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float64 | atomization_energy
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float64 | mean_force_norm
float64 | energy_above_hull
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string | structure_hash
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list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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PO_1002175386953936314364032
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| 2025-04-16T17:19:38
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -771.956807
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_4919670094258007367681815
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| 2025-04-16T16:50:24
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -770.085025
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_4929505266970952599847884
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| 2025-04-16T21:28:46
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -783.00788
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_4938034563566509647335887
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| 2025-04-16T15:23:08
|
DS_5tegg4uvaixz_0
| 1
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VASP
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DFT-PBE
| -730.85764
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[
"NatComm_NiCoCr_SRO_VASP_least__20190604_Ni2Cr_sqs108_no_spin__y_dir__sqs_fcc2_108_72_36_sqs6_0",
"NatComm_NiCoCr_SRO_VASP_least__20190604_Ni2Cr_sqs108_no_spin__y_dir__sqs_fcc2_108_72_36_sqs6_19",
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
|
PO_1005486180572387458856602
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| 2025-04-16T15:18:29
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -731.465951
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.132 -1.132 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007"]}, "hash": "5157530738802418582844190623000682321653826783455235018324106381444243356852121849699868948076868757348108356919997481466192395034667344850748611326151329", "id": "MD_5157530738802418582844190"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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data/MD/0833/MD_1323874376638663442870833.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.629 0.633 0.641 0.641 0.631 \\ \n 0.631 0.653 0.643 0.647 0.655 \\ \n 0.625 0.633 0.616 0.647 0.646 \\ \n 0.641 0.617 0.629 0.619 0.615 \\ \n 0.626 0.630 0.624 0.658 0.642 \\ \n 0.633 0.629 0.618 0.647 0.630 \\ \n 0.625 0.655 0.642 0.654 0.644 \\ \n 0.640 0.639 0.616 0.628 0.627 \\ \n 0.627 0.641 0.631 0.627 0.630 \\ \n 0.639 0.653 0.641 0.633 0.634 \\ \n 0.624 0.639 0.646 0.623 0.640 \\ \n 0.641 0.618 0.635 0.641 0.633 \\ \n 0.628 0.638 0.630 0.633 0.633 \\ \n 0.634 0.634 0.648 0.649 0.647 \\ \n 0.646 0.639 1.734 1.727 1.702 \\ \n 1.705 1.702 1.727 1.708 1.723 \\ \n 1.706 1.696 1.672 1.729 1.712 \\ \n 1.727 1.754 1.742 1.738 1.727 \\ \n 1.721 1.730 1.723 1.730 1.702 \\ \n 1.715 1.758 1.724 1.702 1.754 \\ \n 1.695 1.692 1.704 1.699 1.696 \\ \n 1.731 1.732 1.725 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "13238743766386634428708337218364607643686015248511423464913302611137606577172078833167864334992367301996640271462453110972867888973812278484063098619410280", "id": "MD_1323874376638663442870833"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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data/MD/9050/MD_8155573817433024483599050.json
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{"input": {"incar": "#Startparameter for this run:\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n -0.008 -0.056 -0.032 0.026 0.129 \\ \n 0.096 0.089 -0.048 0.051 -0.079 \\ \n -0.048 -0.041 -0.001 0.044 0.005 \\ \n 0.008 0.093 0.037 -0.035 -0.035 \\ \n -0.013 0.014 -0.004 0.004 0.094 \\ \n -0.037 0.040 0.078 0.029 -0.033 \\ \n 0.091 -0.006 0.021 0.089 -0.042 \\ \n 0.144 0.017 0.041 -0.010 0.162 \\ \n -0.107 -0.021 0.061 0.061 -0.144 \\ \n 0.027 -0.040 -0.024 -0.055 0.034 \\ \n 0.071 0.045 0.044 0.050 0.074 \\ \n 0.008 0.054 0.068 0.028 -0.038 \\ \n 0.075 -0.039 0.046 -0.024 -1.307 \\ \n 1.217 -1.761 1.799 0.050 0.678 \\ \n 0.312 -0.619 1.442 1.154 -1.247 \\ \n -1.161 1.719 -1.024 -1.042 -1.063 \\ \n 1.034 0.914 -1.686 1.605 -1.545 \\ \n 1.262 1.229 1.274 1.506 1.785 \\ \n 1.739 -1.458 -1.310 1.137 -1.444 \\ \n -1.635 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "8155573817433024483599050530276845136612882203875780550477639638904188625241550228649343303504970290853687860636564142888677874713501196783394719699544731", "id": "MD_8155573817433024483599050"}
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data/MD/2303/MD_3699989815048521570712303.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.561 1.561 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "369998981504852157071230302779637031831764624294917985985230162526687427088754286844531266219638604593124787161512068900275405642860399496974055694475850", "id": "MD_3699989815048521570712303"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0926/MD_1038879780517343181580926.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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DS_5tegg4uvaixz_0
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data/MD/8014/MD_1326901486379847898268014.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.610 1.610 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "13269014863798478982680141210086264532673674961676400499380891604759998356984847685609204099944205335932845592293219465246105318608772083152923985076089921", "id": "MD_1326901486379847898268014"}
