6.751008987426758 ], [ 8.91223430633545, 4.454446792602539, 2.2754569053649902 ], [ 9.083232879638672, 4.394423961639404, 6.744874000549316 ], [ 4.41770076751709, 8.977217674255371, 2.273703098297119 ], [ 4.441858768463135, 0.06445000320672989, 6.671432018280029 ], [ 4.511350154876709, 4.431970119476318, 2.248302936553955 ], [ 4.4334540367126465, 4.5814080238342285, 6.620499134063721 ], [ 8.900362014770508, 2.345649003982544, 0.03663399815559387 ], [ 9.04587459564209, 2.3106369972229004, 4.410109043121338 ], [ 0.060242000967264175, 6.785368919372559, 0.11235199868679047 ], [ 9.038668632507324, 6.787022113800049, 4.493424892425537 ], [ 4.551688194274902, 2.2685799598693848, 0.11608999967575073 ], [ 4.478593826293945, 2.2781779766082764, 4.534823894500732 ], [ 4.544384956359863, 6.740384101867676, 0.12009599804878235 ], [ 4.546945095062256, 6.794668197631836, 4.486278057098389 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_10_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1011689765288027356654280

10116897652880273566542806211556063991833212327081638667797396380077772001750523050128190841989220200225289138715010536731224776680964516149516980064517208

2025-04-16T15:45:01

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-29.748243

[ [ 0.07786782830953598, -0.23836290836334229, 0.046580720692873 ], [ -0.13650329411029816, -0.3590952754020691, 0.047441691160202026 ], [ 0.36281681060791016, -0.010881439782679081, -0.1863974779844284 ], [ -0.12142380326986313, -0.12641586363315582, 0.08603157848119736 ], [ -0.06966596096754074, -0.1957138329744339, 0.09701518714427948 ], [ -0.12943227589130402, -0.611122727394104, -0.22354617714881897 ], [ -0.27779048681259155, 0.05383531004190445, 0.1411316841840744 ], [ 0.5655612349510193, 0.3542124330997467, -0.2898808717727661 ], [ 0.3836542069911957, -0.4809612035751343, 0.11440640687942505 ], [ 0.28275734186172485, -0.13681353628635406, 0.23878760635852814 ], [ 0.2699759900569916, 0.2004474550485611, -0.34961646795272827 ], [ -0.5334760546684265, 0.00876030046492815, -0.05767278000712395 ], [ -0.25762811303138733, -0.10911481082439423, 0.40893831849098206 ], [ -0.22594529390335083, -0.2714199125766754, 0.30175474286079407 ], [ -0.5033644437789917, 0.33148154616355896, 0.09708242118358612 ], [ 0.4057810306549072, -0.20334239304065704, -0.460591584444046 ], [ -0.3101085126399994, -0.08801340311765671, 0.8510499000549316 ], [ -0.1370616853237152, 0.1381170004606247, -0.4845617413520813 ], [ 0.2727639973163605, 0.5135756134986877, -0.13559944927692413 ], [ -0.46603235602378845, 0.8159343600273132, -0.21905231475830078 ], [ 0.27285972237586975, -0.016037149354815483, -0.05638742074370384 ], [ 0.17139743268489838, -0.4270276427268982, -0.1167621985077858 ], [ -0.25482234358787537, 0.4370002746582031, -0.09541115164756775 ], [ 0.3578011989593506, 0.4209936261177063, 0.24525803327560425 ] ]

[ [ -7.933722019195557, -0.2797369956970215, -0.6411839723587036 ], [ -0.2797369956970215, -14.27126693725586, -2.115983009338379 ], [ -0.6411839723587036, -2.115983009338379, -7.196847915649414 ] ]

true

null

0.964841

0.512852

null

CO_3943751415977310912445385

3943751415977310912445385021825352986685477887906772939531377960843825641177552081962763101819839816753639957355410361725546184826002333549128892723777728

6318851852947154816622037622882578983772856413156122126314488714906513817123958936745336442922354643916648387116243943047265046030094772808276678536087729

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 7.230655193328857, 0 ], [ 3.2112441062927246, -2.4102160930633545, -15.2844877243042 ] ]

[ [ 0.0224239993840456, 0.10943900048732758, -0.1386280059814453 ], [ -4.65373420715332, -1.0153839588165283, -7.71137809753418 ], [ -1.7353190183639526, 0.6087890267372131, -15.271918296813965 ], [ -3.220465898513794, 1.9917190074920654, -7.63228178024292 ], [ 0.06194699928164482, 7.162178039550781, -0.09831400215625763 ], [ -1.4717930555343628, -0.8027600049972534, -7.787489891052246 ], [ -1.5439590215682983, 2.8996589183807373, -0.052039001137018204 ], [ -0.13527099788188934, 1.8006290197372437, -7.642867088317871 ], [ -0.04050000011920929, -0.03484800085425377, -5.155760765075684 ], [ 1.5869150161743164, -1.2497730255126953, -12.742033004760742 ], [ 1.6576570272445679, 2.754460096359253, -5.093986988067627 ], [ 3.416616916656494, 1.972208023071289, -12.830974578857422 ], [ -3.062903881072998, -0.09754999727010727, -5.219008922576904 ], [ -1.4456379413604736, -0.9863119721412659, -12.765111923217773 ], [ -1.4229010343551636, 2.7482619285583496, -5.1869940757751465 ], [ -0.01675499975681305, 2.1160740852355957, -12.680898666381836 ], [ 0.1330679953098297, 1.8194489479064941, -2.84574294090271 ], [ 1.7134519815444946, 0.7802010178565979, -10.08204174041748 ], [ 1.5548980236053467, 4.640198230743408, -2.5306360721588135 ], [ 3.490712881088257, 3.6158459186553955, -10.078861236572266 ], [ -3.24625301361084, 1.840885043144226, -2.5405490398406982 ], [ -1.5611660480499268, 1.081367015838623, -10.224115371704102 ], [ -1.4790459871292114, 4.598233222961426, -2.578218936920166 ], [ 0.03744399920105934, 3.942697048187256, -10.314807891845703 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_2_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1012231266982893820639826

10122312669828938206398267164241519129650668575335807167701319346783072437999199987900862952688269716716745561304362633272269327496579827289124009901083524

2025-04-16T18:09:29

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

7.53343

[ [ 0.0774872675538063, -0.10220005363225937, 1.9780229330062866 ], [ 0.7912108898162842, 0.33281034231185913, 2.9599030017852783 ], [ 0.0993112176656723, -0.19161145389080048, 1.9592818021774292 ], [ 0.796302855014801, 0.31762054562568665, 2.9143989086151123 ], [ 0.058698270469903946, -0.1423589438199997, 1.929490327835083 ], [ 0.8210647106170654, 0.317433625459671, 2.9191935062408447 ], [ 0.09660076349973679, -0.1492118090391159, 1.9449726343154907 ], [ 0.8519452214241028, 0.36843565106391907, 2.920971632003784 ], [ 0.019781919196248055, 0.008020300418138504, -0.649595320224762 ], [ -0.9578711986541748, -0.12786339223384857, 0.6149235963821411 ], [ 0.00959751009941101, 0.018331920728087425, -0.6670923829078674 ], [ -0.9534586668014526, -0.11059431731700897, 0.5693230628967285 ], [ -0.011716259643435478, 0.04077741131186485, -0.6238026022911072 ], [ -0.9440675377845764, -0.1116887778043747, 0.5806550979614258 ], [ -0.02219594083726406, 0.02404288947582245, -0.6429107189178467 ], [ -0.9762348532676697, -0.14489097893238068, 0.6421182751655579 ], [ -0.42542925477027893, -0.07666587829589844, -6.198627948760986 ], [ 0.4722023010253906, -0.030851850286126137, 1.4077297449111938 ], [ -0.3998335599899292, -0.03842420130968094, -6.253752708435059 ], [ 0.4911758601665497, -0.030534010380506516, 1.405405879020691 ], [ -0.42804402112960815, -0.04468875005841255, -6.2784857749938965 ], [ 0.49179965257644653, -0.03530273959040642, 1.3910530805587769 ], [ -0.4590824842453003, -0.0287446491420269, -6.259880065917969 ], [ 0.5006543397903442, -0.06189329922199249, 1.4367493391036987 ] ]

[ [ 88.5077133178711, -5.872736930847168, 24.456087112426758 ], [ -5.872736930847168, 90.27030944824219, 5.645293235778809 ], [ 24.456087112426758, 5.645293235778809, 136.63710021972656 ] ]

true

null

6.293219

2.426581

null

CO_6829556545983865903317347

6829556545983865903317347974532811793866489152954111860648946288884576988095727404532434890590834591904938541120450463276955109165957537396555117106726240

6390236228876682646302011481848757384532530133807661436817190628781077849860214258836924025504721221941902088230782263507678260744037046484971745557621953

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 0 ], [ 3.2112441062927246, -1.8540120124816895, -10.699142456054688 ] ]

[ [ -0.1558379977941513, -0.03445399925112724, -0.7162420153617859 ], [ 1.6411590576171875, -0.909375011920929, -7.585827827453613 ], [ 1.4405879974365234, 2.744736909866333, -0.7127799987792969 ], [ 3.240320920944214, 1.8776600360870361, -7.5854291915893555 ], [ -3.370553970336914, -0.03944699838757515, -0.7121099829673767 ], [ -1.5707069635391235, -0.9027900099754333, -7.590950965881348 ], [ -1.759158968925476, 2.7470269203186035, -0.7153570055961609 ], [ 0.026708999648690224, 1.8728879690170288, -7.586008071899414 ], [ 0.06294699758291245, 0.004614999983459711, -5.152732849121094 ], [ -1.5656330585479736, 0.942550003528595, -1.9569000005722046 ], [ 1.6716320514678955, 2.78521990776062, -5.15027379989624 ], [ 0.0424639992415905, 3.723449945449829, -1.9585449695587158 ], [ -3.14237904548645, 0.003375000087544322, -5.154537200927734 ], [ -4.775132179260254, 0.9444320201873779, -1.955886960029602 ], [ -1.5358279943466187, 2.7851200103759766, -5.152926921844482 ], [ -3.1717910766601562, 3.7299139499664307, -1.9506419897079468 ], [ 0.07389900088310242, 1.8690160512924194, -3.0334739685058594 ], [ 1.9185689687728882, 0.9940279722213745, -9.340339660644531 ], [ 1.6786400079727173, 4.6496429443359375, -3.030186891555786 ], [ 3.5339770317077637, 3.7774159908294678, -9.343111991882324 ], [ -3.136687994003296, 1.876708984375, -3.0225350856781006 ], [ -1.290004014968872, 1.008862018585205, -9.344486236572266 ], [ -1.5300190448760986, 4.649134159088135, -3.027324914932251 ], [ 0.3122729957103729, 3.791543960571289, -9.344996452331543 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_5_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1012281561191669176998080

10122815611916691769980803355974135209509627051329108981892041225725330099887040741537737200159942645932314913292715288680890679872958939210479718287812843

2025-04-16T16:50:04

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-4.42589

[ [ -0.011575100012123585, 0.03202015906572342, 0.12393022328615189 ], [ -0.42248186469078064, 0.11855805665254593, -0.05410432070493698 ], [ 0.43405288457870483, -0.1505783051252365, -0.06982289254665375 ] ]

[ [ 0.9508619904518127, -0.11481499671936035, 0.14896400272846222 ], [ -0.11481499671936035, 0.041345998644828796, 0.19757799804210663 ], [ 0.14896400272846222, 0.19757799804210663, -0.13723599910736084 ] ]

true

null

0.464705

0.345117

null

CO_8788854060984330630754660

8788854060984330630754660570437804039577087358070324218175259908728970066217041659675273109893988369644339815224247717454239687062961961278573992426027389

6898036252476069662671386054619694483253000179139582824776830868839420868519286872148947549887934546957154305174058482059273159668867470350011843002911293

[ [ 7.6982622146606445, -1.6056230068206787, 0 ], [ 7.6982622146606445, 1.6056230068206787, 0 ], [ 7.363377094268799, 0, 2.7607851028442383 ] ]

[ [ 15.108646392822266, -1.5604389905929565, 2.713625907897949 ], [ 5.1877031326293945, -0.07522200047969818, 0.6662409901618958 ], [ 17.642253875732422, 0.16556699573993683, 2.2929179668426514 ] ]

[ true, true, true ]

Mg3

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12 ]

3

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_1010928894906231849281735

10109288949062318492817356433646010437200023410450232972072122948542893849488790326726955255838897826596280610080992903950453580495759061393637983968302807

2025-04-16T21:22:14

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-24.138834

[ [ -0.015075280331075191, 1.090614676475525, -1.0795162916183472 ], [ -0.12461642920970917, 2.143061876296997, -1.2994707822799683 ], [ 0.13203288614749908, -0.028018629178404808, 0.6531373262405396 ], [ -0.0351988710463047, 0.18601109087467194, 0.2957037091255188 ], [ -0.1461542248725891, 1.3832042217254639, -1.1835192441940308 ], [ -0.06231018900871277, 1.533380389213562, -1.2545225620269775 ], [ -0.08453220874071121, 0.05312979966402054, 0.6676316857337952 ], [ 0.22981345653533936, 0.4888370633125305, 0.009431269951164722 ], [ 0.28409093618392944, 2.0650136470794678, -2.6444451808929443 ], [ -0.16942554712295532, 3.0873324871063232, -4.191468715667725 ], [ 0.13251063227653503, -1.665952205657959, 0.9257965683937073 ], [ -0.10474883019924164, -1.43068528175354, 1.0880303382873535 ], [ -0.2160962074995041, 2.4839165210723877, -2.95003342628479 ], [ 0.5192316174507141, 2.3700032234191895, -3.3089492321014404 ], [ -0.1342630386352539, -2.0845415592193604, 1.320397973060608 ], [ 0.2581200897693634, -1.2099827527999878, 0.8670887351036072 ], [ -0.15451674163341522, -0.3554007411003113, 0.28244608640670776 ], [ -0.11172845959663391, -0.05374573916196823, -0.44817450642585754 ], [ 0.21919098496437073, -2.4240915775299072, 3.133490800857544 ], [ -0.7529387474060059, -2.2058663368225098, 3.0986831188201904 ], [ 0.07702930271625519, -0.2813877463340759, -0.10812199860811234 ], [ 0.033645689487457275, -0.3326316475868225, -0.24589066207408905 ], [ -0.19868947565555573, -2.1845614910125732, 2.739954948425293 ], [ 0.4246426224708557, -2.6276755332946777, 3.632328510284424 ] ]

[ [ 23.3522891998291, 1.0539350509643555, 0.03938300162553787 ], [ 1.0539350509643555, 27.583194732666016, -32.288883209228516 ], [ 0.03938300162553787, -32.288883209228516, 20.4082088470459 ] ]

true

null

5.208525

2.160379

null

CO_3397270744219563622256552

3397270744219563622256552066395804399173289508306968262308405663014293586876775441313667444610850718659682588940336503756084049920123852761421588721187419

12274458112009570839855244740690375425070612323825551126647834004185518156088020762407360462020483687191103265651208771435211771210871600371630914969170323

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 1.6686129570007324 ], [ 3.2112441062927246, -1.8540120124816895, -15.840691566467285 ] ]

[ [ 0.005437000188976526, 0.10558199882507324, -0.13556000590324402 ], [ -4.76020622253418, -0.8198249936103821, -7.7697248458862305 ], [ 1.5551520586013794, 2.870300054550171, -0.012773999944329262 ], [ 3.207901954650879, 1.9151580333709717, -7.673460960388184 ], [ -3.1913208961486816, 0.04334599897265434, -0.12339700013399124 ], [ -1.5587340593338013, -0.7515640258789062, -7.792034149169922 ], [ -1.5814900398254395, 2.826021909713745, -0.04047999903559685 ], [ -0.05400700122117996, 1.842674970626831, -7.676303863525391 ], [ 0.04160600155591965, 0.11927500367164612, -5.296648979187012 ], [ 1.6485029458999634, -0.8957149982452393, -12.95809268951416 ], [ 1.6687710285186768, 2.655273914337158, -5.0692830085754395 ], [ 3.335829019546509, 1.8414210081100464, -12.760698318481445 ], [ -3.1043009757995605, 0.10038600116968155, -5.331445217132568 ], [ -1.4769870042800903, -0.8093910217285156, -12.948074340820312 ], [ -1.4885300397872925, 2.6401360034942627, -5.1010918617248535 ], [ 0.03560600057244301, 1.901311993598938, -12.704484939575195 ], [ 0.12605099380016327, 1.8609689474105835, -2.670536994934082 ], [ 1.7213879823684692, 0.8936060070991516, -10.156965255737305 ], [ 1.6517560482025146, 4.517991065979004, -2.403193950653076 ], [ 3.362884044647217, 3.553765058517456, -10.006550788879395 ], [ -3.1507720947265625, 1.8689730167388916, -2.5523569583892822 ], [ -1.514691948890686, 1.0083110332489014, -10.21170425415039 ], [ -1.498837947845459, 4.510062217712402, -2.430659055709839 ], [ 0.08092299848794937, 3.677154064178467, -10.094654083251953 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_8_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1011097203914694932631793

1011097203914694932631793613989452855860049993005726033092223329323275502310581186448071466906348947592041744299477973664037235799643107188361884617468635

2025-04-16T19:02:27

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-32.555088

[ [ -0.6855798363685608, 0.07740948349237442, -0.8623066544532776 ], [ 0.10843241959810257, -0.15774154663085938, -0.11972492933273315 ], [ 0.12332054227590561, 0.19261662662029266, -0.18846462666988373 ], [ 0.13291281461715698, 0.4867916405200958, -0.06395947933197021 ], [ -0.36306679248809814, -0.2262715995311737, -0.3953481614589691 ], [ 0.8868414163589478, 0.3096943497657776, 1.4061545133590698 ], [ 0.004426190163940191, -0.018065350130200386, -0.24487069249153137 ], [ -0.020499620586633682, -0.2983655631542206, -0.4220893085002899 ], [ -0.7755753993988037, -0.39846453070640564, 0.2532235383987427 ], [ 0.6062475442886353, -0.11493834108114243, 1.213685393333435 ], [ 0.36356762051582336, -0.589730978012085, 0.356645792722702 ], [ -0.0031054799910634756, 0.3959362804889679, -0.47666826844215393 ], [ -0.1319674849510193, -0.16732551157474518, -0.3489833176136017 ], [ -0.032386619597673416, -0.03568334877490997, 0.17857971787452698 ], [ -0.960688591003418, -0.6625560522079468, -1.280587077140808 ], [ -0.7839478254318237, 0.19060823321342468, 1.0164116621017456 ], [ 0.2597271203994751, 0.4439869225025177, 0.4220077395439148 ], [ 0.09038413316011429, -0.2669947147369385, 0.2951942980289459 ], [ 0.7173276543617249, 1.4640132188796997, 0.15628579258918762 ], [ -0.412747323513031, -0.24994683265686035, -0.9021114706993103 ], [ 0.6333693265914917, -0.7993364930152893, 0.7576485872268677 ], [ 0.8054257035255432, 0.20523707568645477, -0.8430637121200562 ], [ -0.30706483125686646, 0.15989966690540314, -0.1876121461391449 ], [ -0.25533339381217957, 0.05921662971377373, 0.2799609303474426 ] ]

[ [ 5.887570858001709, -1.737007975578308, 6.83145809173584 ], [ -1.737007975578308, 7.827195167541504, 2.2688729763031006 ], [ 6.83145809173584, 2.2688729763031006, 11.581707954406738 ] ]

true

null

1.732572

0.809586

null

CO_5670858917088168210641075

5670858917088168210641075339866988897119443424345330945908940372273548299373894872867198822423006472295752646213441761056354169652322244294865275848407794

4049647016621350566300974265305660789631830754087543952818823383604940534462049167891960122538838378361443490270816532187646676655906085233713747317286616

[ [ 6.705280780792236, 0, 0 ], [ 1.7544000148773193, 5.327469825744629, 0 ], [ -2.8198909759521484, -1.7758209705352783, 15.2844877243042 ] ]

[ [ 2.399868965148926, 0.676609992980957, 0.9969769716262817 ], [ 0.0755549967288971, -0.026246000081300735, 6.887380123138428 ], [ 5.495220184326172, 0.4849799871444702, 1.0856399536132812 ], [ -0.12072999775409698, 2.6978180408477783, 8.376933097839355 ], [ 4.554426193237305, 0.9969679713249207, 14.817889213562012 ], [ 3.212362051010132, -0.12311100214719772, 6.546905040740967 ], [ 1.2860889434814453, 0.8957499861717224, 14.600055694580078 ], [ 3.344088077545166, 3.088357925415039, 8.50969123840332 ], [ 2.161025047302246, 2.514364004135132, 5.799414157867432 ], [ 2.8982160091400146, 0.8980439901351929, 11.77367877960205 ], [ 7.054349899291992, 4.486731052398682, 4.183204174041748 ], [ -0.32926398515701294, 3.2815349102020264, 13.994449615478516 ], [ 5.302061080932617, 2.235029935836792, 5.859944820404053 ], [ -0.3482019901275635, 0.9079449772834778, 11.997239112854004 ], [ 3.8130860328674316, 4.289384841918945, 4.472671985626221 ], [ 3.296238899230957, 3.4663610458374023, 13.352631568908691 ], [ 2.173556089401245, 3.428860902786255, 1.8676890134811401 ], [ 1.3089749813079834, 3.517016887664795, 10.845526695251465 ], [ 3.442553997039795, 1.0069650411605835, 3.468411922454834 ], [ 1.603611946105957, 0.5827670097351074, 9.528691291809082 ], [ 5.257083892822266, 3.6322810649871826, 1.7179770469665527 ], [ 4.66051721572876, 3.2248449325561523, 11.092994689941406 ], [ 0.4875749945640564, 1.37254798412323, 3.5134799480438232 ], [ 4.8682098388671875, 0.3631330132484436, 9.199712753295898 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_1_mp-1094122_elastic_B222_dist03_6_950_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1011183301063778339379306

10111833010637783393793065858245356520579093664382285246100206889781902498736262916332786427618743560686881021677553627408902382451788174524921842906780375

2025-04-16T17:29:43

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.45632

[ [ 0.32638052105903625, -0.5273045301437378, 0.5432494282722473 ], [ -0.45843297243118286, 0.19688263535499573, 0.13615219295024872 ], [ 0.2146025151014328, -0.5541011095046997, -0.25868546962738037 ], [ 0.11026038974523544, -0.07213892787694931, -0.059437528252601624 ], [ -0.819144606590271, 1.3434276580810547, -0.6245673298835754 ], [ -0.13540078699588776, -0.043092310428619385, -0.025309229269623756 ], [ 0.12206941097974777, 0.187720388174057, -0.046888161450624466 ], [ 0.4060794413089752, 0.2688896656036377, -0.23386693000793457 ], [ 0.13166546821594238, -0.2864531874656677, -0.10835000872612 ], [ 0.28632065653800964, 1.0080647468566895, -0.09759952872991562 ], [ 0.21208058297634125, -0.1287192553281784, -0.1852346807718277 ], [ -0.6712069511413574, -0.7581067681312561, 0.47251346707344055 ], [ -0.42618975043296814, 0.2838199734687805, 0.2864241302013397 ], [ 0.04380049183964729, -0.4930326044559479, -0.41584983468055725 ], [ 0.15658266842365265, 0.5697264075279236, 0.6496778726577759 ], [ 1.8699395656585693, -0.22050903737545013, 2.3901867866516113 ], [ -1.3694144487380981, -0.7750878930091858, -2.4224486351013184 ] ]

[ [ 8.98560905456543, 0.27505800127983093, 2.9127140045166016 ], [ 0.27505800127983093, 10.34809684753418, 1.8446530103683472 ], [ 2.9127140045166016, 1.8446530103683472, 17.885452270507812 ] ]

true

null

3.042744

0.917416

null

CO_3556694504424760944633320

3556694504424760944633320198962562744641985102089355066960468299349979982603155498104354787381518878469492841831929298515351612073416271683946048716135039

9354868677933409798428623501637411350987818004045064162121730705161372751386766484227365033585805590177932473017576169217416277557403523530655466535176607

