SAIT Semiconductors -- ColabFit
Collection
Datasets from SAIT Semiconductors (https://github.com/SAITPublic/MLFF-Framework) in ColabFit format
•
10 items
•
Updated
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_1000035798831667071338190
|
10000357988316670713381909878722394091027275786364572877141410137972992836971654253751271515571109761067947522972022695371592694405995792112999597436939956
| 2025-04-16T17:58:31
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -224.433057
|
[
[
2.22064564,
1.97994976,
-2.27176464
],
[
1.87136542,
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],
[
1.55821682,
-2.15380736,
-1.29876803
],
[
2.38068121,
-3.73855834,
1.62314986
],
[
1.48862739,
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-0.65414645
],
[
0.62729904,
0.82456155,
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],
[
-2.84233128,
1.54894252,
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],
[
-4.94823438,
2.39465634,
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],
[
1.14580879,
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],
[
1.37041506,
0.14058931,
-0.34063484
],
[
-3.96429473,
2.71203343,
0.71682946
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[
4.1273401,
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[
-1.35437462,
0.05189954,
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[
1.10600986,
0.98041362,
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[
3.97757435,
1.95859365,
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],
[
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],
[
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],
[
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2.25648188
],
[
1.38870642,
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],
[
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0.67640351
],
[
-1.16511829,
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1.25603987
],
[
1.10839893,
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0.54506577
],
[
3.03473154,
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3.33905422
],
[
-6.14727941,
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5.76100948
],
[
-1.43932153,
0.2074952,
-1.37979492
],
[
-3.31863629,
3.6000388,
0.26730838
],
[
0.91774963,
-2.6763334,
-0.63829377
],
[
0.3872681,
1.56402542,
-0.5532677
]
] |
[] | null | null | null | null | null | null | 8.577705
| 3.204813
| null |
CO_1319645990315753061286662
|
13196459903157530612866621839944884095464111319045678864242777373280562688360378316564832086141715565683471163637758753694233409716170630377018526666506282
|
10193647255711872079030432150842176891154724692296021765651384635617799138946316948833233621670102420181275057216044303346656589341147054837125364684537250
|
[
[
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0,
0
],
[
-3.904594,
6.762953,
0
],
[
0,
0,
5.659951
]
] |
[
[
2.2571551,
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3.75031421
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[
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0.58268785,
3.79099256
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[
5.27477436,
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3.84886358
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[
1.4160248,
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0.82865611
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[
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[
0.18761128,
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0.8823914
],
[
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],
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2.52895955
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[
1.10415283,
2.6669248,
2.433093
],
[
5.09758416,
4.17596549,
5.25519098
],
[
4.99200589,
0.130357,
5.20485738
],
[
1.69395046,
2.42769318,
5.22549367
],
[
2.42895292,
0.08767283,
3.86911834
],
[
-1.0812534,
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4.02344041
],
[
2.81342784,
4.60085769,
3.8213046
],
[
6.39592384,
2.10338287,
1.20735318
],
[
-1.51046102,
6.75563819,
0.97996624
],
[
2.91321662,
4.63410551,
1.05325496
],
[
3.96363566,
2.25200654,
3.68178579
],
[
0.01538255,
4.3797309,
0.58878631
],
[
0.03229352,
0.04344149,
2.6446914
],
[
3.87599847,
6.75188982,
5.4270958
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_14137",
"sait_semiconductors__SiN_raw__SiN_compound__45_1413"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000088806303364711806624
|
10000888063033647118066245100309788037071143520432587494138316858329201374219184183892606300991919178091120428529493612831196369380940646909172689102874179
| 2025-04-16T20:20:45
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -224.341417
|
[
[
-0.2665073,
-0.50456596,
0.52953512
],
[
-0.16218473,
0.66409664,
-0.51361358
],
[
0.39193198,
-0.1592706,
0.10766156
],
[
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0.93873719,
-0.77662632
],
[
-0.60692447,
0.99261661,
0.15171311
],
[
0.17819651,
0.49191678,
0.44401752
],
[
0.16547227,
0.24841519,
0.55460718
],
[
0.19326303,
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0.38626562
],
[
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-0.61313475
],
[
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0.60124825,
-0.69095332
],
[
0.51123032,
0.34878127,
-0.1838438
],
[
0.42206047,
-0.59945443,
-0.32768521
],
[
0.60397071,
-0.08573214,
-0.26075685
],
[
0.15369544,
-0.71240242,
0.15379377
],
[
0.87335839,
-0.10084568,
-0.05148113
],
[
0.20691658,
-0.57345622,
0.51437055
],
[
0.76307264,
-1.23850097,
0.48039574
],
[
0.68905365,
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0.75295256
],
[
-0.07323185,
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0.05175667
],
[
-0.13655807,
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0.09065849
],
[
0.61218832,
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0.14181368
],
[
0.27946473,
-0.48240518,
0.41687293
],
[
-0.67158227,
0.37688039,
-0.75173745
],
[
-0.76344348,
0.52713695,
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],
[
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0.94433285,
-0.89424318
],
[
0.62196801,
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-0.12199986
],
[
-1.0622307,
-0.29537747,
0.16720138
],
[
-0.49969891,
0.13799317,
0.38188922
]
] |
[] | null | null | null | null | null | null | 2.205981
| 0.936203
| null |
CO_4259079930621609043712923
|
4259079930621609043712923275522406263106053125494243788325900848505388534987072567892388856313756346204247087214656086418142320235909268044813938735399227
|
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|
[
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],
[
2.753274,
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0
],
[
5.506549,
3.179207,
8.992157
]
] |
[
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[
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[
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[
5.49756575,
3.25783309,
3.83377215
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[
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[
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1.70037364