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PO_4486131444302688038142669
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| 2025-04-16T18:26:59
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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[
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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| 2025-04-16T16:05:31
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DS_5tegg4uvaixz_0
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VASP
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true
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Co40Cr34Ni34
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Co20Cr17Ni17
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A20B17C17
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[
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_1051916583984153331204216
|
10519165839841533312042161606486905561957399828430360700572759338429657711314178253037430116715514092923160842860271284600094975852148407380472284241459998
| 2025-04-16T17:28:31
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -784.644569
|
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T17:18:18
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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data/MD/2760/MD_2379760966443370815382760.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n# ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.637 0.637 0.637 0.637 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007"]}, "hash": "2379760966443370815382760752686292151622578343159813140375473521413505126490900311052666468095473922842680774366390137142269697986587325107032216253790789", "id": "MD_2379760966443370815382760"}
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DS_5tegg4uvaixz_0
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data/MD/0920/MD_9898100463704472194520920.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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| 2025-04-16T18:52:40
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_4595680917212781738677267
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| 2025-04-16T21:43:25
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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data/MD/0133/MD_6455378439794372290460133.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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DS_5tegg4uvaixz_0
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data/MD/4880/MD_3072719327553005946124880.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.664 1.664 1.664 1.664 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "3072719327553005946124880873546470766001355894759835248880500967258006301377621574179997057013463373527695745892567269473028349432280344649468694492239225", "id": "MD_3072719327553005946124880"}
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DS_5tegg4uvaixz_0
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0133/MD_6455378439794372290460133.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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DS_5tegg4uvaixz_0
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CoCrNi
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ABC
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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Ni
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[
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[
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data/MD/8460/MD_1055985039112854077498460.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.637 0.637 0.637 0.637 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007"]}, "hash": "10559850391128540774984609694018611166826088614494653886339683338771603279513818592051645498813053353047401704444697668431348898693703380826759593289852937", "id": "MD_1055985039112854077498460"}
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PO_1020815102880464633888829
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| 2025-04-16T17:08:25
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DS_5tegg4uvaixz_0
| 1
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VASP
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DFT-PBE
| -783.493675
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data/MD/0133/MD_6455378439794372290460133.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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| 2025-04-16T16:00:34
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
| -781.20034
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_1062185481130552897742578
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| 2025-04-17T18:37:27
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
| -641.250679
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data/MD/4203/MD_1339701356604917682354203.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.636 0.632 0.656 0.659 0.638 \\ \n 0.651 0.614 0.624 0.635 0.632 \\ \n 0.634 0.624 0.633 0.636 0.625 \\ \n 0.631 0.647 0.636 0.631 0.631 \\ \n 0.640 0.646 0.638 0.644 0.604 \\ \n 0.640 0.620 0.606 0.645 0.628 \\ \n 0.635 0.633 0.639 0.617 0.638 \\ \n 0.641 0.633 0.634 0.632 0.644 \\ \n 0.618 0.634 0.637 0.641 0.613 \\ \n 0.636 0.625 0.644 0.650 0.635 \\ \n 0.615 0.663 0.645 0.630 0.646 \\ \n 0.628 0.645 0.616 0.609 0.638 \\ \n 0.605 0.628 0.631 0.634 0.621 \\ \n 0.632 0.616 0.630 0.633 0.636 \\ \n 0.642 0.629 0.623 0.639 0.646 \\ \n 0.636 1.744 1.696 1.705 1.710 \\ \n 1.693 1.760 1.752 1.725 1.726 \\ \n 1.700 1.710 1.720 1.685 1.722 \\ \n 1.698 1.737 1.713 1.778 1.751 \\ \n 1.695 1.708 1.728 1.712 1.727 \\ \n 1.761 1.764 1.696 1.705 1.720 \\ \n 1.711 1.749 1.738 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "13397013566049176823542035365057686931645292838365935456641975107576989295420424900580772779036626977672603035632673706024821806668904512355692554475189859", "id": "MD_1339701356604917682354203"}