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.07556500285863876, 2.1281960010528564, 2.6945130825042725 ], [ 0.1368809938430786, 5.481249809265137, 0.012125999666750431 ], [ 3.0625550746917725, 2.000627040863037, 2.6437079906463623 ], [ -1.628669023513794, 2.8899240493774414, 0.07338699698448181 ], [ -1.3808749914169312, 4.349668025970459, 2.8621931076049805 ], [ 1.7126259803771973, 2.927445888519287, 10.196001052856445 ], [ 1.6491090059280396, 4.709351062774658, 2.5896010398864746 ], [ 3.0640830993652344, 5.484861850738525, 5.190564155578613 ], [ -0.0559380017220974, 2.0045130252838135, 7.518917083740234 ], [ -0.08995100110769272, 5.308711051940918, 5.153907775878906 ], [ 3.1914939880371094, 1.7830549478530884, 7.768014907836914 ], [ -1.5056630373001099, 2.8282248973846436, 5.137770175933838 ], [ -1.5336970090866089, 4.539206027984619, 7.618374824523926 ], [ 1.6794300079345703, 2.71712589263916, 5.128513813018799 ], [ 1.4526480436325073, 4.3102498054504395, 7.307168960571289 ], [ 0.5957890152931213, 0.4185369908809662, 0.8948220014572144 ], [ 5.9332427978515625, 0.07904300093650818, 9.290416717529297 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1012396774712930417332671

10123967747129304173326712269088786807036475484234522635664137451830499698743100578878289365354184577903016954745735015925362094906905131108989853907031843

2025-04-17T18:06:06

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.296246

[ [ -0.23989759385585785, -1.3711519241333008, 0.3168283998966217 ], [ -0.7623088955879211, -0.5274336338043213, -0.41320183873176575 ], [ 1.0226738452911377, -0.9868164658546448, -1.2493301630020142 ], [ 0.04787851870059967, -0.4133753180503845, 0.23418408632278442 ], [ -0.12203814834356308, -0.2223360538482666, 0.18183478713035583 ], [ -0.42488089203834534, -0.7321709990501404, -0.1160808727145195 ], [ -0.26563993096351624, -0.6958369612693787, -0.02526671066880226 ], [ 0.6873169541358948, -0.01639900915324688, -0.27957969903945923 ], [ 0.4193059504032135, 0.5015745162963867, -0.025951780378818512 ], [ 0.8870605230331421, 1.3905296325683594, 0.25346171855926514 ], [ 0.15915177762508392, 0.5758742690086365, -0.1027204692363739 ], [ -0.2409486621618271, 0.47566550970077515, 0.21950094401836395 ], [ -0.08618009835481644, 0.7479868531227112, 0.5475180745124817 ], [ -0.15067081153392792, 0.5080738067626953, 0.07529193162918091 ], [ -0.8912786245346069, 0.9191444516181946, 0.9279349446296692 ], [ -0.039548471570014954, -0.1533118039369583, -0.5444333553314209 ] ]

[ [ 8.605634689331055, -0.36628100275993347, -0.7130740284919739 ], [ -0.36628100275993347, 8.540854454040527, 3.648711919784546 ], [ -0.7130740284919739, 3.648711919784546, 7.669129848480225 ] ]

true

null

1.892219

0.911654

null

CO_2942539698799538956842234

2942539698799538956842234518848080302362678062024118101095013954282592170182432550699318013606606111494875170946845421913163691945586236816956348254149520

7418534122675582630183441964624379914439361187516061436104926695388292369906338411567846468754602023058244113371116503197198288182926754800387085542857869

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 2.147573947906494 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 7.143226146697998, 0.36066100001335144, 7.127216815948486 ], [ 0.17629200220108032, 0.15624099969863892, 3.6474599838256836 ], [ 6.975381851196289, 3.8149380683898926, 7.1985979080200195 ], [ 7.114105224609375, 3.7198948860168457, 3.704590082168579 ], [ 3.6513168811798096, 0.14998699724674225, 7.179411888122559 ], [ 3.675568103790283, 0.5695909857749939, 3.550265073776245 ], [ 3.6318469047546387, 3.6348628997802734, 7.163917064666748 ], [ 3.3545730113983154, 3.4021129608154297, 3.6647119522094727 ], [ 1.6013059616088867, 1.7673619985580444, 1.7315700054168701 ], [ 1.6652220487594604, 1.3840179443359375, 5.400763034820557 ], [ 1.7244670391082764, 5.008289813995361, 1.8063169717788696 ], [ 2.0360889434814453, 5.199872016906738, 5.244956016540527 ], [ 5.482631206512451, 1.665516972541809, 1.6667460203170776 ], [ 5.488767147064209, 1.743698000907898, 5.344193935394287 ], [ 5.493299961090088, 5.015567779541016, 1.6984150409698486 ], [ 5.213129043579102, 5.358864784240723, 5.4566650390625 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_8_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1012481734426032158517236

10124817344260321585172365845536067969114584644892095933582933578028689597772278554042322939314722529238209556773252839729032990496041438586527838935600993

2025-04-17T18:48:22

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-40.975201

[ [ -0.6187273263931274, 0.04912782087922096, 2.3144822120666504 ], [ -0.11485344916582108, 0.03637365996837616, -0.13658185303211212 ], [ -0.5737785696983337, -0.0154424998909235, 2.002168893814087 ], [ 0.003182779997587204, -0.06538610905408859, -0.14205479621887207 ], [ -0.6138405203819275, -0.046312570571899414, 2.1307783126831055 ], [ -0.025195030495524406, -0.05829133093357086, -0.09887415170669556 ], [ -0.5569970011711121, 0.001990820048376918, 1.944828987121582 ], [ 0.10573896020650864, 0.060102831572294235, -0.09998635202646255 ], [ 0.02863975055515766, 0.0351899117231369, 0.08916506171226501 ], [ 0.5449318885803223, 0.018558330833911896, -2.0549697875976562 ], [ 0.0076773399487137794, 0.021981190890073776, 0.07179401069879532 ], [ 0.508611798286438, 0.005355409812182188, -1.915884017944336 ], [ -0.08699168264865875, 0.021245889365673065, 0.15016722679138184 ], [ 0.6139758229255676, -0.028765179216861725, -2.0531580448150635 ], [ -0.08975102007389069, 0.044058658182621, 0.1504688262939453 ], [ 0.5979117751121521, -0.052086640149354935, -2.260042190551758 ], [ 0.007735750172287226, 0.05665098875761032, 0.25107914209365845 ], [ 0.6366497874259949, -0.014888069592416286, -2.399357795715332 ], [ 0.06765670329332352, 0.06454402953386307, 0.11610855162143707 ], [ 0.5642659068107605, 0.023673050105571747, -2.04205584526062 ], [ 0.09158524125814438, 0.034338369965553284, 0.06934665888547897 ], [ 0.6226121187210083, 0.032285548746585846, -2.14255428314209 ], [ -0.010982579551637173, 0.05310656130313873, 0.11330462992191315 ], [ 0.5356076955795288, -0.06576556712388992, -1.8965206146240234 ], [ -0.5414195656776428, -0.005762440152466297, 2.036562204360962 ], [ -0.003419829998165369, -0.09700766950845718, -0.007917920127511024 ], [ -0.5685975551605225, -0.06709688156843185, 2.168471574783325 ], [ -0.05204283073544502, -0.04110930860042572, -0.05409631133079529 ], [ -0.5548534989356995, 0.06830289959907532, 2.0223445892333984 ], [ 0.015867099165916443, -0.03231289982795715, -0.14667579531669617 ], [ -0.578551173210144, -0.02178281918168068, 1.9434832334518433 ], [ 0.03735997900366783, -0.014878540299832821, -0.123816579580307 ] ]

[ [ -0.12223000079393387, -0.10721799731254578, -12.407681465148926 ], [ -0.10721799731254578, -2.8822460174560547, 0.6047329902648926 ], [ -12.407681465148926, 0.6047329902648926, 48.25453567504883 ] ]

true

null

2.482431

1.151601

null

CO_3347721662341909178622202

3347721662341909178622202913028766470361872122192802758355427117699922973103224424298664662023829604317203590620664042190845493827507829451985215061156671

12572322097602342556335496923968125518120167181463486365385244247034557778953537199566867634280332959375336536501545961753553548704508243145088757839171233

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ -2.703360080718994, 0, 9.011199951171875 ] ]

[ [ 2.2424309253692627, 0.02085299976170063, 0.039965998381376266 ], [ 2.2835350036621094, 8.995139122009277, 4.505026817321777 ], [ 2.2117300033569336, 4.541941165924072, 0.07007300108671188 ], [ 2.250464916229248, 4.525465965270996, 4.517574787139893 ], [ 6.756784915924072, 8.996468544006348, 0.04580099880695343 ], [ 6.783909797668457, 0.025474999099969864, 4.49208402633667 ], [ 6.757603168487549, 4.518534183502197, 0.05497799813747406 ], [ 6.728789806365967, 4.48716402053833, 4.5179219245910645 ], [ 2.2304179668426514, 2.246880054473877, 2.2496390342712402 ], [ 2.247891902923584, 2.191586971282959, 6.709420204162598 ], [ 2.248750925064087, 6.745964050292969, 2.267683982849121 ], [ 2.2952969074249268, 6.7760329246521, 6.703832149505615 ], [ 6.775112152099609, 2.2328031063079834, 2.2363030910491943 ], [ 6.791050910949707, 2.243643045425415, 6.704376220703125 ], [ 6.782839775085449, 6.744190216064453, 2.247947931289673 ], [ 6.753291130065918, 6.804375171661377, 6.731974124908447 ], [ 0.004523000214248896, 8.995723724365234, 2.198029041290283 ], [ 0.012728000059723854, 8.972427368164062, 6.731451988220215 ], [ -0.034297000616788864, 4.487850189208984, 2.2609620094299316 ], [ 0.046007998287677765, 4.467329025268555, 6.73152494430542 ], [ 4.475193023681641, 8.999393463134766, 2.2604920864105225 ], [ 4.504374980926514, 0.022487999871373177, 6.703970909118652 ], [ 4.50767707824707, 4.48014497756958, 2.2516279220581055 ], [ 4.500232219696045, 4.53197717666626, 6.684762001037598 ], [ 8.951677322387695, 2.284003973007202, 0.03551400080323219 ], [ 0.011909999884665012, 2.272891044616699, 4.472153186798096 ], [ 0.0005670000100508332, 6.767603874206543, 0.06525100022554398 ], [ 0.00954500027000904, 6.76831579208374, 4.500932216644287 ], [ 4.501437187194824, 2.2586350440979004, 0.06506100296974182 ], [ 4.496383190155029, 2.261605978012085, 4.515303134918213 ], [ 4.497954845428467, 6.752584934234619, 0.06415800005197525 ], [ 4.519786834716797, 6.770908832550049, 4.498603820800781 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_11_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_1012786885819512155376880

10127868858195121553768808275012235204963604926119625504972059653850948725592094842457350492354134189353561835447832085155601441232750302736339317220913611

2025-04-16T18:06:19

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-40.053337

[ [ 0.09660083800554276, -0.4033541679382324, 0.407629132270813 ], [ -0.5959414839744568, -0.12592284381389618, -0.03147941827774048 ], [ 0.5304561257362366, -0.47374725341796875, -0.07590805739164352 ], [ -0.05079026147723198, -0.2085573971271515, -0.207125723361969 ], [ -0.5426176190376282, -0.13119393587112427, -0.017414700239896774 ], [ -0.10741487145423889, -0.3285083472728729, 0.08514737337827682 ], [ -0.39480945467948914, 0.12724493443965912, -0.3202868103981018 ], [ 0.5251588225364685, 0.3065401613712311, -0.04710397869348526 ], [ 0.2731621265411377, 0.08730261772871017, -0.18155542016029358 ], [ -0.07241080701351166, 0.8770135641098022, -0.2584245800971985 ], [ 0.1075085997581482, 0.23613877594470978, -0.03641951084136963 ], [ -0.3316752016544342, 0.2089255452156067, 0.09269198775291443 ], [ -0.44592535495758057, -0.020859520882368088, 0.21282747387886047 ], [ -0.3384135961532593, -0.002488069934770465, -0.17287637293338776 ], [ -0.31761834025382996, 0.2969900667667389, 0.17878395318984985 ], [ 0.2430456429719925, -0.09356997162103653, -0.20699110627174377 ], [ 0.12429188936948776, -0.09965924173593521, 0.4221089780330658 ], [ -0.02462106943130493, -0.08096857368946075, -0.3237721621990204 ], [ 0.44770708680152893, 0.4431498348712921, -0.02683890052139759 ], [ -0.25620660185813904, 0.7714168429374695, -0.7049130797386169 ], [ 0.4091244041919708, 0.03592570126056671, -0.2521645724773407 ], [ 0.5654230713844299, -0.3442787826061249, 0.09280824661254883 ], [ -0.05045910179615021, 0.33299922943115234, 0.044085800647735596 ], [ 0.20829707384109497, -0.3168722093105316, 0.5977033376693726 ], [ 0.7839325666427612, -0.7360681891441345, 0.4349902272224426 ], [ -0.0685947984457016, -0.47084948420524597, 0.6438407897949219 ], [ -0.1384279429912567, 0.2614915370941162, -0.21846787631511688 ], [ -0.2738185226917267, -0.005074180196970701, 0.297830730676651 ], [ -0.13549821078777313, -0.07357703894376755, -0.28765320777893066 ], [ -0.04274585098028183, -0.24688611924648285, -0.13507568836212158 ], [ -0.16227424144744873, 0.07679014652967453, 0.1853182315826416 ], [ 0.03553304076194763, 0.10051514208316803, -0.19128544628620148 ] ]

[ [ -5.0643720626831055, -1.012465000152588, -0.3452790081501007 ], [ -1.012465000152588, -4.244132995605469, -1.6312769651412964 ], [ -0.3452790081501007, -1.6312769651412964, -2.9224700927734375 ] ]

true

null

1.159984

0.511356

null

CO_2265040919690760660066602

226504091969076066006660298366854778711106120224023539121028731756957777811913243219256020803875953384183599410170882263920452722580388470416552636975109

1169890228766878572212646274524049302982264369881780999306487836444440262309096876024393607362226016497828745211609272146201478840052530108396947294289158

[ [ 9.011199951171875, 0, 0 ], [ 0, 11.714559555053711, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.276068925857544, 0.10788100212812424, 8.926717758178711 ], [ 2.427177906036377, 11.599662780761719, 4.506336212158203 ], [ 2.0989720821380615, 4.718339920043945, 0.10474599897861481 ], [ 2.237097978591919, 4.6277570724487305, 4.581573963165283 ], [ 6.815414905548096, 11.610553741455078, 8.962484359741211 ], [ 6.91533088684082, 0.14217700064182281, 4.429451942443848 ], [ 6.821883201599121, 4.593161106109619, 0.0072639998979866505 ], [ 6.588260173797607, 4.403717041015625, 4.589580059051514 ], [ 2.119652032852173, 2.2144129276275635, 2.222353935241699 ], [ 2.141249895095825, 1.8966259956359863, 6.7800397872924805 ], [ 2.2304179668426514, 6.696095943450928, 2.339648962020874 ], [ 2.4250218868255615, 6.8835248947143555, 6.744146823883057 ], [ 6.849491119384766, 2.122775077819824, 2.1495048999786377 ], [ 6.8643388748168945, 2.1947710514068604, 6.747572898864746 ], [ 6.904294013977051, 6.685455799102783, 2.220676898956299 ], [ 6.653205871582031, 7.050156116485596, 6.925510883331299 ], [ 0.03280600160360336, 11.60343074798584, 1.9146740436553955 ], [ 9.00308895111084, 11.464035034179688, 6.9241461753845215 ], [ 8.809494018554688, 4.411070823669434, 2.2982559204101562 ], [ 0.19098000228405, 4.298364162445068, 6.898388862609863 ], [ 4.325282096862793, 11.63188362121582, 2.2887070178985596 ], [ 4.430667877197266, 0.11848899722099304, 6.756494998931885 ], [ 4.516511917114258, 4.359139919281006, 2.239732027053833 ], [ 4.396458148956299, 4.6635589599609375, 6.64260721206665 ], [ 8.74986743927002, 2.4217441082000732, 8.913443565368652 ], [ 0.07376299798488617, 2.360024929046631, 4.318982124328613 ], [ 0.08402299880981445, 6.835256099700928, 0.06261000037193298 ], [ 0.051601000130176544, 6.829030990600586, 4.492221832275391 ], [ 4.557058811187744, 2.281593084335327, 0.06767000257968903 ], [ 4.447865962982178, 2.29754900932312, 4.568324089050293 ], [ 4.536502838134766, 6.735012054443359, 0.08285699784755707 ], [ 4.594149112701416, 6.849947929382324, 4.461277961730957 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_2_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_4445590877599686433213199

4445590877599686433213199696414282332566670152451705864641141127858119236474927457093103202220482472527180817920687881835864523609232487309880477163472706

2025-04-16T17:09:42

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

9.551642

[ [ 8.94019889831543, 0.008278469555079937, 0.042904190719127655 ], [ 8.913723945617676, -0.01869601011276245, -0.007772880140691996 ], [ 8.996806144714355, -0.04505359008908272, -0.041204649955034256 ], [ 8.866647720336914, 0.020977569743990898, 0.003853699890896678 ], [ -8.085551261901855, -0.03219008818268776, 0.03335278108716011 ], [ -8.053756713867188, 0.025664180517196655, -0.02197876013815403 ], [ -8.152880668640137, -0.040675241500139236, -0.025554440915584564 ], [ -8.006587028503418, -0.04673999920487404, 0.004627909976989031 ], [ 8.142843246459961, 0.015360499732196331, -0.001947559998370707 ], [ 8.136536598205566, -0.022393139079213142, 0.018272869288921356 ], [ 8.128647804260254, 0.009269519709050655, 0.01956533081829548 ], [ 7.974483489990234, -0.027474289759993553, -0.03740793839097023 ], [ -8.995521545410156, 0.04283294826745987, 0.040360771119594574 ], [ -8.989591598510742, 0.09126415103673935, -0.010744430124759674 ], [ -8.978289604187012, 0.05485165864229202, -0.013759640045464039 ], [ -8.837696075439453, -0.035275671631097794, -0.0025675001088529825 ] ]

[ [ 139.36471557617188, -0.05189500004053116, 0.06675700098276138 ], [ -0.05189500004053116, 33.33727264404297, 0.0028840000741183758 ], [ 0.06675700098276138, 0.0028840000741183758, 33.338924407958984 ] ]

true

null

8.997013

8.512609

null

CO_5232733571437257546437669

5232733571437257546437669724773409125460704844839344398669043021346098197526594083816712671250900702336075991936969308008162668292644273754780646982013697

12658097099682181685898816494970617542798560403140143275619711151715961628935334658961404055821797684901275964971691914164920864080964582045357578751386496

[ [ 5.011005878448486, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.22265100479125977, 0.004317000042647123, 7.1558837890625 ], [ 0.22763699293136597, 7.154613971710205, 3.5789999961853027 ], [ 0.21810300648212433, 3.585921049118042, 0.002633000025525689 ], [ 0.21991799771785736, 3.5837759971618652, 3.5816640853881836 ], [ 3.358617067337036, 7.1549530029296875, 7.157194137573242 ], [ 3.3620779514312744, 0.005836999975144863, 3.5760550498962402 ], [ 3.3570539951324463, 3.5810000896453857, 7.158425807952881 ], [ 3.352154016494751, 3.574512004852295, 3.5815908908843994 ], [ 2.008450984954834, 1.7886929512023926, 1.7886500358581543 ], [ 2.009181022644043, 1.776610016822815, 5.369671821594238 ], [ 2.0116519927978516, 5.36651611328125, 1.7924970388412476 ], [ 2.014448881149292, 5.371687889099121, 5.367370128631592 ], [ 0.13645300269126892, 1.7860970497131348, 1.7861729860305786 ], [ 0.13695600628852844, 1.7896629571914673, 5.368282794952393 ], [ 0.13856500387191772, 5.36674690246582, 1.787727952003479 ], [ 0.13353599607944489, 5.377695083618164, 5.3744001388549805 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_1_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_4450337427718171808087553

4450337427718171808087553492602092264383539970763828602472428515548869892297056470380130738845728992350007519728810297260543251964083471865919243046342210

2025-04-16T17:14:08

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-34.749756

[ [ 0.09275329858064651, -0.22836199402809143, 0.20327593386173248 ], [ -0.14852483570575714, 0.13748835027217865, 0.09891699254512787 ], [ 0.347632497549057, -0.48870664834976196, 0.113191619515419 ], [ -0.02239299938082695, -0.21111401915550232, -0.004533850122243166 ], [ -0.13695654273033142, 0.18069279193878174, 0.3141632676124573 ], [ -0.1562274545431137, -0.31297311186790466, 0.01954670064151287 ], [ -0.1590266078710556, -0.27478376030921936, 0.06775087863206863 ], [ 0.46071508526802063, 0.2122480869293213, -0.1650637686252594 ], [ 0.2905113995075226, -0.18965932726860046, -0.05867047980427742 ], [ 0.10849261283874512, 0.9875204563140869, -0.2765261232852936 ], [ 0.13157886266708374, 0.05649542063474655, -0.30493611097335815 ], [ -0.46661922335624695, -0.26488038897514343, -0.23169806599617004 ], [ -0.1806170493364334, 0.16331127285957336, 0.15133553743362427 ], [ -0.12136221677064896, 0.31557413935661316, -0.19644173979759216 ], [ -0.3585498631000519, 0.09619767963886261, 0.02900589071214199 ], [ 0.38657239079475403, -0.47957542538642883, -0.505082368850708 ], [ -0.2059146910905838, -0.0772932693362236, 0.5856138467788696 ], [ -0.16516143083572388, 0.4146665632724762, -0.1070554107427597 ], [ 0.2657848596572876, 0.03556821122765541, -0.2456263154745102 ], [ -0.4656318426132202, 0.37052714824676514, -0.0012704100226983428 ], [ 0.1882304698228836, -0.034988440573215485, -0.11565376818180084 ], [ 0.1549300104379654, -0.3035857677459717, 0.2094990313053131 ], [ -0.19302277266979218, 0.05628225952386856, -0.18152174353599548 ], [ 0.3528154790401459, -0.16065649688243866, 0.6017876863479614 ] ]

[ [ 0.2419009953737259, -0.17980100214481354, -0.1355379968881607 ], [ -0.17980100214481354, 1.6087230443954468, 2.168729066848755 ], [ -0.1355379968881607, 2.168729066848755, 9.985081672668457 ] ]

true

null

1.031229

0.448672

null

CO_4099009495733548843516152

4099009495733548843516152819228387072842985799541837822762773806829668792451104735813219829046531701302572951240791216148211017571589320964964104600271313

3773221302353881741288548832432752426577074749090272835992891989801218825397913040197700555965265924479772442652658190197548617617282146103083787011129007

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 0 ], [ -1.374101996421814, -1.8540120124816895, -15.2844877243042 ] ]

[ [ -6.36710786819458, 0.022453000769019127, -0.22020700573921204 ], [ -1.4500830173492432, 4.603687763214111, -7.6627960205078125 ], [ 1.5370359420776367, 2.8456668853759766, -0.06570299714803696 ], [ -3.2120649814605713, 1.9589200019836426, -7.61746883392334 ], [ 0.07295800000429153, 5.464748859405518, -0.1732580065727234 ], [ -1.4826630353927612, -0.8119170069694519, -7.746660232543945 ], [ -1.5400099754333496, 2.7545111179351807, -0.1494629979133606 ], [ -0.071881003677845, 1.8190220594406128, -7.643732070922852 ], [ -6.430558204650879, -0.026089999824762344, -5.157546043395996 ], [ -4.836525917053223, -0.997763991355896, -12.665342330932617 ], [ -4.752811908721924, 2.7532870769500732, -5.103363990783691 ], [ -3.0668509006500244, 2.0197839736938477, -12.68686294555664 ], [ -3.0864410400390625, -0.05151300132274628, -5.204441070556641 ], [ -1.4705129861831665, -0.8213289976119995, -12.679097175598145 ], [ -1.462257981300354, 2.751255989074707, -5.156206130981445 ], [ 0.015339000150561333, 2.1370151042938232, -12.571776390075684 ], [ 0.10379599779844284, 1.817775011062622, -2.8092041015625 ], [ -4.735340118408203, 0.836080014705658, -10.129227638244629 ], [ 1.5763380527496338, 4.605329990386963, -2.593003034591675 ], [ -3.006545066833496, 3.6091461181640625, -10.133318901062012 ], [ -3.2293169498443604, 1.844167947769165, -2.579490900039673 ], [ -1.5522090196609497, 1.0447039604187012, -10.238842964172363 ], [ -1.5131210088729858, 4.565327167510986, -2.6335439682006836 ], [ 0.06530500203371048, 3.8550400733947754, -10.299620628356934 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_10_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_4451530301089308984512884

4451530301089308984512884103795529904567699403233567494695035013272508738801121432873794334756015028015248764939196563487795392348732004874321209161636415