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[
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[
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4.71870427,
1.77800652
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[
10.98332279,
6.42615767,
6.27087734
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[
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3.25495687,
3.93718969
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[
11.04686093,
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8.39357186
],
[
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2.35636473,
1.75356989
],
[
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4.14482617,
6.19976781
],
[
7.01376333,
5.53521277,
3.9006604
],
[
9.72562503,
7.08961505,
8.37945183
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN_raw__SiN_compound__55_776"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000045941402232600539562
|
10000459414022326005395627601925736434531061175301846841478324852936890502359125463328699644701232772194962862063224051008644587332677565548164506471673331
| 2025-04-16T19:05:33
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -228.476108
|
[
[
-0.18720213,
-0.00348945,
-1.4675015
],
[
0.09933058,
1.13078995,
1.32986296
],
[
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],
[
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],
[
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0.02492541
],
[
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[
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[
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[
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[
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0.07084097
],
[
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-1.40354815
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[
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0.5505068
],
[
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0.60353416
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[
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[
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[
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[
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0.40220342
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1.27197324,
1.12426737
],
[
0.24301502,
0.78655607,
-0.75634085
]
] |
[] | null | null | null | null | null | null | 2.107743
| 1.108173
| null |
CO_1399168094821195423070277
|
139916809482119542307027702040473922402756033325718522288977059373974693043265720864877133957066723471219296403242748239604042600616317417774089239008399
|
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|
[
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[
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0
],
[
0,
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] |
[
[
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[
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[
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[
3.84560036,
2.20479001,
3.61597615
],
[
4.86305775,
4.45534774,
2.16422125
],
[
4.83057571,
4.4531201,
5.08278887
],
[
-1.42225185,
6.42673093,
0.6732258
],
[
-1.44667303,
6.49694866,
3.6465991
],
[
2.46610234,
4.65318525,
0.74385543
],
[
2.43466684,
4.62136763,
3.66040322
],
[
1.38165486,
2.0283228,
2.18411534
],
[
1.35176694,
2.00857265,
5.17986045
],
[
-1.04780435,
2.17564908,
0.72779941
],
[
-1.08399743,
2.19338878,
3.68013836
],
[
5.27254174,
0.15550066,
2.18223492
],
[
5.23669464,
0.2090932,
5.16467469
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN_raw__SiN_compound__49_119"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
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DS_piuigd7monq9_0
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DS_piuigd7monq9_0
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DS_piuigd7monq9_0
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DS_piuigd7monq9_0
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VASP
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DFT-PBE
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N16Si12
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N4Si3
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A4B3
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000285829048523993328391
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DS_piuigd7monq9_0
| 1
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VASP
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DFT-PBE
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DS_piuigd7monq9_0
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[
true,
true,
true
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N60Si45
|
N4Si3
|
A4B3
|
[
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[
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000243238880080537377178
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| 2025-04-16T21:38:17
|
DS_piuigd7monq9_0
| 1
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VASP
|
DFT-PBE
| -221.974434
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[] | null | null | null | null | null | null | 5.883133
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CO_1241362246499963323511965
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[
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[
true,
true,
true
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N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
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[
0.5714285714285714,
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7,
7,
7,
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7,
7,
7,
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7
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| 2
| 3
|
[
1,
1,
1
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[
"sait_semiconductors__SiN_raw__SiN_compound__45_1828"
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data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
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PO_1000250233576412969710133
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| 2025-04-16T21:37:17
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -318.31165
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[
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N24Si24
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NSi
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AB
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000284049481226924762678
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DS_piuigd7monq9_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 9.181259
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N16Si12
|
N4Si3
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A4B3
|
[
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[
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[
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000238359780012416223528
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| 2025-04-16T16:25:53
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DS_piuigd7monq9_0
| 1
