property_id
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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_1001077660686322996544987
|
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| 2025-04-16T17:25:18
|
DS_tz8gsj3xi2g4_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -390.326853
|
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DS_tz8gsj3xi2g4_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/7850/MD_1171222972199863025397850.json
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{"fermi": 0.16446414228999998, "hash": "11712229721998630253978504622708666089147193342267253497635791557448028763320377040990441380882894073302824746222981096831567656387040788915940527117595211", "id": "MD_1171222972199863025397850"}
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PO_1001486639067864880701084
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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DS_tz8gsj3xi2g4_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/1541/MD_6360332921991469246741541.json
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{"fermi": 0.16134412671999998, "hash": "6360332921991469246741541852143209955649084063004683363495322604314862147952738562554727586007945158513518098194049715584990084855441519503916878052974964", "id": "MD_6360332921991469246741541"}
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PO_1000290114613946657722146
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| 2025-04-16T20:09:21
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DS_tz8gsj3xi2g4_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/0505/MD_1912161186259246042960505.json
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{"fermi": 0.14542432996, "hash": "1912161186259246042960505452713624532655018964366920362994548218700028232095514858925670624127061576003341362167743187229740485550393545599333010088576215", "id": "MD_1912161186259246042960505"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1000678680341864481116974
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| 2025-04-16T15:45:01
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DS_tz8gsj3xi2g4_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -371.339518
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/7742/MD_9698786206820913047487742.json
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{"fermi": 0.28809613735, "hash": "9698786206820913047487742890159813627934586748998429852579634750617106233359410334339289171022535277472880902145276774255906209015821683760546549399807711", "id": "MD_9698786206820913047487742"}
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PO_1000698294153809273691798
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| 2025-04-16T18:10:42
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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PO_1000657581078236094986721
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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PO_4924420130120905810598141
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| 2025-04-16T16:07:46
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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| 2025-04-16T17:57:37
|
DS_tz8gsj3xi2g4_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -209.7739
|
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data/MD/5624/MD_6923955494976481858385624.json
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PO_4925902133272263333453907
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| 2025-04-16T16:32:22
|
DS_tz8gsj3xi2g4_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -338.080946
|
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{"fermi": 0.20898959417, "hash": "8724948331634050238028327583931579342307990370831316829204929506353004003225958927912010908998129423892647769986573586162749075916323845167068382388246295", "id": "MD_8724948331634050238028327"}
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PO_4929770308257363959888798
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| 2025-04-16T18:40:27
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/4110/MD_5855906417125217076054110.json
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{"fermi": 0.27077986718999997, "hash": "5855906417125217076054110272391913879562337513675528235939520258691288057739577642395138127529552998308662829258520181620887539222832330984551657377383445", "id": "MD_5855906417125217076054110"}
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PO_4912955821988711751078351
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| 2025-04-16T17:31:22
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/2703/MD_2066040709943009842282703.json
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{"fermi": 0.20207337591000002, "hash": "2066040709943009842282703606743627275548264841479946134680779503722998006194984586201653149593224554781874655052763058136513082507205807406831042143386845", "id": "MD_2066040709943009842282703"}
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PO_4914105173771356831222379
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/0731/MD_4548799142386582096210731.json
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{"fermi": 0.32642565725, "hash": "4548799142386582096210731990265757403605805609709205007273241557708611459109909980708916384350568004495346728440093157399001454701481865711646978885154399", "id": "MD_4548799142386582096210731"}
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PO_4916826217617391769707453
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| 2025-04-16T16:03:53
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DS_tz8gsj3xi2g4_0
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Quantum ESPRESSO
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DFT-PBE
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