Datasets:
colabfit
/
23-Single-Element-DNPs_RSCDD_2023-Mg

Dataset card Data Studio Files
xet
Community
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last_modified
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2025-04-16T16:10:44
DS_mevqyitwxukc_0
1
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2025-04-16T17:55:48
DS_mevqyitwxukc_0
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Mg16
Mg
A
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2025-04-16T21:28:46
DS_mevqyitwxukc_0
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Mg
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2025-04-16T21:14:40
DS_mevqyitwxukc_0
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Mg16
Mg
A
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4294731304878271889299055
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2025-04-16T21:13:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
6.83584
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Mg16
Mg
A
[ "Mg" ]
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[ 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_1_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4296564052556658834495976
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2025-04-16T16:50:24
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.573235
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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/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4292056949363264268969997
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2025-04-17T18:48:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.077927
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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_4_mp-110_elastic_B222_dist03_2_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
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PO_4301689486390183829635226
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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_2_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4295523851970774328456496
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2025-04-16T17:41:23
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.001713
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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_950_0_mp-1056702_elastic_B222_dist03_9_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4304927672082128659502837
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2025-04-16T21:38:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.254768
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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_6_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_4275180478546994076456390
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2025-04-17T18:37:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-6.621083
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Mg16
Mg
A
[ "Mg" ]
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16
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data/MD/7012/MD_7371954212429632770517012.json
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PO_4270996544885954708677374
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2025-04-16T21:28:46
DS_mevqyitwxukc_0
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Mg16
Mg
A
[ "Mg" ]
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[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4274238389166087950297227
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2025-04-16T21:31:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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
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0
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_10_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_4289019380357646635616915
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2025-04-16T18:49:16
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_dbP_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_4289297329882469672661754
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2025-04-16T15:42:34
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg10
Mg
A
[ "Mg" ]
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10
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5253/MD_1074842790335787505065253.json
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PO_4291883113654564325517914
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2025-04-16T18:05:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg23
Mg
A
[ "Mg" ]
[ 1 ]
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23
1
0
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[ "Mg_iter_all_Mg_iter0_237_1_mp-1094122_vacancies_Vac_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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PO_4330033798988366898379692
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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PO_4306667526560220638621197
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2025-04-16T16:56:18
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_950_2_mp-153_elastic_B222_dist03_4_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"}
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PO_4316403444801889278134524
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2025-04-16T18:55:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.886753
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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_10_7" ]
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_4310164867054306908870109
4310164867054306908870109167307098821883808089578110870023713489556970340381752457784572566904071583164326231320802508524835987904957810140473672320566995
2025-04-16T19:57:32
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.547922
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true
null
null
null
null
null
0.836073
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null
CO_8952395297299788436015350
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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_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4321320411245987500017386
4321320411245987500017386875095089003953344840546436423049775111194432530704098890618658148656340256424372128107780324474752251166747893324134205111958122
2025-04-16T21:37:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.627867
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true
null
null
null
null
null
1.932856
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CO_4867374397529889540711956
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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_6_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4328319773936782736628732
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2025-04-16T18:22:48
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.285355
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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_9_15" ]
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_4327723075619963066451921
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2025-04-16T18:35:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.954298
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true
null
null
null
null
null
3.06898
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CO_6995452385917485795121126
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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_dbPP_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_4336615857384968153183963
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2025-04-16T18:34:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.948805
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true
null
null
null
null
null
1.324669
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null
CO_4134839615180365876921986
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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_7" ]
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_4335712895134994360068916
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2025-04-16T16:50:09
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.166599
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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
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_vacancies_Vac_0_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
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PO_4351876813078720505384373
4351876813078720505384373391241185359156677805894056410379955171157269440706591533263832038485287650207018056505219810363272786876848917858415594639338676
2025-04-16T18:22:38
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
8.863236
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true
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CO_1093566039812852736011969
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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_3_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"}
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PO_4354338547384068320694531
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2025-04-16T20:47:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-8.876483
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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_1_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_4354171328410169079888748
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2025-04-16T21:14:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.284912
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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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data/MD/4805/MD_4071297610041108069984805.json
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PO_4359055802174355018802321
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2025-04-16T21:51:00
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.551142
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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_237_4_mp-110_elastic_B222_dist03_10_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_4358255611585079966208621