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| 2025-04-17T18:16:17
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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data/MD/0920/MD_9898100463704472194520920.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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| 2025-04-16T18:34:37
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T21:37:22
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
| -780.138534
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T16:46:57
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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[
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data/MD/0920/MD_9898100463704472194520920.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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| 2025-04-16T17:50:49
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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data/MD/1715/MD_1150685500454923461521715.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = 4*0.0\n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "11506855004549234615217157191028232169991087276036944392739812663484822475088987869414764246478729992748418495607457168012040450050362266684503557748562370", "id": "MD_1150685500454923461521715"}
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DS_5tegg4uvaixz_0
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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DS_5tegg4uvaixz_0
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data/MD/0133/MD_6455378439794372290460133.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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| 2025-04-16T18:13:31
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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DS_5tegg4uvaixz_0
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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| 2025-04-16T20:37:32
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -780.138534
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_5017613280876234016973532
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| 2025-04-16T18:16:02
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -783.476888
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data/MD/0133/MD_6455378439794372290460133.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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PO_5046561115626273677239210
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| 2025-04-16T21:51:46
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -731.46595
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data/MD/0920/MD_9898100463704472194520920.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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PO_1075040979952354993129880
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| 2025-04-16T18:27:25
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -784.644568
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_1028006470503253049602388
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| 2025-04-16T15:09:29
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -771.956808
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_1028364424548482062865565
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| 2025-04-16T17:09:42
|
DS_5tegg4uvaixz_0
| 1
|
VASP
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DFT-PBE
| -780.138534
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_5129302887377647194323020
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| 2025-04-16T18:13:42
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -780.138534
|
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_5123732474895078708674843
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| 2025-04-16T16:05:52
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -783.465149
|
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data/MD/0133/MD_6455378439794372290460133.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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DS_5tegg4uvaixz_0
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data/MD/0133/MD_6455378439794372290460133.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.664 1.664 1.664 1.664 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "3072719327553005946124880873546470766001355894759835248880500967258006301377621574179997057013463373527695745892567269473028349432280344649468694492239225", "id": "MD_3072719327553005946124880"}
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DS_5tegg4uvaixz_0
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[
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data/MD/0133/MD_6455378439794372290460133.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0926/MD_1038879780517343181580926.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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data/MD/0926/MD_1038879780517343181580926.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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PO_1085006292216699326676030
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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Cr4
