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2025-04-16T16:50:51
DS_mevqyitwxukc_0
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2025-04-17T18:48:22
DS_mevqyitwxukc_0
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2025-04-16T18:18:40
DS_mevqyitwxukc_0
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2025-04-16T18:08:56
DS_mevqyitwxukc_0
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Mg17
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A
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2025-04-16T16:08:56
DS_mevqyitwxukc_0
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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_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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[ 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
null
null
null
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"}
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PO_4920896733501967704647365
492089673350196770464736514166282832687020913125936748448697936182507187625429105815402333234305461635964050429684415415944107845418190295918098788094494
2025-04-16T20:18:47
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.28755
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true
null
null
null
null
null
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CO_2715318515344656701165325
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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/7291/MD_7349827818344528366337291.json
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PO_4926705735654519574537456
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2025-04-16T18:29:46
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
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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PO_4918139098251114266056289
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2025-04-16T17:35:49
DS_mevqyitwxukc_0
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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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_4922686932361463878419057
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2025-04-16T21:21:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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
[ 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
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{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_1005755012491142250734059
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2025-04-16T20:07:31
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_4_mp-110_elastic_B222_dist03_0_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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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
null
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null
null
2.63996
1.060944
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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
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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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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0.951075
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null
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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
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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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
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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"}
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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, 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, 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"}
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PO_1006582067181132557381720
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2025-04-16T21:44:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.627745
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true
null
null
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null
2.065176
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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"}
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PO_1006522269628877669033603
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2025-04-16T15:44:18
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.916773
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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"}
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PO_1004120323984925800130525
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2025-04-16T18:28:12
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.374538
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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_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_4962014579450780447322218
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2025-04-16T15:09:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.067434
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true
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null
null
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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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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_3_237_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_4958046686388773793113492
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2025-04-16T18:14:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.662682
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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, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_6_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_4960002008996988438518907
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2025-04-16T20:41:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.244175
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Mg16
Mg
A
[ "Mg" ]
[ 1 ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4964769231793010007150379
496476923179301000715037931631092049957810562460074587628235018807700965602250573843385975797671188149160876920628697405207365073431207112083257703466356
2025-04-16T18:26:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-12.945403
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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
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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, 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_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
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PO_4972600370857566818256362
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2025-04-16T19:49:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_8_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4975146251239886973318709
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2025-04-16T18:46:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-15.941747
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true
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null
11.05458
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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"}
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PO_4932322916068167485009679
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2025-04-16T21:57:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.382847
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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
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2025-04-16T21:43:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.479336
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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_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"}
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PO_4947106234156793056943667
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2025-04-16T15:09:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
24.41073
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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_5_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
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PO_4945326637046939990310976
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2025-04-16T20:21:55
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_237_1_mp-1094122_elastic_B222_dist03_4_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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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, 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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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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PO_1008632853046373870367099
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2025-04-16T21:51:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.755565
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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_3_237_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1006844866582386251108725
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2025-04-16T19:02:23
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-29.220272
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null
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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
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[ "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
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PO_1007158720306582445031096
10071587203065824450310966881388612019736331214499443288083041256607057008549394282845837504539813794247196391413508684283179198314552736414310418257621172
2025-04-16T20:28:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.0158
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Mg32
Mg
A
[ "Mg" ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_10_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
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PO_1007296963975483644265458
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2025-04-16T21:37:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.694078
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CO_3951728964616851518033228
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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_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"}
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PO_1009203631878438824480821
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2025-04-16T17:38:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.252461
