colabfit/23-Single-Element-DNPs_RSCDD_2023-Mg

PO_1003112607042481112739554

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2025-04-16T16:50:51

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-13.455693

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true

null

1.125073

0.688812

null

CO_8066564891816918774345288

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[ 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

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PO_1001373784821225301872062

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2025-04-17T18:48:22

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-1.481649

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

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true

null

0

null

CO_8117613353390808272103787

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[ [ 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

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PO_1001436254157241809835400

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2025-04-16T18:18:40

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

37.215332

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true

null

23.436255

12.272449

null

CO_5072348640435275004946997

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[ 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

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2025-04-16T18:08:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.100761

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true

null

3.327882

0.973151

null

CO_1208459513606258602624488

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[ 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

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2025-04-16T16:08:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.104597

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true

null

0.603582

0.277128

null

CO_4072905036241575494630735

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

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[ 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"}

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PO_4931780779805284563143436

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2025-04-16T17:04:26

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-42.343262

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[ [ 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

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

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[ 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"}

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PO_4931694442809984427520756

4931694442809984427520756673422686348072882335423373405543839377935837484634837753402599135639732941702406812820149781505832442230444543453876620063646983

2025-04-16T16:03:51

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.014623

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true

null

2.639828

1.44988

null

CO_5883632242570194246334806

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[ 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

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true

null

1.906443

0.934434

null

CO_2715318515344656701165325

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[ [ 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

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PO_4926705735654519574537456

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2025-04-16T18:29:46

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.67647

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true

null

1.806907

0.837475

null

CO_8371199973432611309072038

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[ 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"}

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PO_4918139098251114266056289

4918139098251114266056289270267540408307302007655824806030439057584276299133052256798609196585981328847445640637473570497508465749397215406772599783958515

2025-04-16T17:35:49

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-23.423866

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true

null

0.95268

0.509162

null

CO_4651854008973411577051603

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[ 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"}

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PO_4922686932361463878419057

4922686932361463878419057249058667264455096502161190040287379662096179758739747974342561344905581301671880248079717130920052132523206774444144289006819641

2025-04-16T21:21:56

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-18.452599

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true

null

6.93439

1.386786

null

CO_4000563997141178219227852

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[ 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"}

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PO_1005755012491142250734059

10057550124911422507340597962779085369565667034742292085757073078224135088058828303122401607197527414666035188176611251727427475625286864132281514091242545

2025-04-16T20:07:31

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.320772

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true

null

0.306826

0.168769

null

CO_5586737908064586221074494

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[ 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

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7291/MD_7349827818344528366337291.json

null

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PO_1004312774558237591452656

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2025-04-16T20:47:45

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.398005

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true

null

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null

CO_5817930199946278443297443

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[ 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

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PO_1004644815733048846180441

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2025-04-16T21:43:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.572395

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true

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[ 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

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PO_1004851566795814065732205

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2025-04-16T18:07:53

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-40.198414

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true

null

3.461621

1.309154

null

CO_1152595191803468306376921

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[ 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

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2025-04-16T16:41:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.605673

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true

null

0.646205

0.337587

null

CO_6463936142890362887472856

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[ [ 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

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true

null

2.496874

1.637453

null

CO_7657173600580603529160673

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[ [ 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

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true

null

2.065176

0.849023

null

CO_3440400355512492385920480

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[ 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

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true

null

9.808084

1.63557

null

CO_9060230288313863876243752

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[ 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

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true

null

0.802327

0.421694

null

CO_3920037376979220421947136

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[ [ 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

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true

null

5.05212

1.005061

null

CO_7541973740725953534711465

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[ 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

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true

null

1.222979

0.597735

null

CO_9127660096802368313505309

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[ 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

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PO_4958046686388773793113492

4958046686388773793113492181384274945493784955558777677966693160341256478048350602432546938684978933095468010449895655671179991897832933522059517342396940

2025-04-16T18:14:35

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.662682

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true

null

0.591615

0.292662

null

CO_3563311286620748832371816

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[ 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"}

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PO_4952123076078938695036293

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2025-04-16T17:11:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-42.545353

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true

null

1.291203

0.715178

null

CO_8185134755073702941142488

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[ 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

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PO_4960002008996988438518907

4960002008996988438518907813784179141508900111355672280939970019816381002164743357542123009619289231708214948347412654463928576568923774751346786480253900

2025-04-16T20:41:36

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-18.244175

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true

null

1.886464

1.023179

null

CO_1145462396208422119882079

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[ 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

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true

null

2.612206

1.393426

null

CO_1263408443915751951203732

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[ 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

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PO_4967199842941789800256602

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2025-04-16T16:23:19

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-20.26432

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true

null

1.868344

0.949221

null

CO_9232201735130741721682059

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[ 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

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PO_4972600370857566818256362

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2025-04-16T19:49:36

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-43.678352

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true

null

0.800078

0.473684

null

CO_1053320518552765937117412

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[ 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

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PO_4975146251239886973318709

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2025-04-16T18:46:02

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-15.941747

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true

null

11.05458

1.609045

null

CO_9764036840585817474599585

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[ 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

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[ [ -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

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

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[ 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"}

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PO_4940771671647525335431193

4940771671647525335431193185185981945243753560884992232243507518654070344575752777608920716197865064170087239069568282878986863215600636842231139145259473

2025-04-16T21:43:25

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-21.479336

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[ [ 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

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[ 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

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[ [ 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

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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

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PO_4945326637046939990310976

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2025-04-16T20:21:55

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-32.675957

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true

null

0.929265

0.452066

null

CO_1870679422711154109028996

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[ 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

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PO_1008499663324227040669767

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2025-04-16T18:52:40

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-35.098152

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true

null

0.870462

0.326571

null

CO_6206447051864283146857923

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[ 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

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PO_1008632853046373870367099

10086328530463738703670998515857295345010004248496825990298081213012916813416611811002791050910517675309273842141575316043611918408106551669946886318198997

2025-04-16T21:51:46

DS_mevqyitwxukc_0

1

VASP

DFT-PBE

-14.755565

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true

null

1.045103

0.662668

null

CO_3475392134638333938631338

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[ 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

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true

null

1.250476

0.636025

null

CO_3892780970936427466136639

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[ 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"}

Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Mg

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mg. ColabFit, 2023. https://doi.org/10.60732/f4d2f0b8

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

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Collection including colabfit/23-Single-Element-DNPs_RSCDD_2023-Mg

23 Single-Element DNPs -- ColabFit

Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mg. ColabFit, 2023. https://doi.org/10.60732/f4d2f0b8

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/23-Single-Element-DNPs_RSCDD_2023-Mg

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mg. ColabFit, 2023. https://doi.org/10.60732/f4d2f0b8