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PO_4694582656365348139506296
4694582656365348139506296403804063336962093417537696876520815074144486542311258155500552405792589990422635003977272764442593768814959380706964636793829572
2025-04-16T20:56:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.985399
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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_interOhB_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"}
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PO_4704160572336562903488686
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2025-04-16T21:37:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-22.804195
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Mg17
Mg
A
[ "Mg" ]
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[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4704748093708623234684602
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2025-04-16T21:37:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
[ 1 ]
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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_1065570777328009413606463
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2025-04-16T21:52:07
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_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"}
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PO_1065503967481510023914845
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2025-04-16T17:24:20
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-15.14045
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true
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null
null
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CO_1110090762621759109205238
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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_interOhB_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_1064477118873415828859868
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2025-04-16T16:31:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.426016
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true
null
null
null
null
null
1.448754
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null
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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_iter1_2_mp-153_interstitials_HCP2_crowdionB_950_2" ]
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_1023204607044960311521679
10232046070449603115216799186345126257089695020273033938086817966849911197579230326785463117387521662186212235408737577234959837034960130010063358861818076
2025-04-16T16:50:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.074486
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true
null
null
null
null
null
1.401978
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CO_3312282945716075267320585
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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_11_12" ]
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_1064927335296296676599359
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2025-04-16T18:29:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.545528
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true
null
null
null
null
null
0.366871
0.217197
null
CO_6835531362241540148450580
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[ true, true, true ]
Mg23
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 ]
23
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_vacancies_Vac_0_3" ]
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_1064330535097477399459798
10643305350974773994597986115894967877175598621610589560581593544874942822325662485274250274913912691382760309604579336298277001187132854681388337501694112
2025-04-16T17:47:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-34.606224
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true
null
null
null
null
null
1.281221
0.508397
null
CO_2028961044537540236666454
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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_11_11" ]
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_1065202825717377245682901
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2025-04-16T15:42:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-6.971706
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true
null
null
null
null
null
28.685772
3.466412
null
CO_6173896047862855907924898
6173896047862855907924898476745067002402098336799754310491844557099339095920315309884351547176804453624740833235143468980446885081613294359195387933467559
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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_crowdionB_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_1064187245871753760081539
10641872458717537600815391566388172330656099970842790587514371054707632024363584981255024646325504925093511851534311286094307391928653720704287780242033047
2025-04-16T20:12:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.772072
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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_9_8" ]
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_1064107253935244132435823
10641072539352441324358239347789521047949533435062781086786901055679454752325216216533439968999581579926955759546243112926475272396994415285277686767413254
2025-04-16T20:22:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-27.362865
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true
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null
null
3.017475
1.337722
null
CO_4013373719061596534489643
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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_9_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"}
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PO_1022284150356126531411537
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2025-04-16T21:09:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-23.55232
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true
null
null
null
null
null
0.832674
0.423017
null
CO_6565090152148948186813092
6565090152148948186813092255179237227559259536704993332806503759110300292052970722548125504947991736880081871404623937752732203373977248221443233554752637
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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_11_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_1065448430730110332156137
10654484307301103321561372757724377121335178918624279902497177826763265843748751962853815871534384348450051819670048658775483529876185032158675500221490223
2025-04-16T20:24:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-38.703129
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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_950_0_mp-1056702_elastic_B222_dist03_2_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"}
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PO_1065491629441711963096134
10654916294417119630961347915890183103626592702225929518986166117356602279780757004152251964680454263353018543694027464449114168012147942639962059350230315
2025-04-16T21:12:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.101569
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true
null
null
null
null
null
15.588907
2.147033
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CO_1258317727942346962627251
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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_interOh_14" ]
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_1023333981618468311078643
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2025-04-16T15:43:48
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.297848
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true
null
null
null
null
null
8.625647
1.566806
null
CO_8718727338638076806520503
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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_2" ]
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_1023459828541892573187111
10234598285418925731871114238509746777821117279434235996965737526710525009546845472717289671179773081941485659277022965724854631463343323588377309308409298
2025-04-16T15:44:05
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
1.092397
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3.690828
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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_3_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"}
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PO_4739763335581757271627017
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2025-04-16T20:19:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-7.829913
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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_crowdionB_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_4753723175840955530492754
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2025-04-16T20:09:39
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-9.184022
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true
null
null
null
null
null
6.93023
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CO_1160143469516688395667603
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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_8_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"}
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PO_4753903442610378964277715
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2025-04-16T21:43:16
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.910788
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null
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CO_1485893214515668019847080
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Mg17
Mg
A
[ "Mg" ]
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[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4746277854624314843171552
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2025-04-16T17:31:20
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.324419
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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_4_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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PO_4733128500163355944225001
