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chemical_formula_hill
string
chemical_formula_reduced
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chemical_formula_anonymous
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elements
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Mg126Zn2
Mg63Zn
A63B
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[ "Mg", "Zn" ]
[ 0.984375, 0.015625 ]
2
128
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[ true, true, true ]
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1
VASP
DFT-PBE
null
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null
[]
null
null
null
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MD_3384985695762651472219766
2024-08-16T15:02:21
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PO_2785611900449024604995365
{"outcar": {"DENC": "-2242.47946931", "E": "-0.00038", "EATOM": "6400.28100202", "EBANDS": "-121.74390501", "EENTRO": "-0.00605717", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7282", "IXMAX": "20", "IXMIN": "-21", "IYMAX": "20", "IYMIN": "-21", "IZMAX": "33", "IZMIN": "-34", "NGX": "168", "NGY": "168", "NGZ": "280", "PSCENC": "292.12675563", "TEWEN": "-4661.40125518", "TOTEN": {"value": -192.0430593, "units": "eV"}, "XCENC": "-6038.41074624"}, "hash": "4137542967595722958857838869472167023271699506066317359247782025311281908497868656062453855506895180946834237368757352412727044586569626793656006796401211", "id": "MD_4137542967595722958857838"}
MD_4137542967595722958857838
null
[ "Zn__neigh__4th_neigh_c" ]
[ "DS_b4o9n4n8b7sp_0" ]
2024-01-23T16:18:30
8064716887561470815496891163378537862669662217619964990724340613899455071505709719416385507415602126725232044326234850624219006707154172699375655614832463
CO_8064716887561470815496891
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
2
94
94
28,615
0
94
0
94
0
94
-436.320455
68,413.425102
0
2024-01-23T11:18:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
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DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg382Zn
Mg382Zn
A382B
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1
VASP
DFT-PBE
null
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{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "4", "NBLOCK": "1", "KBLOCK": "4", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "2769811690576884848212579431378647873061404828636252659945854344515576509857602236091026216647902180727860266954339744093157386241897528527200913265969581", "id": "MD_2769811690576884848212579"}
MD_2769811690576884848212579
2024-08-16T14:25:13
4073778954670078461423769649772102047348442368160842352846421106780064957453863258132224470767607324331280166516546311462503329507110707641273694678346135
PO_4073778954670078461423769
{"outcar": {"DENC": "-22243.44374380", "E": "-0.00020", "EATOM": "10548.87123681", "EBANDS": "-963.46948464", "EENTRO": "-0.02225909", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5914", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10471.95950281", "TOTEN": {"value": -542.97955629, "units": "eV"}, "XCENC": "-18611.43733046"}, "hash": "9891867112773440949930659480082874483592983420803129636901518129650551239660565407149712297654411034726123501827395500141182459334192305742781387608828123", "id": "MD_9891867112773440949930659"}
MD_9891867112773440949930659
null
[ "Zn__row2__1" ]
[ "DS_b4o9n4n8b7sp_0" ]
2024-01-23T16:18:30
7479701766010898727242402548670461057357532107720941614413685176281820005855078073737464428539892693123020313899021275945698821865785938802459287187464577
CO_7479701766010898727242402
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
2
94
94
28,615
0
94
0
94
0
94
-436.320455
68,413.425102
0
2024-01-23T11:18:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg764Zn2
Mg382Zn
A382B
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[ "Mg", "Zn" ]
[ 0.9973890339425587, 0.0026109660574412533 ]
2
766
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "24", "NKDIM": "24", "NBANDS": "1176", "NEDOS": "201", "NIONS": "766", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "4904", "IRDMAX": "14538", "NGX": "324", "NGY": "324", "NGZ": "70", "NGXF": "648", "NGYF": "648", "NGZF": "140", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "7", "NBLOCK": "1", "KBLOCK": "7", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "1552.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.21E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "11632768063159782295678260392392218904973653303941151734771775878990632107700077585135682805042960377908238142405946314735248083367934480912009825710112023", "id": "MD_1163276806315978229567826"}
MD_1163276806315978229567826
2025-03-05T11:53:21
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PO_6413754304407073461752545
{"outcar": {"DENC": "-44122.71435844", "E": "-0.00069", "EATOM": "21097.74247363", "EBANDS": "-1925.28397814", "EENTRO": "-0.03513525", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5470", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "16", "IZMIN": "-17", "NGX": "648", "NGY": "648", "NGZ": "140", "PSCENC": "1244.58894079", "TEWEN": "20578.26134700", "TOTEN": {"value": -1085.68133373, "units": "eV"}, "XCENC": "-37222.94252388"}, "hash": "11947437535069665502826649178391440381315878160251768711818826063774721548125735904843650209441738147602044215324375390190056811088667618233082741215643739", "id": "MD_1194743753506966550282664"}
MD_1194743753506966550282664
null
[ "Zn__2_atom__5-1" ]
[ "DS_b4o9n4n8b7sp_0" ]
2025-02-27T19:43:51
1017015491844963538316890292929726178132402332463162707244286970351671848936409410740380453769762626501549570770447458759245525213320857081015288257799725
CO_1017015491844963538316890
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
2
94
94
28,615
0
94
0
94
0
94
-436.320455
68,413.425102
0
2024-01-23T11:18:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg382Zn
Mg382Zn
A382B
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[ "Mg", "Zn" ]
[ 0.9973890339425587, 0.0026109660574412533 ]
2
383
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[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