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VASP
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DFT-PBE
| -339.655867
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CO_1935238662915579232670130
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data/MD/1512/MD_3220989785209901592711512.json
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DS_piuigd7monq9_0
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VASP
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DFT-PBE
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N60Si45
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A4B3
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data/MD/1512/MD_3220989785209901592711512.json
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DS_piuigd7monq9_0
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VASP
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N24Si24
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NSi
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AB
|
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DS_piuigd7monq9_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 3.528797
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CO_6674213574790208277777397
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true
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N16Si12
|
N4Si3
|
A4B3
|
[
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[
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[
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000188853528570629338449
|
10001888535285706293384493688729472236213486167468975761973331450337494385369049324960280568072181975866520746258765440651851117241599127734780809388015183
| 2025-04-16T19:57:32
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -2,524.916943
|
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000168622768989368080722
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DS_piuigd7monq9_0
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VASP
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[] | null | null | null | null | null | null | 5.543663
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N16Si12
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N4Si3
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A4B3
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DS_piuigd7monq9_0
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Si27
|
Si
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A
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[
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| 1
| 3
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[
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data/MD/1512/MD_3220989785209901592711512.json
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PO_1000186571181279368005370
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DS_piuigd7monq9_0
| 1
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VASP
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DFT-PBE
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DS_piuigd7monq9_0
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data/MD/1512/MD_3220989785209901592711512.json
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DS_piuigd7monq9_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 3.532318
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N16Si12
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N4Si3
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A4B3
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DS_piuigd7monq9_0
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VASP
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DFT-PBE
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true,
true,
true
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N60Si45
|
N4Si3
|
A4B3
|
[
"N",
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[
0.5714285714285714,
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[
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data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
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PO_1000394567200757945673129
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| 2025-04-16T21:37:22
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DS_piuigd7monq9_0
| 1
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VASP
|
DFT-PBE
| -227.220936
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[] | null | null | null | null | null | null | 4.028651
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[
true,
true,
true
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N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
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[
0.5714285714285714,
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7,
7,
7,
7,
7,
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7,
7,
7,
7,
7
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| 2
| 3
|
[
1,
1,
1
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[
"sait_semiconductors__SiN_raw__SiN_compound__49_1922"
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data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
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PO_1000334986886092072341893
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| 2025-04-16T21:09:01
|
DS_piuigd7monq9_0
| 1
|
VASP
|
DFT-PBE
| -716.724715
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N4Si3
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A4B3
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data/MD/1512/MD_3220989785209901592711512.json
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DS_piuigd7monq9_0
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VASP
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DFT-PBE
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DS_piuigd7monq9_0
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DS_piuigd7monq9_0
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VASP
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],
[
-1.02095884,
2.24174973,
3.56376222
],
[
5.27393063,
0.2425065,
2.20399135
],
[
5.24766144,
0.20963904,
5.02834496
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN_raw__SiN_compound__49_40"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 SiN raw. ColabFit, 2024. https://doi.org/10.60732/ef14d3da
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 SiN raw. ColabFit, 2024. https://doi.org/10.60732/ef14d3daThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_piuigd7monq9_0
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Dataset Name
SAIT semiconductors ACS 2023 SiN raw
Description
Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configuration sets. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.
Dataset authors
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim
Publication
https://openreview.net/forum?id=hr9Bd1A9Un
Original data link
https://github.com/SAITPublic/MLFF-Framework
License
CC-BY-4.0
Number of unique molecular configurations
88111
Number of atoms
5201559
Elements included
N, Si
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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