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Au50Cu50Ni50Pd50Pt50
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AuCuNiPdPt
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ABCDE
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| 5
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[
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data/MD/9492/MD_8681479008172192160479492.json
| null | null | null |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "forces", "virial": "virial"}, "hash": "8681479008172192160479492036128153571152048554015375590208551917358267961043733431147510758264500467165048731533317130522701372096097842271105618107735160", "id": "MD_8681479008172192160479492"}
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PO_1000566754725796286102139
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| 2025-04-16T18:30:57
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Mo
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| 2025-04-16T16:45:25
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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W2
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W
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PO_4906316792832244933715893
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| 2025-04-16T21:22:14
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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Mg14MoZr
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Mg14MoZr
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A14BC
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data/MD/2225/MD_5823992481922259372942225.json
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PO_4908885069457449812224636
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| 2025-04-16T21:52:07
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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CO_1306680173799558294189791
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Al3NiZr2
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Al3NiZr2
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A3B2C
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data/MD/2225/MD_5823992481922259372942225.json
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PO_4913556992587033368927592
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| 2025-04-16T21:29:37
|
DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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DS_jyklsju4h580_0
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VASP
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DS_jyklsju4h580_0
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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A52B43C13
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DS_jyklsju4h580_0
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CrPt6Ti
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CrPt6Ti
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A6BC
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PO_4952930824277898491809682
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| 2025-04-16T16:08:56
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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AlMo6Pt5Ti12
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AlMo6Pt5Ti12
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A12B6C5D
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data/MD/9492/MD_8681479008172192160479492.json
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{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "forces", "virial": "virial"}, "hash": "8681479008172192160479492036128153571152048554015375590208551917358267961043733431147510758264500467165048731533317130522701372096097842271105618107735160", "id": "MD_8681479008172192160479492"}
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PO_4960510772260542146975267
|
4960510772260542146975267706196115016061153044956074496638717712484480548581259508052032198245530571025802543928835175788904369242338785471285162472062740
| 2025-04-16T21:52:07
|
DS_jyklsju4h580_0
| 1
|
VASP
|
DFT-PBE
| -688.312056
|
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DS_jyklsju4h580_0
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data/MD/9492/MD_8681479008172192160479492.json
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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DS_jyklsju4h580_0
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VASP
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Mo22Ta32
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Mo11Ta16
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A16B11
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Mo2TiW13
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Mo2TiW13
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A13B2C
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PO_1009562920934169860500919
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| 2025-04-16T21:21:56
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Au2CuZr
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Au2CuZr
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A2BC
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PO_1009786681401160893350831
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| 2025-04-16T17:44:43
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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VASP
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PO_4438563482632162687516677
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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Au50Cu50Ni50Pd50Pt50
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AuCuNiPdPt
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ABCDE
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Ta2
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A
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| 2025-04-16T16:07:34
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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CuPdPt
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ABC
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Mo
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data/MD/9492/MD_8681479008172192160479492.json
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PO_1007746821537084353806701
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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true
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Mo8Ta4V4
|
Mo2TaV
|
A2BC
|
[
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[
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[
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data/MD/9492/MD_8681479008172192160479492.json
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PO_1007717393413013284538439
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| 2025-04-16T15:44:09
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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CuMg6Ni
|
CuMg6Ni
|
A6BC
|
[
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[
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0.75,
0.125
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29,
28
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Ta84
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DS_jyklsju4h580_0
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VASP
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Ta2
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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MgPbPd2
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MgPbPd2
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A2BC
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PO_1010684785673832730871901
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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Ta12
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Ta
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A
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PO_1011178290015023866297601
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| 2025-04-16T21:14:40
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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CO_4085438631454380544382547
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Mo2V2Zr2
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MoVZr
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ABC
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[
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data/MD/2225/MD_5823992481922259372942225.json
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PO_1011270984159021026221767
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| 2025-04-16T21:51:00
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DS_jyklsju4h580_0
| 1
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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true,
true
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Au36Cu36Ni36Pd36
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AuCuNiPd
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ABCD
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[
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[
0.25,
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/9492/MD_8681479008172192160479492.json
| null | null | null |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "forces", "virial": "virial"}, "hash": "8681479008172192160479492036128153571152048554015375590208551917358267961043733431147510758264500467165048731533317130522701372096097842271105618107735160", "id": "MD_8681479008172192160479492"}
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PO_4460855829736957654630240
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| 2025-04-16T17:50:49
|
DS_jyklsju4h580_0
| 1
|
VASP
|
DFT-PBE
| -773.066256
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DS_jyklsju4h580_0
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VASP
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AlMgPt12Ti2
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A12B2CD
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DS_jyklsju4h580_0
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Mo2
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PO_4470903310927510622772148
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DS_jyklsju4h580_0
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VASP
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DFT-PBE
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DS_jyklsju4h580_0
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[
true,
true,
true
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Ag9Al9Cu55Zr55
|
Ag9Al9Cu55Zr55
|
A55B55C9D9
|
[
"Ag",
"Al",
"Cu",
"Zr"
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[
0.0703125,
0.0703125,
0.4296875,
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| 4
| 3
|
[
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[
"unep_v1__testset_Fig-S13-Cu43Zr43Al7Ag7_stretching__index_12"
] | null |
data/MD/9492/MD_8681479008172192160479492.json
| null | null | null |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "forces", "virial": "virial"}, "hash": "8681479008172192160479492036128153571152048554015375590208551917358267961043733431147510758264500467165048731533317130522701372096097842271105618107735160", "id": "MD_8681479008172192160479492"}
|
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