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_9187219816102062582180232
|
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| 2025-04-16T21:51:46
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,817.107247
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6063/MD_2539057924036118673916063.json
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PO_9189359243510380713047098
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| 2025-04-16T16:07:46
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,933.845362
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/8879/MD_4887804669905429379418879.json
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DS_8arvjtldu4fw_0
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PO_9309079624739241526836541
|
9309079624739241526836541778047811919388425901362502913846882331338537745737637748369113180082067499856209686540620255124630262598292091302396098228542367
| 2025-04-16T19:56:37
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,359.602892
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/2076/MD_8862454024356044918042076.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/6806/MD_5976701779502196552186806.json
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/9868/MD_1778396714249455847419868.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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DFT-PBE
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5571/MD_4282242460139522062035571.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/0338/MD_1213324445643397634160338.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_9740602472369180163197781
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| 2025-04-16T18:31:36
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,257.744592
|
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DS_8arvjtldu4fw_0
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DFT-PBE
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| 2025-04-16T21:12:44
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DS_8arvjtldu4fw_0
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data/MD/9490/MD_6889500055444183279149490.json
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{"energy-sigma": 0.216, "force-atom-sigma": [0.204, 0.103, 0.1, 0.1, 0.1, 0.192, 0.108, 0.1, 0.126, 0.1, 0.1, 0.1, 0.1, 0.188, 0.152, 0.222, 0.167, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.332, 0.1, 0.132, 0.1, 0.1, 0.1, 0.203, 0.149, 0.1, 0.106, 0.1, 0.1, 0.17, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.107, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.173, 0.1, 0.1, 0.1, 0.1, 0.167, 0.1, 0.1, 0.176, 0.204, 0.1, 0.1, 0.215, 0.1, 0.126, 0.1, 0.1, 0.1, 0.1], "virial-sigma-alternate": 1.8, "virial-sigma-paper": 1.8, "hash": "6889500055444183279149490644207686559903074641858380286584568728135549907837981853171021385045527440289201076949108331094981986896141727667238176416380707", "id": "MD_6889500055444183279149490"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_3912812118002943621377973
|
3912812118002943621377973966212231036667274592691561294780653655608206816891727685778615064377604928970744312740051340260799847537718799332272634396483664
| 2025-04-16T17:38:31
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,049.46701
|
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data/MD/2959/MD_1141073767192703944452959.json
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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"training_structures_amorph_19"
] | null |
data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/2821/MD_1624463754184788909732821.json
| null |
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_3297686357068171868300393
|
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| 2025-04-16T18:14:48
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,093.428894
|
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DS_8arvjtldu4fw_0
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| 2025-04-16T21:44:51
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DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -6,933.005323
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/0207/MD_1128005733931001617950207.json
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DS_8arvjtldu4fw_0
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data/MD/4183/MD_6316712184785934191114183.json
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3797/MD_7222718965909599571823797.json
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DS_8arvjtldu4fw_0
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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PO_4030768732753117887356608
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| 2025-04-16T15:41:03
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/8873/MD_1249278011511146331808873.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3814/MD_7762656896117262069503814.json
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3484/MD_1145796035470963867763484.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_4143117235765870949895484
|
4143117235765870949895484489302296878088359479061269144262566613400170895735562961201709117641770716334162728731574524360565928747377592571569418240285038
| 2025-04-16T20:58:52
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,371.691666
|
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data/MD/9507/MD_1634325210493279454999507.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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| 2025-04-16T21:13:40
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DS_8arvjtldu4fw_0
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data/MD/4595/MD_2718481307607869441044595.json
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DS_8arvjtldu4fw_0
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/0868/MD_2213349001615371503560868.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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| 2025-04-16T18:29:46
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DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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| 2025-04-16T21:13:40
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DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
true,
true,
true
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H4Si63
|
H4Si63
|
A63B4
|
[
"H",
"Si"
] |
[
0.05970149253731343,
0.9402985074626866
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| 2
| 3
|
[
1,
1,
1
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[
"training_structures_vacancy_107"
] | null |
data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/3640/MD_5727161030293183746173640.json
| null |
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|
{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
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