Dataset Viewer
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_1001601297368643147531724
|
10016012973686431475317243285899293576719000159757023494397023768009345803804255229392549292995864253136788072981923557140544493937963183886316793549053845
| 2025-04-16T20:51:24
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.779915
|
[
[
0,
0,
0
]
] |
[
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0.014398807722243397
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3452722908646566161680995
|
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|
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[
[
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]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1000006730133052741927539
|
1000006730133052741927539852732481366795311310194168400769142561166080300766331835393859298216267422465605447513378097209479258447618324648544029607483041
| 2025-04-16T21:57:13
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -613.366836
|
[
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] |
[] | null | null | null | null | null | null | 58.756831
| 4.126115
| null |
CO_6139255654307940873161681
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[
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]
] |
[
true,
true,
true
] |
Ta55
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
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73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 55
| 1
| 3
|
[
1,
1,
1
] |
[
"short_range"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
{"configuration_type": "short_range", "hash": "9956398272747366291036382529489773117879642403164890897439469205727833973170292869991352542794372960827825552402826165940873664702824133024267774123712372", "id": "MD_9956398272747366291036382"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1000964827857324179348281
|
10009648278573241793482813137479098861949748869610512344444149130962583634004925462781044401957037929556397087869564098434707596000686249458699451360541991
| 2025-04-16T20:04:52
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.503826
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
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[
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0.028187795667311,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7938393636228051902327870
|
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[
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[
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]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1001295894878581507319215
|
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| 2025-04-17T17:56:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -137.012434
|
[
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[
0.16471576,
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]
] |
[] | null | null | null | null | null | null | 0.91929
| 0.51569
| null |
CO_1112699591021859801767835
|
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Ta12
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Ta
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A
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1
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| 1
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0749/MD_7993757361121601531280749.json
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PO_4910809671825362473086133
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| 2025-04-16T21:37:22
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4904394813133910121491926
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| 2025-04-16T17:47:41
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -628.428808
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CO_6783303594168961821449668
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true
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Ta54
|
Ta
|
A
|
[
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73,
73,
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73,
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| 1
| 3
|
[
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1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/5545/MD_1269528509913707781945545.json
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PO_4908981605445658914691055
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.536762
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[
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CO_3293192067569205010065054
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[
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4912063388135163491668741
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| 2025-04-16T20:26:39
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.771404
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CO_2454797772112332990148730
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Ta
|
Ta
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A
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[
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4916808972435144258603899
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| 2025-04-16T16:26:57
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.787473
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CO_7604321094221183413268785
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Ta
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A
|
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[
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| 1
| 3
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[
1,
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_4926487545730484596066584
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| 2025-04-16T20:18:47
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -136.976726
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[] | null | null | null | null | null | null | 1.00814
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CO_1020162310915548976494255
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true,
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true
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0749/MD_7993757361121601531280749.json
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|
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PO_4921265052506927396988776
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| 2025-04-16T17:29:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| 0.941276
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[
[
-73.3735548,
-1e-8,
5e-8
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[
73.3735548,
1e-8,
-5e-8
]
] |
[] | null | null | null | null | null | null | 73.373555
| 73.373555
| null |
CO_2692667597066783182682721
|
2692667597066783182682721057278990571408361336851859153763749851047892722387253753782930498686491882822015182395655710865079785743826783774931790485036885
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[
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[
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true,
true
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/8042/MD_3665156541636526551758042.json
| null |
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|
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PO_1002649731240687182093936
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| 2025-04-16T21:37:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -10.697429
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[
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0,