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2025-04-17T18:37:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.766917
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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_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4748954623527969837594220
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2025-04-16T15:43:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.443943
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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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[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_11_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4748698269987001596745425
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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2025-04-16T15:44:05
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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
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data/MD/7012/MD_7371954212429632770517012.json
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
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Mg32
Mg
A
[ "Mg" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
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2025-04-16T22:03:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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
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[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interTd_0", "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interTd_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4749572799352572222425889
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2025-04-16T18:28:12
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_3_950_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4751134478685405542299253
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2025-04-16T16:28:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-34.93885
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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
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[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_11_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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2025-04-16T18:26:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.322842
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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_0_19" ]
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_4754949063020084169953333
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2025-04-16T16:54:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
6.348069
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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_8" ]
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_1023918281264752232658973
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2025-04-16T17:08:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.249426
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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_interTdB_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"}
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PO_1067729784265436317129738
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2025-04-16T18:47:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.162022
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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_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
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PO_1024299858300231024286417
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2025-04-16T16:46:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.042322
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Mg15
Mg
A
[ "Mg" ]
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15
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_1024593813333084386530859
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2025-04-16T21:43:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
23.660049
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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/7012/MD_7371954212429632770517012.json
null
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PO_1024640980154467047555884
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2025-04-16T22:03:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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null
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data/MD/7291/MD_7349827818344528366337291.json
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PO_1023801379564451529163355
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2025-04-16T18:31:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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data/MD/8121/MD_1213582242930949697188121.json
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PO_1066767801038951066395263
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2025-04-16T16:25:53
DS_mevqyitwxukc_0
1
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DFT-PBE
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Mg16
Mg
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_4768190434944210607016382
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2025-04-16T18:29:57
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_4769885757784374017667005
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2025-04-16T18:59:11
DS_mevqyitwxukc_0
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VASP
DFT-PBE
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Mg16
Mg
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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PO_4788764539729102869198240
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2025-04-16T17:50:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_crowdionB2_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_4788163280914775585678442
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2025-04-16T16:20:57
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.391302
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[ 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_950_6_mp-1247180_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5253/MD_1074842790335787505065253.json
null
{"materials-project-id": "mp-1247180", "temperature": 950, "hash": "1074842790335787505065253362861413369818575509608403990845759058035334315960707267118860650638707596269388211750924022691554565510242131928411822381897401", "id": "MD_1074842790335787505065253"}
{"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_4762417001727927438316095
476241700172792743831609521995921601300846509072686904896493464819726469259661019049998407968569158558096172943658978399634026438707184220525907151395231
2025-04-16T16:20:54
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.817114
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true
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null
null
1.995174
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CO_2039546669079730859462332
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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_9_18" ]
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"}
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PO_4762708992009572712024603
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2025-04-16T17:41:26
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.182281
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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_2_6" ]
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_4763353454533174171280673
4763353454533174171280673001670297542465310780646184718788284491785680497567305832095446147931055436712551070998165576588331866625303029620367040727858886
2025-04-16T21:12:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.619389
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CO_1226472153967746079432834
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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_6_19" ]
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_4776862708198993439417822
4776862708198993439417822587631686156372897648253434311149250562449081734142166199224763909011090975576660195014277362783273373790854769646790691545726882
2025-04-16T16:32:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-12.979879
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true
null
null
null
null
null
17.368019
2.391525
null
CO_4292656141488782966764757
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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_crowdion_17", "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_crowdion_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_4777088839636512521873930
4777088839636512521873930518469095975427171920637746015347737600987929595545070828713280947990292592333114100152045118133561303677394462523123292132416341
2025-04-16T21:28:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.99556
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true
null
null
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null
null
2.825961
1.145657
null
CO_2433011075358951711118623
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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_11_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"}
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PO_4781386692459449514668618
4781386692459449514668618289192050042732817455106038964861847103605949950447481564212621685278252517385545813636621272498620247508269633637005521738324185
2025-04-16T16:26:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.773209
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true
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_9_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"}
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PO_1069875773284736580752393
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2025-04-16T16:10:10
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-17.023264
