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2025-04-16T18:56:45
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-1.909307
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_1_16" ]
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_1053135606397935774306459
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2025-04-16T21:12:44
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.709654
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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
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4532201181841399267920008
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2025-04-16T20:11:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.8943
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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_iter1_2_mp-153_elastic_B222_dist03_3_237_12" ]
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_4531135169291834500796263
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2025-04-16T18:55:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.572708
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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_10_0" ]
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_4530606534885441259685081
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2025-04-16T17:06:11
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-30.23246
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true
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null
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null
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null
CO_2763258904109692182696487
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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_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
{"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_4547878405336654323307727
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2025-04-16T16:04:42
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.473518
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true
null
null
null
null
null
3.792303
0.692795
null
CO_1170293794734021050059964
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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_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_4535129639291010349500639
4535129639291010349500639696161579516779855396880368013071687856926146959020189001505486084745752317383769055227903304652523052738235094456171529931132604
2025-04-16T21:51:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.843515
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Mg16
Mg
A
[ "Mg" ]
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_4542683552396616479698050
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2025-04-16T15:09:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-23.982239
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Mg16
Mg
A
[ "Mg" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
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PO_4553219742018236706467460
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2025-04-16T17:21:11
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_4556925938254402166626414
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2025-04-16T18:08:14
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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[ "Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_11_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
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2025-04-16T21:52:07
DS_mevqyitwxukc_0
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Mg32
Mg
A
[ "Mg" ]
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32
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data/MD/4429/MD_3439659285659338594744429.json
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PO_4562332046446489322901664
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2025-04-16T21:12:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-22.040932
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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
null
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2025-04-17T18:06:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_1054061892703242278863166
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2025-04-16T18:35:01
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_6_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_1016063501390117903189628
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2025-04-16T21:09:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.442974
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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_4_mp-110_vacancies_Vac_0_0" ]
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_1016026115634046917803706
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2025-04-16T18:31:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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CO_1060389460179834305144720
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
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32
1
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data/MD/4429/MD_3439659285659338594744429.json
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PO_1016483168072803011950253
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2025-04-16T19:57:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1054244171422186803310728
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2025-04-16T15:45:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
20.766634
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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 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1054437071962139703263689
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2025-04-16T21:29:37
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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true
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CO_1275276145926568426744770
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Mg2
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12 ]
2
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1016673229262312191463157
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2025-04-16T21:37:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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true
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CO_3114990291849165016754598
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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_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1054578827319731584947230
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2025-04-16T16:08:23
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
17.053665
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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_3_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
{"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"}
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PO_1054832092629844655510723
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2025-04-16T16:42:47
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
6.624001
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[ true, true, true ]
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_5_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_1055254033823603208355641
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2025-04-17T17:56:16
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.938309
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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_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_1055095798635675881554765
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2025-04-16T22:03:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-43.374802
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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_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_1054952586571815960085362
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2025-04-16T18:54:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-34.909779
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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_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4560725201960716665939434
4560725201960716665939434864598708019667583951948431801638340920949993615769915371329878835132965800643052028485924477699525178762339972030992233559118816
2025-04-17T18:48:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-14.77544
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Mg16
Mg
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_4581076371664759979636762
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2025-04-16T20:04:52
DS_mevqyitwxukc_0
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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_4564326642019009947379529
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2025-04-16T19:02:16
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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2025-04-17T17:56:16
DS_mevqyitwxukc_0
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VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_7_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_4582173358826744957349994
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2025-04-16T17:18:49
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_950_0_mp-1056702_elastic_B222_dist03_3_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_4573724290242509964842765
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2025-04-16T17:48:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
43.83773
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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/6514/MD_3115753724405516284736514.json
null
{"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"}
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PO_4597608686012446634148925
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2025-04-16T18:34:51
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.746851
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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_11_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_1057837046799047272513616
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2025-04-16T21:27:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.306078
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[ true, true, true ]
Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interTdB_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_1017285453416126367474516
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2025-04-16T17:11:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.638956
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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_4_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_1017587645663585361382923
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2025-04-16T21:09:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.845924
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true
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null
null
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[ true, true, true ]
Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interOh_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1056634667305895793206839
10566346673058957932068392204528631944361440635794089491723318247583861303709359764949877264051022660098922547997309807675559494117970452639771957682505037
2025-04-16T20:11:06
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-4.382576
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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_5_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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PO_1056799527743705215877996
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2025-04-16T20:56:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-44.027344
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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_7_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_1057643098793388360884518
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2025-04-16T18:34:55
DS_mevqyitwxukc_0
2
VASP
DFT-PBE
-22.364325
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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