0
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0.022692879541464435,
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| 0
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CO_9627247369489453997302966
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
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PO_1002769581207689635693040
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| 2025-04-16T16:32:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.715652
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[
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0,
0,
0
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0.0066127062849689975,
0.000754509493091126
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| 0
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CO_7315477225484307222893164
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[
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1002835526762311503756848
|
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| 2025-04-16T16:07:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.770893
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[
[
0,
0,
0
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[
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0.04709411374527702
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_6903916464458967548143659
|
6903916464458967548143659564349772528262940129976368462599770009587448877063927914631225106883943155956153946557830163630951367562850979450743772315646114
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[
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_1002925614741655674330131
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| 2025-04-17T18:48:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.745778
|
[
[
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0
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[
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| 0
| null |
CO_7719895967359791595497166
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[
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[
[
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1003127629620797218468602
|
10031276296207972184686021576441894433606983551090503639708513088427149531489494242964594262631967883794831284348686512632549683480061905807964333158317863
| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.730866
|
[
[
0,
0,
0
]
] |
[
[
-0.05155188169503848,
0.03493190069895653,
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[
0.03493190069895653,
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],
[
-0.018499904664201188,
-0.02192197130082669,
-0.061926041300126855
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1411846775971844451202769
|
1411846775971844451202769797143817617980189479088810784019106141196285428252623303516109956279687465635995938651748696175063083567839557394910891730034335
|
12408968481063112133691813237454768489553713782366230232712062379498268209159213746628020057490893799142535476356165840310431556526339565900445176294655870
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[
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1.60466088173
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[
[
0,
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0
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4935947939562040375120639
|
4935947939562040375120639947119609007767433038993142690193845497338267624554899557977872190874774172553718161148961032505814848428091827400019911408407505
| 2025-04-16T21:43:25
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.747071
|
[
[
0,
0,
0
]
] |
[
[
-0.0157235487354658,
0.006085853066039095,
0.03814033256801653
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[
0.006085853066039095,
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0.01039315764181476
],
[
0.03814033256801653,
0.01039315764181476,
-0.010302172179868672
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2356206964111352921348369
|
235620696411135292134836906772848262019620087077241713231603403714036868787442119166216649440985389696015894492692429874592553874780228468997438607746395
|
7543515270824175083291224784762307470713544942225839732965733270040973839262747474961796711115901811644685595276507523931103786954053024659758841688549586
|
[
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0
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[
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1.71384303735
]
] |
[
[
0,
0,
0
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4931292746385041008246534
|
4931292746385041008246534521041587594719718470998346720901515254789147380951180646217640312364898735031707340361635269185723571393911712466490216358188578
| 2025-04-16T16:07:38
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.74774
|
[
[
0,
0,
0
]
] |
[
[
-0.0928335114486093,
-0.0005017445390000545,
-0.004130621545763933
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[
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0.035446057614826845
],
[
-0.004130621545763933,
0.035446057614826845,
-0.08433702084113479
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4605401315595400685331648
|
4605401315595400685331648016279546881835130233811148852950940801357699693441104286595099637579247203292584713734086270720014334246860806913436849953495785
|
12116575807605165832073365434442242655792411632631634669950266043485488764454088673985107881057303689133051400318730147026915675080328192827782503027044260
|
[
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0
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[
0.00145736644613,
3.33914946883,
0
],
[
1.58893434945,
1.78012179014,
1.61542427943
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4936257072148111473952135
|
4936257072148111473952135335885014115644889812383973123948292952668659526633384778839496652104490070897873835869440606068037007565094555332472240446797872
| 2025-04-16T20:35:24
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.797439
|
[
[
0,
0,
0
]
] |
[
[
0.006148193589957703,
0.0056193857238500565,
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[
0.0056193857238500565,
0.01159118897934109,
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],
[
-0.01367719392824495,
-0.01537262838583762,
-0.011818990867904347
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7878728182802228232433149
|
7878728182802228232433149930839364752774318859925569643444801912221461907975266328117841435068142983113997118460170986495605331671997085520535080740203625
|
135363925372472304428212994962338465737271434540918731726607945844696744562526532348466350479760256274003265038674350837502621573530468711781029205949191
|
[
[
3.34481440621,
0,
0
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[
0.0315783082088,
3.37416443155,
0
],
[
1.6333283709,
1.62807525553,
1.62549754287
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4937672576754088825485704
|
4937672576754088825485704597752958764046055358953496077220375082063259664984121408162848346374027840383158853488356737739158140472891250140569112430657833
| 2025-04-16T17:29:14
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.766765
|
[
[
0,
0,
0
]
] |
[
[
0.024690770771726826,
0.005856400223390582,
-0.02986733544154172
],
[
0.005856400223390582,
0.017122949969351757,
-0.0016587915748479355
],
[
-0.02986733544154172,
-0.0016587915748479355,
0.05315624259169563
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4188775716840725341055299
|
4188775716840725341055299848989090826040605621213395444290958035057733256280895902319906860244562781270370820033114634041073478720551732729368734840581171