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2025-04-16T15:14:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-22.643785
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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_7_6" ]
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_4367864403193174147331079
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2025-04-16T21:37:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.038183
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CO_6173820943719766874934146
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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_4_237_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_4372420358249606236530254
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2025-04-16T16:57:14
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.437412
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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_950_1_mp-1094122_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_4384594661660830255019594
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2025-04-16T16:07:32
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.951439
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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/7012/MD_7371954212429632770517012.json
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PO_4387422687510199823545897
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2025-04-16T21:52:07
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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_4392162581208360050387594
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2025-04-16T17:49:49
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/7012/MD_7371954212429632770517012.json
null
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PO_4406569096091946239938375
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2025-04-16T17:17:08
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_950_4_mp-110_elastic_B222_dist03_11_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_4417385334322772154669843
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2025-04-16T21:12:44
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.960739
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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_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"}
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PO_4424573174173230963691710
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2025-04-16T17:14:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.444143
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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_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_4421284196379463536495446
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2025-04-16T16:29:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-31.17347
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Mg24
Mg
A
[ "Mg" ]
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24
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_7_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_4421013214024317700526937
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2025-04-16T15:44:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.407717
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Mg3
Mg
A
[ "Mg" ]
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3
1
0
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
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PO_4429960619992907673300258
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2025-04-16T21:44:51
DS_mevqyitwxukc_0
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VASP
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_10_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_4409842221834888710308630
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2025-04-16T20:04:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
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32
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[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_3_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_4410692685269451471086288
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2025-04-16T20:22:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
30.539967
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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_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
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PO_4833245224454093704861883
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2025-04-16T21:29:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.87825
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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_17" ]
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_4834584020343827646860663
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2025-04-16T18:43:26
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.542032
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true
null
null
null
null
null
2.404814
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CO_1544992354229578673838938
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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_interTd_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_4836716699082904651337463
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2025-04-16T15:18:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.900631
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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_10_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_4839736879110198831953502
4839736879110198831953502231667043524110441022726115170293888721816290739966307051925292762299237845082866526542328006422654252177473155912625254345610130
2025-04-16T20:09:21
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.766829
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true
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null
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null
7.170276
1.429771
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_dbB_4" ]
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_4838385508214137612932726
4838385508214137612932726522348461058939460424695322419651490539708980086598036587978967676303996417568730905827516293127733023148862631337455168498475419
2025-04-16T15:14:03
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.719118
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null
null
null
0.431971
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null
CO_4526853187947050466485614
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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_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_4840140273321198822852797
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2025-04-16T18:49:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.766573
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true
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null
null
3.833485
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CO_8624648358971692225182778
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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_237_2_mp-153_interstitials_HCP2_dbP_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_4818120096990053089963793
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2025-04-16T16:10:07
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-6.81283
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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_3_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4820570344703329408647029
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2025-04-16T18:29:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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null
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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_7_17" ]
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_4823259286406484481315885
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2025-04-16T16:05:18
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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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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PO_4824114299620121100128709
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2025-04-16T17:50:00
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg3
Mg
A
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3
1
0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
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2025-04-16T17:12:24
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
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32
1
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PO_4809813510477950858720486
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2025-04-16T15:42:59
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg
Mg
A
[ "Mg" ]
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[ 12 ]
1
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_4809712646197767037078223
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2025-04-16T20:22:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg16
Mg
A
[ "Mg" ]
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[ 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
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PO_4813918937520627352241216
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2025-04-16T21:13:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.940954
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true
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null
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null
2.616706
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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_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4812026928445635789654887