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A
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data/MD/7862/MD_4941885630260007023147862.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \\ \n# 2*4 2*-4 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007"]}, "hash": "4941885630260007023147862408246261582077869267489357708517583464394762359177841355071465683770246400835562531787515641019837614418080974755656581055245308", "id": "MD_4941885630260007023147862"}
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PO_5209868146785361525229329
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| 2025-04-16T17:45:43
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DS_5tegg4uvaixz_0
| 1
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VASP
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DFT-PBE
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[
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data/MD/2028/MD_4418143219952785914812028.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 2\n EDIFFG = -0.003 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.018 -0.025 0.004 0.061 0.113 \\ \n -0.068 0.000 -0.053 -0.013 0.024 \\ \n 0.056 -0.015 0.009 -0.080 -0.105 \\ \n -0.011 0.024 -0.064 0.040 0.026 \\ \n -0.010 0.040 -0.011 0.037 -0.060 \\ \n 0.011 0.077 -0.041 0.033 -0.086 \\ \n -0.048 -0.048 0.085 -0.086 0.042 \\ \n -0.006 0.111 0.099 0.010 0.012 \\ \n -0.049 -0.071 -0.006 0.075 0.005 \\ \n -0.078 0.047 -0.035 0.046 0.009 \\ \n 0.009 -0.107 -0.009 -0.042 0.059 \\ \n 0.031 0.043 -0.101 -0.077 -0.000 \\ \n -0.002 -0.100 -0.068 -0.043 0.017 \\ \n -0.018 -0.010 0.138 -0.005 0.084 \\ \n -0.035 0.055 -1.023 -1.515 1.748 \\ \n 1.446 -1.073 0.983 1.481 1.273 \\ \n -1.362 1.011 1.499 1.039 -0.881 \\ \n 0.825 -1.629 1.737 1.641 -1.467 \\ \n 0.915 -0.604 -1.429 1.308 -1.026 \\ \n 1.120 1.225 -1.277 1.293 -0.545 \\ \n -1.509 1.361 -1.185 -1.315 1.470 \\ \n -0.773 -1.209 -0.564 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "4418143219952785914812028240485585821850656004531765060136139057809760548095162571947558857879643554073920030183944623500085932725945868783592723451705942", "id": "MD_4418143219952785914812028"}
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| 2025-04-16T22:03:29
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DS_5tegg4uvaixz_0
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[
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data/MD/9352/MD_2264526784101103050929352.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.000 -0.051 -0.042 0.019 0.165 \\ \n 0.095 0.098 -0.100 0.015 -0.092 \\ \n -0.112 -0.053 0.006 0.047 -0.006 \\ \n -0.002 0.101 0.036 -0.035 -0.080 \\ \n -0.064 -0.024 0.007 0.001 0.116 \\ \n -0.059 0.041 0.073 0.028 -0.035 \\ \n 0.145 0.010 0.024 0.129 -0.076 \\ \n 0.163 0.021 0.076 -0.037 0.125 \\ \n -0.155 -0.038 0.056 0.067 -0.151 \\ \n 0.038 -0.038 -0.028 -0.061 0.041 \\ \n 0.090 0.083 0.044 0.025 0.059 \\ \n 0.008 0.029 0.051 0.009 -0.053 \\ \n 0.094 -0.059 0.055 -0.021 -1.626 \\ \n 1.574 -2.021 2.128 -1.187 1.433 \\ \n 1.239 -1.367 1.820 1.611 -1.671 \\ \n -1.581 2.083 -1.529 -1.419 -1.616 \\ \n 1.532 1.476 -2.037 1.915 -1.912 \\ \n 1.761 1.701 1.708 1.845 2.040 \\ \n 2.006 -1.839 -1.811 1.664 -1.742 \\ \n -1.972 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "2264526784101103050929352610374965801426708136902880192700686909625958472969332199522487575572538465183308017199223890139379554156715227548833154655808792", "id": "MD_2264526784101103050929352"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T21:40:11
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4190/MD_5157530738802418582844190.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 1.132 -1.132 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007"]}, "hash": "5157530738802418582844190623000682321653826783455235018324106381444243356852121849699868948076868757348108356919997481466192395034667344850748611326151329", "id": "MD_5157530738802418582844190"}
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PO_5285359525233424150616341
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| 2025-04-16T15:45:17
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-17T17:45:49
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T21:29:37
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T20:33:21
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DS_5tegg4uvaixz_0
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VASP
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[
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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data/MD/0868/MD_3232785367341668850200868.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.645 0.627 0.633 0.645 0.639 \\ \n 0.620 0.653 0.633 0.630 0.636 \\ \n 0.635 0.635 0.643 0.636 0.650 \\ \n 0.642 0.622 0.606 0.646 0.630 \\ \n 0.611 0.639 0.626 0.644 0.628 \\ \n 0.645 0.628 0.648 0.642 0.631 \\ \n 0.631 0.645 0.653 0.625 0.631 \\ \n 0.633 0.639 0.651 0.635 0.633 \\ \n 0.639 0.635 0.635 0.655 0.633 \\ \n 0.614 0.617 0.628 0.631 0.640 \\ \n 0.636 0.630 0.635 0.638 0.655 \\ \n 0.622 0.625 0.643 0.640 0.648 \\ \n 0.611 0.615 0.621 0.647 0.630 \\ \n 0.641 0.622 0.637 1.714 1.732 \\ \n 1.703 1.710 1.670 1.691 1.712 \\ \n 1.727 1.742 1.734 1.712 1.722 \\ \n 1.737 1.770 1.693 1.692 1.717 \\ \n 1.686 1.697 1.710 1.688 1.682 \\ \n 1.706 1.705 1.706 1.746 1.721 \\ \n 1.705 1.717 1.698 1.692 1.716 \\ \n 1.731 1.732 1.702 1.679 1.733 \\ \n 1.712 1.677 1.711 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "3232785367341668850200868531757914429808807785001046067785152813551978513813816504022785353517304667266845366254511066167654807090989570797268860013104354", "id": "MD_3232785367341668850200868"}