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null
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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_crowdionB2_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_1069797203130921006476461
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2025-04-17T18:26:41
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.868927
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true
null
null
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null
null
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null
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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_3_950_9" ]
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"}
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PO_1068697230995094276496254
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2025-04-16T15:44:05
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.830399
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true
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1.873347
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Mg16
Mg
A
[ "Mg" ]
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_1068314634332687093117453
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2025-04-16T18:49:22
DS_mevqyitwxukc_0
1
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DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_4798363218766168008371353
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2025-04-16T18:44:42
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
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PO_4517140903171240204704649
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2025-04-16T20:58:52
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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PO_4517779127284725325358973
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2025-04-17T17:56:16
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg9
Mg
A
[ "Mg" ]
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9
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5253/MD_1074842790335787505065253.json
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PO_4508754478242417896224722
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2025-04-16T21:14:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-6.063852
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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/5514/MD_1209119519999419905375514.json
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PO_4510944665032528444678541
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2025-04-16T16:51:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
32.173374
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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_5_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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PO_4505029740381984573447169
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2025-04-16T20:16:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_7_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_4518114970941884741689843
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2025-04-16T20:04:32
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
Mg24
Mg
A
[ "Mg" ]
[ 1 ]
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24
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0
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_7_9" ]
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"}
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PO_4792994423426975248473939
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2025-04-16T17:54:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.976078
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_10_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"}
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PO_4797331797740387674294386
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2025-04-17T18:26:41
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.807468
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CO_5375836937844633849220548
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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_2" ]
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_1071051774763536816070769
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2025-04-16T21:38:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-17.667519
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Mg24
Mg
A
[ "Mg" ]
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[ 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
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_3_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_1070600494662673397463639
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2025-04-16T17:23:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-3.126014
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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_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_1070481111337687572575547
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2025-04-16T20:16:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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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[ "Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_1_237_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_1026198060179726168306554
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2025-04-16T17:27:48
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_1071455526763230627274837
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2025-04-16T16:55:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.6248
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CO_7646745411259701400310676
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[ 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_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"}
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PO_1070384224635695817021037
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2025-04-16T18:46:47
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.559271
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true
null
null
null
null
null
1.230018
0.555746
null
CO_2144829203195252324309426
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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_2_13" ]
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_1026088952876970542793262
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2025-04-16T18:33:21
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-29.539179
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true
null
null
null
null
null
0.922034
0.525465
null
CO_7757645006798687089106308
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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_0_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_1026319960636147173196433
10263199606361471731964338397344050112709736475890290282454652422310416451599162526657368292972123869551996355100479257006313442312795005347753582649961482
2025-04-16T18:45:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
85.578598
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33.452575
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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
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_5_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"}
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PO_5024528234498509150982827
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2025-04-16T18:24:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-1.481649
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true
null
null
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0.000002
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CO_1025034582852317464916410
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[ true, true, true ]
Mg
Mg
A
[ "Mg" ]
[ 1 ]
[ 12 ]
1
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_4_mp-110_9" ]
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_5028763297698231108140235
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2025-04-16T20:23:59
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
1.258241
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true
null
null
null
null
null
6.84168
6.030188
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CO_6301205821822980753840999
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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_5_1" ]
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_5004218462618928399703974
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2025-04-16T21:57:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.347691
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true
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CO_2308534523672228923964795
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[ 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_1" ]
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"}
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PO_5016436709547733561070248
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2025-04-16T20:10:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.291397
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_4_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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PO_5023325434241031827279398
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2025-04-16T20:41:25
DS_mevqyitwxukc_0
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DFT-PBE
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Mg24
Mg
A
[ "Mg" ]
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24
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0
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[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_4_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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PO_5020906645787253830157283
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2025-04-16T16:09:11
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
Mg24
Mg
A
[ "Mg" ]