2025-04-16T17:55:48

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-27.342211

[ [ -0.008994869887828827, 0.7401739954948425, -0.8342553973197937 ], [ -0.10754600167274475, 1.170702338218689, -0.8845787644386292 ], [ 0.13215023279190063, -0.11429647356271744, 0.7610477805137634 ], [ -0.058896660804748535, 0.18300756812095642, 0.3602456748485565 ], [ -0.13159723579883575, 0.9791809320449829, -0.8906246423721313 ], [ -0.06236448884010315, 0.7424255609512329, -0.9570785760879517 ], [ -0.10581155121326447, -0.007119900081306696, 0.7492624521255493 ], [ 0.22738288342952728, 0.5568183064460754, -0.009580539539456367 ], [ 0.1854228377342224, 0.9657542705535889, -1.653024673461914 ], [ -0.12709340453147888, 1.878658652305603, -2.8520724773406982 ], [ 0.1418318748474121, -0.8244322538375854, 0.5704604387283325 ], [ -0.14691486954689026, -0.9649671912193298, 0.8025103211402893 ], [ -0.1745568960905075, 1.274867296218872, -1.7512476444244385 ], [ 0.24358150362968445, 1.3851642608642578, -2.3585615158081055 ], [ -0.19573378562927246, -1.0128813982009888, 0.8996671438217163 ], [ 0.2798151969909668, -0.8010371923446655, 0.6148203611373901 ], [ -0.15536275506019592, -0.4285166263580322, 0.34737005829811096 ], [ -0.1144280806183815, -0.061840418726205826, -0.5086876749992371 ], [ 0.18184685707092285, -1.2657110691070557, 1.9603004455566406 ], [ -0.39876317977905273, -0.9593877196311951, 1.8020626306533813 ], [ 0.09198932349681854, -0.3326939642429352, -0.09083045274019241 ], [ 0.052282191812992096, -0.40092843770980835, -0.26643437147140503 ], [ -0.06648509204387665, -1.2048815488815308, 1.7657480239868164 ], [ 0.318257212638855, -1.4980875253677368, 2.4234843254089355 ] ]

[ [ 14.421904563903809, 0.6085000038146973, 0.3687700033187866 ], [ 0.6085000038146973, 24.372957229614258, -28.311857223510742 ], [ 0.3687700033187866, -28.311857223510742, 18.84978675842285 ] ]

true

null

3.417576

1.41648

null

CO_3310708443580457610593288

3310708443580457610593288868263907440871706234308967676426283639146551595785776360076042585023426378762604055105218441000807377006493367567278490225870554

6164139000320339873955493788649645771108882120177721771721007391241180904512817611320418466814898668826306256916882648301097561834154002577619857624582655

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 1.6686129570007324 ], [ 3.2112441062927246, -1.8540120124816895, -15.840691566467285 ] ]

[ [ 0.005748999770730734, 0.13693100214004517, -0.16325600445270538 ], [ 1.6666159629821777, -0.7662259936332703, -7.801819801330566 ], [ 1.5514910221099854, 2.8795719146728516, 0.0035379999317228794 ], [ 3.2071259021759033, 1.924456000328064, -7.6651930809021 ], [ -3.191433906555176, 0.07228799909353256, -0.15144899487495422 ], [ -1.5544400215148926, -0.7005280256271362, -7.825514793395996 ], [ -1.5799050331115723, 2.831455945968628, -0.027093999087810516 ], [ -0.0565200001001358, 1.848207950592041, -7.672642230987549 ], [ 0.044690001755952835, 0.172884002327919, -5.362912178039551 ], [ 1.6444669961929321, -0.8355510234832764, -13.052339553833008 ], [ 1.6706509590148926, 2.606247901916504, -5.041014194488525 ], [ 3.3411240577697754, 1.8135360479354858, -12.737133026123047 ], [ -3.102447032928467, 0.15877799689769745, -5.4071760177612305 ], [ -1.4597090482711792, -0.7513949871063232, -13.02609634399414 ], [ -1.4843829870224, 2.5818469524383545, -5.069974899291992 ], [ 0.03623799979686737, 1.883944034576416, -12.678006172180176 ], [ 0.12428200244903564, 1.8520129919052124, -2.6791350841522217 ], [ 1.719099998474121, 0.8845660090446472, -10.158912658691406 ], [ 1.6461460590362549, 4.453858852386475, -2.3269529342651367 ], [ 3.352086067199707, 3.488537073135376, -9.925982475280762 ], [ -3.1564810276031494, 1.8620209693908691, -2.553407907485962 ], [ -1.5176169872283936, 1.008249044418335, -10.216835021972656 ], [ -1.5049370527267456, 4.449382781982422, -2.364406108856201 ], [ 0.08253099769353867, 3.6201469898223877, -10.016457557678223 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_8_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_4449924077645721618221201

4449924077645721618221201100655371143676850423457264340423885867212319814269507665272682902715038275517772478190216639448168973839618991853426138891361463

2025-04-16T19:03:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.275925

[ [ -0.045693539083004, -0.4447867274284363, 0.08132007718086243 ], [ -0.13179762661457062, -0.2870500385761261, -0.055943649262189865 ], [ 0.2160806804895401, -0.15543262660503387, -0.2397877424955368 ], [ -0.00511689018458128, -0.06285356730222702, 0.09237591177225113 ], [ -0.0064092399552464485, -0.21585647761821747, 0.025005720555782318 ], [ -0.04888610169291496, -0.3016766905784607, 0.00562128983438015 ], [ -0.10001154243946075, -0.13380864262580872, -0.026863660663366318 ], [ 0.19578233361244202, 0.0067447698675096035, -0.020239170640707016 ], [ 0.08840487897396088, 0.04657625034451485, -0.06356669217348099 ], [ 0.11277893930673599, 0.3545065224170685, 0.041980449110269547 ], [ 0.05331378057599068, 0.27106600999832153, -0.02948593907058239 ], [ -0.08969084173440933, 0.2324991077184677, 0.05616025999188423 ], [ -0.02232182025909424, 0.10963453352451324, 0.12170729786157608 ], [ -0.044577840715646744, 0.06286150962114334, -0.019756339490413666 ], [ -0.18446333706378937, 0.34094375371932983, 0.15618489682674408 ], [ 0.01260336022824049, 0.17661193013191223, -0.1247108206152916 ] ]

[ [ -6.627839088439941, 0.21815399825572968, -0.05049299821257591 ], [ 0.21815399825572968, -5.212075233459473, -0.2835870087146759 ], [ -0.05049299821257591, -0.2835870087146759, -6.636966228485107 ] ]

true

null

0.454462

0.2525

null

CO_4168534356619665395779461

4168534356619665395779461828458102837714011665787848397934803808212889483345034476932271471685160754416578393323149920157542397584515926279879153203554654

1283020336223307435073358364841889996762377540559241427979745158577134001197620563624322216323586339376077963771853661628756438035903750734805188875555897

[ [ 7.1585798263549805, 0, 0 ], [ 0, 9.306154251098633, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 7.15840482711792, 0.025722000747919083, 7.123095989227295 ], [ 0.059379998594522476, 9.254487991333008, 3.576106071472168 ], [ 7.095376014709473, 3.654690980911255, 0.030309999361634254 ], [ 7.146334171295166, 3.621324062347412, 3.6061339378356934 ], [ 3.598283052444458, 9.259910583496094, 7.1384968757629395 ], [ 3.627497911453247, 0.03982900083065033, 3.548358917236328 ], [ 3.5973079204559326, 3.603908061981201, 0.0023129999171942472 ], [ 3.510011911392212, 3.5373449325561523, 3.6041979789733887 ], [ 1.7348380088806152, 1.7762869596481323, 1.7759989500045776 ], [ 1.7447220087051392, 1.661892056465149, 5.375058174133301 ], [ 1.7744430303573608, 5.355763912200928, 1.8163230419158936 ], [ 1.8452279567718506, 5.420494079589844, 5.36033821105957 ], [ 5.398915767669678, 1.746953010559082, 1.7496169805526733 ], [ 5.402135848999023, 1.770643949508667, 5.3626861572265625 ], [ 5.413114070892334, 5.35247802734375, 1.775354027748108 ], [ 5.321227073669434, 5.482058048248291, 5.424252986907959 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_2_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_4460969768773138774228411

4460969768773138774228411762067752004652475683630134673941367839714900281935571853987657498676377169620560544242049203409492342212568131661398205637954894

2025-04-16T19:56:42

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.523104

[ [ 0.0883476734161377, -0.25924110412597656, 0.17440706491470337 ], [ -0.3343004584312439, 0.09669236093759537, 0.10839880257844925 ], [ 0.2874948978424072, -0.4453427791595459, -0.17239421606063843 ], [ 0.13608287274837494, -0.01285714004188776, -0.25481799244880676 ], [ -0.21055836975574493, 0.3148103356361389, 0.053164608776569366 ], [ 0.12255723029375076, -0.3708817958831787, 0.13519586622714996 ], [ -0.16185705363750458, 0.00860918965190649, -0.05961893871426582 ], [ 0.24594764411449432, -0.07862594723701477, 0.07288146018981934 ], [ 0.3971405327320099, -0.12009444832801819, -0.15146714448928833 ], [ 0.286947637796402, 0.5175706148147583, 0.10752922296524048 ], [ 0.15793293714523315, 0.0015865199966356158, -0.22114601731300354 ], [ -0.3785022497177124, -0.19564691185951233, 0.013715130276978016 ], [ -0.17376607656478882, 0.35443115234375, 0.13855592906475067 ], [ -0.1399364173412323, 0.06882821023464203, -0.057633258402347565 ], [ -0.32353076338768005, 0.12016019225120544, 0.11322210729122162 ] ]

[ [ -1.7641860246658325, -0.6041799783706665, 0.06568600237369537 ], [ -0.6041799783706665, -0.7640789747238159, 0.22779400646686554 ], [ 0.06568600237369537, 0.22779400646686554, 0.38378798961639404 ] ]

true

null

0.601482

0.364107

null

CO_4176298848202844081792713

417629884820284408179271324811113613190547127622773662125482915791623268965850674437425824224251394384043995920721242761232019268263331500534110634341336

946298083101201571858934886480708174639761235242357942104531623222298356157982529911438981867093922276606660104453466359078604783146288545584067421784911

[ [ 3.186044931411743, -5.518391132354736, 0 ], [ 3.186044931411743, 5.518391132354736, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.6668139696121216, -0.7796000242233276, 9.090444564819336 ], [ 3.3388209342956543, 1.8556989431381226, 3.956918954849243 ], [ 3.136106014251709, 2.039776086807251, 9.219253540039062 ], [ 3.232435941696167, -3.47737193107605, 3.9931910037994385 ], [ 3.273258924484253, -3.670905113220215, 9.151932716369629 ], [ 4.950977802276611, -0.7293030023574829, 3.8977510929107666 ], [ 4.860249996185303, -0.8106709718704224, 9.181686401367188 ], [ 1.5007009506225586, 0.8478360176086426, 1.456794023513794 ], [ 1.5473870038986206, 0.9233909845352173, 6.510074138641357 ], [ 3.14725399017334, 3.491805076599121, 1.3822640180587769 ], [ 3.2114310264587402, 3.670866012573242, 6.594966888427734 ], [ 3.317858934402466, -1.6989459991455078, 1.3671940565109253 ], [ 3.2769739627838135, -1.8679510354995728, 6.478084087371826 ], [ 4.879845142364502, 0.965520977973938, 1.3680440187454224 ], [ 4.8944501876831055, 0.900443971157074, 6.5122480392456055 ] ]

[ true, true, true ]

Mg15

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

15

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_vacancies_Vac_0_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_4462411874537363708705842

4462411874537363708705842916342975881939370995587136367425569041311278355584707157408523573037480434630440963724764019560474309189284520431704551792830273

2025-04-16T20:10:06

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-30.300652

[ [ 0.03591018170118332, -0.2517302334308624, 0.05589886009693146 ], [ -0.04146995022892952, -0.3281719386577606, -0.058517150580883026 ], [ 0.15064483880996704, 0.161924809217453, -0.12442600727081299 ], [ -0.006360690109431744, 0.011888420209288597, 0.05338868126273155 ], [ -0.03355614095926285, -0.2104548215866089, 0.07879432290792465 ], [ -0.023659249767661095, -0.41106823086738586, -0.16094885766506195 ], [ -0.07398053258657455, 0.19377973675727844, 0.025843840092420578 ], [ 0.25319650769233704, 0.17497284710407257, -0.08887737989425659 ], [ 0.1342369168996811, -0.3198091685771942, 0.21153414249420166 ], [ 0.10295622795820236, -0.2597942650318146, 0.33731117844581604 ], [ 0.07770004868507385, 0.14425253868103027, -0.12881243228912354 ], [ -0.22441214323043823, -0.0032077000942081213, -0.15910404920578003 ], [ -0.11723597347736359, -0.18524114787578583, 0.32460442185401917 ], [ -0.08587589859962463, -0.3784943222999573, 0.3763202130794525 ], [ -0.19987741112709045, 0.19543631374835968, 0.037857379764318466 ], [ 0.17467108368873596, -0.07437819242477417, -0.3049357235431671 ], [ -0.14360733330249786, -0.07484693080186844, 0.23535336554050446 ], [ -0.08875413984060287, 0.008757360279560089, -0.30180200934410095 ], [ 0.11012213677167892, 0.467867374420166, -0.06305520236492157 ], [ -0.16108262538909912, 0.5465613603591919, -0.10556378215551376 ], [ 0.08220739662647247, -0.05825589969754219, -0.11858118325471878 ], [ 0.014323320239782333, -0.17859594523906708, -0.14154022932052612 ], [ -0.09015344083309174, 0.43587467074394226, -0.049708981066942215 ], [ 0.15404245257377625, 0.39276453852653503, 0.06896214932203293 ] ]

[ [ -9.498922348022461, 0.018174000084400177, -0.657168984413147 ], [ 0.018174000084400177, -14.365351676940918, -1.988955020904541 ], [ -0.657168984413147, -1.988955020904541, -8.792835235595703 ] ]

true

null

0.5795

0.330381

null

CO_8753948918423411846414581

8753948918423411846414581347929305504182944832663333940515271697185048321397085924863717270692064602190797578050004020473039635849653798308806567926853135

12525596526100050236903921623425385232464784000111188066051328487635580586809785786748995429148392553347759282950744072964455520979947609055451774776180867

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 7.230655193328857, 0 ], [ 3.2112441062927246, -2.4102160930633545, -15.2844877243042 ] ]

[ [ 0.008204000070691109, 0.040463000535964966, -0.08972100168466568 ], [ 1.6688640117645264, -0.9635400176048279, -7.7107062339782715 ], [ -4.866825103759766, 2.8852601051330566, -0.035158999264240265 ], [ -3.2126169204711914, 1.9146260023117065, -7.675763130187988 ], [ 0.023864999413490295, 7.203039169311523, -0.07454600185155869 ], [ -1.5535860061645508, -0.8813499808311462, -7.738674163818359 ], [ -1.5800800323486328, 2.83951997756958, -0.06110600009560585 ], [ -0.05222800001502037, 1.8397910594940186, -7.678246021270752 ], [ 0.023072000592947006, -0.014750000089406967, -5.148038864135742 ], [ 1.6381189823150635, -1.0587849617004395, -12.764677047729492 ], [ 1.664674997329712, 2.776901960372925, -5.130386829376221 ], [ 3.332395076751709, 1.9038779735565186, -12.815526008605957 ], [ -3.1135919094085693, -0.04015300050377846, -5.1732869148254395 ], [ -1.502959966659546, -0.9577599763870239, -12.773749351501465 ], [ -1.4936230182647705, 2.7739689350128174, -5.16767692565918 ], [ 0.03280999884009361, 1.9596500396728516, -12.756710052490234 ], [ 0.12471000105142593, 1.8611830472946167, -2.676719903945923 ], [ 1.7200039625167847, 0.8901559710502625, -10.158975601196289 ], [ 1.6596169471740723, 4.669164180755615, -2.5490128993988037 ], [ 3.394144058227539, 3.7042078971862793, -10.155451774597168 ], [ -3.1529901027679443, 1.869022011756897, -2.556731939315796 ], [ -1.5166809558868408, 1.0073939561843872, -10.214653015136719 ], [ -1.4819469451904297, 4.6534528732299805, -2.567301034927368 ], [ 0.08732999861240387, 3.8305370807647705, -10.247357368469238 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_2_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_4468905964155905349705267

4468905964155905349705267826705465838029687712547271770847758047449584334976068483256072052988854910391766252380838536712665905115123847288457401921063441

2025-04-16T20:15:15

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

38.480125

[ [ -0.24337893724441528, -0.08713646978139877, 15.191585540771484 ], [ 0.12020306289196014, -0.245979443192482, -15.48378849029541 ], [ 0.05139626935124397, 0.04678317904472351, 14.98507308959961 ], [ 0.15165205299854279, -0.13581311702728271, -15.157221794128418 ], [ -0.10612370818853378, -0.0192252304404974, 14.919057846069336 ], [ 0.06852547079324722, 0.21947883069515228, -15.21640396118164 ], [ 0.19580206274986267, -0.025009920820593834, 15.21236515045166 ], [ -0.20299771428108215, -0.21303488314151764, -15.417464256286621 ], [ -0.022297170013189316, 0.3628113269805908, 15.347074508666992 ], [ 0.15374520421028137, 0.11558879911899567, -15.138699531555176 ], [ -0.170923113822937, -0.15470288693904877, 14.980415344238281 ], [ 0.032406799495220184, 0.1415831446647644, -14.768229484558105 ], [ 0.007093170192092657, -0.04029577970504761, 15.538228034973145 ], [ -0.09898200631141663, 0.12426485121250153, -15.288908004760742 ], [ 0.23368170857429504, -0.37473079562187195, 15.7916259765625 ], [ -0.1698034554719925, 0.28541725873947144, -15.477622032165527 ] ]

[ [ 24.33563995361328, -0.01141900010406971, -0.21866300702095032 ], [ -0.01141900010406971, 24.31791877746582, 0.08754000067710876 ], [ -0.21866300702095032, 0.08754000067710876, 194.4966583251953 ] ]

true

null

15.7978

15.246547

null

CO_4884913576118402004237486

4884913576118402004237486771614601663147841887060671072430365568008587682835873941074049169344319804889260994436896345207244454730781274029276097496646561

10678015606651538394085271712047320452373708131236199011092445635556803123937231341769104417031765383715017968025111751842769474326093401970315088215569456

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 5.011005878448486 ] ]

[ [ 7.158417224884033, 0.012749000452458858, 0.058090999722480774 ], [ 0.01827700063586235, 7.147556781768799, 3.507519006729126 ], [ 7.138908863067627, 3.6023170948028564, 0.07877500355243683 ], [ 7.155227184295654, 3.5918400287628174, 3.5159718990325928 ], [ 3.5847818851470947, 7.149040222167969, 0.06249900162220001 ], [ 3.5937650203704834, 0.016573000699281693, 3.499429941177368 ], [ 3.5854129791259766, 3.587315082550049, 0.06976400315761566 ], [ 3.5575859546661377, 3.5666990280151367, 3.5156960487365723 ], [ 1.7730560302734375, 1.785917043685913, 1.8569350242614746 ], [ 1.7761479616165161, 1.75027596950531, 0.290569007396698 ], [ 1.7846670150756836, 5.360426902770996, 1.8681139945983887 ], [ 1.806527018547058, 5.380098819732666, 0.28673601150512695 ], [ 5.377869129180908, 1.7764359712600708, 1.8483879566192627 ], [ 5.3788042068481445, 1.7838250398635864, 0.2871910035610199 ], [ 5.383143901824951, 5.358903884887695, 1.8561489582061768 ], [ 5.354629039764404, 5.398665904998779, 0.3056269884109497 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_5_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_4471499784397058476507747

4471499784397058476507747065809498305474510794220641630822525708503923249729600842513150416011973008527199232128155252778045859377463735555853122857686602

2025-04-16T16:05:15

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.18932

[ [ -0.3594729006290436, 0.01297437958419323, 1.0591487884521484 ], [ -0.12935833632946014, 0.04164909943938255, -0.2639678120613098 ], [ -0.31589260697364807, -0.0757085531949997, 0.895313024520874 ], [ 0.0286000594496727, -0.09034031629562378, -0.25835826992988586 ], [ -0.4231182634830475, -0.03695119917392731, 0.9851648211479187 ], [ -0.01825002022087574, -0.07814870774745941, -0.20409415662288666 ], [ -0.3769121468067169, 0.007286259904503822, 0.8833630084991455 ], [ 0.172738716006279, 0.08295579999685287, -0.2023799568414688 ], [ 0.013778760097920895, 0.05359731987118721, 0.18807855248451233 ], [ 0.3366680443286896, 0.08092617988586426, -0.9584144353866577 ], [ -0.00688952999189496, 0.04424111172556877, 0.17395983636379242 ], [ 0.2783035933971405, -0.011099990457296371, -0.8515967726707458 ], [ -0.1424107700586319, 0.03565585985779762, 0.28185632824897766 ], [ 0.36902645230293274, -0.014627460390329361, -0.9389412999153137 ], [ -0.1450895071029663, 0.05665447935461998, 0.2777555286884308 ], [ 0.3851467967033386, -0.09987807273864746, -1.1089935302734375 ], [ -0.023171329870820045, 0.09196347743272781, 0.42055657505989075 ], [ 0.39400047063827515, 0.037370309233665466, -1.1845128536224365 ], [ 0.06394129246473312, 0.08568332344293594, 0.2318398803472519 ], [ 0.303847998380661, 0.0798724964261055, -0.9540379643440247 ], [ 0.10085885971784592, 0.04860787093639374, 0.16060173511505127 ], [ 0.43492910265922546, 0.012218549847602844, -1.0031850337982178 ], [ -0.0400807186961174, 0.07913825660943985, 0.22469423711299896 ], [ 0.341520220041275, -0.09682513773441315, -0.8107660412788391 ], [ -0.2592925429344177, -0.038952410221099854, 0.9116290211677551 ], [ 0.012429050169885159, -0.12952643632888794, -0.07961127161979675 ], [ -0.3437265157699585, -0.07927840203046799, 0.9710431098937988 ], [ -0.039872150868177414, -0.07238347083330154, -0.14361883699893951 ], [ -0.35229888558387756, 0.044514961540699005, 0.9091029763221741 ], [ 0.047832831740379333, -0.03394455835223198, -0.26569864153862 ], [ -0.3711037337779999, -0.017963699996471405, 0.8900893330574036 ], [ 0.06332763284444809, -0.01966926082968712, -0.23601305484771729 ] ]

[ [ 2.667371988296509, -0.10568200051784515, -9.749852180480957 ], [ -0.10568200051784515, 0.24059900641441345, 0.7806130051612854 ], [ -9.749852180480957, 0.7806130051612854, 34.57883834838867 ] ]

true

null

1.248881

0.637557

null

CO_6142991442255273061552286

6142991442255273061552286400617136259817989962559432966761716896874876604221056603447761299691637019825931412332716607523576819347349169931509340601541774

6956185397017425654672734201186543350844837407189339409098628230085199199067527446007449733873462404050476616160600854913529890960757138526411261717919502

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ -2.703360080718994, 0, 9.011199951171875 ] ]

[ [ 2.2184250354766846, 0.030424999073147774, 0.12862500548362732 ], [ 2.291574001312256, 8.990118980407715, 4.49939489364624 ], [ 2.177217960357666, 4.5552449226379395, 0.16099700331687927 ], [ 2.2497971057891846, 4.530876159667969, 4.516727924346924 ], [ 6.735919952392578, 8.989212989807129, 0.13129599392414093 ], [ 6.793067932128906, 0.0333469994366169, 4.482799053192139 ], [ 6.738899230957031, 4.523694038391113, 0.1383640021085739 ], [ 6.721177101135254, 4.482122898101807, 4.518712997436523 ], [ 2.2225539684295654, 2.2458629608154297, 2.2520360946655273 ], [ 2.2637739181518555, 2.168673038482666, 6.62490701675415 ], [ 2.2473509311676025, 6.741979122161865, 2.276573896408081 ], [ 2.3283491134643555, 6.783002853393555, 6.621596813201904 ], [ 6.778384208679199, 2.225785970687866, 2.2357490062713623 ], [ 6.823700904846191, 2.2391889095306396, 6.618066787719727 ], [ 6.789041996002197, 6.740200042724609, 2.251929998397827 ], [ 6.770846843719482, 6.8202948570251465, 6.649752140045166 ], [ 0.006380999926477671, 8.991799354553223, 2.1861460208892822 ], [ 0.03836499899625778, 8.957098960876465, 6.644772052764893 ], [ -0.04543200135231018, 4.483216762542725, 2.2688019275665283 ], [ 0.08211400359869003, 4.453522205352783, 6.656031131744385 ], [ 4.466462135314941, 8.996020317077637, 2.2664198875427246 ], [ 4.524442195892334, 0.03223999962210655, 6.614667892456055 ], [ 4.507955074310303, 4.472139835357666, 2.2556960582733154 ], [ 4.515716075897217, 4.539881229400635, 6.595859050750732 ], [ 8.911195755004883, 2.2957990169525146, 0.1139570027589798 ], [ 0.016534000635147095, 2.2772769927978516, 4.458349227905273 ], [ -0.017700999975204468, 6.768868923187256, 0.15927599370479584 ], [ 0.011579999700188637, 6.770623207092285, 4.496716022491455 ], [ 4.481637001037598, 2.26305890083313, 0.15466199815273285 ], [ 4.493495941162109, 2.2639479637145996, 4.5133957862854 ], [ 4.476028919219971, 6.749604225158691, 0.1511469930410385 ], [ 4.526747226715088, 6.775272846221924, 4.490975856781006 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_11_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_4472398213250839595303767

