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_1000898298908236166040383
|
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| 2025-04-16T16:30:40
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -928.356506
|
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| 2025-04-16T16:51:12
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -930.746643
|
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| null | null | null | null | null | 9.316134
| 3.476645
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CO_8997182304401899477073678
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10004413107408684451945030974499893525421982918686253893501002581619813366022120448166412921040181654405149128443398912027094715993568304251569577992833370
| 2025-04-16T18:12:42
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -925.084961
|
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| null | null | null | null | null | 6.861511
| 2.96669
| null |
CO_4235866725305801985232256
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10018392970806575666185027737810434114129816029897707223300182346045054745342936345181486861386713754774801218657057131679096128445802870255394358403837619
| 2025-04-16T20:04:36
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -937.322449
|
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| null | null | null | null | null | 5.794481
| 2.583969
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CO_1209764325480827599183171
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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_1002361616525460202355558
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| 2025-04-16T16:29:01
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DS_qgi1kbtdzwmm_0
| 1
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VASP
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DFT-PBE
| -931.402039
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| 2025-04-16T21:37:22
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DS_qgi1kbtdzwmm_0
| 1
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VASP
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DFT-PBE
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