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int32 | software
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float64 | atomic_forces
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bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
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string | structure_hash
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list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4902828844097513287734310
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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Co24Cr24Ni24
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data/MD/8200/MD_1122367881187222415458200.json
| null | null | null |
{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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PO_1002773701412160762563481
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| 2025-04-16T20:26:39
|
DS_z2mkok0egrm8_0
| 1
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VASP 6.2.1
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DFT-PBE
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PO_1005760064195345766463017
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DS_z2mkok0egrm8_0
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DS_z2mkok0egrm8_0
| 1
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VASP 6.2.1
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DFT-PBE
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data/MD/8200/MD_1122367881187222415458200.json
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PO_1012241319999586957392725
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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data/MD/8200/MD_1122367881187222415458200.json
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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PO_1011361582517952241038666
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| 2025-04-16T17:20:39
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DS_z2mkok0egrm8_0
| 1
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VASP 6.2.1
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DFT-PBE
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DS_z2mkok0egrm8_0
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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DS_z2mkok0egrm8_0
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data/MD/8200/MD_1122367881187222415458200.json
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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data/MD/8200/MD_1122367881187222415458200.json
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DS_z2mkok0egrm8_0
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data/MD/8200/MD_1122367881187222415458200.json
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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DS_z2mkok0egrm8_0
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DS_z2mkok0egrm8_0
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DS_z2mkok0egrm8_0
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data/MD/8200/MD_1122367881187222415458200.json
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DS_z2mkok0egrm8_0
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DS_z2mkok0egrm8_0
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data/MD/8200/MD_1122367881187222415458200.json
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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DS_z2mkok0egrm8_0
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DFT-PBE
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Co24Cr24Ni24
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data/MD/8200/MD_1122367881187222415458200.json
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data/MD/8200/MD_1122367881187222415458200.json
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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| 2025-04-16T17:06:25
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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data/MD/8200/MD_1122367881187222415458200.json
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{"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"}
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DS_z2mkok0egrm8_0
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VASP 6.2.1
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DFT-PBE
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