Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mg126Zn2
|
Mg63Zn
|
A63B
|
[
30,
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.984375,
0.015625
] | 2 | 128 |
[
[
12.7605600357,
0,
0
],
[
-6.3802814894,
11.0509683079,
0
],
[
0,
0,
20.763999939
]
] |
[
[
0,
0,
0
],
[
0,
0,
10.382
],
[
0,
1.83257,
7.79846
],
[
0,
0,
5.191
],
[
0,
0,
15.573
],
[
-1.58948,
2.749,
0
],
[
-1.5949,
2.76312,
5.191
],
[
-1.58948,
2.749,
10.382
],
[
-1.5949,
2.76312,
15.573
],
[
-3.19004,
5.52554,
0
],
[
-3.19008,
5.52552,
5.191
],
[
-3.19004,
5.52554,
10.382
],
[
-3.19008,
5.52552,
15.573
],
[
-4.79431,
8.29994,
0
],
[
-4.7848,
8.28819,
5.191
],
[
-4.79431,
8.29994,
10.382
],
[
-4.7848,
8.28819,
15.573
],
[
3.17545,
0.00203,
0
],
[
3.19038,
-0.00034,
5.191
],
[
3.17545,
0.00203,
10.382
],
[
3.19038,
-0.00034,
15.573
],
[
1.58948,
2.749,
0
],
[
1.59489,
2.76312,
5.191
],
[
1.58948,
2.749,
10.382
],
[
1.59489,
2.76312,
15.573
],
[
0,
5.52446,
0
],
[
0,
5.52496,
5.191
],
[
0,
5.52446,
10.382
],
[
0,
5.52496,
15.573
],
[
-1.59596,
8.28874,
0
],
[
-1.59552,
8.28849,
5.191
],
[
-1.59596,
8.28874,
10.382
],
[
-1.59552,
8.28849,
15.573
],
[
6.38028,
-0.00012,
0
],
[
6.38028,
-0.00007,
5.191
],
[
6.38028,
-0.00012,
10.382
],
[
6.38028,
-0.00007,
15.573
],
[
4.78476,
2.76248,
0
],
[
4.78513,
2.7627,
5.191
],
[
4.78476,
2.76248,
10.382
],
[
4.78513,
2.7627,
15.573
],
[
3.19003,
5.52554,
0
],
[
3.19008,
5.52552,
5.191
],
[
3.19003,
5.52554,
10.382
],
[
3.19008,
5.52552,
15.573
],
[
1.59595,
8.28874,
0
],
[
1.59552,
8.28849,
5.191
],
[
1.59595,
8.28874,
10.382
],
[
1.59552,
8.28849,
15.573
],
[
9.58511,
0.00203,
0
],
[
9.57018,
-0.00034,
5.191
],
[
9.58511,
0.00203,
10.382
],
[
9.57018,
-0.00034,
15.573
],
[
7.9758,
2.76248,
0
],
[
7.97543,
2.7627,
5.191
],
[
7.9758,
2.76248,
10.382
],
[
7.97543,
2.7627,
15.573
],
[
6.38028,
5.526,
0
],
[
6.38028,
5.52557,
5.191
],
[
6.38028,
5.526,
10.382
],
[
6.38028,
5.52557,
15.573
],
[
4.79431,
8.29994,
0
],
[
4.78479,
8.28819,
5.191
],
[
4.79431,
8.29994,
10.382
],
[
4.78479,
8.28819,
15.573
],
[
0,
1.83257,
2.58354
],
[
0,
1.83257,
12.96554
],
[
0,
1.83257,
18.18046
],
[
-1.5948,
4.60383,
2.59501
],
[
-1.5948,
4.60383,
7.78699
],
[
-1.5948,
4.60383,
12.97701
],
[
-1.5948,
4.60383,
18.16899
],
[
-3.19065,
7.36792,
2.59501
],
[
-3.19065,
7.36792,
7.78699
],
[
-3.19065,
7.36792,
12.97701
],
[
-3.19065,
7.36792,
18.16899
],
[
-4.79323,
10.13468,
2.58354
],
[
-4.79323,
10.13468,
7.79846
],
[
-4.79323,
10.13468,
12.96554
],
[
-4.79323,
10.13468,
18.18046
],
[
3.19119,
1.84243,
2.59616
],
[
3.19119,
1.84243,
7.78584
],
[
3.19119,
1.84243,
12.97815
],
[
3.19119,
1.84243,
18.16784
],
[
1.5948,
4.60383,
2.59501
],
[
1.5948,
4.60383,
7.78699
],
[
1.5948,
4.60383,
12.97701
],
[
1.5948,
4.60383,
18.16899
],
[
0,
7.36731,
2.59527
],
[
0,
7.36731,
7.78673
],
[
0,
7.36731,
12.97727
],
[
0,
7.36731,
18.16873
],
[
-1.59585,
10.13019,
2.59501
],
[
-1.59585,
10.13019,
7.78699
],
[
-1.59585,
10.13019,
12.97701
],
[
-1.59585,
10.13019,
18.16899
],
[
6.38028,
1.84177,
2.5956
],
[
6.38028,
1.84177,
7.7864
],
[
6.38028,
1.84177,
12.9776
],
[
6.38028,
1.84177,
18.1684
],
[
4.78516,
4.6046,
2.5956
],
[
4.78516,
4.6046,
7.7864
],
[
4.78516,
4.6046,
12.9776
],
[
4.78516,
4.6046,
18.1684
],
[
3.19064,
7.36792,
2.59501
],
[
3.19064,
7.36792,
7.78699
],
[
3.19064,
7.36792,
12.97701
],
[
3.19064,
7.36792,
18.16899
],
[
1.59584,
10.13019,
2.59501
],
[
1.59584,
10.13019,
7.78699
],
[
1.59584,
10.13019,
12.97701
],
[
1.59584,
10.13019,
18.16899
],
[
9.56937,
1.84243,
2.59616
],
[
9.56937,
1.84243,
7.78584
],
[
9.56937,
1.84243,
12.97815
],
[
9.56937,
1.84243,
18.16784
],
[
7.9754,
4.6046,
2.5956
],
[
7.9754,
4.6046,
7.7864
],
[
7.9754,
4.6046,
12.9776
],
[
7.9754,
4.6046,
18.1684
],
[
6.38028,
7.3661,
2.59616
],
[
6.38028,
7.3661,
7.78584
],
[
6.38028,
7.3661,
12.97815
],
[
6.38028,
7.3661,
18.16784
],
[
4.79322,
10.13468,
2.58354
],
[
4.79322,
10.13468,
7.79846
],
[
4.79322,
10.13468,
12.96554
],
[
4.79322,
10.13468,
18.18046
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4834082019514525320011448536638611734863646220497169359349235966298334786445617602839886657541920954859761886735790203313515431735531547885811148971506011
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.068128,
0.08605
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.038506,
-0.101201,
0
],
[
0.00986,
-0.002493,
0
],
[
0.038506,
-0.101201,
0
],
[
0.00986,
-0.002493,
0
],
[
0.000085,
0.000049,
0
],
[
0.001014,
0.000586,
0
],
[
0.000085,
0.000049,
0
],
[
0.001014,
0.000586,
0
],
[
-0.06839,
0.083947,
0
],
[
0.002771,
0.009785,
0
],
[
-0.06839,
0.083947,
0
],
[
0.002771,
0.009785,
0
],
[
-0.106896,
0.017254,
0
],
[
-0.007089,
-0.007293,
0
],
[
-0.106896,
0.017254,
0
],
[
-0.007089,
-0.007293,
0
],
[
-0.038506,
-0.101201,
0
],
[
-0.00986,
-0.002493,
0
],
[
-0.038506,
-0.101201,
0
],
[
-0.00986,
-0.002493,
0
],
[
0,
-0.016819,
0
],
[
0,
-0.003108,
0
],
[
0,
-0.016819,
0
],
[
0,
-0.003108,
0
],
[
-0.014566,
0.00841,
0
],
[
-0.002692,
0.001554,
0
],
[
-0.014566,
0.00841,
0
],
[
-0.002692,
0.001554,
0
],
[
0,
-0.000098,
0
],
[
0,
-0.001171,
0
],
[
0,
-0.000098,
0
],
[
0,
-0.001171,
0
],
[
-0.008637,
-0.004987,
0
],
[
-0.000619,
-0.000357,
0
],
[
-0.008637,
-0.004987,
0
],
[
-0.000619,
-0.000357,
0
],
[
-0.000085,
0.000049,
0
],
[
-0.001014,
0.000586,
0
],
[
-0.000085,
0.000049,
0
],
[
-0.001014,
0.000586,
0
],
[
0.014566,
0.00841,
0
],
[
0.002692,
0.001554,
0
],
[
0.014566,
0.00841,
0
],
[
0.002692,
0.001554,
0
],
[
0.106896,
0.017254,
0
],
[
0.007089,
-0.007293,
0
],
[
0.106896,
0.017254,
0
],
[
0.007089,
-0.007293,
0
],
[
0.008637,
-0.004987,
0
],
[
0.000619,
-0.000357,
0
],
[
0.008637,
-0.004987,
0
],
[
0.000619,
-0.000357,
0
],
[
0,
0.009974,
0
],
[
0,
0.000714,
0
],
[
0,
0.009974,
0
],
[
0,
0.000714,
0
],
[
0.06839,
0.083947,
0
],
[
-0.002771,
0.009785,
0
],
[
0.06839,
0.083947,
0
],
[
-0.002771,
0.009785,
0
],
[
0,
-0.068128,
-0.08605
],
[
0,
-0.068128,
-0.08605
],
[
0,
-0.068128,
0.08605
],
[
0.004646,
-0.013039,
-0.008605
],
[
0.004646,
-0.013039,
0.008605
],
[
0.004646,
-0.013039,
-0.008605
],
[
0.004646,
-0.013039,
0.008605
],
[
-0.008969,
0.010543,
-0.008605
],
[
-0.008969,
0.010543,
0.008605
],
[
-0.008969,
0.010543,
-0.008605
],
[
-0.008969,
0.010543,
0.008605
],
[
-0.059,
0.034064,
-0.08605
],
[
-0.059,
0.034064,
0.08605
],
[
-0.059,
0.034064,
-0.08605
],
[
-0.059,
0.034064,
0.08605
],
[
0.009572,
0.005526,
0.006699
],
[