4472398213250839595303767588834992353144421862568691167630371268791482705335349819739476260354859600130360753804006149182102339712852274503522213245055968

2025-04-16T16:07:34

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-19.934473

[ [ 0.12890003621578217, -0.10367342084646225, 0.04443378001451492 ], [ -0.07655903697013855, 0.05466365069150925, -0.027497919276356697 ], [ -1.3222525119781494, -2.5296313762664795, 0.11619787663221359 ], [ -0.09412723034620285, 0.06559813767671585, 0.16997195780277252 ], [ 1.5283403396606445, 2.313469648361206, 0.02477909065783024 ], [ -0.12121929228305817, 0.019896309822797775, 0.3861919939517975 ], [ -0.051851220428943634, 0.02462673932313919, -0.003350229933857918 ], [ -0.0316259004175663, 0.034687940031290054, -0.034791868180036545 ], [ -0.03751356899738312, 0.02376285009086132, -0.011378989554941654 ], [ -0.007790669798851013, 0.1234690397977829, 0.024245649576187134 ], [ 0.04805580899119377, 0.03328125178813934, -0.02386154979467392 ], [ -0.14149263501167297, 0.047222260385751724, -0.12139763683080673 ], [ -0.00031790000502951443, -0.031131820753216743, 0.002681019948795438 ], [ -0.15380944311618805, 0.05705070123076439, -0.5538227558135986 ], [ -0.029888590797781944, 0.010371070355176926, 0.03143675997853279 ], [ -0.07510165125131607, -0.04893163964152336, 0.019791249185800552 ], [ 0.43821343779563904, -0.09472274035215378, -0.04363254830241203 ] ]

[ [ 14.347579002380371, 7.623651027679443, 0.1366879940032959 ], [ 7.623651027679443, 22.795612335205078, -0.05467100068926811 ], [ 0.1366879940032959, -0.05467100068926811, 5.168944835662842 ] ]

true

null

2.856727

0.485187

null

CO_5012008363890575198950961

5012008363890575198950961374819299818775365289060538299854808333747887644627788613862990642176167745054978644803315838129412398136232344670659117527469068

4717292000149840425961002225461726556556223180534625287426790477861130718973090807321311106618899196699894757488531010214261615834215758986819761829864921

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 6.274234771728516, 0.08814100176095963, 10.259246826171875 ], [ 0.007230999879539013, 1.8491209745407104, 2.5594680309295654 ], [ 3.6623079776763916, 0.4502429962158203, 0.029380999505519867 ], [ 3.202342987060547, 1.8689019680023193, 2.5827529430389404 ], [ 4.701839923858643, 2.250438928604126, 0.008922000415623188 ], [ -1.6100519895553589, 4.650708198547363, 2.631309986114502 ], [ 1.5987969636917114, 2.7932488918304443, 0.0010590000310912728 ], [ 1.5834059715270996, 4.626560211181641, 2.5651729106903076 ], [ 3.197597026824951, 5.553880214691162, 5.128236770629883 ], [ -0.010181999765336514, 1.8328180313110352, 7.703114986419678 ], [ -0.0036669999826699495, 5.55356502532959, 5.137279033660889 ], [ 3.2111470699310303, 1.8674050569534302, 7.686561107635498 ], [ -1.5971050262451172, 2.7699859142303467, 5.12167501449585 ], [ -1.6168509721755981, 4.6358208656311035, 7.600527763366699 ], [ 1.6136360168457031, 2.7725141048431396, 5.132633209228516 ], [ 1.5849800109863281, 4.650569915771484, 7.7168707847595215 ], [ -1.1942529678344727, 4.451969146728516, 10.215789794921875 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interOh_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1013964579536564743881912

10139645795365647438819123332687512258958713624968034712607568546762273969534856996324121023977741874253414205075542702257897959445426264903681943528100188

2025-04-16T21:04:14

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-1.489689

[ [ 4.999999987376214e-7, 0.0000035600000956037547, -0.000003839999862975674 ] ]

[ [ 0.05945200100541115, 0, 9.999999974752427e-7 ], [ 0, 0.05945099890232086, 0.000003000000106112566 ], [ 9.999999974752427e-7, 0.000003000000106112566, 0.05945099890232086 ] ]

true

null

0.000005

null

CO_7909336712302022215299957

7909336712302022215299957976074482351979160243864557873593237610917064827839493753208821199722658507075953794125127356811547025902526642683843177394310240

9370455180533095634606040616546233323653311524273582250666459272552629749996668752656778172745611583624752515748372300551223653444813378631723770397587152

[ [ 0, 2.2527999877929688, 2.2527999877929688 ], [ 2.2527999877929688, 0, 2.2527999877929688 ], [ 2.2527999877929688, 2.2527999877929688, 0 ] ]

[ [ 2.2563860416412354, 2.287400007247925, 0.05424400046467781 ] ]

[ true, true, true ]

Mg

A

[ "Mg" ]

[ 1 ]

[ 12 ]

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1014012544004010700348344

10140125440040107003483447086607816370848113300056017008374323162724290508229067046411919981988150847876409191809524021360303599564271119273852997112887937

2025-04-16T18:55:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-19.998085

[ [ -0.0171045009046793, -0.4337056279182434, 0.08075247704982758 ], [ -0.7215424180030823, -0.006939969956874847, 0.06530413031578064 ], [ 0.04402036964893341, -0.38553547859191895, -0.002719379961490631 ], [ -0.1456105262041092, -0.0553356409072876, -0.04068630933761597 ], [ 0.009904210455715656, -0.0908733606338501, 0.0645608901977539 ], [ -0.07691557705402374, -1.061511516571045, 0.005225120112299919 ], [ -0.028847139328718185, 0.009745740331709385, 0.06364595144987106 ], [ 0.9122886061668396, 0.5664421319961548, -0.31300947070121765 ], [ 0.007162239868193865, 0.09833330661058426, -0.09873467683792114 ], [ 0.353164941072464, 1.0013331174850464, -0.038573138415813446 ], [ 0.05405692011117935, 0.37034958600997925, -0.08516790717840195 ], [ -0.6856387853622437, 0.10749465227127075, 0.1467764526605606 ], [ -0.16807860136032104, 0.08127208054065704, 0.5692338347434998 ], [ 0.060293108224868774, 0.004484239965677261, -0.2532482147216797 ], [ 0.0027178700547665358, 0.277640700340271, 0.07386892288923264 ], [ 0.40015482902526855, -0.4831746518611908, -0.23723404109477997 ] ]

[ [ -12.191123008728027, 0.5662869811058044, -0.5082250237464905 ], [ 0.5662869811058044, -10.283928871154785, -0.5848029851913452 ], [ -0.5082259774208069, -0.5848029851913452, -7.010242938995361 ] ]

true

null

1.118527

0.512066

null

CO_4595705087428554941315790

4595705087428554941315790734021787840802539634314234455352626621802819295000120429646688259869281540874646986140172905297394202791526160974116144314619301

7670954578856698057898351370427564087327539503094931421517680962425302514034292755637274492150941220556696084413168971633147077416406542851343566283482001

[ [ 4.141857147216797, -5.518392086029053, 0 ], [ 4.141857147216797, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.5085660219192505, -0.7927659749984741, 3.737791061401367 ], [ 1.7064210176467896, -1.1015830039978027, 9.108002662658691 ], [ 2.882810115814209, 2.212507963180542, 4.050998210906982 ], [ 3.112338066101074, 2.0834619998931885, 9.222173690795898 ], [ 3.274364948272705, -3.9270639419555664, 3.8143310546875 ], [ 3.4050259590148926, -3.6386990547180176, 8.96777629852295 ], [ 4.957930088043213, -0.8152649998664856, 3.9285380840301514 ], [ 4.634372234344482, -1.0727399587631226, 9.193174362182617 ], [ 1.2511299848556519, 0.8846979737281799, 1.238739013671875 ], [ 1.294895052909851, 0.40932199358940125, 6.536861896514893 ], [ 3.1161210536956787, 3.684622049331665, 1.4221680164337158 ], [ 3.4075210094451904, 3.982316017150879, 6.48261022567749 ], [ 3.3085649013519287, -2.0900909900665283, 1.1797120571136475 ], [ 3.352360963821411, -1.9872490167617798, 6.443961143493652 ], [ 5.07737922668457, 0.8230010271072388, 1.241515040397644 ], [ 4.686930179595947, 1.34552800655365, 6.750351905822754 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_0_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1014355864450420741639168

10143558644504207416391689320656748344398143030138689789334047446508760883919089478071873925446716526923963096364129795049778668832197654768362537349386629

2025-04-16T21:29:37

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.92421

[ [ -0.023620350286364555, 0.9617735743522644, 0.4233931601047516 ], [ -0.13316161930561066, 1.2352650165557861, 0.39015594124794006 ], [ 0.16737988591194153, -0.1635240912437439, -0.20916828513145447 ], [ 0.007100480142980814, -0.09249938279390335, 0.04809322953224182 ], [ -0.002495120046660304, 1.1353577375411987, 0.42073628306388855 ], [ -0.23973459005355835, 1.3544129133224487, 0.4087623357772827 ], [ -0.06538833677768707, -0.15006433427333832, -0.03415463864803314 ], [ 0.1578359305858612, -0.054358068853616714, -0.04328817129135132 ], [ 0.073106549680233, 0.09747142344713211, -0.01800243929028511 ], [ 0.08712054044008255, 0.31331244111061096, 0.061018720269203186 ], [ -0.017465680837631226, -1.0748872756958008, -0.38339030742645264 ], [ 0.06751766055822372, -1.267943024635315, -0.3909948170185089 ], [ -0.013232589699327946, 0.14285294711589813, 0.11675210297107697 ], [ -0.029905440285801888, 0.09914650768041611, 0.010918470099568367 ], [ -0.11170747131109238, -1.053585171699524, -0.27486076951026917 ], [ 0.07663588225841522, -1.4827438592910767, -0.5259819626808167 ] ]

[ [ 7.616804122924805, -0.2581000030040741, -0.10395599901676178 ], [ -0.2581000030040741, 10.397839546203613, 4.010712146759033 ], [ -0.10395599901676178, 4.010712146759033, -0.2941409945487976 ] ]

true

null

1.575138

0.727492

null

CO_1254131480678927147529127

12541314806789271475291277973456932533837923171612665139589596609580137037378798680282121809979483619148457335054485316276408903635342765250124125050149429

8359058952119518659905229369356510154729456121348914318293776078089685450615358680442783746990148149704029268193344142033003360286883486786971123095557631

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 2.147573947906494 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.00014400000509340316, 0.09029100090265274, 7.151733875274658 ], [ 0.04200800135731697, 0.03735800087451935, 3.5967259407043457 ], [ 7.113120079040527, 3.633826971054077, 7.1806111335754395 ], [ 7.150105953216553, 3.609916925430298, 3.5979020595550537 ], [ 3.592910051345825, 0.03850800171494484, 7.163224220275879 ], [ 3.6102468967437744, 0.10441400110721588, 3.5765879154205322 ], [ 3.5925450325012207, 3.597791910171509, 7.160268783569336 ], [ 3.5295939445495605, 3.549971103668213, 3.596864938735962 ], [ 1.7505710124969482, 1.7796260118484497, 1.7804319858551025 ], [ 1.757593035697937, 1.6973940134048462, 5.373159885406494 ], [ 1.7777899503707886, 5.288266181945801, 1.7902510166168213 ], [ 1.8314759731292725, 5.331760883331299, 5.343057155609131 ], [ 5.390314102172852, 1.7586230039596558, 1.761031985282898 ], [ 5.392620086669922, 1.7753620147705078, 5.36470890045166 ], [ 5.401196002960205, 5.285333156585693, 1.760072946548462 ], [ 5.336406230926514, 5.373037815093994, 5.389167785644531 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_8_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1014401238498953111664542

10144012384989531116645422483895315952581373432366630997042213403476391271700215712136939164691653589126630609119155665185952107206351117351542527788791563

2025-04-16T17:50:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.328619

[ [ 1.7286295890808105, 0.5083351135253906, 0.08853267878293991 ], [ 1.5220087766647339, 0.4882557988166809, -0.06923812627792358 ], [ 1.960678219795227, 0.5742611289024353, -0.18607701361179352 ], [ 1.6427494287490845, 0.48383620381355286, 0.10434406995773315 ], [ -0.019750090315937996, 0.05878683924674988, 0.11235906928777695 ], [ -0.014561319723725319, -0.05623006820678711, -0.03290991112589836 ], [ -0.029269399121403694, -0.0862104520201683, -0.01886501908302307 ], [ 0.11921852082014084, -0.005099819973111153, -0.015019250102341175 ], [ 0.018820859491825104, 0.046718571335077286, -0.031128959730267525 ], [ 0.03340250998735428, 0.20438872277736664, 0.030464470386505127 ], [ 0.024098379537463188, 0.045022930949926376, -0.046565331518650055 ], [ -0.062310840934515, -0.038278400897979736, 0.02154483087360859 ], [ -1.6353776454925537, -0.4809871017932892, 0.09823808819055557 ], [ -1.7471565008163452, -0.5131306052207947, -0.05982635170221329 ], [ -1.8760690689086914, -0.6345452666282654, 0.20065714418888092 ], [ -1.665107011795044, -0.5951296091079712, -0.19651170074939728 ] ]

[ [ 11.542723655700684, 4.690950870513916, -0.08608099818229675 ], [ 4.690950870513916, -1.390241026878357, -0.015697000548243523 ], [ -0.08608099818229675, -0.015697000548243523, 10.02773666381836 ] ]

true

null

2.051502

0.955781

null

CO_3289355674891869175737277

3289355674891869175737277101207662375747044343490422325256131663963212860889239988665608588270240762709878585598686781919211590960455394924222412988081960

70322309153604386747917804446792050544786489028934485615457289022679612954681928266102716734716667209538597026693353809835194091088662023532857919824887

[ [ 7.1585798263549805, 2.147573947906494, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.008724000304937363, 0.024065999314188957, 7.140511989593506 ], [ 0.03874799981713295, 7.143128871917725, 3.5781118869781494 ], [ 7.134149074554443, 5.7680487632751465, 0.016889000311493874 ], [ 0.0024389999452978373, 3.6031949520111084, 3.5917959213256836 ], [ 3.5888469219207764, 7.142735958099365, 7.1485161781311035 ], [ 3.603566884994507, 7.185891151428223, 3.5639750957489014 ], [ 3.589219093322754, 3.5926918983459473, 0.0014039999805390835 ], [ 3.5435009002685547, 3.558590888977051, 3.5917630195617676 ], [ 1.7617039680480957, 1.7826189994812012, 1.7834889888763428 ], [ 1.7665740251541138, 1.7235490083694458, 5.37143611907959 ], [ 1.7815779447555542, 5.355020046234131, 1.8030320405960083 ], [ 1.8177080154418945, 5.387320041656494, 5.364191055297852 ], [ 5.37554407119751, 1.7650220394134521, 1.7688570022583008 ], [ 5.377202987670898, 1.7770620584487915, 5.365966796875 ], [ 5.383681774139404, 5.350241184234619, 1.781445026397705 ], [ 5.336874008178711, 5.415614128112793, 5.397254943847656 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_6_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1050480234180147741278363

10504802341801477412783634291729900631222995535531657491370772480391461671495310552019563799571081574953704365617517560325544361854823700862528505740744569

2025-04-16T20:14:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.004404

[ [ 0.6218793988227844, 0.05938319116830826, -0.12356075644493103 ], [ -0.6033122539520264, 0.9392115473747253, -0.0255635604262352 ], [ 0.4402581453323364, -0.7559770941734314, -0.38666674494743347 ], [ -0.5286121368408203, -1.177635669708252, 0.6641408205032349 ], [ -0.6455593109130859, 1.1089521646499634, 0.2111572027206421 ], [ -0.1874190717935562, -0.305155873298645, 0.40209904313087463 ], [ -0.2552827000617981, -0.5853646993637085, 0.983740508556366 ], [ 1.8374546766281128, 0.715398907661438, -0.5258745551109314 ], [ 0.7171949148178101, 0.2743293046951294, -0.1946214884519577 ], [ 0.9683172106742859, 1.702791690826416, -0.43218058347702026 ], [ 0.25364986062049866, 0.4340668022632599, -0.6426725387573242 ], [ -1.5717960596084595, -1.6338430643081665, 0.6633746027946472 ], [ -0.660622239112854, 0.016248689964413643, 0.13295255601406097 ], [ 0.08463554084300995, 0.9027211666107178, -0.6306747794151306 ], [ 0.025773409754037857, -0.17880618572235107, 0.3037184178829193 ], [ -0.49653908610343933, -1.516312599182129, -0.3993763029575348 ] ]

[ [ 46.17350769042969, -0.7814099788665771, -0.1634729951620102 ], [ -0.7814099788665771, 50.42793273925781, -3.9217031002044678 ], [ -0.1634729951620102, -3.9217031002044678, 45.28093338012695 ] ]

true

null

2.362213

1.185434

null

CO_7046738923185284428987159

7046738923185284428987159328628977904303635824526456999468001744238811556104890826580174309274293971006605207740795175811365919597962407398780656105897137

12641271831078741510327777532306236309403054969343863335610906186103818408630376899658432556631845439302058086575682330506538560389227224142041058598305893

[ [ 7.1585798263549805, 0, 0 ], [ 0, 5.011005878448486, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 6.416643142700195, 2.0537610054016113, 7.081055164337158 ], [ 0.1888819932937622, 0.8350430130958557, 3.0531249046325684 ], [ 7.045895099639893, 4.576250076293945, 0.7605239748954773 ], [ 0.7249680161476135, 3.462981939315796, 3.5202510356903076 ], [ 3.6897130012512207, 0.8455229997634888, 6.479966163635254 ], [ 2.8850719928741455, 1.8929680585861206, 3.4436349868774414 ], [ 4.409850120544434, 3.498555898666382, 6.975473880767822 ], [ 3.2048699855804443, 4.383767127990723, 4.284189224243164 ], [ 1.6170309782028198, 1.7836140394210815, 1.0621700286865234 ], [ 1.061743974685669, 0.747564971446991, 5.591775894165039 ], [ 2.560312032699585, 4.2745280265808105, 1.738793969154358 ], [ 1.9820760488510132, 3.4688720703125, 6.166824817657471 ], [ 4.840683937072754, 1.006672978401184, 1.7996209859848022 ], [ 5.300477981567383, 1.945114016532898, 4.653022766113281 ], [ 5.296297073364258, 3.539278030395508, 2.5164411067962646 ], [ 6.044134140014648, 4.636989116668701, 5.300357818603516 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_3_950_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1051931534367983078156420

10519315343679830781564208635084001455855712131678607296813449301376216770267577304089626707142570259927389267776459910996175922059386346032477724721749587

2025-04-16T17:23:23

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-18.454618

[ [ 0.2917982339859009, 0.5195286870002747, 0.4285360872745514 ], [ 0.23167574405670166, 0.5518442392349243, 0.45783400535583496 ], [ 0.009830310009419918, 0.3267821967601776, -0.725573718547821 ], [ 0.0017240199958905578, 0.3435080945491791, -0.7263988852500916 ], [ -0.00774538004770875, 0.9285312294960022, 1.530562162399292 ], [ 0.01089784037321806, 0.860031008720398, 1.513668179512024 ], [ -0.27445968985557556, 0.5738374590873718, 0.4799101948738098 ], [ -0.21055465936660767, 0.588239848613739, 0.44626694917678833 ], [ 0.2985156178474426, -0.5463863611221313, -0.45317932963371277 ], [ 0.28472900390625, -0.5007150173187256, -0.44454872608184814 ], [ -0.004907929804176092, -0.9130815267562866, -1.5034887790679932 ], [ -0.049151208251714706, -0.9077514410018921, -1.535535454750061 ], [ -0.009455550462007523, -0.35460397601127625, 0.7562682032585144 ], [ 0.008240919560194016, -0.35772421956062317, 0.6963225603103638 ], [ -0.29879775643348694, -0.5280872583389282, -0.4424217641353607 ], [ -0.2823401987552643, -0.5839542150497437, -0.4782271385192871 ] ]

[ [ 11.648633003234863, -0.10349400341510773, 0.030122999101877213 ], [ -0.10349400341510773, 12.062688827514648, 17.526779174804688 ], [ 0.030122999101877213, 17.526779174804688, 13.193196296691895 ] ]

true

null

1.79021

1.024927

null

CO_1132856126048526852824908

1132856126048526852824908151240648370062016988879413170779648912520210735076136765537237436020115945213998340204114195573454887267661275793067203140783391

5196965698984817579583250323596674011614696657580787278337232479479716833743767842174483781269072608354573443103767163732234766087233923449699762391778294

[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.743183970451355, -0.7969670295715332, 4.010777950286865 ], [ 1.7576080560684204, -0.8158010244369507, 9.23226261138916 ], [ 3.169313907623291, 1.8888880014419556, 3.8789079189300537 ], [ 3.1825859546661377, 1.881240963935852, 9.084233283996582 ], [ 3.1879169940948486, -3.463874101638794, 4.175137042999268 ], [ 3.201798915863037, -3.4488699436187744, 9.370928764343262 ], [ 4.633727073669434, -0.7962989807128906, 4.025903224945068 ], [ 4.618917942047119, -0.8197460174560547, 9.233269691467285 ], [ 1.7341129779815674, 0.7996240258216858, 1.1768649816513062 ], [ 1.7295429706573486, 0.7715979814529419, 6.394063949584961 ], [ 3.1830859184265137, 3.451814889907837, 1.0419440269470215 ], [ 3.1919310092926025, 3.4768009185791016, 6.238794803619385 ], [ 3.1932339668273926, -1.882017970085144, 1.3288780450820923 ], [ 3.1953649520874023, -1.8761260509490967, 6.540290832519531 ], [ 4.638305187225342, 0.7982890009880066, 1.1792030334472656 ], [ 4.616100788116455, 0.8314440250396729, 6.4072418212890625 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_9_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1051545442553964511848945

10515454425539645118489459204822706054573442911724230247429410385962813201661417190717462116912376532146386748100031825844894118340225828092476053329470765

2025-04-16T18:14:48

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.747278

[ [ -0.14197632670402527, -0.26348546147346497, 0.025474650785326958 ], [ -0.38956573605537415, -0.06170513108372688, 0.02492609992623329 ], [ 0.0372777096927166, -0.11016742140054703, -0.05403615161776543 ], [ -0.06688468903303146, 0.02426495961844921, -0.03717773035168648 ], [ 0.00590457022190094, -0.21059028804302216, 0.02673961967229843 ], [ -0.01804409921169281, -0.5797224044799805, 0.006654889788478613 ], [ 0.1276513636112213, -0.05808984115719795, 0.03855318948626518 ], [ 0.4520072937011719, 0.12134966999292374, -0.12975504994392395 ], [ -0.11441022157669067, 0.09799422323703766, -0.01641884073615074 ], [ -0.09955497086048126, 0.40814560651779175, 0.007600910030305386 ], [ 0.02237774059176445, 0.3499457538127899, -0.0361948199570179 ], [ -0.16507229208946228, 0.29786384105682373, 0.07632364332675934 ], [ -0.06147478148341179, -0.012282850220799446, 0.22900134325027466 ], [ 0.020282389596104622, -0.05831459164619446, -0.1160099133849144 ], [ 0.1026679128408432, 0.19497810304164886, 0.0677315965294838 ], [ 0.28883472084999084, -0.14018194377422333, -0.11342166364192963 ] ]

[ [ -14.676858901977539, 0.05723299831151962, -0.2692190110683441 ], [ 0.05723299831151962, -13.039554595947266, -0.2818189859390259 ], [ -0.2692190110683441, -0.2818189859390259, -9.09196662902832 ] ]

true

null

0.580041

0.283796

null

CO_2360702087501321707389221

2360702087501321707389221097384887404517330598587125394466653773965825013349722365065537832977602627555599390439115598816990637582704541859689974394364326