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[ 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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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PO_5006345758767945573674216
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2025-04-16T17:57:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_10_18" ]
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"}
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PO_1027153519863025674560723
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2025-04-16T18:43:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.522018
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true
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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_8_8" ]
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_1073908970371501188545399
10739089703715011885453998834971306271078880395145628549874153133339084816579979681837750836599690929451204065738784416539368113410481018396015969491317204
2025-04-16T21:30:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.603958
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true
null
null
null
null
null
1.693969
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CO_6536722102882474094016024
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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_8_13" ]
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_1072294163634657679876060
10722941636346576798760607926261993087199032651982585649382767089472204062058406208175226329229528106565386076930948325085517270264321104901067423529323891
2025-04-16T18:54:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.10647
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true
null
null
null
null
null
2.752257
0.696783
null
CO_5164389743619713883876787
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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_interOhB_2" ]
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_1072209478452444238358070
10722094784524442383580704328917291298470071568318118332722847857801475452643925327933913823463399929305459643211871261593036069068063444116412982582280939
2025-04-16T17:39:39
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.439156
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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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[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_10_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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PO_1072318534963728877062996
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2025-04-16T16:08:33
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-30.283106
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true
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0.586993
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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_2_2" ]
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"}
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PO_5054493479445282061652388
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2025-04-16T17:31:44
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.524406
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[ true, true, true ]
Mg23
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 ]
23
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_vacancies_Vac_0_9" ]
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"}
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PO_5061844531053037804850030
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2025-04-16T15:42:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg24
Mg
A
[ "Mg" ]
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24
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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PO_5071835595807137523771713
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2025-04-16T17:05:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.505413
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_7_13" ]
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_5031930204114931910930939
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2025-04-16T15:42:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg24
Mg
A
[ "Mg" ]
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24
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_5031312106402319797520672
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2025-04-16T17:47:45
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_crowdionP_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"}
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PO_5053437269943751823311425
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-39.576275
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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_8" ]
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_5047884828771812787761788
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2025-04-16T20:49:43
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.26025
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true
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null
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null
CO_1117117473820468288859934
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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_7" ]
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"}
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PO_5043408638239423819925692
5043408638239423819925692689372751901768426553354939604661507527553847218517350328620746688606376228283585789766178897488483934058708442578712294468960669
2025-04-16T21:12:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-44.905956
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[ true, true, true ]
Mg31
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 ]
31
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_vacancies_Vac_0_19" ]
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_5031452972844484690857400
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2025-04-17T18:37:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-39.420311
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_11_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_5032579552922535342599984
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2025-04-16T15:42:34
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.789684
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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_8" ]
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_5036819216390399559647289
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2025-04-16T21:13:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.208744
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true
null
null
null
null
null
4.686609
1.400074
null
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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_14" ]
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_5052282175037068206058690
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2025-04-16T21:26:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.377831
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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_4" ]
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_5051827667180623463998590
5051827667180623463998590615538268825124381365127635262568734437317165528824816547935783290657174382222055141494339002404845412079674741713664816678529073
2025-04-16T15:42:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.337593
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true
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1.907344
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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_7_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"}
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PO_5055227618350561363863578
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2025-04-16T22:04:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.862495
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_10_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"}
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PO_5054664608091846350354030
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2025-04-16T18:04:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.318293
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null
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null
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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_crowdionB2_15" ]
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_1028611414666361527414769
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2025-04-16T19:03:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.732517
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_11_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"}
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PO_1028622352599574022313741
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2025-04-16T16:23:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-7.188093
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CO_1259916822072229302916942
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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_5_4" ]
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"}
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PO_1076321540346202717284880
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2025-04-16T18:21:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.249676
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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_16" ]
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_1075024307039672387007323
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2025-04-16T22:04:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
39.916481
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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_3_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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