0.009572,
0.005526,
-0.006699
],
[
0.009572,
0.005526,
0.006699
],
[
0.009572,
0.005526,
-0.006699
],
[
-0.004646,
-0.013039,
-0.008605
],
[
-0.004646,
-0.013039,
0.008605
],
[
-0.004646,
-0.013039,
-0.008605
],
[
-0.004646,
-0.013039,
0.008605
],
[
0,
0,
-0.003065
],
[
0,
0,
0.003065
],
[
0,
0,
-0.003065
],
[
0,
0,
0.003065
],
[
-0.013615,
0.002496,
-0.008605
],
[
-0.013615,
0.002496,
0.008605
],
[
-0.013615,
0.002496,
-0.008605
],
[
-0.013615,
0.002496,
0.008605
],
[
0,
-0.000694,
0.000446
],
[
0,
-0.000694,
-0.000446
],
[
0,
-0.000694,
0.000446
],
[
0,
-0.000694,
-0.000446
],
[
-0.000601,
0.000347,
0.000446
],
[
-0.000601,
0.000347,
-0.000446
],
[
-0.000601,
0.000347,
0.000446
],
[
-0.000601,
0.000347,
-0.000446
],
[
0.008969,
0.010543,
-0.008605
],
[
0.008969,
0.010543,
0.008605
],
[
0.008969,
0.010543,
-0.008605
],
[
0.008969,
0.010543,
0.008605
],
[
0.013615,
0.002496,
-0.008605
],
[
0.013615,
0.002496,
0.008605
],
[
0.013615,
0.002496,
-0.008605
],
[
0.013615,
0.002496,
0.008605
],
[
-0.009572,
0.005526,
0.006699
],
[
-0.009572,
0.005526,
-0.006699
],
[
-0.009572,
0.005526,
0.006699
],
[
-0.009572,
0.005526,
-0.006699
],
[
0.000601,
0.000347,
0.000446
],
[
0.000601,
0.000347,
-0.000446
],
[
0.000601,
0.000347,
0.000446
],
[
0.000601,
0.000347,
-0.000446
],
[
0,
-0.011052,
0.006699
],
[
0,
-0.011052,
-0.006699
],
[
0,
-0.011052,
0.006699
],
[
0,
-0.011052,
-0.006699
],
[
0.059,
0.034064,
-0.08605
],
[
0.059,
0.034064,
0.08605
],
[
0.059,
0.034064,
-0.08605
],
[
0.059,
0.034064,
0.08605
]
] | null |
[] | null | null | null | -191.98813 | null | 0.027329 | 0.109754 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "LREAL": "F", "ALAT": "12.7605585642", "NKPTS": "36", "NKDIM": "36", "NBANDS": "208", "NEDOS": "201", "NIONS": "128", "LDIM": "6", "LMDIM": "18", "NPLWV": "987840", "IRMAX": "1", "IRDMAX": "14529", "NGX": "84", "NGY": "84", "NGZ": "140", "NGXF": "168", "NGYF": "168", "NGZF": "280", "SYSTEM": "system_name", "POSCAR": "Mg2", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "-5", "EDIFF": "0.1E-07", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-01", "NSW": "50", "NBLOCK": "1", "KBLOCK": "50", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.1000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "276.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.12E-10", "DEPER": "0.30", "TIME": "0.40", "A": "1.840543", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "3384985695762651472219766309565772581901503451707191317143442854037255047194524743470272246032731214269768251005099866133004041058207991007846974366314098", "id": "MD_3384985695762651472219766"}
|
MD_3384985695762651472219766
| 2024-08-16T15:02:21 |
278561190044902460499536587664112455039264333609294179071203881940881023484014595760600025153621642393529160689007640397766630588505663441004767239423079
|
PO_2785611900449024604995365
|
{"outcar": {"DENC": "-2242.47946931", "E": "-0.00038", "EATOM": "6400.28100202", "EBANDS": "-121.74390501", "EENTRO": "-0.00605717", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7282", "IXMAX": "20", "IXMIN": "-21", "IYMAX": "20", "IYMIN": "-21", "IZMAX": "33", "IZMIN": "-34", "NGX": "168", "NGY": "168", "NGZ": "280", "PSCENC": "292.12675563", "TEWEN": "-4661.40125518", "TOTEN": {"value": -192.0430593, "units": "eV"}, "XCENC": "-6038.41074624"}, "hash": "4137542967595722958857838869472167023271699506066317359247782025311281908497868656062453855506895180946834237368757352412727044586569626793656006796401211", "id": "MD_4137542967595722958857838"}
|
MD_4137542967595722958857838
| null |
[
"Zn__neigh__4th_neigh_c"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 |
8064716887561470815496891163378537862669662217619964990724340613899455071505709719416385507415602126725232044326234850624219006707154172699375655614832463
|
CO_8064716887561470815496891
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg382Zn
|
Mg382Zn
|
A382B
|
[
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.9973890339425587,
0.0026109660574412533
] | 2 | 383 |
[
[
24.6019382477,
-42.6118070097,
0
],
[
-49.2038764954,
0,
0
],
[
0,
0,
-5.1909956932
]
] |
[
[
64.16421,
30.40316,
3.8933
],
[
65.32263,
28.97276,
1.29781
],
[
16.62822,
7.25676,
1.2978
],
[
15.69602,
8.81368,
3.8933
],
[
16.60791,
10.44181,
1.29779
],
[
15.67358,
11.99203,
3.89329
],
[
16.57476,
13.62308,
1.29782
],
[
15.6178,
15.19848,
3.89331
],
[
16.53195,
16.79692,
1.29783
],
[
15.55642,
18.37352,
3.89331
],
[
16.46793,
19.95495,
1.29782
],
[
15.45028,
21.50176,
3.89335
],
[
16.38133,
23.05755,
1.29783
],
[
15.29749,
24.57574,
3.89335
],
[
16.26072,
26.0695,
1.29782
],
[
64.3445,
27.61085,
3.89332
],
[
13.84837,
8.7436,
1.2978
],
[
12.91099,
10.29204,
3.8933
],
[
13.82392,
11.91111,
1.2978
],
[
12.88235,
13.45036,
3.8933
],
[
13.79275,
15.06076,
1.2978
],
[
12.80368,
16.59207,
3.89333
],
[
13.7265,
18.18072,
1.29782
],
[
12.71041,
19.70433,
3.89331
],
[
13.63224,
21.27069,
1.29783
],
[
61.79983,
22.78432,
3.89331
],
[
62.72082,
24.32977,
1.29783
],
[
61.67819,
25.84968,
3.89332
],
[
62.59762,
27.35801,
1.29785
],
[
61.62446,
28.91161,
3.89334
],
[
62.61326,
30.40771,
1.2978
],
[
11.05718,
10.22359,
1.2978
],
[
10.11323,
11.7662,
3.8933
],
[
11.02476,
13.37321,
1.2978
],
[
10.07425,
14.9065,
3.8933
],
[
10.97986,
16.50577,
1.29781
],
[
59.17659,
18.01864,
3.89332
],
[
60.09334,
19.60586,
1.29782
],
[
59.08099,
21.12137,
3.89334
],
[
59.99261,
22.69319,
1.29783
],
[
58.98373,
24.21721,
3.89334
],
[
59.88664,
25.77946,
1.29782
],
[
58.91007,
27.31985,
3.89334
],
[
59.84518,
28.87766,
1.29788
],
[
8.25472,
11.70473,
1.2978
],
[
56.50822,
13.24605,
3.8933
],
[
57.41574,
14.84114,
1.2978
],
[
56.45791,
16.37613,
3.8933
],
[
57.35565,
17.9748,
1.2978
],
[
56.351,
19.4881,
3.89329
],
[
57.26382,
21.08156,
1.29781
],
[
56.26411,
22.60553,
3.89332
],
[
57.17228,
24.18683,
1.29784
],
[
56.19401,
25.73234,
3.89336
],
[
57.11046,
27.30701,
1.29789
],
[
56.16188,
28.86263,
3.89332
],
[
57.09892,
30.42359,
1.29787
],
[
54.64827,
13.19594,
1.29781
],
[
53.69401,
14.74136,
3.89331
],
[
54.59632,
16.32759,
1.29781
],
[
53.63636,
17.87115,
3.89331
],
[
54.53177,
19.47269,
1.29779
],
[
53.54099,
20.99604,
3.89329
],
[
54.45082,
22.59565,
1.29779
],
[
53.48045,
24.13341,
3.89329
],
[
54.37941,
25.71898,
1.29783
],
[
53.43733,
27.27734,
3.89331
],
[
54.34967,
28.85633,
1.29782
],
[
51.83632,
14.70435,
1.29781
],
[
50.88194,
16.25746,
3.89331
],
[
51.78039,