6566320504939070388024736126092767966691638017649960427219777709864521085918390035502099936051369758710496349218573119729747908032309077257976264241271601

[ [ 4.141857147216797, -5.518392086029053, 0 ], [ 4.141857147216797, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.5078810453414917, -0.8817650079727173, 3.834834098815918 ], [ 1.5954289436340332, -1.0115480422973633, 9.110791206359863 ], [ 3.059926986694336, 2.023607015609741, 3.963718891143799 ], [ 3.154839038848877, 1.969331979751587, 9.15777587890625 ], [ 3.2231080532073975, -3.839874029159546, 3.8672571182250977 ], [ 3.2791309356689453, -3.7139809131622314, 9.052326202392578 ], [ 4.904084205627441, -0.8897719979286194, 3.915853977203369 ], [ 4.761911869049072, -1.003538966178894, 9.147396087646484 ], [ 1.4009519815444946, 0.919064998626709, 1.276600956916809 ], [ 1.4168599843978882, 0.7202039957046509, 6.522164821624756 ], [ 3.156454086303711, 3.738464117050171, 1.3527330160140991 ], [ 3.2805020809173584, 3.8612430095672607, 6.4982428550720215 ], [ 3.238373041152954, -1.9712849855422974, 1.2483049631118774 ], [ 3.2557029724121094, -1.9292399883270264, 6.481648921966553 ], [ 4.952294826507568, 0.89444500207901, 1.2787549495697021 ], [ 4.789278984069824, 1.1146429777145386, 6.610301971435547 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_0_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1051519410333673634830366

10515194103336736348303666273032449185290914869027961764135533240736954634922183471119545547115131413679167412673255335035223780687395393990776859103107400

2025-04-16T21:26:02

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-17.507471

[ [ 0.7435591816902161, 0.7963219881057739, 0.7558127641677856 ], [ 0.6920803785324097, 0.8296665549278259, 0.798457145690918 ], [ 0.010856660082936287, 0.35986191034317017, -0.6201409697532654 ], [ -0.00044229000923223794, 0.37856730818748474, -0.6194872260093689 ], [ -0.01594609022140503, 1.5224140882492065, 2.1422815322875977 ], [ 0.022957999259233475, 1.439985752105713, 2.0918900966644287 ], [ -0.7323989272117615, 0.8563672304153442, 0.8104219436645508 ], [ -0.6518515348434448, 0.8473290205001831, 0.7651776075363159 ], [ 0.7671480774879456, -0.8359591364860535, -0.8011263012886047 ], [ 0.7314313650131226, -0.7895817160606384, -0.7723751664161682 ], [ 0.0006918599829077721, -1.4970612525939941, -2.0900206565856934 ], [ -0.06774351000785828, -1.4608467817306519, -2.120150566101074 ], [ -0.01028428040444851, -0.38771986961364746, 0.6549525856971741 ], [ 0.007445740047842264, -0.3931506276130676, 0.5836193561553955 ], [ -0.7584628462791443, -0.8087896108627319, -0.7792171239852905 ], [ -0.7390429377555847, -0.8574075102806091, -0.8000926971435547 ] ]

[ [ 15.542522430419922, -0.09778299927711487, 0.027135999873280525 ], [ -0.09778299927711487, 11.948053359985352, 18.03666877746582 ], [ 0.027135999873280525, 18.03666877746582, 13.434428215026855 ] ]

true

null

2.628187

1.503097

null

CO_1275319847719410225314867

12753198477194102253148673982449210088316341645268985675489737598481612550159707442044759398923474439528710578031582371093164684501518863601636285529836104

11530773406704345183207104822245375680773871522307105475484730886823605270297463140753414489405187033680516597904174269837142374855623745844407772328288555

[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.7217769622802734, -0.8180980086326599, 3.990391969680786 ], [ 1.7373249530792236, -0.8377060294151306, 9.21074104309082 ], [ 3.1690618991851807, 1.8801629543304443, 3.893357038497925 ], [ 3.182612895965576, 1.8720630407333374, 9.098649978637695 ], [ 3.1883950233459473, -3.5047121047973633, 4.119202136993408 ], [ 3.2011630535125732, -3.48763108253479, 9.31648063659668 ], [ 4.654923915863037, -0.8189049959182739, 4.004151821136475 ], [ 4.63801383972168, -0.8418880105018616, 9.212738990783691 ], [ 1.7119489908218384, 0.8218160271644592, 1.1985390186309814 ], [ 1.7084670066833496, 0.7926899790763855, 6.414877891540527 ], [ 3.183013916015625, 3.4919519424438477, 1.096403956413269 ], [ 3.193758964538574, 3.51578688621521, 6.293929100036621 ], [ 3.193479061126709, -1.8726329803466797, 1.3135969638824463 ], [ 3.1951839923858643, -1.8666080236434937, 6.526747226715088 ], [ 4.660161018371582, 0.8197529911994934, 1.2002500295639038 ], [ 4.637444972991943, 0.853958010673523, 6.428647994995117 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_9_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1014670377974713948001555

10146703779747139480015552440336686844572045027205171059669623601376534822544097172231052247802808658520538602544157456239489947234102480200166699452705388

2025-04-16T17:56:28

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-1.481649

[ [ -6.500000040432496e-7, -3.4999999343199306e-7, 5.499999815583578e-7 ] ]

[ [ -0.03924800083041191, -9.999999974752427e-7, -9.999999974752427e-7 ], [ -9.999999974752427e-7, -0.03924800083041191, -9.999999974752427e-7 ], [ -9.999999974752427e-7, -9.999999974752427e-7, -0.03924800083041191 ] ]

true

null

0.000001

null

CO_3908562060781271396463708

3908562060781271396463708079258803112819472207439553541534304113825582410917457161201164345388189615267391912321482507213502390693244952726117721142224591

12710697326300465221954300225927654744093376503443474988701721498692956174394631005253354203572796488309651307716106429716899801331650101724995511486490510

[ [ -1.7896449565887451, 1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, -1.7896449565887451, 1.7896449565887451 ], [ 1.7896449565887451, 1.7896449565887451, -1.7896449565887451 ] ]

[ [ 0.030688000842928886, 0.0824119970202446, -0.027723999693989754 ] ]

[ true, true, true ]

Mg

A

[ "Mg" ]

[ 1 ]

[ 12 ]

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1013352219787527375426564

10133522197875273754265643698557498900132963204910713112419069982472616704964527142907111903453906029708152843088405943995879769364986539109721932451891190

2025-04-16T17:06:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.168524

[ [ -0.24753129482269287, -1.28636634349823, 0.41893112659454346 ], [ -0.8215633630752563, 0.049709249287843704, -0.49426954984664917 ], [ 0.8164370656013489, -1.216694712638855, -0.29826292395591736 ], [ 0.09535805881023407, -0.2950201630592346, -0.09054204076528549 ], [ -0.2404278665781021, 0.1141083836555481, 0.011337550356984138 ], [ -0.31189286708831787, -0.630090594291687, 0.13417315483093262 ], [ -0.05906844139099121, -0.32118532061576843, 0.07020831108093262 ], [ 0.9189519286155701, 0.5209890007972717, -0.40903207659721375 ], [ 0.6421664357185364, -0.18233564496040344, -0.1192803904414177 ], [ 0.6012063026428223, 1.0978304147720337, 0.2365691214799881 ], [ 0.15686939656734467, 0.5026654005050659, -0.17967012524604797 ], [ -0.638422429561615, -0.21000167727470398, -0.03791305050253868 ], [ -0.3089405596256256, 0.294503778219223, 0.4794062376022339 ], [ -0.12196429818868637, 0.3833874762058258, -0.5039160847663879 ], [ -0.4812255799770355, 1.1784710884094238, 0.7822580933570862 ] ]

[ [ 1.5591130256652832, 0.1059039980173111, -1.2173000574111938 ], [ 0.1059039980173111, 0.4084770083427429, 0.2564390003681183 ], [ -1.2173000574111938, 0.2564390003681183, 2.394239902496338 ] ]

true

null

1.495285

0.837659

null

CO_1054030966694206050873060

10540309666942060508730607226385084865307133117133253156764228518404566542904841058152070162039224776226424368692893836040517107905493724155796857142446504

8594838745558789011113319332383022013199515223898838410958913024469018613092382884749674757251448275086033002775843566596472846972055635402764206151700190

[ [ 7.1585798263549805, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.06017500162124634, 0.220987007021904, 3.504323959350586 ], [ 0.23883500695228577, 3.5328869819641113, 0.02219099923968315 ], [ 6.932433128356934, 3.9317970275878906, 3.7918970584869385 ], [ 3.571824073791504, 0.22469599545001984, 0.1799120008945465 ], [ 3.6744909286499023, 7.107030868530273, 3.531259059906006 ], [ 3.8236420154571533, 3.836867094039917, 7.104513168334961 ], [ 3.705491065979004, 3.723383903503418, 3.6662890911102295 ], [ 1.536741018295288, 1.7136509418487549, 1.9053159952163696 ], [ 1.5913879871368408, 1.812445044517517, 5.407961845397949 ], [ 1.6503989696502686, 4.922214031219482, 1.8556400537490845 ], [ 1.7360819578170776, 5.388604164123535, 5.541316986083984 ], [ 5.675525188446045, 1.9940860271453857, 1.774191975593567 ], [ 5.560416221618652, 1.6355500221252441, 5.3366007804870605 ], [ 5.5807271003723145, 5.398031234741211, 1.813675045967102 ], [ 5.589663028717041, 5.3985209465026855, 5.428319931030273 ] ]

[ true, true, true ]

Mg15

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

15

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_vacancies_Vac_0_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_1013459460492377059564959

10134594604923770595649596296169068933584740721007471916757318456620362154628046878903518568382095370462435209016931628183134522152671356093487101532995631

2025-04-16T21:51:00

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.746172

[ [ -0.6563173532485962, 1.4511898756027222, 1.636582374572754 ], [ -0.1052839383482933, 0.02819301001727581, 0.04039826989173889 ], [ 0.08950770646333694, -0.3156506419181824, -0.14041908085346222 ], [ 0.04069460183382034, 0.0186085794121027, -0.03809512034058571 ], [ 1.2004727125167847, -1.415195345878601, 2.0936014652252197 ], [ -0.048409901559352875, 0.09773755073547363, -0.061591651290655136 ], [ -0.03184676170349121, 0.0677202120423317, 0.017112459987401962 ], [ 0.1920415759086609, 0.15288816392421722, -0.12617787718772888 ], [ 0.6008771061897278, 1.4698247909545898, -1.3052055835723877 ], [ 0.14698676764965057, 0.44710659980773926, -0.040351081639528275 ], [ 0.15062880516052246, -0.07482647895812988, -0.07137645035982132 ], [ -0.25743788480758667, -0.3406863808631897, 0.0716678723692894 ], [ 0.019932249560952187, 0.03950817137956619, 0.03809472918510437 ], [ -0.03969132900238037, -0.15182845294475555, -0.0009538700105622411 ], [ -2.0213980674743652, -1.9674351215362549, -2.820833206176758 ], [ -0.30358177423477173, 0.04195785894989967, -2.4192252159118652 ], [ 1.0228302478790283, 0.45087388157844543, 3.126739025115967 ] ]

[ [ 8.843661308288574, 0.1944980025291443, 3.9344921112060547 ], [ 0.1944980025291443, 11.821526527404785, 0.8587610125541687 ], [ 3.9344921112060547, 0.8587610125541687, 17.860136032104492 ] ]

true

null

3.989229

1.129322

null

CO_7977652404561500855151841

7977652404561500855151841045855175914109399425124084046985565017281771977060692217939851392145052196006569739429462865220600380814079096398366530101089806

5608426506689063943652438576586655202822315480912683809191565623183857853836669376456924856171237759480540440492382442462475660739102181960870548891014790

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ -0.015461999922990799, 1.9357320070266724, 2.566009044647217 ], [ 0.07062199711799622, 5.520432949066162, 0.0031870000530034304 ], [ 3.136810064315796, 1.9364010095596313, 2.6081199645996094 ], [ -1.6179189682006836, 2.8304269313812256, 0.035861000418663025 ], [ -1.5333579778671265, 4.536314964294434, 2.640557050704956 ], [ 1.6572920083999634, 2.8449110984802246, 10.232538223266602 ], [ 1.6253050565719604, 4.6642961502075195, 2.576220989227295 ], [ 3.132452964782715, 5.517230033874512, 5.164272785186768 ], [ -0.04675399884581566, 1.8766579627990723, 7.6575927734375 ], [ -0.04906599968671799, 5.420135974884033, 5.143148899078369 ], [ 3.1943860054016113, 1.8241790533065796, 7.7326579093933105 ], [ -1.5452150106430054, 2.819633960723877, 5.127755165100098 ], [ -1.5690319538116455, 4.585755825042725, 7.655844211578369 ], [ 1.6405819654464722, 2.7591710090637207, 5.132012844085693 ], [ 1.5971250534057617, 4.540775775909424, 7.599033832550049 ], [ 0.682623028755188, 0.26567700505256653, 1.0460920333862305 ], [ 5.847107887268066, 0.08225800096988678, 9.15909481048584 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1013516754917118942695722

10135167549171189426957228213727712886473587948317340112769266264392188028851488303540906867767428072538156454111634413256367532630569954717031987652114083

2025-04-16T21:51:00

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-16.446188

[ [ 14.155463218688965, 0.5696868300437927, -0.1355130672454834 ], [ -0.051458049565553665, -0.11789359897375107, -0.13393300771713257 ], [ -11.613565444946289, -0.4453712999820709, 0.3252153694629669 ], [ 0.04341287165880203, -0.14491356909275055, -0.13205300271511078 ], [ 0.018472159281373024, 0.5466203689575195, 0.005951350089162588 ], [ -0.02611289918422699, -0.1296917051076889, 0.06483350694179535 ], [ 0.034418899565935135, 0.1693880409002304, 0.013964099809527397 ], [ 0.06834056973457336, -0.21072234213352203, 0.4293420910835266 ], [ 0.019464850425720215, 0.012075340375304222, -0.008463219739496708 ], [ 0.04845979064702988, -0.05295703932642937, 0.11721757799386978 ], [ 0.028687160462141037, 0.0543639212846756, -0.03875673934817314 ], [ -0.04279322177171707, -0.176253080368042, 0.15373125672340393 ], [ -0.0049231699667871, -0.06748799234628677, -0.0015288699651136994 ], [ 0.005359239876270294, -0.21205635368824005, -0.32788264751434326 ], [ -0.035792358219623566, -0.00273111998103559, 0.03267280012369156 ], [ 0.041190020740032196, -0.2614227831363678, -0.3102850317955017 ], [ -2.6887364387512207, 0.469309002161026, -0.05448618158698082 ] ]

[ [ 36.1778564453125, 0.27633100748062134, 0.14368000626564026 ], [ 0.27633100748062134, 6.18222188949585, 0.2796710133552551 ], [ 0.14368000626564026, 0.2796710133552551, 3.330411911010742 ] ]

true

null

14.16757

1.861667

null

CO_3622415841829923431390906

3622415841829923431390906751816035798316003770225282391082578557503560426263605959277617781223860983802238386226052193403394458186754373763610703694185441

4169567674032270889864916038224468126377296966043621405307529176599784588434415671957656544062126856584417193719967632026848433428441304833120621952776418

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 5.26983118057251, 0.06579499691724777, 0.040316998958587646 ], [ 0.020493000745773315, 1.8228759765625, 2.5428578853607178 ], [ 3.6844089031219482, 0.030709000304341316, 0.05821700021624565 ], [ 3.211427927017212, 1.8593339920043945, 2.5604019165039062 ], [ -1.5975040197372437, 2.7765069007873535, 10.25987434387207 ], [ -1.5899930000305176, 4.627021789550781, 2.600632905960083 ], [ 1.6102529764175415, 2.825913906097412, 0.0023739999160170555 ], [ 1.5763959884643555, 4.603906154632568, 2.608588933944702 ], [ 3.1910181045532227, 5.548762798309326, 5.126835823059082 ], [ -0.0035210000351071358, 1.796481966972351, 7.71944522857666 ], [ -0.007726999931037426, 5.548914909362793, 5.1424479484558105 ], [ 3.2193939685821533, 1.857772946357727, 7.71301794052124 ], [ -1.5902069807052612, 2.7653539180755615, 5.116174221038818 ], [ -1.585508942604065, 4.584963798522949, 7.6147308349609375 ], [ 1.6188149452209473, 2.7665369510650635, 5.137228012084961 ], [ 1.5803029537200928, 4.638658046722412, 7.685204982757568 ], [ 1.4508190155029297, 0.05713900178670883, 10.151649475097656 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_crowdionB_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1013714497863872281467404

10137144978638722814674049645950961649953808368554837656459688012965017952899963268203386584977029338471571302344365951554363953029538633340106965115114822

2025-04-16T18:54:02

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.441357

[ [ 1.0000000116860974e-7, -1.5999999902760464e-7, -0.11913321912288666 ], [ 6.999999868639861e-8, 2.0999999605919584e-7, 0.04931987076997757 ], [ -1.999999987845058e-8, 9.000000034120603e-8, -0.11913321912288666 ], [ 1.700000069604357e-7, -2.0000000233721948e-7, 0.04931892082095146 ], [ -1.8000000068241206e-7, -2.0000000233721948e-7, -0.11913327872753143 ], [ -1.0000000116860974e-7, 7.999999951380232e-8, 0.04931889846920967 ], [ 0, 1.500000053056283e-7, -0.11913324147462845 ], [ -1.8000000068241206e-7, 0, 0.04931984096765518 ], [ 5.000000058430487e-8, 3.400000139208714e-7, -0.04931988939642906 ], [ -6.999999868639861e-8, -2.2999999771400326e-7, 0.11913327127695084 ], [ -2.2999999771400326e-7, -2.2999999771400326e-7, -0.049320559948682785 ], [ 1.5999999902760464e-7, 2.499999993688107e-7, 0.1191330999135971 ], [ -3.999999975690116e-8, -2.0999999605919584e-7, -0.049319759011268616 ], [ 1.700000069604357e-7, 2.0999999605919584e-7, 0.1191333681344986 ], [ 3.3000000598804036e-7, 3.6000000136482413e-7, -0.0493205301463604 ], [ -1.0000000116860974e-7, -3.000000106112566e-7, 0.11913301050662994 ], [ -2.200000039920269e-7, -7.999999951380232e-8, -0.049319829791784286 ], [ 3.400000139208714e-7, 1.999999987845058e-8, 0.1191333532333374 ], [ 3.4999999343199306e-7, -5.000000058430487e-8, -0.049320418387651443 ], [ -1.700000069604357e-7, -2.999999892949745e-8, 0.11913321912288666 ], [ 2.499999993688107e-7, 3.4999999343199306e-7, -0.04932035878300667 ], [ -3.199999980552093e-7, -2.399999914359796e-7, 0.11913315951824188 ], [ -3.3000000598804036e-7, -3.4999999343199306e-7, -0.049320038408041 ], [ 1.3000000365082087e-7, 2.0000000233721948e-7, 0.11913315206766129 ], [ 6.999999868639861e-8, 2.6000000730164174e-7, -0.11913342028856277 ], [ -1.999999987845058e-8, 2.999999892949745e-8, 0.04931924119591713 ], [ -9.99999993922529e-9, -1.8000000068241206e-7, -0.11913316696882248 ], [ -1.0000000116860974e-7, -2.999999892949745e-8, 0.04931939020752907 ], [ -6.999999868639861e-8, 1.1000000199601345e-7, -0.11913333088159561 ], [ -5.99999978589949e-8, 9.99999993922529e-9, 0.04931887984275818 ], [ 1.999999987845058e-8, 9.99999993922529e-9, -0.11913315951824188 ], [ 5.99999978589949e-8, 0, 0.04932022839784622 ] ]

[ [ -6.8229660987854, 0, 9.999999974752427e-7 ], [ 0, -6.822967052459717, 0 ], [ 9.999999974752427e-7, 0, -4.8177409172058105 ] ]

true

null

0.119133

0.084227

null

CO_4302129251099378446341842

4302129251099378446341842331248935139332605818922502108823294149770814553720859172947165509799793985536748393337630748856050347894893326039690773765960981

9786089893324126316475906072792789161126196183636970930775794392834108032447570655294601861004226038563750423586992309454472668201277181645338235693965784

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 11.714559555053711 ] ]

[ [ 2.2527999877929688, 0, 0 ], [ 2.2527999877929688, 0, 4.5055999755859375 ], [ 2.2527999877929688, 4.5055999755859375, 0 ], [ 2.2527999877929688, 4.5055999755859375, 4.5055999755859375 ], [ 6.758399963378906, 0, 0 ], [ 6.758399963378906, 0, 4.5055999755859375 ], [ 6.758399963378906, 4.5055999755859375, 0 ], [ 6.758399963378906, 4.5055999755859375, 4.5055999755859375 ], [ 2.2527999877929688, 2.2527999877929688, 2.2527999877929688 ], [ 2.2527999877929688, 2.2527999877929688, 6.758399963378906 ], [ 2.2527999877929688, 6.758399963378906, 2.2527999877929688 ], [ 2.2527999877929688, 6.758399963378906, 6.758399963378906 ], [ 6.758399963378906, 2.2527999877929688, 2.2527999877929688 ], [ 6.758399963378906, 2.2527999877929688, 6.758399963378906 ], [ 6.758399963378906, 6.758399963378906, 2.2527999877929688 ], [ 6.758399963378906, 6.758399963378906, 6.758399963378906 ], [ 0, 0, 2.2527999877929688 ], [ 0, 0, 6.758399963378906 ], [ 0, 4.5055999755859375, 2.2527999877929688 ], [ 0, 4.5055999755859375, 6.758399963378906 ], [ 4.5055999755859375, 0, 2.2527999877929688 ], [ 4.5055999755859375, 0, 6.758399963378906 ], [ 4.5055999755859375, 4.5055999755859375, 2.2527999877929688 ], [ 4.5055999755859375, 4.5055999755859375, 6.758399963378906 ], [ 0, 2.2527999877929688, 0 ], [ 0, 2.2527999877929688, 4.5055999755859375 ], [ 0, 6.758399963378906, 0 ], [ 0, 6.758399963378906, 4.5055999755859375 ], [ 4.5055999755859375, 2.2527999877929688, 0 ], [ 4.5055999755859375, 2.2527999877929688, 4.5055999755859375 ], [ 4.5055999755859375, 6.758399963378906, 0 ], [ 4.5055999755859375, 6.758399963378906, 4.5055999755859375 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_4_3", "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_1014790662383484433752612

10147906623834844337526128091734193126258671526215983691658539159190466374854574164586445438698692853804737196361944318176304609445244033014529831840352285

2025-04-16T17:26:14

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.731707

[ [ -0.040335118770599365, -0.05638132989406586, 0.1989423632621765 ], [ -0.10694673657417297, 0.05451035872101784, 0.18627622723579407 ], [ 0.04457104951143265, -0.18501104414463043, 0.06611579656600952 ], [ 0.006427010055631399, -0.01942583918571472, 0.058453790843486786 ], [ -0.05504966899752617, 0.03609311953186989, 0.07244717329740524 ], [ 0.05638030171394348, -0.1659633070230484, 0.1540471464395523 ], [ 0.0075910198502242565, 0.07175929844379425, 0.04345951974391937 ], [ -0.0036088100168854, -0.1595792919397354, 0.006352719850838184 ], [ 0.09761674702167511, -0.1512708067893982, -0.22607192397117615 ], [ 0.25472623109817505, 0.31221693754196167, 0.015290100127458572 ], [ 0.14460143446922302, 0.0897894874215126, -0.272000789642334 ], [ -0.27923205494880676, -0.018058210611343384, 0.020766230300068855 ], [ -0.14403769373893738, 0.15960614383220673, -0.16357815265655518 ], [ 0.06760860234498978, -0.041793130338191986, -0.10030759125947952 ], [ -0.05031494051218033, 0.07350493222475052, -0.06018856167793274 ] ]

[ [ -2.08699893951416, -0.2638480067253113, 0.008011999540030956 ], [ -0.2638480067253113, -1.3441569805145264, 0.01612900011241436 ], [ 0.008011999540030956, 0.01612900011241436, 0.10944099724292755 ] ]

true

null

0.403235

0.204681

null

CO_6602002794086257815630595

6602002794086257815630595614453680724640724775148637220161155213973612355311795997778460221239339967097925530369405314683453869657717582548805994979143893

5580954502909509958154210391505544275465046835868999920591882046259138960601489831358040658896606338168266051829037447486232394116509537310448535167642691

