property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4933361508585672451139953
|
493336150858567245113995300945428628746235557452060185124437100871650334028462454181493206271859886459374124813337266454560012402018671950623748944895265
| 2025-04-16T17:11:09
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,388.291041
|
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[] | null | null | null | null | null | null | 0.094409
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_4936178646278747011391559
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| 2025-04-16T17:29:28
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/5234/MD_1094930711201526751785234.json
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PO_4937372412270473555186034
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| 2025-04-16T21:56:50
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1003763358958566532869504
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| 2025-04-16T18:16:44
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1010205580879182014790605
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| 2025-04-16T18:45:21
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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PO_1012329091796580406443026
|
101232909179658040644302624819829312841389559845630375388684811812372137771473156930060934189995596000413382115025770442883413123224231084893147132071045
| 2025-04-16T20:26:29
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,311.799624
|
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[] | null | null | null | null | null | null | 0.497259
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CO_2681277916423092367785850
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/8527/MD_1036281135569239459178527.json
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DS_0pv4lpmx2ov3_0
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Li55O96Ti40
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A96B55C40
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1053431260700286926319864
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| 2025-04-16T18:10:37
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
| -1,312.012983
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1055498932352880777937810
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| 2025-04-16T18:58:19
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DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,339.462348
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3766/MD_2006755498388340977043766.json
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PO_1057540771702710097256386
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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VASP
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data/MD/7124/MD_1306348139987108146997124.json
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3766/MD_2006755498388340977043766.json
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DS_0pv4lpmx2ov3_0
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/5234/MD_1094930711201526751785234.json
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Li55O96Ti40
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Li55O96Ti40
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A96B55C40
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[
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1062220555398417965977561
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| 2025-04-16T17:48:31
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
| -1,312.001479
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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data/MD/6218/MD_6581451767639611181536218.json
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DS_0pv4lpmx2ov3_0
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data/MD/5234/MD_1094930711201526751785234.json
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PO_4720318659677094798720869
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| 2025-04-16T18:43:29
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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| 2025-04-16T15:43:53
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1022267823400555685767163
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| 2025-04-16T20:59:49
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
| -1,387.897813
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data/MD/3308/MD_2448217553659988427023308.json
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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| 2025-04-16T16:20:54
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
|
PO_4733546710915416867098224
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| 2025-04-16T17:09:42
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,339.300704
|
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/5234/MD_1094930711201526751785234.json
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data/MD/5234/MD_1094930711201526751785234.json
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| 2025-04-16T18:46:38
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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Li33O96Ti40
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Li33O96Ti40
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A96B40C33
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[
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data/MD/9085/MD_6096295873197267269729085.json
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PO_4782110238232796782410610
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/1356/MD_4590661553078621319071356.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.03", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "4590661553078621319071356227664287680354390827033840613671064823930497301323974058176219817684822354449875033690587580620726727741487095734118973399453839", "id": "MD_4590661553078621319071356"}
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PO_4772025329248610408258849
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| 2025-04-16T21:43:25
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3766/MD_2006755498388340977043766.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2006755498388340977043766053238194674708427628784159251532399872705463393632162521869494492945722566723224331236947767766077002785895187870565918121718079", "id": "MD_2006755498388340977043766"}
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PO_4767096155416824784567471
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| 2025-04-16T17:13:47
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
| -1,311.856005
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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data/MD/2607/MD_4856916884757206271562607.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "AMIN": "0.01", "AMIX": "0.2", "AMIX_MAG": "0.8", "BMIX": "0.0001", "BMIX_MAG": "0.0001", "EDIFF": "1e-06", "EDIFFG": "-0.02", "ENCUT": "520", "GGA": "Pe", "IBRION": "2", "ICHARG": "2", "ISIF": "3", "ISMEAR": "0", "ISPIN": "2", "ISTART": "0", "ISYM": "0", "LASPH": "True", "LCHARG": "False", "LMAXMIX": "4", "LORBIT": "11", "LREAL": "Auto", "LSCALU": "False", "LVHAR": "False", "LVTOT": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "NELM": "400", "NELMDL": "-6", "NELMIN": "8", "NPAR": "2", "NSIM": "2", "NSW": "800", "POTIM": "0.25", "PREC": "Accurate", "SIGMA": "0.05", "SYMPREC": "1e-08"}, "kpoints": "Automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "4856916884757206271562607933616711512743089766285575283820637348409452919865429646724136221350547397942952652606805804394691772265973850382796404711335534", "id": "MD_4856916884757206271562607"}
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PO_1024830744724900778835257
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| 2025-04-16T21:23:51
|
DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,311.769621
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data/MD/9085/MD_6096295873197267269729085.json
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data/MD/5234/MD_1094930711201526751785234.json
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| 2025-04-16T17:12:12