17.83926,
1.29781
],
[
50.82405,
19.39464,
3.89331
],
[
51.71497,
20.99306,
1.2978
],
[
50.7556,
22.52832,
3.8933
],
[
51.65116,
24.12689,
1.2978
],
[
50.71533,
25.68345,
3.89331
],
[
51.60687,
27.27271,
1.2978
],
[
50.69393,
28.84358,
3.89331
],
[
51.59409,
30.42273,
1.29782
],
[
49.02902,
16.23237,
1.29781
],
[
48.07811,
17.79431,
3.89332
],
[
48.9754,
19.37554,
1.29781
],
[
48.02634,
20.9418,
3.89332
],
[
48.92159,
22.52234,
1.29782
],
[
47.97881,
24.09456,
3.89332
],
[
48.8758,
25.67598,
1.29782
],
[
47.94429,
27.25423,
3.89332
],
[
48.8488,
28.8369,
1.29782
],
[
46.23088,
17.77836,
1.29782
],
[
45.28557,
19.34849,
3.89332
],
[
46.18427,
20.93097,
1.29782
],
[
45.24342,
22.50551,
3.89332
],
[
46.14292,
24.08851,
1.29782
],
[
45.20986,
25.66774,
3.89332
],
[
46.11377,
27.25177,
1.29782
],
[
45.191,
28.83459,
3.89332
],
[
46.10317,
30.41897,
1.29782
],
[
65.33883,
31.80564,
1.29778
],
[
64.40606,
33.19229,
3.89328
],
[
65.51878,
34.72868,
1.29779
],
[
64.5726,
36.24389,
3.8933
],
[
65.6291,
37.77664,
1.2978
],
[
64.70112,
39.33937,
3.89329
],
[
65.70357,
40.90281,
1.29781
],
[
64.78453,
42.4818,
3.8933
],
[
41.15671,
1.44812,
1.2978
],
[
40.22922,
3.04004,
3.89329
],
[
41.19456,
4.6229,
1.29779
],
[
40.27551,
6.2341,
3.89329
],
[
41.20985,
7.7843,
1.29779
],
[
40.29796,
9.41244,
3.8933
],
[
41.23016,
10.96926,
1.2978
],
[
61.64793,
31.92593,
3.89329
],
[
62.64078,
33.46315,
1.29779
],
[
61.72334,
34.98037,
3.89331
],
[
62.77189,
36.49526,
1.2978
],
[
61.84496,
38.04323,
3.89331
],
[
62.87383,
39.56161,
1.2978
],
[
61.94403,
41.12907,
3.89332
],
[
38.35324,
0.05017,
1.2978
],
[
37.41725,
1.63382,
3.89331
],
[
38.40534,
3.17607,
1.2978
],
[
37.48428,
4.77577,
3.8933
],
[
38.42586,
6.315,
1.2978
],
[
37.51293,
7.93408,
3.8933
],
[
38.45031,
9.48251,
1.2978
],
[
58.89088,
30.42517,
3.89334
],
[
59.86266,
31.96027,
1.29781
],
[
58.93299,
33.5237,
3.89337
],
[
59.92561,
35.05578,
1.29783
],
[
59.01525,
36.61734,
3.89333
],
[
60.03184,
38.14199,
1.29782
],
[
59.10716,
39.71239,
3.89334
],
[
60.12143,
41.23314,
1.29784
],
[
34.58967,
0.20477,
3.89334
],
[
35.59388,
1.72427,
1.29782
],
[
34.67619,
3.31961,
3.8933
],
[
35.6267,
4.8529,
1.2978
],
[
34.71517,
6.45991,
3.8933
],
[
35.65912,
8.00251,
1.2978
],
[
56.16814,
31.98925,
3.89333
],
[
57.13188,
33.53694,
1.29783
],
[
56.2103,
35.11309,
3.89334
],
[
57.20293,
36.65352,
1.29783
],
[
56.28434,
38.23182,
3.89337
],
[
57.28807,
39.75718,
1.2979
],
[
56.36334,
41.34718,
3.89335
],
[
32.76763,
0.25212,
1.29791
],
[
31.85597,
1.84998,
3.8933
],
[
32.8138,
3.38497,
1.2978
],
[
31.90628,
4.98007,
3.8933
],
[
32.85666,
6.52138,
1.2978
],
[
53.42389,
30.426,
3.89332
],
[
54.35848,
31.99061,
1.29782
],
[
53.44301,
33.57065,
3.89334
],
[
54.39619,
35.12404,
1.29785
],
[
53.49183,
36.70799,
3.89344
],
[
54.47041,
38.24374,
1.29788
],
[
53.55121,
39.84225,
3.89334
],
[
54.54114,
41.36676,
1.29782
],
[
29.03442,
0.35496,
3.89331
],
[
29.99438,
1.89853,
1.29781
],
[
29.09207,
3.48475,
3.89331
],
[
30.04633,
5.03017,
1.29781
],
[
50.69391,
32.00319,
3.89331
],
[
51.61282,
33.57068,
1.29781
],
[
50.71849,
35.15921,
3.89331
],
[
51.65942,
36.71319,
1.29783
],
[
50.76088,
38.31085,
3.89331
],
[
51.7216,
39.84586,
1.29782
],
[
50.82405,
41.44328,
3.89331
],
[
27.17846,
0.38687,
1.29781
],
[
26.28,
1.96864,
3.89331
],
[
27.23438,
3.52177,
1.29781
],
[
47.93153,
30.41897,
3.89332
],
[
48.8488,
32.00103,
1.29782
],
[
47.94429,
33.5837,
3.89332
],
[
48.8758,
35.16195,
1.29782
],
[
47.97881,
36.74336,
3.89332
],
[
48.92159,
38.31558,
1.29782
],
[
48.02635,
39.89613,
3.89332
],
[
48.97541,
41.46239,
1.29781
],
[
23.47617,
0.43181,
3.89332
],
[
24.42709,
1.99374,
1.29781
],
[
45.191,
32.00333,
3.89332
],
[
46.11376,
33.58615,
1.29782
],
[
45.20985,
35.17019,
3.89332
],
[
46.14292,
36.74941,
1.29782
],
[
45.24342,
38.33241,
3.89332
],
[
46.18427,
39.90696,
1.29782
],
[
45.28557,
41.48943,
3.89332
],
[
21.62894,
0.44775,
1.29782
],
[
37.5472,
15.94329,
3.89332
],
[
38.44369,
17.56337,
1.29782
],
[
37.50059,
19.17104,
3.89332
],
[
38.40155,
20.78664,
1.29782
],
[
37.45925,
22.39378,
3.89332
],
[
38.36798,
24.0047,
1.29782
],
[
37.43009,
25.61081,
3.89332
],
[
38.34913,
27.21812,
1.29782
],
[
34.81995,
14.29928,
3.89331
],
[
35.71084,
15.92734,
1.29782
],
[
34.76632,
17.53632,
3.89331
],
[
35.65907,
19.16021,
1.29782
],
[
34.71251,
20.76981,
3.89332
],
[
35.61154,
22.38773,
1.29782
],
[
34.66673,
23.99646,
3.89332
],
[
35.57702,
25.60834,
1.29782
],
[
34.63973,
27.21582,
3.89332
],
[
35.56425,
28.82388,
1.29782
],
[
32.10165,
12.6371,
3.89331
],
[
32.98907,
14.27418,
1.29781
],
[
32.04572,
15.8824,
3.89331
],
[
32.93118,
17.51721,
1.29781
],
[
31.99957,
19.12727,
3.89332
],
[
32.85446,
20.74683,
1.29783
],
[
31.93483,
22.35982,
3.89336
],
[
32.7998,
23.98484,
1.29793
],
[
31.88359,
25.59534,
3.89337
],
[
32.7677,
27.21311,
1.29789
],
[
29.3882,
10.95531,
3.89331
],
[
30.27574,
12.60009,
1.29781
],
[
29.33624,
14.20406,
3.89331
],
[
30.21808,
15.85049,
1.29781
],
[
29.28345,
17.46244,
3.89332
],
[
30.13971,
19.09344,
1.29784
],
[
29.21395,
20.70735,
3.8934
],
[
30.0605,
22.3468,
1.29791
],
[
29.1439,
23.9557,
3.89336
],
[
30.01452,
25.58931,
1.29784
],
[
29.09196,
27.20613,
3.89331
],
[
29.99216,
28.82811,
1.29781
],
[
26.673,
9.25652,
3.8933
],
[
27.56454,
10.9052,
1.2978
],
[
26.63015,
12.5003,
3.8933
],
[
27.51423,
14.15552,
1.2978
],
[
26.57788,
15.76504,
3.89332
],
[
27.43592,
17.39728,
1.29782
],
[
26.51795,
19.01695,
3.89336
],
[
27.35594,
20.66705,
1.29786
],
[
26.44054,
22.27999,
3.89335
],
[
27.27871,
23.94115,
1.2979
],
[
26.35789,
25.55981,
3.89334
],
[
27.22528,
27.20083,
1.29782
],
[
23.94999,
7.54745,
3.8933
],
[
24.84784,
9.19505,
1.2978
],
[
23.91756,
10.77805,
3.8933
],
[
24.80887,
12.43495,
1.2978
],
[
23.87279,
14.03844,
3.89331
],
[
24.7397,
15.66716,
1.29786
],
[
23.82792,
17.29147,
3.89334
],
[
24.66537,
18.93964,
1.29784
],
[
23.75759,
20.55876,
3.89333
],
[
24.57793,
22.22602,
1.29783
],
[
23.67073,
23.85323,
3.89332
],
[
24.48766,
25.52391,
1.29783
],
[
23.57993,
27.16813,
3.8933
],
[
24.43996,
28.82021,
1.29781
],
[
21.21569,
5.83725,
3.8933
],
[
22.12013,
7.47901,
1.2978
],
[
21.19124,
9.05015,
3.8933
],
[
22.09148,
10.7009,
1.2978
],
[
21.15443,
12.29467,
3.89329
],
[
22.04385,
13.91687,
1.2978
],
[
21.12566,
15.54585,
3.89332
],
[
21.98575,
17.17283,
1.29786
],
[
21.07311,
18.79901,
3.89333
],
[
21.91194,
20.44835,
1.29783
],
[
20.98985,
22.089,