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PO_1038894782214529034262166
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| 2025-04-16T22:04:30
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
| -795.188973
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T21:43:16
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T17:17:43
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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| 2025-04-16T21:13:01
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T16:08:40
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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[
"NatComm_NiCoCr_SRO_VASP_least__20190215_Ni2Cr_Cij__sqs_fcc2_096_64_32_sqs3__y_cij_stress__y_dir__y_Cij_s5_0"
] | null |
data/MD/5408/MD_9264122483158245639675408.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 2\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 28\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n -0.008 -0.057 -0.031 0.027 0.128 \\ \n 0.096 0.089 -0.047 0.049 -0.080 \\ \n -0.047 -0.041 -0.001 0.043 0.006 \\ \n 0.008 0.093 0.037 -0.034 -0.035 \\ \n -0.013 0.013 -0.004 0.004 0.095 \\ \n -0.036 0.040 0.078 0.029 -0.032 \\ \n 0.091 -0.005 0.022 0.089 -0.042 \\ \n 0.144 0.016 0.041 -0.010 0.162 \\ \n -0.107 -0.021 0.061 0.061 -0.145 \\ \n 0.027 -0.040 -0.024 -0.055 0.034 \\ \n 0.071 0.045 0.045 0.050 0.075 \\ \n 0.008 0.054 0.069 0.029 -0.037 \\ \n 0.075 -0.039 0.046 -0.024 -1.303 \\ \n 1.215 -1.762 1.801 0.052 0.675 \\ \n 0.310 -0.617 1.438 1.153 -1.251 \\ \n -1.166 1.721 -1.029 -1.041 -1.062 \\ \n 1.030 0.921 -1.684 1.601 -1.547 \\ \n 1.258 1.231 1.275 1.502 1.785 \\ \n 1.736 -1.457 -1.309 1.136 -1.443 \\ \n -1.636 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9264122483158245639675408161378383700806851615196870751050505951294442978404807774428661809427162867479330003061181498407102268498528537472251798946979038", "id": "MD_9264122483158245639675408"}
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PO_1099917349861694718312422
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| 2025-04-16T16:24:37
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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data/MD/0920/MD_9898100463704472194520920.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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PO_1042404980744711233819841
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| 2025-04-16T17:02:50
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0133/MD_6455378439794372290460133.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = A # RL\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.01 # RL\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n20 # RL\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "6455378439794372290460133824854253087673997123194025475590702260204588171136187116344938022830932223018688765551215644850517927650235890585235291369556210", "id": "MD_6455378439794372290460133"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n# ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = 4*0.0\n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Co 02Aug2007"]}, "hash": "12720761651237911445866192778248287020180070082761185220188111140235440648417542215625650185714009403708821341194381955398439298302610105466477993361978012", "id": "MD_1272076165123791144586619"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T17:18:18
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0920/MD_9898100463704472194520920.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 18\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "9898100463704472194520920985494631203947239613465315669973205775930248150618138397945409772421152138677605786683340093452570954626237562081480812326312047", "id": "MD_9898100463704472194520920"}
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DS_5tegg4uvaixz_0
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VASP
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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DS_5tegg4uvaixz_0
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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A20B17C17
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T16:32:30
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DS_5tegg4uvaixz_0
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Co40Cr34Ni34
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Co20Cr17Ni17
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A20B17C17
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_1106149680987828498178451
|
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| 2025-04-16T21:37:17
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -793.888972
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Co38Cr38Ni32
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Co19Cr19Ni16
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A19B19C16
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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PO_1106410526644293253736923
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
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CO_4884028893091634497900499
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Ni4
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Ni
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A