|
3087169687435157386386156132972757043386551693030295153749640828783949412174852483881668272808194028739201361125954936146292711083855403142794528036703463
|
[
[
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0
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[
0.0609534135866,
3.27685823387,
0
],
[
1.55835504723,
1.63359535906,
1.74712617258
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4930727160773808260857968
|
4930727160773808260857968959821233164756195747545398650301247510600727088979038922608885660757519365332641635504230311606725652202684554210326371896378269
| 2025-04-16T21:57:13
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.74344
|
[
[
0,
0,
0
]
] |
[
[
-0.056625066214423536,
-0.0035890465728611294,
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],
[
-0.0035890465728611294,
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0.028148788138903244
],
[
-0.025960137690229167,
0.028148788138903244,
-0.04379509305592647
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1600443077934562106426560
|
1600443077934562106426560173450915588545562123257744429237259032545800554022430908337617769944871629867441718388319926466918646683814636664649733314852119
|
8429661078019827666200283935776635389570755452546107689345090015254635970415776133285201734710341085053668518789386255527160712266850978363216593981061157
|
[
[
3.31548811455,
0,
0
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[
-0.00671253790116,
3.14062756159,
0
],
[
1.56699167204,
1.68414900944,
1.68436818584
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1004442680073441057948556
|
1004442680073441057948556595599674059766673845302799077388994478222110623226941086657426312552677358235766931488639776854610549220516232535490844017484002
| 2025-04-16T16:08:56
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.417416
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.09289109502537238,
0.03034312188739129,
0.0013443053918260842
],
[
0.03034312188739129,
0.07459638190848702,
-0.003081522059372458
],
[
0.0013443053918260842,
-0.003081522059372458,
0.06743006425594877
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1714437671377583641781473
|
1714437671377583641781473455087623551368599874571319413889116011017924019538625176844257061909659338623431918157446101348199822939691171234631612347310214
|
4600076672444811681503720703514996150945226992816388131806700756083115383158750082787668823512547031951581737847547283665040710391539892061916210390800397
|
[
[
3.51365998837,
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0.217525256365
],
[
0.164025977576,
3.3741992234,
-0.147266494972
],
[
-0.188442481985,
0.0751305639726,
3.33107984725
]
] |
[
[
0,
0,
0
],
[
1.74462174,
1.80137213,
1.70066931
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1004482814948966847666453
|
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| 2025-04-16T16:23:10
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.779487
|
[
[
0,
0,
0
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[
[
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0.011000989872869108,
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0.032020180486939,
0.009871437914301449,
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| 0
| null |
CO_4185893992376584454029425
|
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1004372054659909619367094
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| 2025-04-16T21:52:07
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.721875
|
[
[
0,
0,
0
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[
[
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0.027540224103372826,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1000613263775159377301423
|
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[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1004751854585443981133931
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10047518545854439811339310630117200127145763207337148995369198457886237307559156368644843012358415750994754128330791751808033489897275483908580672524500300
| 2025-04-16T15:18:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.543389
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[
[
0,
0,
0
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[
0,
0,
0
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[
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0.0267298505133773,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7721893947949223939659716
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[
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[
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] |
[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1004817935169426407945085
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| 2025-04-16T18:31:03
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -133.988253
|
[
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0.91097807,
0.43111603
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[
0.08715596,
-0.12900493,
-2.20247105
]
] |
[] | null | null | null | null | null | null | 2.207967
| 1.075839
| null |
CO_1091262414406627791248136
|
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[
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0
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[
0,
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29.2856722207
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[
[
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[
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[
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18.98185829
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[
0.04360251,
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20.00397788
]
] |
[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_111"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1003389112838923536157067
|
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.605169
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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[
-0.008082552773444345,
-0.00026744804189327503,
-0.024162132381304564
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3874852301461766386152017
|
387485230146176638615201789300374553386582598900814307499738448648955966518915702052222822587694541484012051158017285638224257484435591708879853074838627
|
9029588379971700417656805775681414096720185249546871440024201044442787048581060516046953974062823589951258636603549388272879851860415280862749730561803785
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[
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[
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[
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] |
[
[
0,
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0
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[
1.63603251,
1.68180466,
1.65609533
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1003803669377181685985343
|
10038036693771816859853436499531069974094207822064616867483961894839720449683545213889671238891887596594395062965288959673264485066463372632175257753495202
| 2025-04-16T21:29:37
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -19.918703
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
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],
[
0.04397949501631923,
-0.014055174889981505,
-0.6891947099428032
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9505575633397905509360025
|