3.89331
],
[
21.82627,
23.74832,
1.29781
],
[
20.8982,
25.42376,
3.8933
],
[
21.71524,
27.11187,
1.2978
],
[
19.37968,
5.76718,
1.2978
],
[
18.44973,
7.32924,
3.89329
],
[
19.35723,
8.96923,
1.29779
],
[
18.42595,
10.52638,
3.89329
],
[
19.33711,
12.16549,
1.29779
],
[
18.40098,
13.77246,
3.8933
],
[
19.29494,
15.39324,
1.29781
],
[
18.36349,
17.01282,
3.89331
],
[
19.24107,
18.62823,
1.29782
],
[
18.29796,
20.26967,
3.89331
],
[
19.18122,
21.89202,
1.29781
],
[
18.20501,
23.57649,
3.89331
],
[
19.12274,
25.21094,
1.29782
],
[
18.11048,
26.97044,
3.89333
],
[
19.05629,
28.74184,
1.29783
],
[
37.41949,
28.82388,
3.89332
],
[
38.34913,
30.42967,
1.29782
],
[
37.43009,
32.03697,
3.89332
],
[
38.36798,
33.64309,
1.29782
],
[
37.45925,
35.254,
3.89332
],
[
38.40155,
36.86114,
1.29782
],
[
37.50059,
38.47674,
3.89332
],
[
38.44369,
40.08441,
1.29782
],
[
37.54721,
41.70449,
3.89332
],
[
34.63973,
30.43196,
3.89332
],
[
35.57702,
32.03944,
1.29782
],
[
34.66673,
33.65133,
3.89332
],
[
35.61154,
35.26006,
1.29782
],
[
34.71251,
36.87797,
3.89332
],
[
35.65907,
38.48758,
1.29782
],
[
34.76632,
40.11147,
3.89331
],
[
35.71083,
41.72044,
1.29782
],
[
10.21801,
0.73669,
3.89331
],
[
31.86168,
28.82661,
3.89333
],
[
32.76591,
30.44039,
1.29782
],
[
31.87796,
32.05814,
3.89333
],
[
32.79818,
33.66771,
1.29786
],
[
31.92534,
35.2895,
3.89341
],
[
32.85058,
36.89903,
1.29796
],
[
31.99222,
38.51979,
3.89336
],
[
32.93118,
40.13058,
1.29781
],
[
32.04572,
41.76538,
3.89331
],
[
8.38713,
0.7618,
1.29781
],
[
7.49971,
2.39886,
3.89331
],
[
29.08516,
30.44715,
3.89331
],
[
30.0056,
32.06368,
1.29784
],
[
29.12415,
33.69351,
3.89334
],
[
30.05059,
35.30045,
1.29789
],
[
29.19594,
36.93652,
3.89333
],
[
30.1282,
38.5502,
1.29783
],
[
29.27416,
40.18505,
3.89331
],
[
30.21808,
41.79728,
1.29781
],
[
4.7343,
0.83191,
3.89331
],
[
5.6738,
2.43588,
1.29781
],
[
4.78626,
4.08067,
3.89331
],
[
26.31451,
28.82586,
3.89331
],
[
27.21853,
30.45178,
1.29781
],
[
26.33257,
32.08843,
3.89333
],
[
27.25868,
33.70813,
1.29782
],
[
26.40416,
35.35925,
3.89331
],
[
27.33379,
36.9702,
1.29782
],
[
26.49742,
38.62462,
3.89331
],
[
27.42309,
40.24397,
1.2978
],
[
26.56933,
41.87904,
3.8933
],
[
2.9123,
0.88045,
1.2978
],
[
2.02821,
2.53568,
3.8933
],
[
2.96261,
4.13077,
1.2978
],
[
51.27494,
5.77947,
3.8933
],
[
23.55673,
30.47055,
3.89334
],
[
24.46099,
32.11287,
1.29789
],
[
23.61266,
33.77127,
3.89337
],
[
24.53507,
35.40177,
1.29788
],
[
23.71842,
37.07583,
3.89333
],
[
24.63893,
38.69396,
1.29784
],
[
23.80778,
40.35154,
3.89333
],
[
24.73187,
41.97254,
1.29781
],
[
48.46748,
0.9908,
3.89331
],
[
49.41081,
2.60102,
1.2978
],
[
48.5195,
4.25794,
3.8933
],
[
49.44978,
5.84092,
1.2978
],
[
48.55193,
7.48853,
3.8933
],
[
20.79169,
28.81804,
3.8933
],
[
21.69697,
30.48928,
1.2978
],
[
20.79737,
32.14746,
3.8933
],
[
21.7568,
33.84992,
1.29783
],
[
20.93771,
35.52684,
3.89336
],
[
21.87573,
37.17882,
1.29783
],
[
70.2437,
38.83701,
3.89333
],
[
71.17239,
40.46386,
1.29784
],
[
70.31017,
42.10173,
3.89333
],
[
46.63902,
1.11325,
1.29782
],
[
45.74983,
2.72791,
3.8933
],
[
46.69342,
4.33507,
1.2978
],
[
45.79318,
5.98582,
3.8933
],
[
46.72207,
7.55696,
1.2978
],
[
45.81762,
9.19871,
3.8933
],
[
17.83374,
30.48451,
3.89329
],
[
19.05178,
32.30579,
1.29781
],
[
67.34386,
34.01447,
3.89336
],
[
68.35109,
35.73769,
1.29781
],
[
67.45417,
37.367,
3.89331
],
[
68.42424,
39.01926,
1.29786
],
[
67.53675,
40.63904,
3.89334
],
[
68.48316,
42.26236,
1.29783
],
[
42.9826,
1.25117,
3.89332
],
[
43.9283,
2.87409,
1.29779
],
[
43.01241,
4.47506,
3.89329
],
[
43.95917,
6.06674,
1.29779
],
[
43.05167,
7.70672,
3.89329
],
[
43.98162,
9.2688,
1.2978
],
[
43.07199,
10.9021,
3.8933
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12179341318001331530958996291262342390243368866382832663849161199358025931565562496996833594934510565647506440663632158586433902475197644051475988100773670
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.003413,
0.001765,
0.000204
],
[
-0.003275,
0.013684,
0.000074
],
[
0.031539,
0.061126,
-0.000008
],
[
-0.082048,
-0.079555,
-0.000018
],
[
0.007117,
0.030588,
-0.000007
],
[
-0.046412,
0.035913,
0.000092
],
[
-0.000657,
0.001138,
-0.000055
],
[
-0.000375,
0.001576,
0.000001
],
[
-0.00143,
0.002239,
-0.000081
],
[
-0.000073,
0.002758,
-0.000001
],
[
-0.000516,
0.002542,
-0.000004
],
[
0.000949,
0.003938,
0.000059
],
[
0.001589,
0.005012,
0.000001
],
[
0.002918,
0.003547,
-0.000076
],
[
0.002603,
-0.002083,
0.000004
],
[
0.000658,
0.002669,
-0.000013
],
[
0.069586,
0.027785,
-0.000006
],
[
-0.062914,
-0.096576,
-0.000018
],
[
0.041735,
0.026528,
-0.000005
],
[
-0.051305,
-0.001792,
-0.000011
],
[
-0.000427,
0.00118,
0.000014
],
[
0.00011,
0.001283,
-0.000096
],
[
-0.000522,
0.001689,
-0.000017
],
[
0.000231,
0.002865,
0
],
[
0.000756,
0.002208,
-0.000035
],
[
0.001314,
0.001877,
0.000022
],
[
0.002807,
0.00158,
-0.000025
],
[
0.001836,
0.001535,
-0.000003
],
[
0.00024,
0.001067,
-0.000116
],
[
0.000355,
-0.000239,
-0.000007
],
[
-0.000309,
0.000469,
0.000021
],
[
0.070576,
0.019836,
-0.000007
],
[
-0.067227,
-0.121429,
-0.000019
],
[
0.05484,
0.033663,
0.000041
],
[
-0.068366,
-0.029767,
-0.000013
],
[
-0.000141,
0.000385,
0.000023
],
[
0.000076,
0.000957,
0.000037
],
[
0.000051,
0.0007,
0.000007
],
[
0.000598,
0.001357,
-0.0001
],
[
0.001607,
0.000639,
-0.000007
],
[
0.001451,
0.000422,
-0.000083
],
[
0.002189,
0.000595,
0.000012
],
[
0.001479,
-0.000088,
0.000027
],
[
0.000525,
-0.000637,
-0.000159
],
[
0.068572,
0.008349,
-0.000009
],
[
-0.077074,
-0.142176,
-0.000022
],
[
0.052879,
0.055946,
-0.000008
],
[
-0.070959,
-0.037929,
-0.000026
],
[
-0.000052,
0.000147,
0.000012
],
[
0.000101,
0.000623,
0.000036
],
[
0.000824,
0.000427,
0.000013
],
[
0.000772,
0.000503,
-0.000045
],
[
0.00162,
0.000022,
0.0001
],
[
0.001283,
0.000113,
-0.000061
],
[
0.002226,
-0.00002,
-0.000197
],
[
0.001385,
-0.000143,
0.000067
],
[
0.00113,
-0.000255,
0.00003
],
[
0.065188,
-0.000518,
-0.00001
],
[
-0.075678,
-0.159293,
0.000089
],
[
0.062776,
0.079019,
-0.000009
],
[
-0.063572,
-0.030399,
-0.000037
],
[
0.000101,
0.000201,
0
],
[
0.000263,
0.00039,
0.000007
],
[
0.000717,
0.000292,
0.000012
],
[
0.000699,
0.000829,
0.000019
],
[
0.001654,
0.000022,
-0.000034
],
[
0.001425,
0.000291,
-0.000009
],
[
0.001578,
-0.000214,
-0.000025
],
[
0.053715,
0.000159,
-0.000012
],
[
-0.073996,
-0.165457,
-0.000027
],
[
0.051302,
0.087517,
-0.000012
],
[