[ [ 3.186044931411743, -5.518391132354736, 0 ], [ 3.186044931411743, 5.518391132354736, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.678063988685608, -0.8440049886703491, 9.104330062866211 ], [ 3.27093505859375, 1.890491008758545, 3.9220259189605713 ], [ 3.2330589294433594, 1.9467910528182983, 9.1510648727417 ], [ 3.254225015640259, -3.5474960803985596, 3.9411849975585938 ], [ 3.259251117706299, -3.639777898788452, 9.164545059204102 ], [ 4.872461795806885, -0.7918599843978882, 3.9111618995666504 ], [ 4.833959102630615, -0.8734470009803772, 9.164381980895996 ], [ 1.6139470338821411, 0.9277729988098145, 1.4118809700012207 ], [ 1.6185330152511597, 0.9614610075950623, 6.563078880310059 ], [ 3.176719903945923, 3.625852108001709, 1.3645529747009277 ], [ 3.214601993560791, 3.687175989151001, 6.596757888793945 ], [ 3.28654408454895, -1.7608460187911987, 1.3715959787368774 ], [ 3.2618091106414795, -1.8403899669647217, 6.563475131988525 ], [ 4.822902202606201, 0.9929760098457336, 1.3883010149002075 ], [ 4.837551116943359, 0.9258919954299927, 6.542510986328125 ] ]

[ true, true, true ]

Mg15

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

15

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_vacancies_Vac_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1050804093131251697921229

10508040931312516979212296970085684662166274736287649189483085007179419909570581482509526533586575309333463583330304389227477284639190180508616869653107423

2025-04-16T21:57:13

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-38.459904

[ [ 0.12023796886205673, -0.6199437379837036, 0.7904318571090698 ], [ -0.8575307130813599, 0.32557082176208496, -0.11169350147247314 ], [ 0.7395246028900146, -0.9266965389251709, -0.08457618206739426 ], [ -0.0924859270453453, -0.37337830662727356, -0.284172922372818 ], [ 0.01569054089486599, 0.5673857927322388, 0.749167263507843 ], [ -0.18083082139492035, -0.3589925467967987, 0.08740612864494324 ], [ -0.016853079199790955, -0.2655656635761261, -0.2823331356048584 ], [ 0.6323630809783936, 0.27469947934150696, -0.20205508172512054 ], [ 0.36161935329437256, 0.16698335111141205, -0.29680877923965454 ], [ -0.24179916083812714, 1.2721424102783203, -0.5616422295570374 ], [ 0.027163589373230934, 0.2203584760427475, -0.15083560347557068 ], [ -0.5435294508934021, -0.14361509680747986, 0.21765868365764618 ], [ 0.001325660035945475, 0.38197341561317444, 0.018925869837403297 ], [ -0.08200760185718536, 0.1175309419631958, 0.27448198199272156 ], [ -0.07541567832231522, 0.1730002462863922, 0.2888880968093872 ], [ 0.17929081618785858, -0.8776407241821289, -1.0075427293777466 ], [ -0.3346763551235199, 0.7586826682090759, 0.9676039814949036 ], [ -0.374016135931015, 0.46315860748291016, -0.4378085434436798 ], [ 0.014320139773190022, 0.6651952862739563, -0.27497631311416626 ], [ -0.13585877418518066, 0.9259732961654663, -0.9729816317558289 ], [ 0.7780201435089111, 0.4273737072944641, -0.4425659775733948 ], [ 0.7526529431343079, -0.18404075503349304, 0.12905946373939514 ], [ 0.020664909854531288, 0.44485774636268616, 0.0993279218673706 ], [ 0.4058234393596649, -0.5157918930053711, 0.7754763960838318 ], [ -0.08982869982719421, -0.7895644903182983, 0.608720064163208 ], [ -0.277588427066803, -0.6999044418334961, 0.8702578544616699 ], [ -0.4472576379776001, -0.8748933672904968, -0.28287985920906067 ], [ -0.3238600194454193, 0.017255539074540138, 0.047323230654001236 ], [ -0.0881122499704361, -0.0955476388335228, -0.3991062641143799 ], [ -0.092653788626194, -0.3281339704990387, -0.1812577247619629 ], [ -0.08491457998752594, 0.017403889447450638, 0.07474709302186966 ], [ 0.29049086570739746, -0.1658770740032196, -0.02625701017677784 ] ]

[ [ -4.709970951080322, -1.4673800468444824, -1.3226900100708008 ], [ -1.4673800468444824, -0.17998600006103516, -0.18199799954891205 ], [ -1.3226900100708008, -0.18199799954891205, 2.5394821166992188 ] ]

true

null

1.411473

0.72862

null

CO_4807800618649329784737155

4807800618649329784737155388654997942896183795116666298029770141392732365158604100688664623904436326748740401949837754267180023897502339415203965475841777

12138907486857055681315608677770834222863055100730974749456452901263837343786323902224107027259940604246226328835744284211698750153836361551228885572186983

[ [ 11.714559555053711, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.282150983810425, 0.17017799615859985, 8.918111801147461 ], [ 2.4804959297180176, 8.873089790344238, 4.492526054382324 ], [ 2.016869068145752, 4.8042778968811035, 0.1697790026664734 ], [ 2.20979905128479, 4.6816229820251465, 4.620813846588135 ], [ 6.899803161621094, 8.90194034576416, 8.982142448425293 ], [ 7.031277179718018, 0.23656100034713745, 4.3741960525512695 ], [ 6.907311916351318, 4.61525821685791, 0.00009100000170292333 ], [ 6.513315200805664, 4.336228847503662, 4.632373809814453 ], [ 2.0321099758148193, 2.2039949893951416, 2.186861038208008 ], [ 2.046902894973755, 1.7380659580230713, 6.776724815368652 ], [ 2.200084924697876, 6.637700080871582, 2.3806419372558594 ], [ 2.499624013900757, 6.918272018432617, 6.747498035430908 ], [ 6.958076000213623, 2.065819025039673, 2.0728070735931396 ], [ 6.9656572341918945, 2.178755044937134, 6.775118827819824 ], [ 7.031787872314453, 6.626190185546875, 2.217607021331787 ], [ 6.602476119995117, 7.1789398193359375, 6.978044033050537 ], [ 0.0034940000623464584, 8.894216537475586, 1.7384849786758423 ], [ 11.647396087646484, 8.648905754089355, 7.013041019439697 ], [ 11.334449768066406, 4.373149871826172, 2.310487985610962 ], [ 0.29917898774147034, 4.18996000289917, 6.952898025512695 ], [ 4.264948844909668, 8.921077728271484, 2.2892439365386963 ], [ 4.4333930015563965, 0.21372400224208832, 6.763387203216553 ], [ 4.538225173950195, 4.273334980010986, 2.2330899238586426 ], [ 4.3531999588012695, 4.7313690185546875, 6.607649803161621 ], [ 11.219812393188477, 2.5122458934783936, 8.873868942260742 ], [ 0.08181799948215485, 2.3945019245147705, 4.226192951202393 ], [ 0.09298799932003021, 6.799202919006348, 0.09340900182723999 ], [ 0.05623000115156174, 6.862762928009033, 4.473598003387451 ], [ 4.5999531745910645, 2.3109021186828613, 0.0948759987950325 ], [ 4.41747522354126, 2.31852388381958, 4.5991411209106445 ], [ 4.563950061798096, 6.704108238220215, 0.13694599270820618 ], [ 4.6938300132751465, 6.875518798828125, 4.436348915100098 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_0_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_1051010716099845212870242

10510107160998452128702422619075144716312724427385630209736647221980453697138810534106871546677542992967794293079403541566699426427949985562164238566429428

2025-04-16T19:03:17

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-19.668894

[ [ -7.999999951380232e-8, 2.2204670906066895, 1.758136510848999 ], [ 1.0000000116860974e-7, -0.000906859990209341, 5.900000132896821e-7 ], [ -6.999999868639861e-8, 1.999999987845058e-8, -0.07939761877059937 ], [ 0.0007854300201870501, 0.0004533299943432212, 6.000000212225132e-7 ], [ 1.9229816198349, -1.1102339029312134, 1.7581366300582886 ], [ -0.0007851499831303954, 0.00045329000568017364, 5.900000132896821e-7 ], [ -1.9229810237884521, -1.1102335453033447, 1.7581363916397095 ], [ 0, 0, -3.700000092976552e-7 ], [ -1.1000000199601345e-7, 2.2204670906066895, -1.758136510848999 ], [ 7.999999951380232e-8, -0.003615030087530613, -5.499999815583578e-7 ], [ -3.999999975690116e-8, 5.000000058430487e-8, 0.07939758896827698 ], [ 0.0031307500321418047, 0.001807429944165051, -5.200000146032835e-7 ], [ 1.9229815006256104, -1.1102339029312134, -1.7581366300582886 ], [ -0.003130550030618906, 0.0018074100371450186, -5.499999815583578e-7 ], [ -1.9229810237884521, -1.1102334260940552, -1.758136510848999 ], [ -3.700000092976552e-7, 2.0000000233721948e-7, -2.659536838531494 ], [ -3.7999998880877683e-7, 2.200000039920269e-7, 2.6595375537872314 ] ]

[ [ 11.413972854614258, -0.000011000000085914508, 0 ], [ -0.000011000000085914508, 11.413960456848145, 0 ], [ 0, 0, 20.293832778930664 ] ]

true

null

2.832229

1.322636

null

CO_1039339436890210841031293

10393394368902108410312930461587778711774753910359141835682422478739615930158783002700772760470175433432371827205855542026802735509361855190092254708349132

12939733025276480230678256591428883864459480041650791917265041300047260050309551377662624359243923571432088176232151351220452629762250346103666543784856083

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 0, 1.8529479503631592, 2.565000057220459 ], [ 3.209399938583374, 0, 0 ], [ 3.209399938583374, 1.8529479503631592, 2.565000057220459 ], [ -1.604699969291687, 2.7794220447540283, 0 ], [ -1.604699969291687, 4.6323699951171875, 2.565000057220459 ], [ 1.604699969291687, 2.7794220447540283, 0 ], [ 1.604699969291687, 4.6323699951171875, 2.565000057220459 ], [ 0, 0, 5.130000114440918 ], [ 0, 1.8529479503631592, 7.695000171661377 ], [ 3.209399938583374, 0, 5.130000114440918 ], [ 3.209399938583374, 1.8529479503631592, 7.695000171661377 ], [ -1.604699969291687, 2.7794220447540283, 5.130000114440918 ], [ -1.604699969291687, 4.6323699951171875, 7.695000171661377 ], [ 1.604699969291687, 2.7794220447540283, 5.130000114440918 ], [ 1.604699969291687, 4.6323699951171875, 7.695000171661377 ], [ 0, 0, 1.1699999570846558 ], [ 0, 0, 9.09000015258789 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_db_1", "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_db_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4491634047862845681659567

4491634047862845681659567761012128956944429332491730541461433493690836314595144657493096215909075146519820555340032443023620528677119798812377086360810741

2025-04-16T16:45:20

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-23.675558

[ [ 0.1534658670425415, -0.2206505537033081, 0.027249690145254135 ], [ -0.31023842096328735, 0.1773439645767212, 0.021814480423927307 ], [ 0.260832279920578, -0.2935720384120941, -0.052517861127853394 ], [ 0.06797180324792862, -0.17707698047161102, -0.18118028342723846 ], [ -0.2229703962802887, 0.23057478666305542, 0.11037970334291458 ], [ -0.17625018954277039, -0.47136351466178894, 0.1704178750514984 ], [ -0.19097009301185608, 0.0895257368683815, 0.051375068724155426 ], [ 0.47966182231903076, 0.37370041012763977, -0.09475556015968323 ], [ 0.3662228584289551, -0.050766151398420334, -0.053711049258708954 ], [ 0.21954944729804993, 0.6281733512878418, -0.007040730211883783 ], [ 0.09383142739534378, -0.05279330909252167, -0.04570430889725685 ], [ -0.4098823666572571, -0.171026811003685, 0.08833471685647964 ], [ -0.1728934645652771, 0.24045011401176453, 0.2003134787082672 ], [ 0.10542327165603638, 0.03783423826098442, -0.14332875609397888 ], [ -0.36468714475631714, 0.05771572142839432, 0.0724053680896759 ], [ 0.10091382265090942, -0.3980754315853119, -0.16404929757118225 ] ]

[ [ 0.712365984916687, 0.33626100420951843, 0.5065630078315735 ], [ 0.33626100420951843, 0.8819059729576111, 0.02854599989950657 ], [ 0.5065630078315735, 0.02854599989950657, 1.3487859964370728 ] ]

true

null

0.665472

0.372278

null

CO_6169637260110437418243341

6169637260110437418243341796414603698132592717356932024683517875101378052453824662270836497500568685841589124600708475640791233106751253607689307159303197

3226318411402320831411644146698707230221571397075142233832085963848430305178381833266939017107371604012993174101068411676424058736907860474253985062018997

[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ -3.124450922012329, 0, 10.414837837219238 ] ]

[ [ 1.595234990119934, -0.8557509779930115, 3.8500850200653076 ], [ 1.6842149496078491, -0.9732339978218079, 9.109723091125488 ], [ 3.0869081020355225, 1.9552439451217651, 3.9571890830993652 ], [ -0.0171549990773201, -3.61484694480896, 9.1494140625 ], [ 0.026892999187111855, 1.7928320169448853, 3.875438928604126 ], [ 0.07307399809360504, 1.919165015220642, 9.067693710327148 ], [ 1.6213669776916504, 4.640923976898193, 3.9104440212249756 ], [ -1.6986780166625977, -0.9798219799995422, 9.150303840637207 ], [ 1.510475993156433, 0.8975260257720947, 1.2825429439544678 ], [ 1.5244450569152832, 0.7217090129852295, 6.5168609619140625 ], [ 3.1619410514831543, 3.6355159282684326, 1.3427499532699585 ], [ 0.08302000164985657, -1.7841930389404297, 6.495524883270264 ], [ 3.22999906539917, -1.905176043510437, 1.2395730018615723 ], [ 3.2385599613189697, -1.8699239492416382, 6.498937129974365 ], [ 4.846735954284668, 0.870993971824646, 1.2770370244979858 ], [ 1.521340012550354, -4.450963973999023, 6.595187187194824 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_11_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_4492981199138103960269348

4492981199138103960269348972441287539177737934956026150679934859604421861168962089639330008153857133741730343862217207873058852265582106686426983175189594

2025-04-17T18:37:27

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-42.927814

[ [ 0.589428722858429, -0.3561859726905823, 0.20459279417991638 ], [ -0.36365413665771484, 0.1414250135421753, -0.06533720344305038 ], [ 1.1528315544128418, -0.8527827262878418, -0.03796739876270294 ], [ 0.4312599301338196, -0.33882805705070496, -0.24075959622859955 ], [ 0.15281769633293152, 0.2994050085544586, 0.39058852195739746 ], [ 0.12521429359912872, -0.13965967297554016, 0.03302751109004021 ], [ 0.32954657077789307, -0.08880989998579025, -0.22296127676963806 ], [ 0.7805641293525696, 0.2401708960533142, -0.1606561690568924 ], [ 0.9161083102226257, -0.052856601774692535, -0.29025521874427795 ], [ 0.4477231204509735, 0.6342610716819763, -0.2532547116279602 ], [ 0.5412213802337646, -0.08253800123929977, -0.07435207813978195 ], [ 0.024518899619579315, -0.2605075538158417, 0.0718235895037651 ], [ 0.26245999336242676, 0.14808054268360138, 0.2323487102985382 ], [ 0.17587429285049438, 0.22135557234287262, 0.16243858635425568 ], [ 0.18949072062969208, 0.1947096437215805, 0.1916826069355011 ], [ 0.6162776947021484, -0.49317026138305664, -0.5026149749755859 ], [ -0.4914563000202179, 0.3072609603404999, 0.7275286912918091 ], [ -0.6985750794410706, 0.24419647455215454, -0.35981443524360657 ], [ -0.22221052646636963, 0.37160032987594604, 0.006858040113002062 ], [ -0.5533499121665955, 0.6537057757377625, -0.62376469373703 ], [ 0.12812887132167816, 0.2499982714653015, -0.17665280401706696 ], [ 0.010436230339109898, 0.0024622499477118254, -0.06909511983394623 ], [ -0.47766032814979553, 0.47311607003211975, 0.06105789169669151 ], [ -0.10527125746011734, -0.3497319221496582, 0.6234312057495117 ], [ -0.0981513112783432, -0.5416043996810913, 0.3292492628097534 ], [ -0.519179105758667, -0.5891628265380859, 0.6538859009742737 ], [ -0.6564663648605347, -0.22343625128269196, -0.24923914670944214 ], [ -0.6225752234458923, -0.03112811967730522, 0.12128085643053055 ], [ -0.6839595437049866, 0.2137516736984253, -0.43076780438423157 ], [ -0.45317137241363525, -0.10811261832714081, -0.13280002772808075 ], [ -0.6601244807243347, 0.1062621921300888, 0.029910100623965263 ], [ -0.2681139409542084, 0.006756590213626623, 0.050605420023202896 ] ]

[ [ 22.542085647583008, -8.883316993713379, -1.326503038406372 ], [ -8.883316993713379, 11.364991188049316, -0.397612988948822 ], [ -1.326503038406372, -0.397612988948822, 12.539925575256348 ] ]

true

null

1.434469

0.625436

null

CO_8979101809391836920961904

8979101809391836920961904670176112198951962823066170477847909758201289227695354633252830849566788782360516256190650301338741172997052583708216697004610760

9874039340026950946656163876231959748769026712696053149490421187533848211238846512680656569445837569809687370521807876376421888964196681692935994866177386

[ [ 9.011199951171875, -2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.305954933166504, 0.10272999852895737, 8.943288803100586 ], [ 2.4165749549865723, -0.08684399724006653, 4.500380039215088 ], [ 2.1532340049743652, 4.67565393447876, 0.1036050021648407 ], [ 2.2648611068725586, 4.605256080627441, 4.570859909057617 ], [ 6.3728508949279785, 0.03212599828839302, 8.992840766906738 ], [ 6.564073085784912, 0.2430099993944168, 4.434074878692627 ], [ 6.517653942108154, 4.6667680740356445, 9.011043548583984 ], [ 6.329193115234375, 4.477153778076172, 4.5849151611328125 ], [ 2.1618919372558594, 2.2214810848236084, 2.2123239040374756 ], [ 2.1706149578094482, 1.933454990386963, 6.7718048095703125 ], [ 2.258897066116333, 6.681861877441406, 2.3313679695129395 ], [ 2.431462049484253, 6.8533477783203125, 6.749145984649658 ], [ 6.444162845611572, 2.248667001724243, 2.1400740146636963 ], [ 6.578682899475098, 2.296674966812134, 6.760781764984131 ], [ 6.55458402633667, 6.774388790130615, 2.2479090690612793 ], [ 6.397755146026611, -1.9059710502624512, 6.8951897621154785 ], [ 0.3720659911632538, 8.840744018554688, 1.9273309707641602 ], [ 0.22965000569820404, 8.701027870178223, 6.909719944000244 ], [ 0.2057349979877472, 4.308600902557373, 2.304877996444702 ], [ 0.4759190082550049, 4.226853847503662, 6.88459587097168 ], [ 4.328938007354736, -0.05661600083112717, 2.2798879146575928 ], [ 4.424234867095947, 0.1337900012731552, 6.75653076171875 ], [ 4.4897918701171875, 4.370783805847168, 2.242082118988037 ], [ 4.383608818054199, 4.6409149169921875, 6.667095184326172 ], [ 0.17513500154018402, 2.3103630542755127, 8.919271469116211 ], [ 0.40294501185417175, 2.241684913635254, 4.331803798675537 ], [ 0.3854979872703552, 6.7053351402282715, 0.058508001267910004 ], [ 0.3134649991989136, 6.748603820800781, 4.4850687980651855 ], [ 4.52363395690918, 2.2941980361938477, 0.05333099886775017 ], [ 4.420098781585693, 2.296627998352051, 4.56316614151001 ], [ 4.500770092010498, 6.72927713394165, 0.08149000257253647 ], [ 4.58046293258667, 6.833649158477783, 4.464835166931152 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_7_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_4496063487632099171542301

449606348763209917154230101910861426733352074009908100450121787246990951533079342546432343754151694360216613059503676913941251769000787931209320936095386

2025-04-16T16:25:53

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-30.074621

[ [ 0.41127216815948486, -1.6473017930984497, 0.9580398201942444 ], [ -2.06154727935791, -0.08576790243387222, -0.7413945198059082 ], [ 0.7078682780265808, -1.0120607614517212, 0.36809346079826355 ], [ -0.5963689088821411, -0.4060753881931305, 0.08059707283973694 ], [ 0.2031945139169693, -0.624247670173645, -0.17213742434978485 ], [ 0.2186555564403534, 0.4575985074043274, 0.4386003315448761 ], [ -1.9118435382843018, -0.3957020938396454, -1.19526207447052 ], [ 0.5020067095756531, -0.5954975485801697, -0.055231548845767975 ], [ -0.10821355879306793, -0.6878917813301086, 0.5468249917030334 ], [ -1.2496873140335083, 0.5076455473899841, -0.1850801557302475 ], [ -0.3614695370197296, -0.7019615173339844, -1.0959577560424805 ], [ -1.2756571769714355, 0.057742439210414886, 0.21365800499916077 ], [ 0.027678750455379486, 0.9977762699127197, 0.251826673746109 ], [ -0.6940338015556335, -1.1021734476089478, -1.9172086715698242 ], [ -0.5657702088356018, -0.06989765167236328, 0.627657413482666 ], [ 1.4900487661361694, -0.6138758063316345, -0.2522910535335541 ], [ 1.055982232093811, 0.3403807580471039, 0.4169483482837677 ], [ -0.21314871311187744, 1.2985248565673828, -0.9642341732978821 ], [ 0.2773025333881378, 0.29610079526901245, 0.7811062335968018 ], [ 0.5814650654792786, 0.8278793692588806, -1.0382040739059448 ], [ 0.15572568774223328, 0.8331148624420166, -0.5280942916870117 ], [ 1.2736455202102661, 0.16505348682403564, 0.03282691910862923 ], [ 0.12659494578838348, 0.1999121755361557, 0.4975886046886444 ], [ 0.7583509087562561, -0.4837542772293091, -0.1443590223789215 ], [ 0.047144368290901184, 0.7618246078491211, 0.8746382594108582 ], [ -0.3715684413909912, -0.5456677079200745, 1.7194669246673584 ], [ 0.3027549386024475, 0.9899229407310486, -0.010272299870848656 ], [ -0.4768575131893158, 0.8078295588493347, 0.5904789566993713 ], [ 0.639521062374115, 1.4923088550567627, -0.3219601809978485 ], [ 0.6456735730171204, -1.1313292980194092, -0.35775670409202576 ], [ 0.18004697561264038, -0.06541281938552856, 0.41293564438819885 ], [ 0.2811935842037201, 0.13493822515010834, 0.16816289722919464 ] ]

[ [ 84.36848449707031, -2.3473639488220215, 0.38595399260520935 ], [ -2.3473639488220215, 94.35943603515625, -1.2275559902191162 ], [ 0.38595399260520935, -1.2275559902191162, 92.25355529785156 ] ]

true

null

2.317792

1.223382

null

CO_6650180510099642879547821

6650180510099642879547821406069010505284316689025762795880777807968902979037526659999149860346330774245059865024392932167461234603839288369523476625284697

1945989777303829373843688320356271409467470222330633155533347999539737481834690317389211018590758876657607705351138008799912626392593510701199632062007624

