colabfit/23-Single-Element-DNPs_all_trajectories

Cu33

Cu

A

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DFT-PBE

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MD_6620940319036591255298657

2025-04-16T22:56:45

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null

[ "interstitials_FCC2", "temperature:1400", "materials_project_id:mp-30" ]

[ "Training_Data__Cu__iter0_part2__T1400__0_mp-30__interstitials_FCC2__db111__vasprun.xml__index_127" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:27:00

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CO_1000363605920783233822784

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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Quantum ESPRESSO

DFT-PBE

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MD_6620940319036591255298657

2025-04-17T01:37:17

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null

[ "elastic", "materials_project_id:mp-8", "temperature:875" ]

[ "Training_Data__Re__iter1__0_mp-8__elastic__B222_dist03_11__875__9__vasprun.xml__index_6" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:35:45

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CO_1000413535142210826146800

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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2024-10-02T11:39:49

[ [ 1, 1, 1 ] ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Cu2

Cu

A

[ 29, 29 ]

[ "Cu" ]

[ 1 ]

1

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1

Quantum ESPRESSO

DFT-PBE

null

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null

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false

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{"input": "# Saidi Group University of Pittsburgh INCAR file for generating VASP training data at variable temperatures 2020.\nPREC=A\nENCUT=400\nISYM=0\nALGO=fast\nEDIFF=1E-8\nLREAL=F\nNPAR=8\nKPAR=16\nNELM=200\nNELMIN=4\nISTART=0\nICHARG=0\nISIF=2\nISMEAR=1\nSIGMA=0.15\nMAXMIX=50\nIBRION=0\nNBLOCK=1\nKBLOCK=10\nSMASS=-1\nPOTIM=2\nTEBEG=XXX # Set initial temperature for NVT\nTEEND=XXX # Set final temperature for NVT\nNSW=20 # Adjust to change the number of structures\n#opt\n# ISIF =0 ! relax ions only do not calculated stress tensor\n# ISIF =3 ! relax ions and vol\n# potim = 0.1 ! relax ions and volume as needed\n# NSW = 1000\n# IBRION = 2 !use CG\nLWAVE=F\nLCHARG=T\nPSTRESS=0\nKSPACING=0.24\nKGAMMA=F\n#ispin=2\n", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "e_0_energy"}, "hash": "6620940319036591255298657456347095214955509515517013043946398054560723507208299629218149601496055668815981982389574608726631137124611835221476073938524617", "id": "MD_6620940319036591255298657"}

MD_6620940319036591255298657

2025-04-17T00:53:37

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null

[ "elastic", "temperature:1400", "materials_project_id:mp-998890" ]

[ "Training_Data__Cu__iter0_part2__T1400__4_mp-998890__elastic__dist03_4__vasprun.xml__index_13" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:27:00

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CO_1001124262985915367193065

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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2024-10-02T11:39:49

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Re8

Re

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[ "Re" ]

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2024-10-02T15:35:45

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

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MD_6620940319036591255298657

2025-04-17T01:43:25

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:38:24

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CO_1001988977979253286467052

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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Quantum ESPRESSO

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MD_6620940319036591255298657

2025-04-17T01:14:40

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null

[ "elastic", "materials_project_id:mp-133", "temperature:232" ]

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:36:34

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CO_1002149130959306887938448

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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2024-10-02T15:31:24

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

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MD_6620940319036591255298657

2025-04-17T01:37:17

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2024-10-02T15:28:25

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CO_1002444019592102563883963

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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MD_6620940319036591255298657

2025-04-16T20:29:37

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:34:48

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CO_1002515530737794643574334

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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MD_6620940319036591255298657

2025-04-16T20:29:51

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2024-10-02T15:39:03

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CO_1002708908650698502496155

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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2024-10-02T11:39:49

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GPL-3.0

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10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Mo16

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MD_6620940319036591255298657

2025-04-16T20:10:20

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:30:47

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CO_1002720991019750582357015

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Pb16

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MD_6620940319036591255298657

2025-04-16T20:10:07

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null

[ "elastic", "materials_project_id:mp-1057273", "temperature:157" ]

[ "Training_Data__Pb__Pb__iter1__4_mp-1057273__elastic__B222_dist03_2__157__21__vasprun.xml__index_0" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:33:05

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CO_1002957918436585598915999

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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DFT-PBE

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MD_6620940319036591255298657

