property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
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int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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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_4919654746806588839378371
|
4919654746806588839378371834055899724029036938425702251577081573029195963622868967325135193700768063452432625505390538394446579681494326946302982261367639
| 2025-04-16T17:32:26
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -953.584351
|
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492648364360451103605633673061087266918714532281140738767646343133641272828984425163281791885578842292514884493501322231295660982829602031086616402094747
| 2025-04-16T20:17:40
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -932.759766
|
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| null | null | null | null | null | 9.078198
| 3.040985
| null |
CO_1833955097597845406795172
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{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
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PO_4929680788611826062458624
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| 2025-04-16T16:31:33
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
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DFT-PBE
| -958.794373
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4933818368305180131900554132533168713586923214277002884747658810732456998844334873921320815614992937550709548706829303615753566815333798678430611662549681
| 2025-04-16T21:56:50
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -917.979797
|
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| null | null | null | null | null | 6.337414
| 2.538266
| null |
CO_3522948322544479653797293
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{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
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PO_4932732444320594651549898
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| 2025-04-16T18:11:19
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -956.25
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