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true
null
null
null
null
null
15.138749
2.163053
null
CO_6354083773792012513483356
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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_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_1009696104051904901920036
10096961040519049019200364730445535019736713672675754530898264403132969974478143602767521377318433027019620400095951593444989429976180423546078837360041950
2025-04-17T17:35:57
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.432159
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null
0.145612
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CO_5008154945906964105140390
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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_0_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_1007343836376155329094528
10073438363761553290945289468347474001854012940135757374136229946766081971033568850421157698203705696549174822179161779881065338821436960479321508652487442
2025-04-16T21:51:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-13.51787
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Mg10
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
10
1
0
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[ "Mg_iter_all_Mg_iter0_237_6_mp-1247180_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3374/MD_6089616971156150354703374.json
null
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PO_1007618018448146125586015
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2025-04-16T18:41:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.81427
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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_8_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_4995735010334664191945066
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2025-04-16T20:53:47
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.760595
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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_6_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4998810609287761284418389
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2025-04-16T16:09:21
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.478189
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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_iter1_2_mp-153_interstitials_HCP2_crowdionB_950_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4994094369322475658710604
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2025-04-16T15:45:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-10.795271
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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
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[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_3_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4983013718578635477918772
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2025-04-16T15:09:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.458947
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null
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null
CO_3468660771987031916296997
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[ true, true, true ]
Mg3
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12 ]
3
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4973754449289570300444313
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2025-04-16T21:13:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-44.187111
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_7_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
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2025-04-16T21:29:37
DS_mevqyitwxukc_0
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Mg16
Mg
A
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16
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PO_1009701695120752041293163
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2025-04-16T18:08:36
DS_mevqyitwxukc_0
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Mg16
Mg
A
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2025-04-16T16:26:57
DS_mevqyitwxukc_0
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Mg16
Mg
A
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2025-04-16T16:08:59
DS_mevqyitwxukc_0
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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_10_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_1011689765288027356654280
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2025-04-16T15:45:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-29.748243
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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_2_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
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PO_1012231266982893820639826
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2025-04-16T18:09:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
7.53343
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CO_6829556545983865903317347
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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_5_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
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PO_1012281561191669176998080
10122815611916691769980803355974135209509627051329108981892041225725330099887040741537737200159942645932314913292715288680890679872958939210479718287812843
2025-04-16T16:50:04
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.42589
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[ true, true, true ]
Mg3
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12 ]
3
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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2025-04-16T21:22:14
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
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PO_1011097203914694932631793
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2025-04-16T19:02:27
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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_1011183301063778339379306
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2025-04-16T17:29:43
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
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
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_1012396774712930417332671
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.296246
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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_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_1012481734426032158517236
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2025-04-17T18:48:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.975201
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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_11_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_1012786885819512155376880
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2025-04-16T18:06:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.053337
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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_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_4445590877599686433213199
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2025-04-16T17:09:42
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
9.551642
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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_4450337427718171808087553
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2025-04-16T17:14:08
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
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[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_10_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4451530301089308984512884
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2025-04-16T17:55:48
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/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
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PO_4449924077645721618221201
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2025-04-16T19:03:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.275925
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CO_4168534356619665395779461
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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_2_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4460969768773138774228411
4460969768773138774228411762067752004652475683630134673941367839714900281935571853987657498676377169620560544242049203409492342212568131661398205637954894
2025-04-16T19:56:42
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.523104
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true
null
null
null
null
null
0.601482
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CO_4176298848202844081792713
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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_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4462411874537363708705842
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2025-04-16T20:10:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-30.300652
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true
null
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null
null
null
0.5795
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null
CO_8753948918423411846414581
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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_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4468905964155905349705267
4468905964155905349705267826705465838029687712547271770847758047449584334976068483256072052988854910391766252380838536712665905115123847288457401921063441
2025-04-16T20:15:15
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
38.480125
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true
null
null
null
null
null
15.7978
15.246547
null
CO_4884913576118402004237486
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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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2025-04-16T16:05:15
DS_mevqyitwxukc_0
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Mg32
Mg
A
[ "Mg" ]
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32
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PO_4472398213250839595303767
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2025-04-16T16:07:34
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.934473
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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
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null
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data/MD/7012/MD_7371954212429632770517012.json
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PO_1013964579536564743881912