-0.003516,
-0.026615,
-0.000033
],
[
0.000151,
0.000197,
-0.000016
],
[
0.00028,
0.000389,
-0.000008
],
[
0.000547,
0.000327,
-0.000002
],
[
0.000473,
0.000494,
-0.000047
],
[
0.000884,
0.000124,
0.00001
],
[
0.000695,
0.000005,
-0.000024
],
[
0.000906,
-0.000196,
-0.000015
],
[
0.053898,
0.020303,
-0.000014
],
[
-0.098046,
-0.179256,
-0.000029
],
[
0.050296,
0.058169,
-0.000015
],
[
0.048472,
-0.005043,
-0.000028
],
[
0.003586,
0.053725,
-0.000026
],
[
0.065741,
-0.016667,
-0.000029
],
[
-0.016909,
0.013171,
-0.000014
],
[
0.086215,
-0.000994,
-0.000028
],
[
-0.006823,
0.010382,
-0.000017
],
[
0.08829,
0.112878,
-0.000016
],
[
0.154742,
-0.042563,
0.00017
],
[
-0.166293,
-0.003625,
-0.000016
],
[
0.051592,
-0.012241,
-0.000026
],
[
-0.154205,
0.005038,
-0.000015
],
[
0.033104,
-0.013774,
0.000163
],
[
-0.166103,
0.006441,
-0.000016
],
[
0.01861,
0.003458,
-0.000026
],
[
-0.16968,
-0.001233,
-0.000016
],
[
-0.00537,
-0.008222,
-0.000008
],
[
-0.002386,
0.000938,
0.000181
],
[
0.000164,
0.003818,
0.000039
],
[
0.000071,
-0.000986,
-0.000016
],
[
0.000025,
-0.002683,
-0.000003
],
[
0.000087,
-0.001725,
0.000005
],
[
-0.000085,
-0.002102,
-0.000006
],
[
0.000086,
-0.001852,
0
],
[
-0.000307,
-0.001532,
0.000018
],
[
0.000015,
-0.001004,
-0.000009
],
[
-0.000169,
-0.000623,
0
],
[
-0.053447,
-0.059179,
-0.000019
],
[
0.031105,
-0.009589,
-0.000003
],
[
-0.058737,
0.109704,
-0.000019
],
[
0.144642,
-0.125253,
-0.000005
],
[
-0.000956,
0.000874,
0.000067
],
[
-0.002031,
0.000237,
0.000025
],
[
-0.000157,
-0.000118,
-0.000042
],
[
0.000257,
-0.000407,
0.000002
],
[
-0.000169,
-0.000903,
-0.000036
],
[
0.000067,
-0.000912,
0.000026
],
[
0.000259,
-0.001295,
-0.000051
],
[
-0.000392,
-0.00103,
0.000005
],
[
0.000211,
-0.001145,
-0.000032
],
[
-0.000128,
-0.000502,
-0.000016
],
[
-0.047765,
0.00406,
-0.000009
],
[
0.052801,
-0.007105,
-0.000005
],
[
-0.059847,
0.097647,
-0.000018
],
[
0.066902,
-0.032572,
-0.000006
],
[
0.000784,
-0.000278,
0.000004
],
[
-0.000673,
0.000474,
0.000028
],
[
0.000221,
-0.000006,
-0.000043
],
[
0.000243,
-0.000135,
0.000004
],
[
0.000226,
-0.000206,
-0.000042
],
[
0.000244,
-0.000289,
-0.000011
],
[
0.000032,
-0.000517,
0.000009
],
[
-0.000313,
-0.00092,
0.000038
],
[
0.000014,
-0.000384,
0.000006
],
[
-0.00009,
-0.000345,
-0.000018
],
[
-0.05848,
0.023071,
-0.000006
],
[
0.052109,
-0.034127,
-0.000006
],
[
-0.074041,
0.11693,
-0.000019
],
[
0.067835,
-0.007005,
-0.000007
],
[
0.001252,
-0.000514,
0.000093
],
[
0.000761,
-0.000345,
0.000081
],
[
0.000753,
-0.000507,
0.000139
],
[
0.000443,
-0.00018,
0.000014
],
[
0.000714,
-0.000547,
-0.000058
],
[
0.000109,
-0.000282,
0.000002
],
[
-0.000009,
-0.000339,
0.00003
],
[
-0.000053,
-0.000392,
-0.000263
],
[
-0.059486,
0.023151,
0.00007
],
[
0.06386,
-0.05085,
-0.000012
],
[
-0.076107,
0.146892,
-0.00002
],
[
0.052926,
0.014864,
-0.000009
],
[
0.001083,
-0.000344,
-0.000044
],
[
0.001242,
-0.000583,
0.000115
],
[
0.001271,
-0.000859,
-0.000093
],
[
0.000815,
-0.000445,
0.00019
],
[
0.000886,
-0.000784,
-0.000113
],
[
0.00035,
-0.000272,
-0.000032
],
[
0.000355,
-0.000749,
-0.000037
],
[
-0.000047,
-0.000174,
0.000003
],
[
-0.053807,
0.021772,
-0.000015
],
[
0.061937,
-0.076872,
-0.000012
],
[
-0.077221,
0.162705,
-0.000023
],
[
0.043997,
0.042028,
0.000142
],
[
0.000701,
-0.000277,
-0.000022
],
[
0.000761,
-0.000664,
0.00001
],
[
0.000447,
-0.000507,
0.00001
],
[
0.000469,
-0.000354,
0.000032
],
[
0.000299,
-0.000429,
0.000008
],
[
0.000407,
-0.000284,
-0.000023
],
[
0.005925,
0.020391,
-0.000019
],
[
0.050225,
-0.083572,
-0.000012
],
[
-0.073999,
0.167516,
-0.000025
],
[
0.028623,
0.045721,
-0.000013
],
[
0.09557,
0.006149,
-0.000029
],
[
-0.006003,
-0.004115,
-0.000015
],
[
0.086099,
0.00466,
0.00016
],
[
-0.010454,
-0.012077,
-0.000022
],
[
0.0683,
0.01785,
-0.000027
],
[
0.013578,
-0.054192,
-0.000019
],
[
0.051411,
0.003965,
0.000294
],
[
0.050657,
-0.052707,
0.000078
],
[
-0.102244,
0.177692,
-0.00003
],
[
0.019808,
0.043064,
-0.000014
],
[
0.019205,
-0.000857,
-0.000026
],
[
-0.163844,
-0.007529,
0.000079
],
[
0.031415,
0.010802,
-0.000027
],
[
-0.1519,
-0.004398,
-0.000015
],
[
0.04814,
0.008795,
-0.000026
],
[
-0.165238,
0.006819,
-0.000016
],
[
0.156503,
0.041298,
-0.000025
],
[
0.067861,
-0.074657,
-0.000015
],
[
-0.082402,
0.18426,
-0.000024
],
[
-0.194789,
0.03432,
-0.000016
],
[
0.152731,
-0.000772,
-0.000028
],
[
-0.094625,
0.018083,
-0.000016
],
[
0.123256,
0.009967,
-0.000026
],
[
-0.079777,
0.010504,
-0.000017
],
[
0.12088,
0.004601,
-0.000026
],
[
-0.077514,
0.007965,
-0.000016
],
[
-0.023769,
0.088565,
-0.000023
],
[
0.06518,
-0.103082,
-0.000014
],
[
-0.005135,
0.045075,
-0.000026
],
[
-0.072298,
0.009371,
-0.000014
],
[
0.028502,
0.020831,
-0.000012
],
[
-0.08871,
-0.006785,
-0.000016
],
[
0.047311,
-0.012168,
0.00007
],
[
-0.084282,
-0.001657,
0.000161
],
[
0.036278,
-0.001071,
0.000035
],
[
-0.08796,
0.000411,
-0.000016
],
[
0.000188,
0.083135,
0.000052
],
[
0.046801,
-0.0929,
-0.000012
],
[
-0.000337,
0.058928,
-0.000024
],
[
-0.051332,
-0.027274,
-0.000011
],
[
-0.000208,
-0.000024,
0.000002
],
[
-0.000233,
-0.000002,
0.000126
],
[
-0.00041,
-0.000013,
0.000173
],
[
-0.000157,
0.000018,
0.000009
],
[
-0.000249,
0.000044,
0.000004
],
[
-0.000287,
0.000076,
0.000014
],
[
0.018586,
0.059845,
-0.000019
],
[
0.05233,
-0.104356,
-0.00001
],
[
-0.015095,
0.066073,
-0.000023
],
[
-0.011846,
-0.035827,
-0.000002
],
[
-0.000334,
-0.000097,
-0.000015
],
[
-0.00024,
0.000019,
-0.000008
],
[
-0.000502,
-0.000154,
-0.000135
],
[
-0.00038,
0.000109,
0.000002
],
[
-0.000443,
0.000164,
0.000002
],
[
-0.0003,
0.000134,
-0.000015
],
[
-0.000525,
0.00012,
0.000004
],
[
-0.000307,
0.000149,
0.000002
],
[
0.039216,
0.043058,
0.000114
],
[
0.07984,
-0.111873,
-0.000007
],
[
-0.014784,
0.080199,
-0.000022
],
[
-0.017507,
-0.044997,
0.000006
],
[
-0.000518,
-0.000079,
-0.000009
],
[
-0.000318,
-0.000032,
-0.000001
],
[
-0.000539,
-0.000098,
-0.000094
],
[
-0.000346,
0.0001,
-0.000006
],
[
-0.000228,
0.000127,
-0.000015
],
[
-0.000554,
0.000434,
-0.00001
],
[
-0.000687,
0.000404,
-0.000006
],
[
-0.000648,
0.000511,
0.000164
],
[
0.046102,
0.051224,
-0.000016
],
[
0.090468,
-0.125095,
-0.000006
],
[
-0.039512,
0.083354,
-0.000018
],
[
-0.022162,
-0.054313,
0.000007
],
[
-0.000496,
-0.000024,
-0.000006
],
[
-0.000639,
0.000148,
-0.000124
],
[
-0.000719,
0.000119,
-0.000015
],
[
-0.00037,
0.000003,
-0.000008
],
[
-0.000385,
0.000184,