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_7_16", "Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_7_14" ]
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_1057656846328698720843626
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2025-04-16T19:00:56
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-38.908741
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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_2_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_1057371483893774191609712
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2025-04-16T16:50:04
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.355072
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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_iter1_0_mp-1056702_elastic_B222_dist03_3_237_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_1057479968056021387161054
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2025-04-16T17:38:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.938036
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true
null
null
null
null
null
1.604257
0.744605
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CO_9479024182819269443672977
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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_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_1058085027174822654659194
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2025-04-16T16:08:33
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
28.75
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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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_1018119803215563394710824
10181198032155633947108245135348197051117957751649384636454598711226600866394652106346559591660542765130746092565460747307801799717559177193754853721445606
2025-04-16T22:04:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.411625
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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_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_4613862930354662025201402
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2025-04-16T18:06:12
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
20.810051
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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_1_17" ]
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_4616923161804573356351256
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2025-04-16T18:55:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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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_4_mp-110_vacancies_Vac_0_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4621136478179551136830709
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2025-04-16T15:44:32
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.916674
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Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_crowdionP_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_4600111336868157568333017
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2025-04-16T21:28:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.706295
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_6_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
{"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"}
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PO_4591165592028088136918633
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2025-04-16T18:54:58
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-41.123402
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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_0_18" ]
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_4602375615803861136949916
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2025-04-16T21:37:22
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-42.070694
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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_6_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_4606065723881482580856932
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2025-04-16T20:10:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.687159
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true
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CO_1008564116566052861325124
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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_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_4626521088564948743784795
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2025-04-16T17:58:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-16.937223
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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_dbB_10" ]
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_1059111598206522973526216
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2025-04-16T19:57:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
8.598601
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_3_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_1018921176803911918797770
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2025-04-16T21:38:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
16.415159
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null
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CO_1079884363652351829571814
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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_5_11" ]
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_1059189368615321184226451
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2025-04-16T17:07:30
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.602064
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true
null
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null
null
null
1.304052
0.387907
null
CO_1102239897781670150682391
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[ true, true, true ]
Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_crowdionB2_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_1059545391086224222999370
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2025-04-16T21:13:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-22.826811
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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_237_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
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PO_1058746715877787677982537
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2025-04-16T20:03:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg31
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
31
1
0
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[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_vacancies_Vac_0_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_1058807074185170260099821
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2025-04-16T16:28:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.382179
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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_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
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PO_1058831487450300636809947
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2025-04-16T15:43:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-2.357821
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Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
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[ "Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_3_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_1059088797358841374866868
10590887973588413748668688775521809118755097894380175828660409208334680061461558876479947205826096738419603893570192177982997398857532045203502269796912028
2025-04-16T18:29:13
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-17.534079
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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_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_1019227605825452132097037
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2025-04-16T17:59:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.994797
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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_6_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4633637576847983853147469
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2025-04-16T21:30:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.152117
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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
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[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interOhB_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_4650629127021805764792717
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2025-04-16T18:28:24
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
0
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[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_6_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_4647938619135610159399476
4647938619135610159399476322805209253089959030237091898349705588198831621799536833449444385456267990038365275327116750898713160675017698641612934922736672
2025-04-16T18:08:08
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.319479
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_6_0" ]
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_4647721757202589313989062
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2025-04-16T21:13:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-35.124409
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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_11_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
null
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PO_4642449023507486883453320
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2025-04-16T18:47:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-23.737341
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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_4643288735683863450970104
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2025-04-16T21:44:51
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
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PO_4663787488361246967909050
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2025-04-16T16:57:14
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg23
Mg
A
[ "Mg" ]
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23
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6514/MD_3115753724405516284736514.json
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PO_4656074714794698844150547
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2025-04-16T19:57:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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Mg24
Mg
A
[ "Mg" ]
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24
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[ "Mg_iter_all_Mg_iter1_1_mp-1094122_elastic_B222_dist03_6_950_3" ]
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_4656506857777363193510347
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2025-04-16T21:56:50
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.222111
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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_9_0" ]
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_1060101331379609648089394
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2025-04-16T18:27:12
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_950_1_mp-1094122_elastic_B222_dist03_2_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
{"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"}
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PO_1020258774209559912855925
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2025-04-16T21:30:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.301722
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[ true, true, true ]
Mg17
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
17
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_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_1062061446479985066975745
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2025-04-16T18:05:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.815111