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2025-04-16T21:04:14
DS_mevqyitwxukc_0
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VASP
DFT-PBE
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Mg
Mg
A
[ "Mg" ]
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1
1
0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
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PO_1014012544004010700348344
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2025-04-16T18:55:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_1014355864450420741639168
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2025-04-16T21:29:37
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
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PO_1014401238498953111664542
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2025-04-16T17:50:49
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_1050480234180147741278363
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2025-04-16T20:14:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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16
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
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PO_1051931534367983078156420
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2025-04-16T17:23:23
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.454618
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Mg16
Mg
A
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16
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PO_1051545442553964511848945
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2025-04-16T18:14:48
DS_mevqyitwxukc_0
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Mg16
Mg
A
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16
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PO_1051519410333673634830366
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2025-04-16T21:26:02
DS_mevqyitwxukc_0
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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_1014670377974713948001555
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2025-04-16T17:56:28
DS_mevqyitwxukc_0
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VASP
DFT-PBE
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Mg
Mg
A
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PO_1013352219787527375426564
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2025-04-16T17:06:25
DS_mevqyitwxukc_0
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Mg15
Mg
A
[ "Mg" ]
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15
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
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PO_1013459460492377059564959
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2025-04-16T21:51:00
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.746172
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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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_1013516754917118942695722
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2025-04-16T21:51:00
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.446188
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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_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_1013714497863872281467404
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2025-04-16T18:54:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.441357
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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
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[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_4_3", "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_1014790662383484433752612
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2025-04-16T17:26:14
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.731707
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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_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_1050804093131251697921229
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2025-04-16T21:57:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-38.459904
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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_0_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_1051010716099845212870242
10510107160998452128702422619075144716312724427385630209736647221980453697138810534106871546677542992967794293079403541566699426427949985562164238566429428
2025-04-16T19:03:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.668894
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true
null
null
null
null
null
2.832229
1.322636
null
CO_1039339436890210841031293
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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_db_1", "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_db_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4491634047862845681659567
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2025-04-16T16:45:20
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-23.675558
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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_950_2_mp-153_elastic_B222_dist03_11_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4492981199138103960269348
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2025-04-17T18:37:27
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_950_0_mp-1056702_elastic_B222_dist03_7_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4496063487632099171542301
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2025-04-16T16:25:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-30.074621
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
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[ "Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_1_950_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4529619114341419498385856
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2025-04-16T20:59:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.845493
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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/7012/MD_7371954212429632770517012.json
null
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PO_4528507644454373391998624
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2025-04-17T18:48:22
DS_mevqyitwxukc_0
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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_950_4_mp-110_elastic_B222_dist03_6_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
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PO_4527503818001833295619795
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2025-04-16T20:34:49
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg24
Mg
A
[ "Mg" ]
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24
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_1015470962723508052767869
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2025-04-16T18:47:34
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
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbB_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_1015304162311953215916829
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2025-04-16T17:33:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
32.203426
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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/7291/MD_7349827818344528366337291.json
null
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PO_1050677696569602607392160
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2025-04-17T18:26:41
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.813141
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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null
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data/MD/4429/MD_3439659285659338594744429.json
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PO_1052092012220275293647055
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2025-04-16T19:56:48
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.266278
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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_1_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
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PO_1015028449291406623797760
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2025-04-16T16:31:50
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
Mg3
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12 ]
3
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1052690524999910382569497
10526905249999103825694973546375430933906278364604801763314483679929438516055737461952424797634852115093602098365442784230726330472639310082806841615053589
2025-04-16T16:01:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-11.421473
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[ true, true, true ]
Mg9
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
9
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_6_mp-1247180_vacancies_Vac_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3374/MD_6089616971156150354703374.json
null
{"materials-project-id": "mp-1247180", "temperature": 237, "hash": "6089616971156150354703374091297610754103326491330853205888218050334258594683409585856782065374382961343149494067897476393292230396423916496657802666865381", "id": "MD_6089616971156150354703374"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1015703294796128174024789
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2025-04-16T16:43:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-29.981077
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true
null
null
null
null
null
1.622723
0.911244
null
CO_8827928879059819647380044
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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_7_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_1015867281931519931343162
10158672819315199313431628831600726338835132094108985038507930225429476724494963359937766773491196342237700399730127168228418681464516495438710391711111112
2025-04-16T21:52:07
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-17.18922
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true
null
null
null
null
null
3.05881
1.660288
null
CO_4469121140276148269913716
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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_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1053707435756865779957769
10537074357568657799577694419084678879297729904015861942309785249054501546974812183837291751626337915624568596369052293303615838472649577176710900788988788
2025-04-16T20:16:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.441357
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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_4_3", "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}