9505575633397905509360025562525148640503910171031120286955283677607966716452990820123363295538287774033985420069082400463519221059995458529268168377655169
|
415592135724892724483243347547182217900816740214868585518046511493433675003279029107617925346404164192933664912159922526266612181783225911078122923296528
|
[
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[
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[
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] |
[
[
0,
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0
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[
1.19393198,
1.15626321,
2.01152756
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4941753417118285667346209
|
4941753417118285667346209458342129580736095858414644820112498805330704783220263470600578505699395931115968248097963121816660627295519592432416380097609925
| 2025-04-16T17:32:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.788204
|
[
[
0,
0,
0
]
] |
[
[
0.009881261232023857,
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0.009726198864512028
],
[
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],
[
0.009726198864512028,
-0.025397403801659904,
0.016835058357371875
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2615971920831351993962940
|
2615971920831351993962940313708272324757947231608610801957526687488704043010800827522504444972732283770168949220511231578071184814755547821103906231946130
|
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|
[
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0
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[
1.67885049325,
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1.69443163852
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
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|
PO_4947704568926094764013094
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| 2025-04-16T17:24:18
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.787801
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[
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0,
0,
0
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[
[
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CO_1117132810147869132659167
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
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[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_1005672312968376970675195
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| 2025-04-16T20:41:37
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.748232
|
[
[
0,
0,
0
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[
[
0.07149703929206817,
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[
0.009909341038885034,
-0.006777953540833881,
0.05341625265827788
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6142271230669566529606816
|
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|
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
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|
PO_1005945251500650849106274
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| 2025-04-16T17:48:35
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.779244
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[
[
0,
0,
0
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[
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7464408646732098006402099
|
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1006303673368969651889210
|
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| 2025-04-16T17:59:53
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.757117
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[
[
0,
0,
0
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[
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0.022909261634112024,
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0.004942139372900489
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1336713263207636783249609
|
13367132632076367832496096506450715213192598441198481156726925551666642281281933147344167340973268595127712903552503301986848234200299206401575858701685951
|
5954980174025456069912298964061650560577956106859568440771496827946552512097752316475172603776737500424214048270794722335991322731620103669862788519516618
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0
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[
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[
[
0,
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1006362688519048039066834
|
1006362688519048039066834262045532040925753641366833872151069371582368754480276419037811935991790493770276447698892219854206006990774613931070769260085446
| 2025-04-16T21:43:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.767876
|
[
[
0,
0,
0
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[
[
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[
0.009677926933058514,
0.0024862670558830654,
-0.04486030098489131
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_3601307486814228344909444
|
3601307486814228344909444080026852694450816806561564459641096536474246076607917123325122997895031445544769823261602921909331664778944512356347984010033388
|
10934163963485133641153032556030609695482310458763656949689966659038591659016217290403097588706555819718412990327500489415533025223710069585924378091646140
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0
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[
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1005121377368345569913293
|
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| 2025-04-16T21:52:07
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.587369
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
0.02434591963434211,
-0.00439377087933257,
0.02813717956222159
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4792694850808996479221835
|
4792694850808996479221835043869763549161246524112686282303121132431428115628254422045353714832154637579508372273118828201079515850363549489426810191455851
|
7552841447166543676747240168448024399331005378323029839161378347390837030822964842121270389208956990825136257816449651195174779459741312304131918686525642
|
[
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[
0.140188560551,
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[
[
0,
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[
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]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1005367055702294710703163
|
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| 2025-04-16T15:14:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.201351
|
[
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data/MD/3010/MD_5234734523757151295413010.json
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PO_1005333069432692308053093
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| 2025-04-16T18:09:42
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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CO_4017543044736065208263635
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4960716731591992637591343
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| 2025-04-16T18:55:31
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_4640184794889027483209713
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Ta
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A
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| 1
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4964760712328819771735554
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| 2025-04-16T15:44:05
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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[
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| 0