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{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "8", "NBLOCK": "1", "KBLOCK": "8", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "4932436642720480989127088877733122829460552502037471498004042812543858905693374965452299968450273647825444171038603437651386241702952791882175398166114590", "id": "MD_4932436642720480989127088"}
MD_4932436642720480989127088
2024-08-16T15:19:37
5636209463438042343240414327253707597350566176201939823230824011946331397562791676106258214064655722950813237890747647471350798379630536785157162857188811
PO_5636209463438042343240414
{"outcar": {"DENC": "-22082.79928167", "E": "-0.00041", "EATOM": "10548.87123681", "EBANDS": "-963.52100809", "EENTRO": "-0.01946154", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5854", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10311.51986502", "TOTEN": {"value": -542.86598197, "units": "eV"}, "XCENC": "-18611.44055706"}, "hash": "1681213162231749152106643229493488240279928377388052057121008366864161468738373274770421778162925296960190818480315170931861674829258213957297277935022233", "id": "MD_1681213162231749152106643"}
MD_1681213162231749152106643
null
[ "Zn__row1__2" ]
[ "DS_b4o9n4n8b7sp_0" ]
2024-01-23T16:18:30
1444439397008171637093382292157804231636493147675001657994134136290033503675192168479963927348657064741651947185609706391246505233314205842942706486844633
CO_1444439397008171637093382
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
2
94
94
28,615
0
94
0
94
0
94
-436.320455
68,413.425102
0
2024-01-23T11:18:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg382Zn
Mg382Zn
A382B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "4", "NBLOCK": "1", "KBLOCK": "4", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "2769811690576884848212579431378647873061404828636252659945854344515576509857602236091026216647902180727860266954339744093157386241897528527200913265969581", "id": "MD_2769811690576884848212579"}
MD_2769811690576884848212579
2024-08-16T15:26:27
5630519136227318946377388371064391062354771667134992123812279189487036114098110235365039231245796085917068721595612956835373049016958101340594476117369499
PO_5630519136227318946377388
{"outcar": {"DENC": "-22208.55615458", "E": "-0.00096", "EATOM": "10548.87123681", "EBANDS": "-963.57958155", "EENTRO": "-0.01990801", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.6047", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10437.31737133", "TOTEN": {"value": -542.90377916, "units": "eV"}, "XCENC": "-18611.43642221"}, "hash": "12907678316138052632011227659811733208851033516657982257541522927526519790160553183151280497987190360255183522263862258181937099968596324718091049212713767", "id": "MD_1290767831613805263201122"}
MD_1290767831613805263201122
null
[ "Zn__row1__1" ]
[ "DS_b4o9n4n8b7sp_0" ]
2024-01-23T16:18:30
1384026552985213594106431755197743699838956483251528189211264355969573101946863155689093517772834899629816048318074964566040735686295732770283788606927239
CO_1384026552985213594106431
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
2
94
94
28,615
0
94
0
94
0
94
-436.320455
68,413.425102
0
2024-01-23T11:18:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg126Zn2
Mg63Zn
A63B
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[ "Mg", "Zn" ]
[ 0.984375, 0.015625 ]
2
128
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
[]
null
null
null
-192.03568
null
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2024-08-16T14:28:37
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MD_9377824488707446893156185
null
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solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
[ "Mg", "Zn" ]
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{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
10.60732/95b38454
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DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg382Zn
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[ "Mg", "Zn" ]
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solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
"This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED)
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solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
"This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED)
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solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
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null
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null
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CO_9433843519601755952030695
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
"This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED)
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solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Mg127Zn
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[ "Mg", "Zn" ]
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MD_1666215393770287917587833
null
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CO_1255523345231567883301796
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
[ "Masoud Rahbar Niazi", "W. A Curtin" ]
"This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED)
[ "Mg", "Zn" ]
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2024-01-23T11:18:59
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[ 0.9959811287786127, 0.004018871221387384 ]
CC-BY-4.0
"{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://(...TRUNCATED)
10.60732/95b38454
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DS_b4o9n4n8b7sp_0
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
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Dataset

solute strengthening of prism edge locations in Mg alloys

Description

This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Masoud Rahbar Niazi, W. A Curtin

Publication

http://doi.org/10.1016/j.euromechsol.2023.105128

Original data link

https://doi.org/10.24435/materialscloud:1e-c7

License

CC-BY-4.0

Number of unique molecular configurations

94

Number of atoms

28615

Elements included

Mg, Zn

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Niazi, M. R., and Curtin, W. A. solute strengthening of prism edge locations in Mg alloys. ColabFit, 2024. https://doi.org/10.60732/95b38454

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