4812026928445635789654887201049755235699372086830964374797696120489354938551833250454244817063288254985442331039939220111095249964568904946895654966089710
2025-04-17T18:37:27
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.770916
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true
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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_iter0_237_2_mp-153_elastic_B222_dist03_0_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"}
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PO_4812555849963032401919807
481255584996303240191980772339678849912315385056317821660387198049229889482578523668824320417510205516672812532100619729675329233809031763982673059161138
2025-04-16T20:25:42
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-11.951513
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true
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null
null
null
null
3.715687
1.29356
null
CO_1093473227383261021350387
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_1_950_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4811045316152880705280116
4811045316152880705280116789785541142783752882414348296189560656577973039047850841918726141822019507896510051678441442325560992387524275626007345125798548
2025-04-16T21:37:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.043226
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true
null
null
null
null
null
1.402099
0.922896
null
CO_1649828898440259622045843
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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_950_2_mp-153_vacancies_Vac_0_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4819292873086944889746983
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2025-04-16T21:23:51
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_4847224132174886231303931
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2025-04-16T20:17:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg2
Mg
A
[ "Mg" ]
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[ 12, 12 ]
2
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_2_mp-153_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4848687810944976066263325
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2025-04-16T15:45:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.116289
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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_4843401198342526558710674
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2025-04-16T20:43:06
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_4842848825299258758757955
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2025-04-16T21:51:46
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
null
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PO_4852486782746988556131838
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2025-04-16T16:07:26
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-1.481649
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CO_5965604873900444399070424
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[ true, true, true ]
Mg
Mg
A
[ "Mg" ]
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1
1
0
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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_4860098965663771487807336
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2025-04-16T17:54:22
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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
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PO_4864685058345796620630642
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2025-04-16T22:03:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg3
Mg
A
[ "Mg" ]
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[ 12, 12, 12 ]
3
1
0
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_2" ]
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_4864337744499040276584532
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2025-04-16T21:51:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.427969
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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_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_4873684526210284329029283
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2025-04-16T21:13:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.779249
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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_dbP_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_4868084815267646112061226
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2025-04-16T17:18:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.446806
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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_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_4868517161890463499080348
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2025-04-16T17:18:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.013134
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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_9_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4883480550359100021341488
4883480550359100021341488706757262542922346250953746616010824094518685228258594048550928288648277230987055431520409012648941219325612349459913952514952672
2025-04-16T20:33:11
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.894806
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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_dbP_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"}
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PO_4879727789225774630449488
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2025-04-16T16:54:34
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.896927
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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_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_4885299454282954477473838
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2025-04-16T17:55:33
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
12.999536
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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_5_15" ]
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_4886826355793119774336412
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2025-04-16T16:00:45
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.861998
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true
null
null
null
null
null
2.505851
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CO_8378809618896655768393047
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_10_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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2025-04-16T18:52:13
DS_mevqyitwxukc_0
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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/1241/MD_1133590065711275190571241.json
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PO_4889217423008224802230334
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2025-04-16T18:47:53
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/5514/MD_1209119519999419905375514.json
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2025-04-16T15:41:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg17
Mg
A
[ "Mg" ]
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17
1
0
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[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_crowdionB_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_4892331612027351897395684
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2025-04-16T20:33:11
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
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[ "Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_4_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_4891878960887835066377094
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2025-04-16T21:28:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.323355
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CO_3223052598482635621258599
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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_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4898056917067643961384288
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2025-04-16T18:22:24
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.396957
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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_5" ]
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_4911358915028662443504577
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2025-04-16T21:27:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.97356
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true
null
null
null
null
null
1.694066
0.675721
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CO_8609355676523001783868957
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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_6_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
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PO_4911841045204722508032729
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2025-04-16T16:23:41
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_iter0_237_4_mp-110_elastic_B222_dist03_3_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
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PO_4910300143021456894938384
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2025-04-16T20:15:53
DS_mevqyitwxukc_0
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DFT-PBE
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Mg17
Mg
A
[ "Mg" ]
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17
1
0
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data/MD/7012/MD_7371954212429632770517012.json
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PO_4901247606038449820452993
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2025-04-16T20:32:45
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
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[ 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
null
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