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chemical_formula_hill
string
chemical_formula_reduced
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chemical_formula_anonymous
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atomic_numbers
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Cu33
Cu
A
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[ "Cu" ]
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1
33
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1
Quantum ESPRESSO
DFT-PBE
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
2025-04-16T22:56:45
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PO_3933751383920471916452986
null
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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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
Re16
Re
A
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[ "Re" ]
[ 1 ]
1
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1
Quantum ESPRESSO
DFT-PBE
null
[[0.6650107, 1.97177925, 1.02971168], [-0.60044883, -1.11188939, 0.46101871], [-0.81905494, -1.69065229, 0.86798639], [-2.66234495, -0.46834875, -0.17352447], [-2.02656236, 0.43272741, 2.97097453], [-0.79605972, 1.54231773, -0.46345884], [-0.53140012, 0.75187777, 0.33601199], [1.66742385, 0.59029028, -1.72297592], [1.28896368, 2.01093194, 0.2729405], [0.61437116, 0.2245432, -1.21598042], [2.26461871, -1.26180951, 0.57968487], [1.73844158, 0.61831091, -1.36400271], [-1.25085655, -0.88731096, 1.0583704], [0.08024265, -2.22602774, -0.28247941], [-1.0467842, -0.93153943, -1.23848078], [1.41451436, 0.43489919, -1.11577794]]
null
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false
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
2025-04-17T01:37:17
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PO_6792820916922096986005305
null
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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110,249
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110,248
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110,249
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15,389,536.35683
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2024-10-02T11:39:49
[ [ 1, 1, 1 ] ]
[ 3 ]
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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
4387560237317958141742825687864651253608103081075607580838431901156737386339532193035148906133921613211289745526415458593798757101048071428953644929596222
DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
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[ true, true, true ]
[ 1, 1, 1 ]
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1
Quantum ESPRESSO
DFT-PBE
null
[[0.30681653, 0.30766057, -0.74413069], [-0.30670599, -0.30792398, 0.74399136]]
null
[[0.03924731611587376, -0.0023682248141315533, 0.009057100323155582], [-0.0023682248141315533, 0.039265037052274535, 0.009091878080661605], [0.009057100323155582, 0.009091878080661605, 0.032487770520587045]]
false
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
2025-04-17T00:53:37
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PO_8887853917848249734499342
null
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
10011242629859153671930652840559294195147523819971600609078053308409756628428438659215401765163226063981913170510388921312922905147624160170980785509438867
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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110,249
108,644
2,352,424
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110,249
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110,248
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110,249
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15,389,536.35683
0
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
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DFT-PBE
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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
2025-04-16T20:32:30
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null
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[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:35:45
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CO_1001181641227195376188374
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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{"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
2025-04-17T01:43:25
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null
null
[ "materials_project_id:mp-79", "interstitials_HCP2", "temperature:900" ]
[ "Training_Data__Zn__iter0__T900__0_mp-79__interstitials_HCP2__interOhB__vasprun.xml__index_16" ]
[ "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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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
Sb8
Sb
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Quantum ESPRESSO
DFT-PBE
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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
2025-04-17T01:14:40
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PO_6051740245108993169542679
null
null
[ "elastic", "materials_project_id:mp-133", "temperature:232" ]
[ "Training_Data__Sb__iter2__2_mp-133__elastic__B222_dist03_1__232__0__vasprun.xml__index_9" ]
[ "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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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Nb16
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Quantum ESPRESSO
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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
2025-04-16T20:33:06
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2024-10-02T15:31:24
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CO_1002307798785097229318005
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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{"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
2025-04-17T01:37:17
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[ "elastic", "temperature:105", "materials_project_id:mp-601148" ]
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[ "DS_whwcq2rzt2of_0" ]
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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23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
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Quantum ESPRESSO
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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
2025-04-16T20:29:37
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null
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[ "materials_project_id:mp-126", "temperature:2100" ]
[ "Training_Data__Pt__iter0__T2100__0_mp-126__surfaces__S221_1_1_1_1__vasprun.xml__index_17" ]
[ "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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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Zr16
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DFT-PBE
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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
2025-04-16T20:29:51
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null
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[ "elastic", "temperature:550", "materials_project_id:mp-41" ]
[ "Training_Data__Zr__iter0__T550__3_mp-41__elastic__B222_dist03_5__vasprun.xml__index_9" ]
[ "DS_whwcq2rzt2of_0" ]
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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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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{"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
2025-04-16T20:10:20
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null
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[ "elastic", "temperature:3000", "materials_project_id:mp-129" ]
[ "Training_Data__Mo__iter0__T3000__0_mp-129__elastic__B222_dist03_0__vasprun.xml__index_2" ]
[ "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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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
Pb16
Pb
A
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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
2025-04-16T20:10:07
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PO_1208440004033948672322589
null
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
Mg32
Mg
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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
2025-04-16T22:47:56
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PO_1108593353211826206186624
null
null
[ "elastic", "materials_project_id:mp-1056702", "temperature:950" ]
[ "Training_Data__Mg__iter0__950__0_mp-1056702__elastic__B222_dist03_11__vasprun.xml__index_9" ]
[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:30:10
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CO_1003201189713766024845494
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
Zr2
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Quantum ESPRESSO
DFT-PBE
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