[ [ 6.307839870452881, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.3226449489593506, 8.989850997924805, 0.04157299920916557 ], [ 3.0796000957489014, 0.3286539912223816, 4.6319098472595215 ], [ 2.4525508880615234, 4.645781993865967, 0.016269000247120857 ], [ 2.69667911529541, 4.70527982711792, 4.559101104736328 ], [ 5.730125904083252, 0.01619499921798706, 0.03245599940419197 ], [ 5.752791881561279, 0.12589600682258606, 4.599824905395508 ], [ 6.015903949737549, 4.34372615814209, 0.2925649881362915 ], [ 5.706991195678711, 4.906589031219482, 4.566627025604248 ], [ 2.6964468955993652, 2.244584083557129, 2.2771549224853516 ], [ 2.7102530002593994, 2.2161009311676025, 6.712109088897705 ], [ 2.4905190467834473, 6.743794918060303, 2.138305902481079 ], [ 2.768220901489258, 6.593048095703125, 6.548807144165039 ], [ 5.624317169189453, 1.9901089668273926, 2.2036070823669434 ], [ 5.793227195739746, 2.233582019805908, 7.161928176879883 ], [ 5.947267055511475, 6.656301975250244, 1.9752190113067627 ], [ 5.376572132110596, 6.931384086608887, 6.522130012512207 ], [ 0.9075620174407959, 8.956969261169434, 2.3575170040130615 ], [ 1.072376012802124, 8.68013858795166, 6.796606063842773 ], [ 1.042497992515564, 4.344139099121094, 2.357296943664551 ], [ 0.8655030131340027, 4.360072135925293, 6.855922222137451 ], [ 4.116364002227783, 8.746149063110352, 2.228013038635254 ], [ 3.900240898132324, 8.991621017456055, 7.007743835449219 ], [ 4.1626129150390625, 4.4825592041015625, 2.1591079235076904 ], [ 4.183946132659912, 4.483089923858643, 7.043354034423828 ], [ 1.1536810398101807, 2.146617889404297, 8.992018699645996 ], [ 1.0418570041656494, 2.466028928756714, 4.282989025115967 ], [ 0.8249350190162659, 6.598392009735107, 8.611039161682129 ], [ 1.1493500471115112, 6.885177135467529, 4.371191024780273 ], [ 3.96405291557312, 1.98533296585083, 0.09109000116586685 ], [ 4.334092140197754, 2.729383945465088, 4.668087005615234 ], [ 4.118037223815918, 6.754156112670898, 8.913500785827637 ], [ 4.133190155029297, 6.909727096557617, 4.152932167053223 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_1_950_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0114/MD_1257661630450742361640114.json

null

{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}

{"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_4529619114341419498385856

4529619114341419498385856123475317755038699711720930692007668164736416210320558308543936100112236929381864626432132627348005469246440571746328321098398172

2025-04-16T20:59:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-16.845493

[ [ 1.022370457649231, 0.957306981086731, 0.9427242279052734 ], [ 0.9782158732414246, 0.9902404546737671, 0.9933874011039734 ], [ 0.011430799961090088, 0.3686397671699524, -0.5650227069854736 ], [ -0.0016905099619179964, 0.38836196064949036, -0.5630726218223572 ], [ -0.02236546017229557, 1.8694690465927124, 2.499091386795044 ], [ 0.02970214933156967, 1.7785974740982056, 2.4274051189422607 ], [ -1.0156831741333008, 1.020077109336853, 0.9995618462562561 ], [ -0.9233961701393127, 0.9943372011184692, 0.9454412460327148 ], [ 1.0591721534729004, -1.005336880683899, -1.0018343925476074 ], [ 1.0074286460876465, -0.9585662484169006, -0.9601602554321289 ], [ 0.0047967699356377125, -1.8368374109268188, -2.4303689002990723 ], [ -0.08161619305610657, -1.7802435159683228, -2.4573183059692383 ], [ -0.010725229978561401, -0.396263062953949, 0.6005902886390686 ], [ 0.006887679919600487, -0.40267646312713623, 0.5250858068466187 ], [ -1.0437074899673462, -0.9723466634750366, -0.9723286032676697 ], [ -1.0208208560943604, -1.0147618055343628, -0.9831787347793579 ] ]

[ [ 18.01656723022461, -0.09415899962186813, 0.02648399956524372 ], [ -0.09415899962186813, 11.914774894714355, 18.417940139770508 ], [ 0.02648399956524372, 18.417940139770508, 13.683981895446777 ] ]

true

null

3.121037

1.792969

null

CO_1330445452335730480363876

13304454523357304803638767454527578194203661245227413252697439257466380863293574770499702416840934359288338531019213697018471675342081951878308143214395342

1537588789643050665266061766681088082638601510183179867799211930587882250264027820052162847297509220211294196103066632992385187555703534525794657468798253

[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.7089459896087646, -0.8291419744491577, 3.9793291091918945 ], [ 1.7248480319976807, -0.8490549921989441, 9.199087142944336 ], [ 3.1689600944519043, 1.876404047012329, 3.8986659049987793 ], [ 3.182642936706543, 1.8681080341339111, 9.103930473327637 ], [ 3.1886870861053467, -3.526534080505371, 4.090938091278076 ], [ 3.200800895690918, -3.508481025695801, 9.28913688659668 ], [ 4.66772985458374, -0.8306019902229309, 3.9924769401550293 ], [ 4.649781227111816, -0.8531399965286255, 9.201702117919922 ], [ 1.6986130475997925, 0.8334180116653442, 1.2103439569473267 ], [ 1.695816993713379, 0.8038439750671387, 6.426139831542969 ], [ 3.1829259395599365, 3.5133869647979736, 1.1238189935684204 ], [ 3.194719076156616, 3.5364460945129395, 6.321579933166504 ], [ 3.193582057952881, -1.868607997894287, 1.30793297290802 ], [ 3.1951100826263428, -1.8625190258026123, 6.521852970123291 ], [ 4.673267841339111, 0.8309730291366577, 1.2116849422454834 ], [ 4.650298118591309, 0.8655030131340027, 6.4400811195373535 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_9_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_4528507644454373391998624

4528507644454373391998624102906173581567428480419014816184611292677382476758255195158518830646236615227780805846381241729385563853248646039211085171908888

2025-04-17T18:48:22

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.705259

[ [ -0.9530968070030212, -0.8198330998420715, 0.6903308629989624 ], [ -1.0249794721603394, -0.05219060182571411, -0.26096683740615845 ], [ -0.1432691067457199, -0.19061505794525146, -0.4903414845466614 ], [ -0.44697460532188416, -0.267495721578598, 0.1937190145254135 ], [ -0.661369264125824, 0.42348843812942505, 0.8916054368019104 ], [ -0.6946718692779541, -0.5822359323501587, -0.07783485949039459 ], [ -0.47064509987831116, -0.6113196611404419, -0.17661142349243164 ], [ 0.3592907786369324, -0.056960329413414, -0.05920100957155228 ], [ 0.4590702950954437, 0.6818302273750305, 0.057183679193258286 ], [ 1.1122424602508545, 1.7050386667251587, -0.33985573053359985 ], [ 0.7186765074729919, 0.28373295068740845, -0.2332105040550232 ], [ -0.13552115857601166, -0.16665059328079224, 0.09533411264419556 ], [ 0.5099637508392334, 0.4764624238014221, -0.02690310962498188 ], [ 0.26585495471954346, 0.18665435910224915, 0.1873859167098999 ], [ 0.18820588290691376, -0.09148100763559341, 0.39963528513908386 ], [ 0.9172315001487732, -0.9184041619300842, -0.8502817749977112 ] ]

[ [ 8.6057710647583, 7.051506996154785, -0.3982290029525757 ], [ 7.051506996154785, 5.890263080596924, 0.6352880001068115 ], [ -0.3982290029525757, 0.6352880001068115, 7.592357158660889 ] ]

true

null

2.063914

0.866147

null

CO_3733592750380150848891778

3733592750380150848891778859727448322387081187189635663325827125970579826550559357146588154910684723953348349125176835184072297145311431738633928209214281

6174811353505587326694894056542795707959399279034585971456031181843523124819252065372580907832186502493570288996449207896525303106458292463179372540638760

[ [ 7.1585798263549805, 2.147573947906494, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.26123499870300293, 0.2194650024175644, 7.079546928405762 ], [ 0.42327800393104553, 7.100467205047607, 3.538317918777466 ], [ 0.12201099842786789, 3.982158899307251, 0.052184998989105225 ], [ 0.2125069946050644, 3.812653064727783, 3.713423013687134 ], [ 3.608367919921875, 7.080173015594482, 0.00041700000292621553 ], [ 3.725385904312134, 7.326255798339844, 3.449347972869873 ], [ 3.6208009719848633, 3.6301069259643555, 0.00037299998803064227 ], [ 3.351201057434082, 3.4168519973754883, 3.6671791076660156 ], [ 1.608718991279602, 1.7759740352630615, 1.7332719564437866 ], [ 1.6814719438552856, 1.4244979619979858, 5.38241720199585 ], [ 1.7710850238800049, 5.289924144744873, 1.8643059730529785 ], [ 1.9861479997634888, 5.487607002258301, 5.343906879425049 ], [ 5.229284763336182, 8.716399192810059, 1.6573679447174072 ], [ 5.200081825256348, 1.6305010318756104, 5.335475921630859 ], [ 5.203283786773682, 5.108307838439941, 1.80559504032135 ], [ 4.946616172790527, 5.584457874298096, 5.486929893493652 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_6_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4805/MD_4071297610041108069984805.json

null

{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}

{"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_4527503818001833295619795

4527503818001833295619795482133228825899767721598038956891223090265516468324224901558925318362080779788607548135615094902204130788645240260762679460209431

2025-04-16T20:34:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-34.249821

[ [ 0.018936939537525177, -0.2942695617675781, -0.3087984621524811 ], [ -0.12172380834817886, 0.16507217288017273, 0.26537972688674927 ], [ 0.22086705267429352, -0.8192200064659119, -0.453357994556427 ], [ -0.09230244159698486, -0.24585314095020294, 0.13192564249038696 ], [ -0.2909819185733795, 0.22453777492046356, 0.04781479015946388 ], [ -0.1902548372745514, -0.45129474997520447, -0.028201239183545113 ], [ -0.3404156267642975, -0.3779699206352234, -0.026921069249510765 ], [ 0.6409119963645935, 0.30701905488967896, -0.22642643749713898 ], [ 0.41368070244789124, -0.2990057170391083, 0.05184087157249451 ], [ 0.238549143075943, 1.4744027853012085, 0.23043543100357056 ], [ 0.2697960436344147, 0.06807082146406174, -0.34851396083831787 ], [ -0.45204904675483704, -0.3169456124305725, 0.44574275612831116 ], [ -0.2726052403450012, 0.21658505499362946, 0.26469212770462036 ], [ -0.046635568141937256, 0.5139927268028259, 0.3082316815853119 ], [ -0.5120972394943237, 0.190204918384552, 0.15823905169963837 ], [ 0.69123375415802, -0.5962290167808533, -0.18884475529193878 ], [ -0.31130173802375793, -0.13420875370502472, 0.7419474720954895 ], [ -0.27072399854660034, 0.5418527722358704, -0.37725475430488586 ], [ 0.32453906536102295, 0.10862541198730469, -0.3334115743637085 ], [ -0.6723760366439819, 0.44465529918670654, -0.31487613916397095 ], [ 0.2523324191570282, -0.003228900022804737, -0.1287425011396408 ], [ 0.23711232841014862, -0.4874158501625061, -0.04056460037827492 ], [ -0.2936805784702301, 0.07577172666788101, -0.2664244771003723 ], [ 0.5591756701469421, -0.30514493584632874, 0.39611637592315674 ] ]

[ [ 1.5724539756774902, -1.3855129480361938, 1.5292030572891235 ], [ -1.3855129480361938, 4.4116082191467285, 0.9916359782218933 ], [ 1.5292030572891235, 0.9916359782218933, 9.261210441589355 ] ]

true

null

1.511248

0.612798

null

CO_1255788151901618583329465

12557881519016185833294650191771636535739593227549229525321851925082624025835379116596522557274900786774097558069100939208198486689844369340263765305007032

381001285801533382618589763158086794279663151970442512486061144116426085000540807326644762387201295307565865893870710143139101173561026796444294763553947

[ [ -6.422493934631348, 0, 0 ], [ 3.2112460136413574, 5.562042236328125, 0 ], [ 7.7965898513793945, -1.8540120124816895, -15.2844877243042 ] ]

[ [ 0.015038000419735909, 0.09741699695587158, -0.16947700083255768 ], [ 4.970773220062256, 4.588694095611572, -7.692708969116211 ], [ 1.4756900072097778, 2.9420480728149414, -0.017114000394940376 ], [ 3.2039690017700195, 1.972777009010315, -7.636242866516113 ], [ 0.04937800019979477, 5.504476070404053, -0.124099001288414 ], [ -1.4810529947280884, -0.7862529754638672, -7.762588024139404 ], [ -1.5552730560302734, 2.8410348892211914, -0.07341200113296509 ], [ -0.12404999881982803, 1.7981619834899902, -7.644143104553223 ], [ -0.030977999791502953, -0.011660000309348106, -5.170152187347412 ], [ 1.6004140377044678, -1.1433570384979248, -12.741157531738281 ], [ 1.6589410305023193, 2.746311902999878, -5.092228889465332 ], [ 3.4183380603790283, 1.9781889915466309, -12.768292427062988 ], [ -3.067768096923828, -0.06705400347709656, -5.231244087219238 ], [ 4.981011867523193, -0.9125210046768188, -12.765812873840332 ], [ -1.4299960136413574, 2.739595890045166, -5.177396774291992 ], [ 6.421947956085205, 2.1087329387664795, -12.63814640045166 ], [ 0.13212800025939941, 1.8290289640426636, -2.8265678882598877 ], [ 1.7122149467468262, 0.8077120184898376, -10.0863037109375 ], [ 1.564555048942566, 4.6042351722717285, -2.544516086578369 ], [ 3.4691150188446045, 3.587393045425415, -10.098166465759277 ], [ -3.235771894454956, 1.8499599695205688, -2.5417559146881104 ], [ 4.868075847625732, 1.0764650106430054, -10.21953296661377 ], [ -1.4845269918441772, 4.566615104675293, -2.588284969329834 ], [ 6.464715003967285, 3.8813059329986572, -10.310831069946289 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_11_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1241/MD_1133590065711275190571241.json

null

{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}

{"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_1015470962723508052767869

10154709627235080527678699065139046135148835329543857374439888195762518139584176274253941604025385143278848803361550203588558932008239413415285128217549018

2025-04-16T18:47:34

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-19.813828

[ [ 0.05049993842840195, -0.27699390053749084, -0.020396990701556206 ], [ -2.6039514541625977, -0.18643127381801605, 0.3192901909351349 ], [ 0.22003574669361115, -0.32560741901397705, -0.1200733333826065 ], [ 0.21893492341041565, -0.02400890924036503, -0.02637943997979164 ], [ 0.11418400704860687, 0.008606069721281528, 0.6949801445007324 ], [ -0.19390469789505005, -0.21918919682502747, 0.07497385889291763 ], [ 0.004454039968550205, 0.01436815969645977, -0.05181580036878586 ], [ 0.19651435315608978, 0.16057518124580383, -0.17648831009864807 ], [ 0.28546038269996643, -0.014501599594950676, -0.007583200000226498 ], [ 0.2170754373073578, 0.5173160433769226, -0.050725050270557404 ], [ 0.0643751472234726, -0.08673702925443649, -0.13297158479690552 ], [ -0.2729310989379883, -0.4141145646572113, -0.007974989712238312 ], [ -0.06102636829018593, 0.022595560178160667, 0.05094318836927414 ], [ -0.07572907954454422, -0.13370303809642792, 0.07881136238574982 ], [ -0.21239706873893738, -0.19875343143939972, -0.2376260608434677 ], [ 2.542646884918213, -0.17834196984767914, 0.25110501050949097 ], [ -0.49419939517974854, 1.3349014520645142, -0.6380709409713745 ] ]

[ [ 27.218889236450195, -3.6396050453186035, 0.819595992565155 ], [ -3.6396050453186035, 9.921730995178223, -0.49027401208877563 ], [ 0.819595992565155, -0.49027401208877563, 5.326724052429199 ] ]

true

null

2.63007

0.657841

null

CO_1449262459168820319736807

1449262459168820319736807089098713964336949932278730108275184177976495337175992920082335690981622798695419864933973958303111729493592785052108529480695276

8671499752166236904802112739601877713149535393710133518967592073936966069472543191146708028170532793644089095824277266435216008869013043823469773755604028

[ [ 6.418799877166748, 0, 0 ], [ -3.209399938583374, 5.558844089508057, 0 ], [ 0, 0, 10.260000228881836 ] ]

[ [ 0.002047999994829297, 1.9041600227355957, 2.5190649032592773 ], [ 3.504012107849121, 0.11245100200176239, 0.0111480001360178 ], [ 3.12539005279541, 1.9491050243377686, 2.6130011081695557 ], [ 4.792482852935791, 2.640192985534668, 0.04159799963235855 ], [ -1.5786290168762207, 4.5872721672058105, 2.621828079223633 ], [ 1.6611579656600952, 2.8425800800323486, 10.23017692565918 ], [ 1.6286289691925049, 4.667679786682129, 2.585969924926758 ], [ 3.1160600185394287, 5.508534908294678, 5.168982028961182 ], [ -0.06807900220155716, 1.8328319787979126, 7.6942949295043945 ], [ -0.058316998183727264, 5.393160820007324, 5.1454057693481445 ], [ 3.190242052078247, 1.8113069534301758, 7.744382858276367 ], [ -1.535446047782898, 2.8225479125976562, 5.126733779907227 ], [ -1.5663690567016602, 4.570478916168213, 7.60529899597168 ], [ 1.6485240459442139, 2.7508339881896973, 5.134728908538818 ], [ 1.6599229574203491, 4.578013896942139, 7.6638407707214355 ], [ -2.043344020843506, 5.083032131195068, 0.0794610008597374 ], [ 5.661416053771973, 0.19990700483322144, 10.094080924987793 ] ]

[ true, true, true ]

Mg17

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

17

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbB_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1015304162311953215916829

10153041623119532159168299416253546269911539111848213678918215476466051989910897590923148559894134573512360948189855716894080328587253287167846093354317885

2025-04-16T17:33:31

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

32.203426

[ [ 13.9034423828125, 0.03014623001217842, 0.04794168099761009 ], [ 13.857244491577148, -0.05493282899260521, -0.005861179903149605 ], [ 14.035787582397461, -0.031758639961481094, -0.03571318835020065 ], [ 13.775745391845703, 0.04464580863714218, 0.007133690174669027 ], [ -13.977531433105469, -0.05548933148384094, 0.03557080030441284 ], [ -13.916193008422852, 0.06665711104869843, -0.03276833891868591 ], [ -14.111186981201172, -0.05980436131358147, -0.031264521181583405 ], [ -13.822257041931152, -0.07626678049564362, -0.001077700057066977 ], [ 14.105026245117188, 0.027845079079270363, 0.012667779810726643 ], [ 14.091275215148926, -0.07063420116901398, 0.02112526074051857 ], [ 14.06633186340332, 0.01123111043125391, 0.029574420303106308 ], [ 13.748920440673828, -0.05103341117501259, -0.052925340831279755 ], [ -14.038691520690918, 0.03654560074210167, 0.023402579128742218 ], [ -14.023504257202148, 0.1469632387161255, -0.0076097301207482815 ], [ -13.989638328552246, 0.05597240850329399, -0.03089809976518154 ], [ -13.691827774047852, -0.02009190060198307, 0.020700670778751373 ] ]

[ [ 185.26173400878906, -0.010300000198185444, 0.1006850004196167 ], [ -0.010300000198185444, 26.190702438354492, 0.0034990001004189253 ], [ 0.1006850004196167, 0.0034990001004189253, 26.191701889038086 ] ]

true

null

14.111348

13.947324

null

CO_1303878831522666897908361

13038788315226668979083619644526767725835139215120557330034271978915328669314732208525103414844104718857241956844822914943003693919269864354340037296976835

9044027231419012987605323185413692362271582914438859400816540913928687345126051631689419242654925243818173787482703431420128280587741683922322427766350491

[ [ 5.011005878448486, 0, 0 ], [ 0, 7.1585798263549805, 0 ], [ 0, 0, 7.1585798263549805 ] ]

[ [ 0.0940219983458519, 0.004050000105053186, 7.155419826507568 ], [ 0.09935399889945984, 7.155086994171143, 3.579076051712036 ], [ 0.08844999969005585, 3.586246967315674, 0.003014999907463789 ], [ 0.09243600070476532, 3.583357095718384, 3.581573009490967 ], [ 3.4844229221343994, 7.155479907989502, 7.1568450927734375 ], [ 3.4873249530792236, 0.005237999837845564, 3.5763909816741943 ], [ 3.4840030670166016, 3.5815351009368896, 0.00015100000018719584 ], [ 3.4767038822174072, 3.5752460956573486, 3.5815560817718506 ], [ 1.8816310167312622, 1.7884620428085327, 1.788586974143982 ], [ 1.8824659585952759, 1.7772990465164185, 5.3694539070129395 ], [ 1.8851029872894287, 5.366432189941406, 1.7921979427337646 ], [ 1.890529990196228, 5.372099876403809, 5.3678789138793945 ], [ 0.2661679983139038, 1.7857160568237305, 1.785884976387024 ], [ 0.26654401421546936, 1.7883310317993164, 5.368384838104248 ], [ 0.26787400245666504, 5.366176128387451, 1.7879999876022339 ], [ 0.26042500138282776, 5.377885818481445, 5.37422513961792 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_1_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}

{"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_1050677696569602607392160

10506776965696026073921605955938432272317540121764697495462400840446031398361279148600517425329804743053498436564809007701210044458841756486758882151902320

2025-04-17T18:26:41

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.813141

[ [ 0.15450993180274963, -0.04510534927248955, 0.07319892197847366 ], [ -0.013945849612355232, 0.06572016328573227, -0.03260258957743645 ], [ 0.2550671398639679, -0.11956088989973068, -0.034260500222444534 ], [ 0.1448441445827484, -0.05793128162622452, -0.03873860836029053 ], [ -1.6235228776931763, -0.43189358711242676, 0.043240778148174286 ], [ -1.79701566696167, -0.5401036739349365, -0.005163449794054031 ], [ -1.9654699563980103, -0.6153580546379089, -0.027859369292855263 ], [ -1.291381597518921, -0.38582637906074524, 0.028179170563817024 ], [ 0.19958637654781342, 0.05805797129869461, -0.020743530243635178 ], [ 0.18214388191699982, 0.22020284831523895, -0.010251089930534363 ], [ 0.1631617248058319, 0.03617256134748459, -0.039956189692020416 ], [ 0.05859655886888504, -0.025734340772032738, 0.022556370124220848 ], [ -1.7188102006912231, -0.4725407063961029, 0.06240867078304291 ], [ -1.828142762184143, -0.45285072922706604, 0.003077730070799589 ], [ -2.0193629264831543, -0.5390331745147705, 0.033435240387916565 ], [ -1.4240714311599731, -0.4494761824607849, -0.09374924749135971 ], [ 1.6899532079696655, 0.5457546710968018, 0.08677440881729126 ], [ 1.7443794012069702, 0.5550415515899658, -0.06543751806020737 ], [ 2.0210072994232178, 0.655472457408905, 0.009431480430066586 ], [ 1.4252147674560547, 0.49583083391189575, -0.09164254367351532 ], [ -0.014878430403769016, 0.027336090803146362, -0.03986579179763794 ], [ -0.041455041617155075, -0.05160196125507355, 0.0144121702760458 ], [ -0.15581293404102325, 0.04196877032518387, 0.010925520211458206 ], [ -0.10685420036315918, -0.11464277654886246, 0.11667437851428986 ], [ 2.0017929077148438, 0.4927946925163269, 0.023533549159765244 ], [ 1.3414921760559082, 0.3144929111003876, 0.04770389944314957 ], [ 1.5547394752502441, 0.41737863421440125, -0.021947229281067848 ], [ 1.6999863386154175, 0.47106489539146423, 0.04335467889904976 ], [ -0.17916612327098846, -0.007946429774165154, -0.05668187886476517 ], [ -0.14473849534988403, -0.05739400163292885, -0.040351349860429764 ], [ -0.19008132815361023, 0.0052025699988007545, 0.008265670388936996 ], [ -0.1217755526304245, -0.035494450479745865, -0.0079265795648098 ] ]

[ [ 43.44462966918945, 11.165910720825195, -0.18865400552749634 ], [ 11.165910720825195, 0.7287669777870178, -0.034467000514268875 ], [ -0.18865400552749634, -0.034467000514268875, -1.8349640369415283 ] ]

true

null

2.124666

0.964121

null

CO_8466280914359024753574289

8466280914359024753574289198773841400384105404161721736348388432321403581927078728028857027618612752002118800718709721215988287009479770653372336155883264

6490556118934700147273941625786411211549667749690285711918738398725755599169467273981587082105413853489711370401167715992149689938225439860129590630424513

[ [ 9.011199951171875, 2.703360080718994, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 9.011199951171875 ] ]