0
],
[
-0.000218,
0.000165,
-0.000025
],
[
0.000038,
0.000073,
-0.000009
],
[
-0.000831,
0.000785,
-0.000048
],
[
-0.001222,
0.00029,
0.000008
],
[
-0.001024,
0.00006,
0.000001
],
[
0.005929,
0.098233,
-0.000015
],
[
0.09992,
-0.157954,
-0.000005
],
[
-0.014387,
0.083994,
-0.000017
],
[
0.015515,
-0.020381,
-0.000004
],
[
-0.000284,
0.00001,
-0.000004
],
[
-0.000645,
0.000269,
0.000003
],
[
-0.000807,
0.00019,
-0.000019
],
[
-0.000893,
0.00023,
-0.000106
],
[
-0.000614,
0.000183,
-0.000028
],
[
-0.000215,
-0.000026,
-0.00003
],
[
0.000299,
-0.000193,
-0.000013
],
[
0.000323,
-0.000338,
-0.000016
],
[
0.000328,
-0.000644,
0.000002
],
[
-0.00118,
-0.000151,
-0.000008
],
[
0.155019,
0.123342,
-0.000005
],
[
-0.023389,
-0.102163,
-0.000015
],
[
0.050872,
0.019115,
-0.000003
],
[
0.001875,
0.076018,
0.00015
],
[
-0.000432,
0.000606,
0.000091
],
[
-0.000452,
0.000226,
-0.000002
],
[
-0.00118,
0.00087,
-0.000011
],
[
-0.000953,
0.000556,
0.000079
],
[
-0.000905,
0.000615,
-0.000018
],
[
-0.000175,
0.000385,
-0.000018
],
[
0.000502,
-0.000189,
-0.000012
],
[
0.001332,
-0.001121,
0.000008
],
[
-0.000903,
-0.001552,
0.000228
],
[
0.000252,
-0.003586,
-0.000026
],
[
-0.00287,
-0.003862,
-0.00007
],
[
0.119689,
-0.001388,
-0.000027
],
[
-0.079135,
-0.010159,
0.000124
],
[
0.119443,
-0.004655,
-0.000026
],
[
-0.082832,
-0.006746,
-0.000016
],
[
0.12454,
-0.005642,
-0.000026
],
[
-0.093721,
-0.02252,
0.000143
],
[
0.15276,
-0.002639,
-0.000027
],
[
-0.190234,
-0.027979,
0.000149
],
[
-0.086627,
-0.193765,
-0.000025
],
[
0.031788,
0.00675,
-0.000021
],
[
-0.088612,
-0.00032,
-0.000014
],
[
0.032234,
0.01623,
0.000012
],
[
-0.090282,
0.010496,
-0.00002
],
[
0.017223,
-0.024127,
0.000095
],
[
-0.073376,
-0.017867,
-0.000017
],
[
-0.018306,
-0.039223,
-0.000029
],
[
0.061637,
0.106336,
-0.000012
],
[
-0.03075,
-0.106887,
0.000027
],
[
-0.0003,
0.000098,
-0.000001
],
[
-0.00037,
0.000133,
0.000038
],
[
-0.000494,
0.000112,
-0.000008
],
[
-0.00029,
0.000245,
0.000001
],
[
-0.000626,
0.000036,
-0.000081
],
[
-0.000346,
0.000063,
-0.0002
],
[
-0.000583,
-0.000033,
-0.000034
],
[
-0.056649,
0.023162,
0.000209
],
[
-0.002602,
-0.063421,
-0.000025
],
[
0.051646,
0.08898,
0.000341
],
[
-0.011508,
-0.09755,
-0.00002
],
[
-0.001696,
0.000071,
0.000063
],
[
-0.000653,
0.000014,
-0.000061
],
[
-0.001168,
-0.000171,
-0.000009
],
[
-0.000831,
-0.000266,
-0.000125
],
[
-0.001346,
-0.0004,
-0.000009
],
[
-0.000833,
-0.000368,
-0.000011
],
[
-0.00103,
-0.000233,
-0.000001
],
[
-0.024021,
0.028613,
-0.000013
],
[
-0.022069,
-0.066325,
-0.000023
],
[
0.051745,
0.103412,
-0.000011
],
[
0,
-0.087846,
0.000107
],
[
-0.001084,
0.000071,
-0.000001
],
[
-0.000651,
-0.000106,
0.000002
],
[
-0.001582,
-0.000634,
-0.000017
],
[
-0.001532,
-0.000788,
-0.000002
],
[
-0.002303,
-0.001377,
0.000029
],
[
-0.002058,
-0.001482,
-0.00001
],
[
-0.0018,
-0.000924,
0.000007
],
[
-0.001059,
-0.0007,
-0.000001
],
[
-0.000677,
-0.000232,
-0.000011
],
[
-0.031672,
0.037359,
-0.000009
],
[
-0.027358,
-0.085841,
-0.000021
],
[
0.069585,
0.116314,
-0.000008
],
[
0.01978,
-0.085325,
-0.000018
],
[
-0.002699,
-0.000857,
-0.000063
],
[
-0.001627,
-0.001348,
-0.000142
],
[
-0.003841,
-0.002663,
-0.000061
],
[
-0.002379,
-0.002273,
-0.00014
],
[
-0.001648,
-0.001704,
0.000081
],
[
-0.001826,
-0.001896,
-0.000058
],
[
-0.000801,
-0.000938,
-0.000045
],
[
-0.000958,
-0.000707,
0.000086
],
[
-0.000476,
-0.000262,
-0.000016
],
[
-0.022355,
0.043999,
0.000001
],
[
-0.037865,
-0.104488,
-0.000019
],
[
0.086171,
0.124582,
-0.000005
],
[
0.013589,
-0.072738,
-0.000017
],
[
-0.003292,
-0.001165,
0.00002
],
[
-0.002703,
-0.002759,
0.000023
],
[
-0.003833,
-0.003518,
0.000005
],
[
-0.003778,
-0.003755,
0.000126
],
[
-0.001896,
-0.002678,
0.000197
],
[
-0.001459,
-0.00212,
-0.000016
],
[
-0.000563,
-0.001487,
0.000006
],
[
-0.001359,
-0.001805,
-0.000042
],
[
-0.000526,
-0.000769,
-0.000042
],
[
-0.000731,
-0.00058,
-0.000032
],
[
-0.000497,
-0.000443,
-0.000004
],
[
-0.010761,
0.049245,
-0.000002
],
[
-0.057323,
-0.11281,
-0.000016
],
[
0.095757,
0.137006,
-0.000005
],
[
0.010884,
-0.092588,
-0.000014
],
[
-0.005334,
-0.004,
0.000008
],
[
-0.002689,
-0.006427,
0.000127
],
[
-0.000755,
-0.003694,
-0.000143
],
[
-0.001517,
-0.004208,
0.000049
],
[
0.000203,
-0.002602,
0.000126
],
[
0.000178,
-0.002677,
-0.000122
],
[
0.000009,
-0.001898,
-0.000049
],
[
-0.000671,
-0.001312,
-0.000012
],
[
-0.000312,
-0.001065,
-0.000078
],
[
-0.000486,
-0.000672,
0.000021
],
[
0.000071,
-0.000474,
0.000071
],
[
0.030602,
0.021844,
-0.00001
],
[
-0.026209,
-0.102093,
-0.000017
],
[
0.102083,
0.166715,
0.000061
],
[
-0.04454,
-0.164035,
-0.000015
]
] | null |
[] | null | null | null | -542.979511 | null | 0.041353 | 0.212248 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "4", "NBLOCK": "1", "KBLOCK": "4", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "2769811690576884848212579431378647873061404828636252659945854344515576509857602236091026216647902180727860266954339744093157386241897528527200913265969581", "id": "MD_2769811690576884848212579"}
|
MD_2769811690576884848212579
| 2024-08-16T14:25:13 |
4073778954670078461423769649772102047348442368160842352846421106780064957453863258132224470767607324331280166516546311462503329507110707641273694678346135
|
PO_4073778954670078461423769
|
{"outcar": {"DENC": "-22243.44374380", "E": "-0.00020", "EATOM": "10548.87123681", "EBANDS": "-963.46948464", "EENTRO": "-0.02225909", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5914", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10471.95950281", "TOTEN": {"value": -542.97955629, "units": "eV"}, "XCENC": "-18611.43733046"}, "hash": "9891867112773440949930659480082874483592983420803129636901518129650551239660565407149712297654411034726123501827395500141182459334192305742781387608828123", "id": "MD_9891867112773440949930659"}
|
MD_9891867112773440949930659
| null |
[
"Zn__row2__1"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 |
7479701766010898727242402548670461057357532107720941614413685176281820005855078073737464428539892693123020313899021275945698821865785938802459287187464577
|
CO_7479701766010898727242402
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg764Zn2
|
Mg382Zn
|
A382B
|
[
30,
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.9973890339425587,
0.0026109660574412533
] | 2 | 766 |
[
[
24.6019382477,
-42.6118070097,
0
],
[
-49.2038764954,
0,
0
],
[
0,
0,
-10.3819913864