2025-04-16T22:47:56

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[ "elastic", "materials_project_id:mp-1056702", "temperature:950" ]

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:30:10

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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DFT-PBE

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MD_6620940319036591255298657

2025-04-16T20:20:59

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[ "temperature:550", "materials_project_id:mp-41" ]

[ "Training_Data__Zr__iter1__3_mp-41__550__18__vasprun.xml__index_0" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:39:03

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CO_1003646438070671837485070

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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Quantum ESPRESSO

DFT-PBE

null

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null

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false

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{"input": "# Saidi Group University of Pittsburgh INCAR file for generating VASP training data at variable temperatures 2020.\nPREC=A\nENCUT=400\nISYM=0\nALGO=fast\nEDIFF=1E-8\nLREAL=F\nNPAR=8\nKPAR=16\nNELM=200\nNELMIN=4\nISTART=0\nICHARG=0\nISIF=2\nISMEAR=1\nSIGMA=0.15\nMAXMIX=50\nIBRION=0\nNBLOCK=1\nKBLOCK=10\nSMASS=-1\nPOTIM=2\nTEBEG=XXX # Set initial temperature for NVT\nTEEND=XXX # Set final temperature for NVT\nNSW=20 # Adjust to change the number of structures\n#opt\n# ISIF =0 ! relax ions only do not calculated stress tensor\n# ISIF =3 ! relax ions and vol\n# potim = 0.1 ! relax ions and volume as needed\n# NSW = 1000\n# IBRION = 2 !use CG\nLWAVE=F\nLCHARG=T\nPSTRESS=0\nKSPACING=0.24\nKGAMMA=F\n#ispin=2\n", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "e_0_energy"}, "hash": "6620940319036591255298657456347095214955509515517013043946398054560723507208299629218149601496055668815981982389574608726631137124611835221476073938524617", "id": "MD_6620940319036591255298657"}

MD_6620940319036591255298657

2025-04-17T01:37:22

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null

[ "elastic", "materials_project_id:mp-1010136", "temperature:1400" ]

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:27:13

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CO_1004399242698841010070569

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Kr16

Kr

A

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[ "Kr" ]

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[ true, true, true ]

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Quantum ESPRESSO

DFT-PBE

null

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null

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{"input": "# Saidi Group University of Pittsburgh INCAR file for generating VASP training data at variable temperatures 2020.\nPREC=A\nENCUT=400\nISYM=0\nALGO=fast\nEDIFF=1E-8\nLREAL=F\nNPAR=8\nKPAR=16\nNELM=200\nNELMIN=4\nISTART=0\nICHARG=0\nISIF=2\nISMEAR=1\nSIGMA=0.15\nMAXMIX=50\nIBRION=0\nNBLOCK=1\nKBLOCK=10\nSMASS=-1\nPOTIM=2\nTEBEG=XXX # Set initial temperature for NVT\nTEEND=XXX # Set final temperature for NVT\nNSW=20 # Adjust to change the number of structures\n#opt\n# ISIF =0 ! relax ions only do not calculated stress tensor\n# ISIF =3 ! relax ions and vol\n# potim = 0.1 ! relax ions and volume as needed\n# NSW = 1000\n# IBRION = 2 !use CG\nLWAVE=F\nLCHARG=T\nPSTRESS=0\nKSPACING=0.24\nKGAMMA=F\n#ispin=2\n", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "e_0_energy"}, "hash": "6620940319036591255298657456347095214955509515517013043946398054560723507208299629218149601496055668815981982389574608726631137124611835221476073938524617", "id": "MD_6620940319036591255298657"}

MD_6620940319036591255298657

2025-04-16T20:31:52

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null

[ "materials_project_id:mp-974400", "elastic", "temperature:150" ]

[ "Training_Data__Kr__iter0__T150__4_mp-974400__elastic__B222_dist03_8__vasprun.xml__index_1" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:29:02

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CO_1004478274884643939636076

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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2024-10-02T11:39:49

[ [ 1, 1, 1 ] ]

[ 3 ]

2024

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

Au32

Au

A

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[ "Au" ]

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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MD_6620940319036591255298657

2025-04-16T20:42:03

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2024-10-02T15:36:34

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CO_1004713484295458765574230

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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MD_6620940319036591255298657

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:32:01

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CO_1004874971270435561721160

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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MD_6620940319036591255298657

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[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:33:05

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CO_1005089715626516972117425

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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Quantum ESPRESSO

