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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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Co32Cr38Ni38
|
Co16Cr19Ni19
|
A19B19C16
|
[
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"Cr",
"Ni"
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[
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0.35185185185185186,
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[
"NatComm_NiCoCr_SRO_VASP_least__20190813_NiCoCr_sqs108_no_spin__y_dir__CoNiCr_fcc3_108_32_38_38_sqs5_1"
] | null |
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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Yin, B., and Curtin, W. NiCoCr NC2020. ColabFit, 2023. https://doi.org/10.60732/aa9d7982
Cite this dataset
Yin, B., and Curtin, W. NiCoCr NC2020. ColabFit, 2023. https://doi.org/10.60732/aa9d7982This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5tegg4uvaixz_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NiCoCr NC2020
Description
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which have been attributed to chemical short-range order (SRO). Here, we examine the yield strength and misfit volumes of NiCoCr to determine whether SRO has measurably influenced mechanical properties. Polycrystalline strengths show no systematic trend with different processing conditions. Measured misfit volumes in NiCoCr are consistent with those in random binaries. Yield strength prediction of a random NiCoCr alloy matches well with experiments. Finally, we show that standard spin-polarized density functional theory (DFT) calculations of misfit volumes are not accurate for NiCoCr. This implies that DFT may be inaccurate for other subtle structural quantities such as atom-atom bond distance so that caution is required in drawing conclusions about NiCoCr based on DFT. These findings all lead to the conclusion that, under typical processing conditions, SRO in NiCoCr is either negligible or has no systematic measurable effect on strength.
Dataset authors
Binglun Yin, William Curtin
Publication
https://doi.org/10.1038/s41467-020-16083-1
Original data link
https://doi.org/10.24435/materialscloud:s4-g3
License
CC-BY-4.0
Number of unique molecular configurations
428
Number of atoms
40624
Elements included
Co, Cr, Ni
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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