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CO_3068998175001495153588081
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_4964397063862802745800235
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| 2025-04-16T18:39:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.770463
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CO_8069492595165583749886081
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_4966268082462124231396385
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| 2025-04-16T20:51:24
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.236324
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data/MD/3010/MD_5234734523757151295413010.json
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PO_4972183852941870693223408
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta2
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A
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data/MD/2770/MD_9785073725370572482662770.json
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PO_4980663520270840251094020
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| 2025-04-17T17:35:57
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4966989995829556515850984
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| 2025-04-16T15:09:29
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.775025
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CO_1317958584994179950832072
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
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1,
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_4968051941814593690613980
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| 2025-04-16T21:12:41
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.675492
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CO_4138429042798460083809733
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Ta
|
Ta
|
A
|
[
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_1008233990091966115572153
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| 2025-04-16T21:31:28
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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0.020609192414441903,
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CO_1111639311644606939254180
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1008806645389767984286818
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.479647
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[
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CO_5126417235287958984321285
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Ta
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Ta
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A
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[
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[
1
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[
73
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| 1
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[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
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|
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PO_1009080955872560752117329
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -137.050571
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[
0.31815991,
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] |
[] | null | null | null | null | null | null | 0.691513
| 0.361822
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CO_5756428817217068780661339
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0
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[
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[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_110"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
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|
PO_1007841306945514699264126
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| 2025-04-16T19:57:47
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.489041
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[
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0
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-0.0023509411079274396,
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] | null | null | null | null | null | null | 0
| 0
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CO_8963326340260365123018385
|
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[
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[
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"fcc"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
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PO_1008037013988857260586343
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| 2025-04-16T15:44:18
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.748422
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[
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0
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| 0
| null |
CO_7238284296838558364764183
|
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1006609178467920215944753
|
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| 2025-04-16T15:42:26
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.389138
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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[
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[
true,
true,
true
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Ta53
|
Ta
|
A
|
[
"Ta"
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[
1
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
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{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4976610909464363587803586
|
4976610909464363587803586228796102505910113212801412373758514766250092370822595900807823867257239309514760566328058382369189441530027894472224703277983009
| 2025-04-16T18:23:00
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.7337
|
[
[
0,
0,
0
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[
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CO_1136173595346603664642979
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4976114134776554972116294
|
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| 2025-04-16T20:58:52
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.768735
|
[
[
0,
0,
0
]
] |
[
[
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[
0.021584099425139322,
0.032022040943500245,
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| 0
| null |
CO_9275260157975592846172940
|
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|
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[
[
0,
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0
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. Ta PRM2019. ColabFit, 2023. https://doi.org/10.60732/43837a12
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. Ta PRM2019. ColabFit, 2023. https://doi.org/10.60732/43837a12This 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_40zw467dnc6d_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ta PRM2019
Description
This dataset was designed to enable machine-learning of Ta elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
Dataset authors
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevMaterials.4.093802
Original data link
https://gitlab.com/acclab/gap-data/-/tree/master
License
CC-BY-4.0
Number of unique molecular configurations
3773
Number of atoms
45385
Elements included
Ta
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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