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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_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
null
{"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1020521063697634403026851
10205210636976344030268517502530713559142257498235607206080178170834428930481261099785147467878022464206701827260950081805051495489189180558592577626643419
2025-04-16T20:19:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.928608
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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_19" ]
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_1061356351004390089593051
10613563510043900895930518768523471223171856982211599524702913174057868848583801638948936597060977785840795386245873755457877952628492901421463519643374740
2025-04-16T21:09:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-29.184273
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Mg24
Mg
A
[ "Mg" ]
[ 1 ]
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24
1
0
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[ "Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_0_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
null
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PO_1061209332536046839572455
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2025-04-16T17:03:14
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-33.563229
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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_237_1_mp-1094122_vacancies_Vac_0_18" ]
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_1020001387328924768025469
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2025-04-16T18:27:12
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-11.399939
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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_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3374/MD_6089616971156150354703374.json
null
{"materials-project-id": "mp-1247180", "temperature": 237, "hash": "6089616971156150354703374091297610754103326491330853205888218050334258594683409585856782065374382961343149494067897476393292230396423916496657802666865381", "id": "MD_6089616971156150354703374"}
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PO_1061584979823679394135736
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2025-04-16T18:41:35
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-30.239363
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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_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1241/MD_1133590065711275190571241.json
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2025-04-16T21:30:02
DS_mevqyitwxukc_0
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Mg
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PO_4662325341046911583411711
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2025-04-16T16:33:13
DS_mevqyitwxukc_0
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Mg17
Mg
A
[ "Mg" ]
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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_4688345919706139389495454
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2025-04-16T16:26:36
DS_mevqyitwxukc_0
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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_4691105799322852807658434
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2025-04-16T17:57:27
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/5514/MD_1209119519999419905375514.json
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PO_4676854816543502507661284
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2025-04-16T20:03:29
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-12.95707
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true
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8.182865
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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_17" ]
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_4679832816420048461426003
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2025-04-17T18:16:17
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.455418
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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_11_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_1063266149286441025847165
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2025-04-16T21:27:46
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-18.816792
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true
null
null
null
null
null
1.480981
0.797066
null
CO_1253579234108168967058915
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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_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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PO_1021900764098630493534646
10219007640986304935346463658925396009941099843105777268654855868125349393164093350928345776304454570116379795352297433673457225309490921190496848453318143
2025-04-16T18:22:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-11.401187
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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_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3374/MD_6089616971156150354703374.json
null
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PO_1062181424909550491516525
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2025-04-16T15:43:19
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
23.043783
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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_3_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_1063540149972382815086272
1063540149972382815086272609745031917425409128708864800339988976670233940996441098249285472033060572253330848908868805291363059324322489941211848225899964
2025-04-16T16:26:23
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.417286
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null
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null
null
null
2.223335
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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_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
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PO_1063497674929379022706706
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2025-04-16T21:09:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-12.307343
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true
null
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null
null
16.79937
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CO_5040631103435165106042753
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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_6", "Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interOh_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
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2025-04-16T16:43:28
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
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0
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[ "Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_0_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0114/MD_1257661630450742361640114.json
null
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PO_1020940952861184402386079
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2025-04-16T17:56:02
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-40.95097
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
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PO_1020965480951459608629295
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2025-04-16T16:41:55
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-19.899744
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true
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[ true, true, true ]
Mg16
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7012/MD_7371954212429632770517012.json
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PO_1021306407912675120280346
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2025-04-16T21:14:40
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-21.220932
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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 ]
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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_1021664659177362095472143
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2025-04-16T18:08:36
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.24369
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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 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7291/MD_7349827818344528366337291.json
null
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PO_4708850901660897907360988
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2025-04-16T17:33:31
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
11.539467
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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_1_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_4714519716786301582297115
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2025-04-16T20:52:54
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-11.179605
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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_950_6_mp-1247180_vacancies_Vac_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5253/MD_1074842790335787505065253.json
null
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PO_4712368986534251096505248
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2025-04-16T20:33:11
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.451897
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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_11_7" ]
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_4725005364606884731388000
472500536460688473138800025998877280546608480141094980593220763386066587994406565023544045268420013402070019903370197043304591215194320469432678900251734
2025-04-16T18:41:25
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-44.17947
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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_9_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4429/MD_3439659285659338594744429.json
null
{"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"}
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PO_4716719749175522119764738
4716719749175522119764738821491903257146132891822310475499247568803489200201415943265742983724522329708112838763851336712745592866968830838921789979784605
2025-04-16T17:44:01
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-10.27352
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true
null
null
null
null
null
1.534502
0.999638
null
CO_2958770569322104194919157
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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_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4805/MD_4071297610041108069984805.json
null
{"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4690841081688717476485137
4690841081688717476485137174061746583561283604424955431859942898612776350393891242707901657229985673749162139660130698961093237772843795578539287100183740
2025-04-16T15:42:26
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-20.606949
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true
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1.735421
1.124903
null
CO_1739024799264862611579666
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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_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5514/MD_1209119519999419905375514.json
null
{"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"}
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PO_4698579563219757223616052
4698579563219757223616052061936701490914235090038477655209265283661290497543200459544746475202744817930825638951478291101371080542601894353605968713071049
2025-04-16T18:05:53
DS_mevqyitwxukc_0
1
VASP
DFT-PBE
-0.096109
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true
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[ true, true, true ]
Mg32
Mg
A
[ "Mg" ]
[ 1 ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
32
1
0
[ 0, 0, 0 ]
[ "Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_3_13" ]
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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