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PO_1001239040447395526092935
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2025-04-16T16:09:21
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-102.106956
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Al64
Al
A
[ "Al" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
{"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_1002496656593552656917515
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2025-04-16T18:46:47
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-124.595535
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[ true, true, true ]
Al64
Al
A
[ "Al" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
{"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_1003256649333689311822157
10032566493336893118221577106422424057988589830684961607578750161237233395368189781238675714730530535532495274112448507437828051110962858135361262205709520
2025-04-16T21:51:46
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-202.705368
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true
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[ true, true, true ]
Al64
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
{"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_1000655646523296039238224
1000655646523296039238224819435815588512170896347840038987074059058112770110546847268743982392850402852325204118593579834120376923801969545815389729497412
2025-04-16T21:13:01
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-117.35363
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Al64
Al
A
[ "Al" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
{"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"}
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2025-04-16T21:14:40
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-162.121964
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Al64
Al
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
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PO_4938508777466384541183511
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2025-04-16T20:44:25
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al16
Al
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4927378517574924631105320
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2025-04-16T19:49:39
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al16
Al
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5909/MD_1092689733835166895275909.json
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PO_4906937587231235126349297
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2025-04-16T18:52:56
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-216.562607
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[ true, true, true ]
Al64
Al
A
[ "Al" ]
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64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_6_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
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PO_4906698989519265257397696
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2025-04-16T21:13:40
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-88.344612
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Al32
Al
A
[ "Al" ]
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32
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T960_0_mp-134_elastic_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8460/MD_9300119296539735821808460.json
null
{"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"}
{"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_4912906005609753450505921
4912906005609753450505921958059389818050783242654288199018560135536519148459079710310397693468109299673729976583873547352003655628818790400070829509706632
2025-04-16T18:43:09
DS_8y775we7um7w_0
1
VASP
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Al32
Al
A
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
null
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PO_4935873625960674026659452
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2025-04-16T20:41:25
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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64
1
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[ "Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
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2025-04-16T18:55:55
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al32
Al
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
null
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2025-04-16T21:44:51
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al32
Al
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
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PO_1004026769587065165926239
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2025-04-16T15:18:28
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-64.962204
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A
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32
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[ "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_10", "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
null
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PO_1005119903514109542017242
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2025-04-16T17:35:02
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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[ "Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_4_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
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PO_1005316693416879892278664
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2025-04-16T22:04:30
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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2025-04-16T18:52:13
DS_8y775we7um7w_0
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Al64
Al
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64
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
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PO_1006203235816540113691160
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2025-04-16T20:56:38
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al16
Al
A
[ "Al" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
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null
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PO_1006559307778286031917628
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2025-04-16T21:29:37
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al32
Al
A
[ "Al" ]
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32
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[ "Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
null
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PO_4947332662847435746372932
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2025-04-16T18:32:22
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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Al33
Al
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data/MD/8460/MD_9300119296539735821808460.json
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2025-04-16T17:56:02
DS_8y775we7um7w_0
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Al16
Al
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2025-04-16T17:14:02
DS_8y775we7um7w_0
1
VASP
DFT-PBE
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[ true, true, true ]
Al64
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
64
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_4_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7324/MD_8342077683094605614607324.json
null
{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}
{"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_4970107968541886305614109
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2025-04-16T22:03:29
DS_8y775we7um7w_0
1
VASP
DFT-PBE
-111.016747
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true
null
null
null
null
null
0.741406
0.52953
null
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[ true, true, true ]
Al32
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
32
1
0
[ 0, 0, 0 ]
[ "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_4", "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8320/MD_8167787933279587874418320.json
null
{"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"}
{"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"}
End of preview. Expand in Data Studio

Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Al. ColabFit, 2023. https://doi.org/10.60732/ef6f5966

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_8y775we7um7w_0

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Dataset Name

23-Single-Element-DNPs RSCDD 2023-Al

Description

Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0-only

Number of unique molecular configurations

2537

Number of atoms

86924

Elements included

Al

Properties included

energy, atomic forces, cauchy stress


Usage

  • ds.parquet : Aggregated dataset information.
  • co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
  • cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
  • cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

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

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