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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data/MD/3766/MD_2006755498388340977043766.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/5234/MD_1094930711201526751785234.json
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data/MD/9085/MD_6096295873197267269729085.json
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PO_1026442466168083065471405
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| 2025-04-16T20:11:35
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_1027010769034166271227952
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| 2025-04-16T18:36:02
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DS_0pv4lpmx2ov3_0
| 1
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VASP
|
DFT-PBE
| -1,387.757242
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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| 2025-04-16T16:30:05
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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Li41O96Ti40
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data/MD/5234/MD_1094930711201526751785234.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"}
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PO_5052001168932606244032214
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| 2025-04-16T21:21:56
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,311.765508
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data/MD/9085/MD_6096295873197267269729085.json
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| 2025-04-16T18:40:35
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3766/MD_2006755498388340977043766.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2006755498388340977043766053238194674708427628784159251532399872705463393632162521869494492945722566723224331236947767766077002785895187870565918121718079", "id": "MD_2006755498388340977043766"}
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PO_1028044086327093658935761
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| 2025-04-16T20:58:52
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
| -1,312.054745
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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A96B55C40
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[
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_5084468450309494766144354
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| 2025-04-16T21:27:46
|
DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,311.126376
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_5083614172558351501342743
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| 2025-04-16T17:04:26
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DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,339.246018
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data/MD/5234/MD_1094930711201526751785234.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"}
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| 2025-04-16T21:27:46
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3766/MD_2006755498388340977043766.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1080834780582828850555316
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| 2025-04-16T15:40:54
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_1031125187251141585292795
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| 2025-04-16T17:27:47
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
| -1,386.998039
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1080002794796713706481702
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| 2025-04-16T18:26:51
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_5147776674581908844076926
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| 2025-04-16T17:09:36
|
DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,339.339075
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data/MD/6218/MD_6581451767639611181536218.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_5144182817396070702759959
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/2607/MD_4856916884757206271562607.json
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{"input": {"incar": {"ALGO": "Fast", "AMIN": "0.01", "AMIX": "0.2", "AMIX_MAG": "0.8", "BMIX": "0.0001", "BMIX_MAG": "0.0001", "EDIFF": "1e-06", "EDIFFG": "-0.02", "ENCUT": "520", "GGA": "Pe", "IBRION": "2", "ICHARG": "2", "ISIF": "3", "ISMEAR": "0", "ISPIN": "2", "ISTART": "0", "ISYM": "0", "LASPH": "True", "LCHARG": "False", "LMAXMIX": "4", "LORBIT": "11", "LREAL": "Auto", "LSCALU": "False", "LVHAR": "False", "LVTOT": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "NELM": "400", "NELMDL": "-6", "NELMIN": "8", "NPAR": "2", "NSIM": "2", "NSW": "800", "POTIM": "0.25", "PREC": "Accurate", "SIGMA": "0.05", "SYMPREC": "1e-08"}, "kpoints": "Automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "4856916884757206271562607933616711512743089766285575283820637348409452919865429646724136221350547397942952652606805804394691772265973850382796404711335534", "id": "MD_4856916884757206271562607"}
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PO_1082730572259115790715516
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| 2025-04-16T16:29:44
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_1081436118022379160378084
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| 2025-04-16T16:07:44
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DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,388.027315
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1082093041759689222009374
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| 2025-04-16T18:24:30
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/2607/MD_4856916884757206271562607.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "AMIN": "0.01", "AMIX": "0.2", "AMIX_MAG": "0.8", "BMIX": "0.0001", "BMIX_MAG": "0.0001", "EDIFF": "1e-06", "EDIFFG": "-0.02", "ENCUT": "520", "GGA": "Pe", "IBRION": "2", "ICHARG": "2", "ISIF": "3", "ISMEAR": "0", "ISPIN": "2", "ISTART": "0", "ISYM": "0", "LASPH": "True", "LCHARG": "False", "LMAXMIX": "4", "LORBIT": "11", "LREAL": "Auto", "LSCALU": "False", "LVHAR": "False", "LVTOT": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "NELM": "400", "NELMDL": "-6", "NELMIN": "8", "NPAR": "2", "NSIM": "2", "NSW": "800", "POTIM": "0.25", "PREC": "Accurate", "SIGMA": "0.05", "SYMPREC": "1e-08"}, "kpoints": "Automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "4856916884757206271562607933616711512743089766285575283820637348409452919865429646724136221350547397942952652606805804394691772265973850382796404711335534", "id": "MD_4856916884757206271562607"}
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PO_5231665183808378573501719
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| 2025-04-16T16:45:25
|
DS_0pv4lpmx2ov3_0
| 1
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VASP
|
DFT-PBE
| -1,311.885943
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data/MD/1356/MD_4590661553078621319071356.json
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PO_1084705834370039098719511
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| 2025-04-16T20:04:30
|
DS_0pv4lpmx2ov3_0
| 1
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VASP
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DFT-PBE
| -1,339.40067
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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data/MD/6218/MD_6581451767639611181536218.json
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| 2025-04-16T18:40:27
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"}
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PO_1088808234248256679127657
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| 2025-04-16T19:03:57
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
| -1,339.242905
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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[
true,
true,
true
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Li41O96Ti40
|
Li41O96Ti40
|
A96B41C40
|
[
"Li",
"O",
"Ti"
] |
[
0.23163841807909605,
0.5423728813559322,
0.22598870056497175
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[
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] | null |
data/MD/5234/MD_1094930711201526751785234.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"}
|
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