[ [ 2.2591049671173096, 9.035401344299316, 8.993559837341309 ], [ 2.2913620471954346, 8.991875648498535, 4.505889892578125 ], [ 2.2225069999694824, 4.548241138458252, 0.020879000425338745 ], [ 2.2519760131835938, 4.529481887817383, 4.521265029907227 ], [ 6.690658092498779, 8.972963333129883, 9.002097129821777 ], [ 6.704099178314209, 9.020759582519531, 4.490099906921387 ], [ 6.684199810028076, 4.497881889343262, 0.0034169999416917562 ], [ 6.644830226898193, 4.462759971618652, 4.522474765777588 ], [ 2.22776198387146, 2.2458949089050293, 2.2476110458374023 ], [ 2.233164072036743, 2.1806790828704834, 6.763210773468018 ], [ 2.24993896484375, 6.743390083312988, 2.269551992416382 ], [ 2.2898049354553223, 6.779439926147461, 6.755299091339111 ], [ 6.694942951202393, 2.2069530487060547, 2.2320361137390137 ], [ 6.694941997528076, 2.2209739685058594, 6.7570037841796875 ], [ 6.698578834533691, 6.718194961547852, 2.2456839084625244 ], [ 6.656485080718994, 6.795004844665527, 6.791624069213867 ], [ 0.08955699950456619, 9.014057159423828, 2.1842989921569824 ], [ 0.08399900048971176, 8.986330032348633, 6.792940139770508 ], [ 0.047784000635147095, 4.507355213165283, 2.2616488933563232 ], [ 0.11885099858045578, 4.479351043701172, 6.789041042327881 ], [ 4.467259883880615, 8.996992111206055, 2.260788917541504 ], [ 4.486682891845703, 9.037860870361328, 6.757678985595703 ], [ 4.505990982055664, 4.4747772216796875, 2.25020694732666 ], [ 4.481476783752441, 4.536980152130127, 6.7331109046936035 ], [ 0.03335399925708771, 2.31289005279541, 8.990117073059082 ], [ 0.09186699986457825, 2.296971082687378, 4.465433120727539 ], [ 0.09871000051498413, 6.790645122528076, 0.013636000454425812 ], [ 0.0967859998345375, 6.79198694229126, 4.501266002655029 ], [ 4.514266014099121, 2.2593600749969482, 0.014361999928951263 ], [ 4.492302894592285, 2.2632811069488525, 4.518497943878174 ], [ 4.5101470947265625, 6.751726150512695, 0.015039999969303608 ], [ 4.5210089683532715, 6.773542881011963, 4.49822998046875 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_6_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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_1052092012220275293647055

10520920122202752936470558103255688468454853381563336344101217604819684252101140368496344498441721742294491584153749258793470417008988886490934519728098220

2025-04-16T19:56:48

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-4.266278

[ [ 0.07404614984989166, 0.35248321294784546, -0.015187869779765606 ], [ 0.07661165297031403, 0.38096022605895996, -0.00526073994114995 ], [ 0.0017405400285497308, 0.3214908242225647, 0.01013088971376419 ], [ -0.00227562990039587, 0.29533687233924866, 0.011677799746394157 ], [ -0.0006971000111661851, 0.4295332729816437, -0.013113830238580704 ], [ -0.003457949962466955, 0.41462442278862, -0.008912489749491215 ], [ -0.07433146238327026, 0.3643364906311035, 0.01758985035121441 ], [ -0.0715269222855568, 0.38905060291290283, -0.0028791900258511305 ], [ 0.07370751351118088, -0.3616926968097687, 0.002055699937045574 ], [ 0.07998067885637283, -0.37859898805618286, -0.019063979387283325 ], [ 0.0003849499917123467, -0.43049147725105286, 0.01705056056380272 ], [ -0.006309589836746454, -0.4364173710346222, 0.005309329833835363 ], [ -0.0011918599484488368, -0.31307652592658997, -0.006084850057959557 ], [ -0.0028188100550323725, -0.3247869908809662, -0.007910219952464104 ], [ -0.07301534712314606, -0.36716428399086, 0.008820840157568455 ], [ -0.0708480030298233, -0.33558693528175354, 0.0057769399136304855 ] ]

[ [ 139.78860473632812, -0.016224000602960587, -0.003650000086054206 ], [ -0.016224000602960587, 17.008440017700195, -0.003014999907463789 ], [ -0.003650000086054206, -0.003014999907463789, 10.617683410644531 ] ]

true

null

0.436495

0.372379

null

CO_1014917432611455462315121

10149174326114554623151215050934399015610394690061773021228974406259025910571051400800233056977703321961012686495780705200611032011850929288449500333090700

9547091279167160949591726401421888878397401170609587514188338567761395888903857686982789290140501765307032400143948662524392707797363606196468265998074684

[ [ 2.2302310466766357, -5.518392086029053, 0 ], [ 2.2302310466766357, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 2.0687379837036133, -0.8904520273208618, 3.9007320404052734 ], [ 2.066955089569092, -0.8959730267524719, 9.1123046875 ], [ 3.18373703956604, 1.843837022781372, 3.9094839096069336 ], [ 3.1874709129333496, 1.838513970375061, 9.116188049316406 ], [ 0.9535980224609375, 1.888306975364685, 3.903198003768921 ], [ 0.9576590061187744, 1.8949869871139526, 9.109800338745117 ], [ 2.075037956237793, 4.6268839836120605, 3.9073710441589355 ], [ 2.0740790367126465, 4.6223978996276855, 9.11561393737793 ], [ 2.0671091079711914, 0.892769992351532, 1.3006819486618042 ], [ 2.0632688999176025, 0.877348005771637, 6.507871150970459 ], [ 0.9564999938011169, -1.8941210508346558, 1.3052639961242676 ], [ 0.9593350291252136, -1.8882299661636353, 6.508545875549316 ], [ 3.186682939529419, -1.839898943901062, 1.2975510358810425 ], [ 3.1907970905303955, -1.838634967803955, 6.50812292098999 ], [ 2.0739290714263916, -4.627845764160156, 1.3004310131072998 ], [ 2.06998610496521, -4.609889030456543, 6.515545845031738 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_1_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7012/MD_7371954212429632770517012.json

null

{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}

{"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_1015028449291406623797760

1015028449291406623797760525376406349584851188030796940354385160266625132998588379817179212726689847518902484654507591390653195038187233660210077680960773

2025-04-16T16:31:50

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-4.482521

[ [ -0.10689754039049149, 0.05580712854862213, 0.05748068913817406 ], [ -0.11652368307113647, 0.015468209981918335, -0.02775482088327408 ], [ 0.22342121601104736, -0.07127615809440613, -0.029723260551691055 ] ]

[ [ 0.675557017326355, -0.03481400012969971, 0.09596800059080124 ], [ -0.03481400012969971, -0.05385600030422211, 0.06043199822306633 ], [ 0.09596800059080124, 0.06043199822306633, -0.12453199923038483 ] ]

true

null

0.236391

0.163586

null

CO_1166862758529596039399114

11668627585295960393991143143420333613291962402839907387960100892897581147985347966980000590381835451939260952980197883676676258776562768627026073837644840

4482339127256704680695317738701396416406268625328908040904875034073296189174786124096818307374684442871555695754979122706336138214333031109442333918788378

[ [ 7.6982622146606445, -1.6056230068206787, 0 ], [ 7.6982622146606445, 1.6056230068206787, 0 ], [ 7.363377094268799, 0, 2.7607851028442383 ] ]

[ [ 7.42558479309082, 0.008353999815881252, 2.7603869438171387 ], [ 5.116828918457031, 0.030345000326633453, 0.6748989820480347 ], [ 17.697927474975586, 0.09683000296354294, 2.2374989986419678 ] ]

[ true, true, true ]

Mg3

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12 ]

3

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_1052690524999910382569497

10526905249999103825694973546375430933906278364604801763314483679929438516055737461952424797634852115093602098365442784230726330472639310082806841615053589

2025-04-16T16:01:29

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-11.421473

[ [ 0.1122199073433876, -0.007960209622979164, 0.5816273093223572 ], [ -0.38220638036727905, -0.10429023951292038, 0.14766870439052582 ], [ 0.3218797743320465, -0.06467974185943604, -0.3346254825592041 ], [ -0.01299028005450964, 0.10529851168394089, -0.06372050195932388 ], [ 0.026754779741168022, 0.06408219039440155, 0.037570539861917496 ], [ -0.1460331529378891, -0.04575861990451813, -0.07415936887264252 ], [ 0.04708319157361984, 0.02358178049325943, 0.061418868601322174 ], [ -0.018033619970083237, -0.004135049879550934, -0.3338336646556854 ], [ 0.051304008811712265, 0.03385370969772339, -0.02193984016776085 ] ]

[ [ -3.255281925201416, -0.17132799327373505, -0.4324420094490051 ], [ -0.17132799327373505, -2.1345720291137695, -0.3289569914340973 ], [ -0.4324420094490051, -0.3289569914340973, -1.103883981704712 ] ]

true

null

0.592408

0.259699

null

CO_7539132338625514110549660

7539132338625514110549660862508137769432834678268544157801981469295638327434762632047057504700806667377241289077678602865199250012273824497732936140815075

1490312671050674169855569939042120132562636227414340268818288426753249955695752653428020573824198332333713556322283965695636221029364230894113330116938883

[ [ 3.421394109725952, 0, 0 ], [ 0.03342299908399582, 5.102564811706543, 0 ], [ 0.004821000155061483, 0.06837599724531174, 14.595572471618652 ] ]

[ [ 3.4076058864593506, 0.16364599764347076, 9.81692886352539 ], [ 0.051284998655319214, 0.025257999077439308, 4.887432098388672 ], [ 1.5375210046768188, 0.20947499573230743, 2.5302319526672363 ], [ 3.3118700981140137, 2.720392942428589, 2.2592780590057373 ], [ 1.7197589874267578, 2.561229944229126, 5.137546062469482 ], [ 1.807479977607727, 2.713550090789795, 9.485804557800293 ], [ 1.7045890092849731, 0.05954600125551224, 7.319408893585205 ], [ 3.2590060234069824, 0.17751500010490417, 14.59004020690918 ], [ 3.3468968868255615, 2.650639057159424, 12.354884147644043 ] ]

[ true, true, true ]

Mg9

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

9

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_6_mp-1247180_vacancies_Vac_0_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3374/MD_6089616971156150354703374.json

null

{"materials-project-id": "mp-1247180", "temperature": 237, "hash": "6089616971156150354703374091297610754103326491330853205888218050334258594683409585856782065374382961343149494067897476393292230396423916496657802666865381", "id": "MD_6089616971156150354703374"}

{"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_1015703294796128174024789

10157032947961281740247892587711736938120244514332523102434433568772271037038163369000715831171083339235255622566455723559300568834126346867746862818416598

2025-04-16T16:43:28

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-29.981077

[ [ 0.4696767330169678, 0.15658177435398102, 0.03582480177283287 ], [ 0.6755630373954773, 0.26489102840423584, -0.0006102899787947536 ], [ 0.12035778164863586, -1.2499562501907349, 0.1644330471754074 ], [ 0.24435219168663025, -1.1396178007125854, 0.13505832850933075 ], [ -0.07518590241670609, 1.3959002494812012, -0.26598137617111206 ], [ -0.08558066189289093, 1.0697952508926392, 0.0019919900223612785 ], [ -0.5232030153274536, -0.08715934306383133, -0.20132794976234436 ], [ -0.19195833802223206, -0.0765378400683403, 0.06363098323345184 ], [ 0.6033411026000977, 0.11609204113483429, 0.09476906806230545 ], [ 0.8784748315811157, 0.19301702082157135, 0.44823744893074036 ], [ 0.27839162945747375, -1.2570894956588745, 0.1392682045698166 ], [ 0.18055838346481323, -1.509506106376648, 0.5674690008163452 ], [ -0.027523519471287727, 1.080856442451477, 0.007799440063536167 ], [ 0.2256489098072052, 1.1782491207122803, -0.14358605444431305 ], [ -0.4678391218185425, -0.2994823753833771, 0.059841811656951904 ], [ -0.1558629870414734, -0.3537577986717224, -0.05942033976316452 ], [ 0.23533225059509277, 0.28023815155029297, 0.06360497325658798 ], [ 0.25910893082618713, 0.40193212032318115, -0.12365937978029251 ], [ 0.045134518295526505, -1.0281541347503662, -0.1775510311126709 ], [ -0.12419945746660233, -0.9797367453575134, -0.1490267813205719 ], [ -0.4730985462665558, 1.1922345161437988, -0.22146035730838776 ], [ -0.40746554732322693, 1.0814088582992554, -0.1344108283519745 ], [ -0.8663579821586609, -0.1883152723312378, -0.22467267513275146 ], [ -0.8176639080047607, -0.2418796867132187, -0.08023007214069366 ] ]

[ [ 11.53911018371582, 17.77010726928711, 1.289715051651001 ], [ 17.77010726928711, 26.82941246032715, -2.485980987548828 ], [ 1.289715051651001, -2.485980987548828, 7.049063205718994 ] ]

true

null

1.622723

0.911244

null

CO_8827928879059819647380044

8827928879059819647380044120329904858640864414131693045909121061617189290993272379629630351559550029520577247671915994041632627325902854503009640660073288

5709113132153119580723499847756092928586902335068250038644613412544204020716863231339173135236579809788644474346772607383571407952076098007583064681033095

[ [ -6.422493934631348, 1.9267480373382568, 0 ], [ 3.2112460136413574, 4.598668098449707, 0 ], [ 3.2112441062927246, -2.817384958267212, -15.2844877243042 ] ]

[ [ -6.324615001678467, 2.032325029373169, -0.06691399961709976 ], [ 1.7503139972686768, -0.8557119965553284, -7.693641185760498 ], [ 1.5888450145721436, 2.6124560832977295, -0.02870599925518036 ], [ 3.224055051803589, 1.685122013092041, -7.679254055023193 ], [ 0.006099000107496977, 4.816197872161865, -0.1287660002708435 ], [ 1.6236809492111206, 3.902535915374756, -7.735912799835205 ], [ -1.6888370513916016, 2.7446279525756836, -0.09195099771022797 ], [ -0.09275999665260315, 1.7884000539779663, -7.685676097869873 ], [ 0.14377500116825104, 0.07245100289583206, -5.1536641120910645 ], [ 1.7837539911270142, -0.9028220176696777, -12.746006965637207 ], [ 1.6827709674835205, 2.556989908218384, -5.100941181182861 ], [ 3.3091959953308105, 1.6429049968719482, -12.712079048156738 ], [ 0.08384200185537338, 4.7827348709106445, -5.178964138031006 ], [ -1.5000959634780884, -0.7225390076637268, -12.81417179107666 ], [ -1.6071330308914185, 2.6931750774383545, -5.156942844390869 ], [ -0.022061999887228012, 1.819620966911316, -12.772006034851074 ], [ 0.19688600301742554, 1.9560810327529907, -2.6189470291137695 ], [ 1.8044819831848145, 1.0210180282592773, -10.18930721282959 ], [ 1.6896309852600098, 4.4770379066467285, -2.5717570781707764 ], [ 0.13115699589252472, -1.065951943397522, -10.194570541381836 ], [ -3.148667097091675, 2.0890610218048096, -2.568772077560425 ], [ -1.5199710130691528, 1.1800470352172852, -10.215490341186523 ], [ -1.6091790199279785, 4.574003219604492, -2.5815069675445557 ], [ -0.020748000591993332, 3.6995420455932617, -10.234227180480957 ] ]

[ true, true, true ]

Mg24

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

24

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_7_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6514/MD_3115753724405516284736514.json

null

{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}

{"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_1015867281931519931343162

10158672819315199313431628831600726338835132094108985038507930225429476724494963359937766773491196342237700399730127168228418681464516495438710391711111112

2025-04-16T21:52:07

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-17.18922

[ [ 1.0458027124404907, 0.838021993637085, -0.9549945592880249 ], [ 0.6076536774635315, 0.9018528461456299, -0.7766213417053223 ], [ 0.07019475102424622, 0.26241037249565125, 0.49223390221595764 ], [ -0.058394480496644974, 0.357221394777298, 0.5154942870140076 ], [ 0.027988160029053688, 1.719753384590149, -2.3649022579193115 ], [ -0.20011845231056213, 1.5177923440933228, -2.2993979454040527 ], [ -1.0202089548110962, 0.9433751702308655, -0.8784860372543335 ], [ -0.6169708967208862, 1.1000616550445557, -0.9821285605430603 ], [ 1.1294273138046265, -1.031815767288208, 0.9482755661010742 ], [ 0.9071588516235352, -0.7514994144439697, 0.91765296459198 ], [ 0.0978141501545906, -1.5422395467758179, 2.16347599029541 ], [ -0.18097727000713348, -1.778738260269165, 2.481865167617798 ], [ -0.03427816182374954, -0.3478691279888153, -0.3857651352882385 ], [ 0.039957400411367416, -0.36599889397621155, -0.6867932081222534 ], [ -0.9694780707359314, -0.8367767333984375, 0.8930693864822388 ], [ -0.8455755114555359, -0.9855514168739319, 0.9170176386833191 ] ]

[ [ 16.706043243408203, -0.7448509931564331, -0.10362300276756287 ], [ -0.7448509931564331, 11.400962829589844, -18.13291358947754 ], [ -0.10362300276756287, -18.13291358947754, 13.7584810256958 ] ]

true

null

3.05881

1.660288

null

CO_4469121140276148269913716

4469121140276148269913716986865806883020994759066357064685125258216494765942604442176456810315748497877644446232042946850213932889346239476137654734437242

11446234902539825335214519695047797595543336567656705333193273592707137804043697638320232581360687261654980155790397322379390333762721113221820726693691758

[ [ 3.1860439777374268, -5.518392086029053, -1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, 1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]

[ [ 1.7196199893951416, -0.7994959950447083, 3.7817959785461426 ], [ 1.7587820291519165, -0.8778340220451355, 9.030998229980469 ], [ 3.1262259483337402, 1.9235620498657227, 3.9473540782928467 ], [ 3.173825979232788, 1.893854022026062, 9.147104263305664 ], [ 3.204516887664795, -3.5528290271759033, 3.7008750438690186 ], [ 3.2202799320220947, -3.4705710411071777, 8.898818969726562 ], [ 4.674455165863037, -0.8152620196342468, 3.8240270614624023 ], [ 4.600210189819336, -0.8774359822273254, 9.050894737243652 ], [ 1.669424057006836, 0.8198059797286987, 1.3811180591583252 ], [ 1.6697629690170288, 0.7189429998397827, 6.60070276260376 ], [ 3.1758370399475098, 3.5057408809661865, 1.5026030540466309 ], [ 3.23197603225708, 3.5527939796447754, 6.690193176269531 ], [ 3.2128849029541016, -1.8948040008544922, 1.2555099725723267 ], [ 3.2176270484924316, -1.8733489513397217, 6.4893999099731445 ], [ 4.704165935516357, 0.8127149939537048, 1.3699250221252441 ], [ 4.617136001586914, 0.9341639876365662, 6.647385120391846 ] ]

[ true, true, true ]

Mg16

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_8_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5514/MD_1209119519999419905375514.json

null

{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}

{"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_1053707435756865779957769

10537074357568657799577694419084678879297729904015861942309785249054501546974812183837291751626337915624568596369052293303615838472649577176710900788988788

2025-04-16T20:16:40

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-41.441357

[ [ 5.000000058430487e-8, 7.999999951380232e-8, -0.11912968754768372 ], [ -9.000000034120603e-8, 5.000000058430487e-8, 0.04930761829018593 ], [ -6.999999868639861e-8, -9.000000034120603e-8, -0.11912959814071655 ], [ 1.999999987845058e-8, -2.2999999771400326e-7, 0.049307409673929214 ], [ 0, -1.0000000116860974e-7, -0.11912965774536133 ], [ 5.000000058430487e-8, -1.700000069604357e-7, 0.04930733144283295 ], [ 1.3999999737279722e-7, 1.999999987845058e-8, -0.11912964284420013 ], [ 1.700000069604357e-7, 1.700000069604357e-7, 0.04930730164051056 ], [ 9.99999993922529e-9, 2.7999999474559445e-7, -0.04930846020579338 ], [ -3.999999975690116e-8, 2.999999892949745e-8, 0.11912970244884491 ], [ 1.1000000199601345e-7, -5.99999978589949e-8, -0.04930856078863144 ], [ 9.000000034120603e-8, 9.000000034120603e-8, 0.1191297397017479 ], [ 9.000000034120603e-8, 5.000000058430487e-8, -0.049308180809020996 ], [ -5.99999978589949e-8, -9.000000034120603e-8, 0.1191297173500061 ], [ 0, 9.99999993922529e-9, -0.04930809885263443 ], [ 0, 7.999999951380232e-8, 0.11912959069013596 ], [ -1.700000069604357e-7, -3.999999975690116e-8, -0.04930809140205383 ], [ -2.0000000233721948e-7, -3.999999975690116e-8, 0.11912968754768372 ], [ -1.1000000199601345e-7, -1.199999957179898e-7, -0.04930834844708443 ], [ -1.8000000068241206e-7, -1.999999987845058e-8, 0.11912962794303894 ], [ 2.200000039920269e-7, -1.999999987845058e-8, -0.049308378249406815 ], [ 1.8999999440438842e-7, -5.99999978589949e-8, 0.11912964284420013 ], [ -5.99999978589949e-8, -3.999999975690116e-8, -0.049308400601148605 ], [ 1.199999957179898e-7, 1.999999987845058e-8, 0.1191297098994255 ], [ 9.000000034120603e-8, 2.6000000730164174e-7, -0.11912965774536133 ], [ -1.0000000116860974e-7, 3.999999975690116e-8, 0.049307409673929214 ], [ -1.199999957179898e-7, -2.0999999605919584e-7, -0.11912976950407028 ], [ -4.799999828719592e-7, 5.99999978589949e-8, 0.04930751025676727 ], [ -7.999999951380232e-8, 9.000000034120603e-8, -0.11912967264652252 ], [ 5.99999978589949e-8, -1.999999987845058e-8, 0.049307338893413544 ], [ 2.999999892949745e-8, -1.999999987845058e-8, -0.11912965029478073 ], [ 3.700000092976552e-7, 1.999999987845058e-8, 0.04930749908089638 ] ]

[ [ -6.82291316986084, -9.999999974752427e-7, 0 ], [ -9.999999974752427e-7, -6.82291316986084, 0 ], [ 0, 0, -4.816655158996582 ] ]

true

null

0.11913

0.084219

null

CO_4302129251099378446341842

4302129251099378446341842331248935139332605818922502108823294149770814553720859172947165509799793985536748393337630748856050347894893326039690773765960981

9786089893324126316475906072792789161126196183636970930775794392834108032447570655294601861004226038563750423586992309454472668201277181645338235693965784

[ [ 9.011199951171875, 0, 0 ], [ 0, 9.011199951171875, 0 ], [ 0, 0, 11.714559555053711 ] ]

[ [ 2.2527999877929688, 0, 0 ], [ 2.2527999877929688, 0, 4.5055999755859375 ], [ 2.2527999877929688, 4.5055999755859375, 0 ], [ 2.2527999877929688, 4.5055999755859375, 4.5055999755859375 ], [ 6.758399963378906, 0, 0 ], [ 6.758399963378906, 0, 4.5055999755859375 ], [ 6.758399963378906, 4.5055999755859375, 0 ], [ 6.758399963378906, 4.5055999755859375, 4.5055999755859375 ], [ 2.2527999877929688, 2.2527999877929688, 2.2527999877929688 ], [ 2.2527999877929688, 2.2527999877929688, 6.758399963378906 ], [ 2.2527999877929688, 6.758399963378906, 2.2527999877929688 ], [ 2.2527999877929688, 6.758399963378906, 6.758399963378906 ], [ 6.758399963378906, 2.2527999877929688, 2.2527999877929688 ], [ 6.758399963378906, 2.2527999877929688, 6.758399963378906 ], [ 6.758399963378906, 6.758399963378906, 2.2527999877929688 ], [ 6.758399963378906, 6.758399963378906, 6.758399963378906 ], [ 0, 0, 2.2527999877929688 ], [ 0, 0, 6.758399963378906 ], [ 0, 4.5055999755859375, 2.2527999877929688 ], [ 0, 4.5055999755859375, 6.758399963378906 ], [ 4.5055999755859375, 0, 2.2527999877929688 ], [ 4.5055999755859375, 0, 6.758399963378906 ], [ 4.5055999755859375, 4.5055999755859375, 2.2527999877929688 ], [ 4.5055999755859375, 4.5055999755859375, 6.758399963378906 ], [ 0, 2.2527999877929688, 0 ], [ 0, 2.2527999877929688, 4.5055999755859375 ], [ 0, 6.758399963378906, 0 ], [ 0, 6.758399963378906, 4.5055999755859375 ], [ 4.5055999755859375, 2.2527999877929688, 0 ], [ 4.5055999755859375, 2.2527999877929688, 4.5055999755859375 ], [ 4.5055999755859375, 6.758399963378906, 0 ], [ 4.5055999755859375, 6.758399963378906, 4.5055999755859375 ] ]

[ true, true, true ]

Mg32

Mg

A

[ "Mg" ]

[ 1 ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

32

1

0

[ 0, 0, 0 ]

[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_4_3", "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4429/MD_3439659285659338594744429.json

null

{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}

{"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"}