2025-04-16T20:20:59
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PO_5030200555539736685635926
null
null
[ "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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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
Cu2
Cu
A
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1
2
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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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PO_8037643626678726052848121
null
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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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
Kr16
Kr
A
[ 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36 ]
[ "Kr" ]
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[ true, true, true ]
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1
Quantum ESPRESSO
DFT-PBE
null
[[6.333E-5, 0.19808268, 0.04190694], [4.835E-5, 0.20003871, 0.04226671], [5.3529E-4, 8.7513E-4, -3.7102E-4], [-7.575E-5, 0.0010457, 3.9293E-4], [-1.642E-5, 0.19842544, 0.04200761], [-0.00155594, 0.20103959, 0.04230078], [-2.8329E-4, 8.7235E-4, 8.219E-5], [5.0648E-4, 0.00126536, 1.8382E-4], [2.2558E-4, -0.0010989, -3.3324E-4], [2.379E-4, -4.3577E-4, -5.777E-5], [-2.7097E-4, -0.19817952, -0.04178274], [2.5121E-4, -0.2000942, -0.04222155], [-4.656E-5, -9.6467E-4, 6.097E-5], [-6.889E-5, -0.00105704, -2.3652E-4], [-1.6204E-4, -0.19834687, -0.04168724], [5.556E-4, -0.20154155, -0.04260688]]
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
2025-04-16T20:31:52
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PO_2059974070633304663146494
null
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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110,249
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110,249
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110,248
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110,249
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15,389,536.35683
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2024-10-02T11:39:49
[ [ 1, 1, 1 ] ]
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MD_6620940319036591255298657
2025-04-17T01:37:17
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[ "temperature:341", "elastic", "materials_project_id:mp-81" ]
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[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:24:47
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CO_1004652253041156054648800
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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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
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DFT-PBE
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
2025-04-16T20:42:03
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null
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[ "elastic", "temperature:232", "materials_project_id:mp-10630" ]
[ "Training_Data__Sb__iter0__T232__11_mp-10630__elastic__B222_dist03_9__vasprun.xml__index_12" ]
[ "DS_whwcq2rzt2of_0" ]
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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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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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
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Quantum ESPRESSO
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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
2025-04-16T20:21:06
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2024-10-02T15:32:01
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CO_1004780936094842935268880
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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{"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
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[ "temperature:1750", "elastic", "materials_project_id:mp-1014111" ]
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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}
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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Pb16
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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
2025-04-17T01:30:02
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null
null
[ "elastic", "temperature:630", "materials_project_id:mp-1247117" ]
[ "Training_Data__Pb__Pb__iter1__6_mp-1247117__elastic__B222_dist03_11__630__22__vasprun.xml__index_0" ]
[ "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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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Mo8
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2025-04-16T20:45:12
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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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{"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
2025-04-17T01:38:17
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[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:29:02
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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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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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{"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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[ "DS_whwcq2rzt2of_0" ]
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
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_whwcq2rzt2of_0
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Pd64
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DFT-PBE
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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
2025-04-16T20:42:03
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null
null
[ "elastic", "temperature:2100" ]
[ "Training_Data__Pd__iter0__T2100__4_diamond__elastic__B222_dist03_9__vasprun.xml__index_2" ]
[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:33:48
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CO_1008243883787267442536775
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
Cu6
Cu
A
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[ "Cu" ]
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1
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1
Quantum ESPRESSO
DFT-PBE
null
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false
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
2025-04-17T01:22:14
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null
null
[ "materials_project_id:mp-1120774", "elastic", "temperature:350" ]
[ "Training_Data__Cu__iter0_part1__T350__6_mp-1120774__elastic__dist03_4__vasprun.xml__index_1" ]
[ "DS_whwcq2rzt2of_0" ]
2024-10-02T15:26:22
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CO_1008510807998387315598091
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
Mg16
Mg
A
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[ "Mg" ]
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1
Quantum ESPRESSO
DFT-PBE
null
[[0.51489515, -0.79319258, 0.82276722], [-0.84026309, -0.11384694, -0.43076502], [0.5664286, -0.81810569, -0.4972785], [-0.02034553, -0.2088165, 0.12998476], [0.25481185, 0.3198851, 0.91165183], [-0.39902156, -0.20168217, -0.3465671], [0.0410423, -0.17684722, 0.14096778], [0.42374692, -0.04876424, -0.14925087], [0.39709095, 0.34563326, 0.11939368], [-0.11269202, 1.19798783, -0.29327954], [0.3481689, 0.16142115, -0.12435172], [-0.12493963, -0.0698592, -0.30420726], [0.02617968, 0.4713876, 0.43273173], [-0.16608954, 0.10686722, -0.19325027], [-0.52353974, 0.5632604, 0.69056704], [-0.38548561, -0.73533114, -0.9091177]]
null
[[-0.008698585411289508, 1.2001565714021435E-4, -0.014129172181214743], [1.2001565714021435E-4, -0.016481946694999486, -0.002812845039362592], [-0.014129172181214743, -0.002812845039362592, -0.028126459620599654]]
false
null
null
-20.999012
null
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
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PO_5005772112716351616846276
null
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
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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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Cite this dataset

Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs all trajectories. ColabFit, 2024. https://doi.org/10.60732/a4e0fea6

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_whwcq2rzt2of_0

Dataset Name

23-Single-Element-DNPs all trajectories

Description

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

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

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0

Number of unique molecular configurations

108644

Number of atoms

2352424

Elements included

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

Properties included

energy, atomic forces, cauchy stress

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