]
] |
[
[
64.21103,
30.40566,
9.08465
],
[
19.22057,
28.73485,
1.2934
],
[
18.19928,
23.59195,
3.89297
],
[
65.63127,
28.92038,
1.31161
],
[
64.28495,
30.37735,
3.88499
],
[
65.33773,
28.95984,
6.55117
],
[
16.57616,
13.62139,
1.29812
],
[
15.61867,
15.19395,
3.89338
],
[
16.5341,
16.792,
1.29721
],
[
15.55574,
18.35964,
3.89376
],
[
16.46717,
19.94003,
1.29684
],
[
15.44624,
21.466,
3.89567
],
[
16.37298,
23.02116,
1.29389
],
[
15.27421,
24.49302,
3.90062
],
[
16.21616,
25.99778,
1.2991
],
[
64.33229,
27.45751,
3.89504
],
[
13.7937,
15.05886,
1.29808
],
[
12.80189,
16.5874,
3.894
],
[
13.72621,
18.17575,
1.29814
],
[
12.70796,
19.69273,
3.89372
],
[
13.62918,
21.26493,
1.29771
],
[
61.78827,
22.76409,
3.89472
],
[
62.70801,
24.32559,
1.29826
],
[
61.66214,
25.82273,
3.89394
],
[
62.61984,
27.37111,
1.31503
],
[
61.59227,
28.88718,
3.89095
],
[
62.65294,
30.37446,
1.2371
],
[
10.97995,
16.50543,
1.29832
],
[
59.17471,
18.01634,
3.8938
],
[
60.09166,
19.60474,
1.2978
],
[
59.07642,
21.11628,
3.89268
],
[
59.98728,
22.69376,
1.29797
],
[
58.9753,
24.21176,
3.8939
],
[
59.88414,
25.78509,
1.29829
],
[
58.89942,
27.31589,
3.89174
],
[
59.84408,
28.87795,
1.29246
],
[
57.35502,
17.97438,
1.29867
],
[
56.34872,
19.48571,
3.8932
],
[
57.26119,
21.08058,
1.29715
],
[
56.25974,
22.60379,
3.89279
],
[
57.16964,
24.18771,
1.29778
],
[
56.18967,
25.73054,
3.89334
],
[
57.10432,
27.30786,
1.29606
],
[
56.1537,
28.86192,
3.89313
],
[
57.09204,
30.42347,
1.29748
],
[
54.52977,
19.47134,
1.29736
],
[
53.53949,
20.99464,
3.89268
],
[
54.44916,
22.595,
1.29805
],
[
53.4771,
24.13195,
3.89337
],
[
54.37682,
25.71848,
1.29783
],
[
53.43279,
27.27651,
3.89281
],
[
54.34326,
28.85665,
1.2973
],
[
51.71353,
20.99273,
1.2985
],
[
50.75478,
22.52744,
3.89337
],
[
51.64949,
24.12686,
1.29821
],
[
50.71275,
25.68233,
3.89294
],
[
51.60376,
27.27186,
1.29765
],
[
50.69241,
28.84344,
3.8931
],
[
51.59154,
30.42282,
1.29746
],
[
65.35159,
31.81039,
1.26207
],
[
64.38348,
33.3202,
3.89328
],
[
65.51833,
34.74876,
1.29416
],
[
64.56443,
36.3041,
3.89341
],
[
65.62913,
37.79149,
1.29533
],
[
64.69911,
39.36396,
3.89322
],
[
65.70333,
40.9116,
1.29708
],
[
64.78146,
42.49221,
3.89448
],
[
41.15713,
1.45249,
1.29814
],
[
40.22879,
3.04369,
3.8932
],
[
41.19486,
4.62459,
1.29769
],
[
61.61549,
31.93264,
3.8859
],
[
62.64125,
33.44305,
1.30555
],
[
61.70756,
34.99827,
3.89344
],
[
62.77028,
36.4899,
1.29922
],
[
61.83904,
38.0569,
3.89344
],
[
62.87299,
39.56286,
1.29829
],
[
61.94118,
41.13695,
3.89342
],
[
38.35162,
0.05369,
1.29865
],
[
37.41606,
1.63833,
3.89282
],
[
38.40578,
3.17742,
1.29765
],
[
58.8761,
30.42338,
3.892
],
[
59.85916,
31.95502,
1.29271
],
[
58.92266,
33.52586,
3.89236
],
[
59.9227,
35.05156,
1.29775
],
[
59.0087,
36.62259,
3.89277
],
[
60.02969,
38.1406,
1.29828
],
[
59.10378,
39.7169,
3.8937
],
[
60.12095,
41.23362,
1.29837
],
[
34.58836,
0.20685,
3.89315
],
[
35.59415,
1.72457,
1.29769
],
[
56.16014,
31.99013,
3.89376
],
[
57.12782,
33.53761,
1.29717
],
[
56.20693,
35.11698,
3.8927
],
[
57.19952,
36.65612,
1.29793
],
[
56.27974,
38.23721,
3.89335
],
[
57.28694,
39.75912,
1.29826
],
[
56.36097,
41.35009,
3.89314
],
[
32.76779,
0.25355,
1.29774
],
[
53.41978,
30.42673,
3.893
],
[
54.35284,
31.99239,
1.29768
],
[
53.44013,
33.57328,
3.89236
],
[
54.3939,
35.12683,
1.29718
],
[
53.48876,
36.71234,
3.89301
],
[
54.46674,
38.24721,
1.29808
],
[
53.5466,
39.8461,
3.89375
],
[
54.54045,
41.36749,
1.29842
],
[
50.69276,
32.00442,
3.89287
],
[
51.60997,
33.57263,
1.29756
],
[
50.71712,
35.16166,
3.89245
],
[
51.65832,
36.71511,
1.29737
],
[
50.75917,
38.31417,
3.89276
],
[
51.71758,
39.84857,
1.29706
],
[
50.8247,
41.45185,
3.89298
],
[
32.00017,
19.12774,
3.89271
],
[
32.85341,
20.74788,
1.298
],
[
31.93329,
22.35987,
3.89232
],
[
32.80004,
23.98489,
1.29714
],
[
31.88238,
25.59528,
3.89212
],
[
32.76729,
27.21254,
1.29784
],
[
29.28316,
17.46326,
3.89258
],
[
30.14017,
19.09362,
1.29722
],
[
29.21379,
20.70765,
3.89211
],
[
30.05971,
22.35028,
1.29667
],
[
29.14126,
23.95667,
3.89264
],
[
30.01185,
25.5909,
1.29814
],
[
29.08509,
27.2085,
3.89299
],
[
29.98914,
28.82715,
1.29809
],
[
26.57862,
15.76714,
3.89404
],
[
27.43652,
17.3983,
1.29818
],
[
26.51806,
19.01734,
3.89273
],
[
27.35547,
20.6681,
1.29738
],
[
26.43813,
22.28027,
3.89257
],
[
27.27288,
23.94541,
1.29745
],
[
26.34959,
25.56073,
3.89134
],
[
27.21418,
27.20224,
1.29792
],
[
23.87367,
14.0396,
3.89333
],
[
24.7405,
15.66723,
1.29824
],
[
23.82876,
17.29193,
3.89288
],
[
24.66555,
18.94143,
1.29742
],
[
23.75616,
20.55827,
3.89275
],
[
24.57278,
22.22879,
1.29735
],
[
23.66508,
23.85108,
3.89297
],
[
24.46817,
25.52906,
1.29632
],
[
23.56532,
27.16391,
3.88696
],
[
24.40796,
28.81909,
1.29817
],
[
21.15561,
12.29454,
3.89303
],
[
22.04463,
13.91684,
1.29777
],
[
21.12682,
15.54491,
3.89348
],
[
21.98731,
17.1719,
1.29783
],
[
21.07371,
18.7984,
3.89344
],
[
21.91104,
20.45107,
1.2979
],
[
20.9854,
22.09004,
3.89364
],
[
21.81723,
23.75124,
1.29822
],
[
20.88927,
25.41808,
3.89575
],
[
21.65397,
27.11709,
1.29356
],
[
19.3382,
12.16507,
1.29795
],
[
18.40313,
13.77149,
3.893
],
[
19.29698,
15.39192,
1.29791
],
[
18.36578,
17.01067,
3.89244
],
[
19.24348,
18.62655,
1.2977
],
[
18.29979,
20.26938,
3.89353
],
[
19.18075,
21.89215,
1.29831
],
[
19.10796,
25.2102,
1.30074
],
[
18.13149,
27.06465,
3.78141
],
[
31.85819,
28.82618,
3.89327
],
[
32.76572,
30.43974,
1.29833
],
[
31.87655,
32.05695,
3.89305
],
[
32.79804,
33.66696,
1.29732
],
[
31.92555,
35.2874,
3.89301
],
[
32.85087,
36.89902,
1.29806
],
[
31.99047,
38.51301,
3.89288
],
[
32.90542,
40.13614,
1.29734
],
[
32.03896,
41.74093,
3.89169
],
[
29.07979,
30.44587,
3.89223
],
[
30.00405,
32.06106,
1.29873
],
[
29.12274,
33.6906,
3.89389
],
[
30.04937,
35.29806,
1.29846
],
[
29.19514,
36.93455,
3.8933
],
[
30.12399,
38.54988,
1.29755
],
[
29.27098,
40.18275,
3.8924
],
[
30.20375,
41.81269,
1.29678
],
[
26.30216,
28.82452,
3.89106
],
[
27.20915,
30.44708,
1.29803
],
[
26.32714,
32.08375,
3.8922
],
[
27.25404,
33.70205,
1.2989
],
[
26.4074,
35.35997,
3.89382
],
[
27.33353,
36.96866,
1.29795
],
[
26.49818,
38.62424,
3.89256
],
[
27.41971,
40.24282,
1.29774
],
[
26.56976,
41.87885,
3.89308
],
[
23.54607,
30.46839,
3.88778
],
[
24.4442,
32.10348,
1.29714
],
[
23.62413,
33.78102,
3.89383
],
[
24.53799,
35.40299,
1.2976
],
[
23.72159,
37.0792,
3.89417
],
[
24.6399,
38.69382,
1.29777
],
[
23.80965,