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data/MD/8460/MD_1055985039112854077498460.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n NBANDS = 32\n\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-8 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 4\n EDIFFG = -0.0001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off \n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n# ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 4\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.637 0.637 0.637 0.637 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007"]}, "hash": "10559850391128540774984609694018611166826088614494653886339683338771603279513818592051645498813053353047401704444697668431348898693703380826759593289852937", "id": "MD_1055985039112854077498460"}
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PO_1107970122658147903070412
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| 2025-04-16T17:32:26
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DS_5tegg4uvaixz_0
| 1
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VASP
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DFT-PBE
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data/MD/4494/MD_4739030531955343108834494.json
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{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
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| 2025-04-16T17:32:57
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DS_5tegg4uvaixz_0
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VASP
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data/MD/5132/MD_5121216746345968661905132.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 1 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n ISPIN = 2\n LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = T #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n MAGMOM = \\ \n 0.619 0.648 0.639 0.646 0.606 \\ \n 0.650 0.632 0.645 0.650 0.648 \\ \n 0.627 0.613 0.619 0.637 0.634 \\ \n 0.640 0.629 0.634 0.626 0.611 \\ \n 0.648 0.640 0.639 0.626 0.650 \\ \n 0.640 0.640 0.627 0.632 0.626 \\ \n 0.621 0.613 0.634 0.638 0.621 \\ \n 0.622 0.650 0.630 0.623 0.643 \\ \n 0.621 0.627 0.616 0.621 0.624 \\ \n 0.630 0.624 0.641 0.628 0.631 \\ \n 0.633 0.620 0.640 0.654 0.607 \\ \n 0.650 0.661 0.630 0.645 0.641 \\ \n 0.631 0.639 0.646 0.658 0.647 \\ \n 0.646 0.638 0.620 0.635 0.622 \\ \n 0.640 0.632 1.748 1.750 1.736 \\ \n 1.729 1.709 1.741 1.663 1.724 \\ \n 1.725 1.736 1.715 1.701 1.712 \\ \n 1.707 1.720 1.716 1.732 1.722 \\ \n 1.738 1.708 1.719 1.716 1.712 \\ \n 1.721 1.730 1.702 1.748 1.719 \\ \n 1.697 1.712 1.723 1.711 1.713 \\ \n 1.710 1.703 1.716 \n \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "512121674634596866190513215310167691336480324531349130876282609833947649600799175435351885323815760342639194952633420627675199456571489379969511076621660", "id": "MD_5121216746345968661905132"}
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PO_1110389873549017802163205
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| 2025-04-17T17:56:16
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DS_5tegg4uvaixz_0
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VASP
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DFT-PBE
| -780.138534
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data/MD/4494/MD_4739030531955343108834494.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 16\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "4739030531955343108834494521922463983352173243882052556522325030370029255396838548700730141867542664483237341804082809371686554122063994394352909279033790", "id": "MD_4739030531955343108834494"}
|
PO_1110326089309086937406899
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| 2025-04-16T17:11:09
|
DS_5tegg4uvaixz_0
| 1
|
VASP
|
DFT-PBE
| -731.458954
|
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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| 2025-04-16T20:04:36
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DS_5tegg4uvaixz_0
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VASP
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data/MD/0926/MD_1038879780517343181580926.json
| null | null | null |
{"input": {"incar": "#Startparameter for this run:\n ADDGRID = T\n\n SYSTEM = system_name\n PREC = Accurate #high depends on ENAUG\n ISTART = 0 #job : 0-new 1-cont 2-samecut\n ICHARG = 2 #charge: 1-file 2-atom 10-const\n LASPH = T #aspherical contributions\n\n# ISPIN = 2\n# LORBIT = 10\n\n#Electronic Relaxation 1\n ENCUT = 550\n NELM = 100 #max SCF steps\n NELMIN = 4 #min SCF steps\n# NELMDL = -5 \n EDIFF = 1E-6 #stopping-criterion for ELM\n LREAL = F # RM and RH\n VOSKOWN = 1 #Vosko Wilk Nusair interpolation\n\n# GGA = PS #PBEsol\n\n#Ionic relaxation\n NSW = 50 #number of steps for IOM\n\n ISIF = 3\n EDIFFG = -0.001 # RH\n\n IBRION = 2 #ionic relax: 0-MD 1-quasi-New 2-CG\n POTIM = 0.1 #time-step for ionic-motion\n ISYM = 0 #0-off\n\n#Atomic Wigner-Seitz radii\n# RWIGS = -1.00\n\n#DOS related values:\n EMIN = -10.00 #energy-range for DOS\n EMAX = 10.00 \n NEDOS = 201\n ISMEAR = 1 #1st order Methfessel-Paxton, -5 tetrahedron \n SIGMA = 0.2 #broadening in eV\n\n#Electronic relaxation 2 (details)\n ALGO = F #algorithm\n\n#Write flags\n LWAVE = F #write WAVECAR\n LCHARG = F #write CHGCAR\n LELF = F #write electronic localiz. function (ELF)\n\n#Parallelization\n LPLANE = T # T for not very many nodes\n NCORE = 36\n LSCALU = F\n NSIM = 4\n\n# MAGMOM = \n", "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007"]}, "hash": "10388797805173431815809266254361154575894138517489532758721998464736157675113724852679212201437104944413150243511445535414323970907528747253093936757533554", "id": "MD_1038879780517343181580926"}
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