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MD_6620940319036591255298657

2025-04-16T20:45:12

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null

[ "elastic", "temperature:3000" ]

[ "Training_Data__Mo__iter0__T3000__7_sc__elastic__B222_dist03_8__vasprun.xml__index_2" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:30:47

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CO_1006859839780211385268448

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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2025-04-17T01:38:17

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CO_1007835146386174705395700

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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Quantum ESPRESSO

DFT-PBE

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MD_6620940319036591255298657

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2024-10-02T15:33:48

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23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

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10.60732/a4e0fea6

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DS_whwcq2rzt2of_0

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2024-10-02T15:33:48

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[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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MD_6620940319036591255298657

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2024-10-02T15:26:22

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CO_1008510807998387315598091

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

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[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

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GPL-3.0

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DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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1.253482

0.719363

{"input": "# Saidi Group University of Pittsburgh INCAR file for generating VASP training data at variable temperatures 2020.\nPREC=A\nENCUT=400\nISYM=0\nALGO=fast\nEDIFF=1E-8\nLREAL=F\nNPAR=8\nKPAR=16\nNELM=200\nNELMIN=4\nISTART=0\nICHARG=0\nISIF=2\nISMEAR=1\nSIGMA=0.15\nMAXMIX=50\nIBRION=0\nNBLOCK=1\nKBLOCK=10\nSMASS=-1\nPOTIM=2\nTEBEG=XXX # Set initial temperature for NVT\nTEEND=XXX # Set final temperature for NVT\nNSW=20 # Adjust to change the number of structures\n#opt\n# ISIF =0 ! relax ions only do not calculated stress tensor\n# ISIF =3 ! relax ions and vol\n# potim = 0.1 ! relax ions and volume as needed\n# NSW = 1000\n# IBRION = 2 !use CG\nLWAVE=F\nLCHARG=T\nPSTRESS=0\nKSPACING=0.24\nKGAMMA=F\n#ispin=2\n", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "e_0_energy"}, "hash": "6620940319036591255298657456347095214955509515517013043946398054560723507208299629218149601496055668815981982389574608726631137124611835221476073938524617", "id": "MD_6620940319036591255298657"}

MD_6620940319036591255298657

2025-04-16T22:54:39

5005772112716351616846276581570547199932943262778659061721494499291225947023136839607699159873820598094959851167992256439829566051333831086443885772162108

PO_5005772112716351616846276

null

[ "elastic", "materials_project_id:mp-110", "temperature:950" ]

[ "Training_Data__Mg__iter0__950__4_mp-110__elastic__B222_dist03_10__vasprun.xml__index_12" ]

[ "DS_whwcq2rzt2of_0" ]

2024-10-02T15:30:10

10085376461663052339970698624313668822823109166888287868421944599667215164352260275576881868767487542320676484073134387028499717677536479258949559441313605

CO_1008537646166305233997069

23-Single-Element-DNPs_all_trajectories

[ "Christopher M. Andolina", "Wissam A. Saidi" ]

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

[ "Ag", "Al", "Au", "Co", "Cu", "Ge", "I", "Kr", "Li", "Mg", "Mo", "Nb", "Ni", "Os", "Pb", "Pd", "Pt", "Re", "Sb", "Sr", "Ti", "Zn", "Zr" ]

23

110,249

108,644

2,352,424

0

110,249

0

110,248

0

110,249

-144.571547

15,389,536.35683

0

2024-10-02T11:39:49

[ [ 1, 1, 1 ] ]

[ 3 ]

2024

[ 0.03132173451724689, 0.061383066998126186, 0.03435987730103077, 0.03248436506344094, 0.12355680778635145, 0.03281508775628883, 0.04534429167531023, 0.041437683002724, 0.04044891567166463, 0.024349777081002406, 0.028594760128276196, 0.023284067838110815, 0.031959374670552584, 0.02218860205473163, 0.02377122491523637, 0.07315390422814935, 0.07920085834866504, 0.0568324417707012, 0.04699195383145215, 0.031056051120036184, 0.025328767263044418, 0.04809634657697762, 0.042040040400880115 ]

GPL-3.0

{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}

10.60732/a4e0fea6

4387560237317958141742825687864651253608103081075607580838431901156737386339532193035148906133921613211289745526415458593798757101048071428953644929596222

DS_whwcq2rzt2of_0

23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0

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23-Single-Element-DNPs_all_trajectories

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