40.35244,
3.89364
],
[
24.73211,
41.97301,
1.29801
],
[
48.46814,
0.99081,
3.8933
],
[
20.80034,
28.79977,
3.85591
],
[
21.63283,
30.48066,
1.3019
],
[
20.84342,
32.18953,
3.89195
],
[
21.76805,
33.86245,
1.2943
],
[
20.94249,
35.53475,
3.89399
],
[
21.87959,
37.18179,
1.29882
],
[
70.24623,
38.8396,
3.89415
],
[
71.17501,
40.46497,
1.29878
],
[
70.31237,
42.10086,
3.895
],
[
46.64043,
1.11441,
1.29863
],
[
45.75026,
2.72815,
3.89372
],
[
18.1005,
30.49646,
3.80373
],
[
19.0636,
32.34791,
1.28015
],
[
67.34846,
34.00679,
3.89492
],
[
68.35449,
35.74387,
1.29984
],
[
67.45636,
37.37136,
3.89446
],
[
68.42735,
39.02311,
1.29855
],
[
67.53889,
40.64283,
3.89417
],
[
68.48557,
42.26585,
1.29951
],
[
42.98358,
1.25341,
3.89367
],
[
43.92924,
2.87528,
1.29801
],
[
43.01277,
4.47551,
3.89312
],
[
16.57584,
13.62175,
6.48955
],
[
15.61827,
15.19596,
9.08397
],
[
16.53429,
16.79346,
6.48922
],
[
15.55527,
18.36668,
9.08301
],
[
16.4689,
19.94719,
6.49123
],
[
15.44559,
21.48866,
9.0818
],
[
16.37993,
23.04521,
6.49296
],
[
15.28232,
24.55733,
9.07723
],
[
16.26707,
26.05295,
6.49842
],
[
64.34745,
27.60688,
9.12973
],
[
13.79386,
15.0593,
6.48922
],
[
12.80149,
16.58892,
9.0845
],
[
13.72661,
18.17806,
6.4898
],
[
12.70885,
19.69916,
9.08384
],
[
13.63094,
21.26972,
6.4891
],
[
61.79434,
22.7799,
9.0829
],
[
62.71384,
24.33039,
6.48967
],
[
61.67968,
25.8486,
9.09021
],
[
62.60864,
27.3654,
6.49088
],
[
61.62259,
28.90181,
9.08275
],
[
62.60249,
30.41073,
6.53227
],
[
10.97956,
16.5055,
6.4894
],
[
59.17533,
18.0169,
9.08469
],
[
60.09196,
19.60477,
6.48903
],
[
59.07855,
21.1192,
9.08351
],
[
59.98784,
22.69296,
6.48989
],
[
58.98214,
24.21605,
9.08512
],
[
59.8854,
25.78273,
6.49123
],
[
58.90507,
27.31804,
9.0847
],
[
59.83805,
28.87669,
6.49285
],
[
57.35528,
17.97436,
6.48961
],
[
56.34906,
19.486,
9.08429
],
[
57.26135,
21.08077,
6.48857
],
[
56.26101,
22.6043,
9.08401
],
[
57.16871,
24.18671,
6.48965
],
[
56.1907,
25.73137,
9.08445
],
[
57.10542,
27.30666,
6.49003
],
[
56.15731,
28.86247,
9.08418
],
[
57.09165,
30.42427,
6.49039
],
[
54.52931,
19.47128,
6.48823
],
[
53.53967,
20.99481,
9.08371
],
[
54.44885,
22.59471,
6.48916
],
[
53.47792,
24.13246,
9.08423
],
[
54.37656,
25.71824,
6.48931
],
[
53.43329,
27.27637,
9.0836
],
[
54.34383,
28.8564,
6.48953
],
[
51.71377,
20.99259,
6.48953
],
[
50.75495,
22.52738,
9.08485
],
[
51.64902,
24.12658,
6.48957
],
[
50.71301,
25.68233,
9.08382
],
[
51.60376,
27.27189,
6.48881
],
[
50.69231,
28.84347,
9.08399
],
[
51.59145,
30.42292,
6.48937
],
[
65.37149,
31.81914,
6.51073
],
[
64.3906,
33.21107,
9.07946
],
[
65.51715,
34.75233,
6.49157
],
[
64.56777,
36.25963,
9.08488
],
[
65.6295,
37.79309,
6.49268
],
[
64.69863,
39.34922,
9.08406
],
[
65.70345,
40.91218,
6.49066
],
[
64.78113,
42.48781,
9.08537
],
[
41.15713,
1.45258,
6.48989
],
[
40.22862,
3.04237,
9.08426
],
[
41.19483,
4.62444,
6.48896
],
[
61.64444,
31.92653,
9.08789
],
[
62.63844,
33.45414,
6.48174
],
[
61.72055,
34.98041,
9.08501
],
[
62.7694,
36.49337,
6.4893
],
[
61.84304,
38.04498,
9.08534
],
[
62.8727,
39.56345,
6.48979
],
[
61.94175,
41.13226,
9.08447
],
[
38.35187,
0.05373,
6.49027
],
[
37.41546,
1.63715,
9.08405
],
[
38.40608,
3.17749,
6.48875
],
[
58.88706,
30.42407,
9.08464
],
[
59.85157,
31.96291,
6.49303
],
[
58.92705,
33.52528,
9.08503
],
[
59.92092,
35.05524,
6.48959
],
[
59.01327,
36.61972,
9.08447
],
[
60.02926,
38.14188,
6.4899
],
[
59.10569,
39.71435,
9.08536
],
[
60.12049,
41.23382,
6.48947
],
[
34.5888,
0.20633,
9.0841
],
[
35.59393,
1.72462,
6.48877
],
[
56.16359,
31.99,
9.08439
],
[
57.12512,
33.53989,
6.4905
],
[
56.20745,
35.11649,
9.08412
],
[
57.19913,
36.65656,
6.48919
],
[
56.28087,
38.23707,
9.08462
],
[
57.28701,
39.75929,
6.48964
],
[
56.36143,
41.35012,
9.08424
],
[
32.76772,
0.25354,
6.48866
],
[
53.42071,
30.4267,
9.08384
],
[
54.35198,
31.99247,
6.48973
],
[
53.44031,
33.57332,
9.08364
],
[
54.39355,
35.12733,
6.48854
],
[
53.48952,
36.7119,
9.08424
],
[
54.46631,
38.24739,
6.489
],
[
53.54682,
39.84592,
9.08494
],
[
54.54048,
41.36758,
6.48928
],
[
50.69252,
32.00436,
9.08387
],
[
51.60952,
33.57284,
6.4889
],
[
50.71724,
35.16151,
9.08365
],
[
51.65827,
36.71525,
6.48871
],
[
50.75917,
38.31414,
9.08372
],
[
51.71775,
39.8486,
6.4882
],
[
50.82474,
41.45174,
9.08387
],
[
31.99998,
19.12777,
9.08381
],
[
32.85372,
20.74765,
6.48894
],
[
31.93323,
22.35993,
9.08345
],
[
32.80009,
23.98486,
6.48827
],
[
31.88243,
25.59546,
9.08366
],
[
32.76759,
27.21231,
6.48868
],
[
29.28319,
17.46335,
9.08403
],
[
30.14007,
19.09379,
6.48829
],
[
29.21337,
20.70783,
9.08332
],
[
30.06044,
22.35004,
6.48778
],
[
29.14079,
23.95722,
9.08427
],
[
30.0127,
25.59084,
6.48926
],
[
29.08494,
27.20871,
9.08579
],
[
29.99143,
28.82717,
6.48869
],
[
26.57858,
15.76689,
9.08532
],
[
27.43685,
17.39775,
6.48952
],
[
26.51793,
19.01741,
9.08411
],
[
27.35605,
20.66816,
6.48828
],
[
26.43775,
22.28057,
9.08332
],
[
27.2756,
23.94411,
6.48893
],
[
26.34776,
25.56202,
9.08451
],
[
27.2215,
27.20159,
6.48887
],
[
23.87381,
14.03941,
9.08455
],
[
24.74058,
15.66697,
6.48976
],
[
23.82865,
17.29187,
9.08407
],
[
24.66587,
18.9404,
6.48898
],
[
23.75569,
20.55851,
9.0835
],
[
24.57449,
22.22769,
6.48895
],
[
23.66387,
23.85295,
9.08322
],
[
24.48142,
25.52652,
6.48957
],
[
23.55826,
27.1701,
9.09085
],
[
24.434,
28.81992,
6.48906
],
[
21.15555,
12.29473,
9.08406
],
[
22.04468,
13.91692,
6.48907
],
[
21.12672,
15.54521,
9.08459
],
[
21.98697,
17.17199,
6.48931
],
[
21.0729,
18.79956,
9.0844
],
[
21.91019,
20.45083,
6.48928
],
[
20.98427,
22.09126,
9.08425
],
[
21.81803,
23.7524,
6.48896
],
[
20.88589,
25.41863,
9.0812
],
[
21.71945,
27.11768,
6.49521
],
[
19.33843,
12.16541,
6.48907
],
[
18.40293,
13.7721,
9.08434
],
[
19.29671,
15.39247,
6.48899
],
[
18.36492,
17.01175,
9.08335
],
[
19.24288,
18.62765,
6.48917
],
[
18.29685,
20.27294,
9.08375
],
[
19.18082,
21.89834,
6.48866
],
[
18.19607,
23.59508,
9.08261
],
[
19.12101,
25.24339,
6.48348
],
[
18.12612,
27.03406,
9.18695
],
[
19.06694,
28.71774,
6.48616
],
[
31.85831,
28.826,
9.08456
],
[
32.766,
30.43982,
6.48901
],
[
31.87661,
32.05702,
9.0846
],
[
32.79802,
33.66694,
6.48809
],
[
31.92541,
35.28736,
9.08411
],
[
32.85101,
36.89905,
6.48913
],
[
31.99046,
38.51296,
9.08413
],
[
32.90533,
40.13601,
6.48824
],
[
32.0387,
41.74113,
9.08307
],
[
29.08018,
30.44565,
9.08471
],
[
30.00499,
32.06154,
6.48941
],
[
29.1226,
33.69065,
9.08526
],
[
30.05011,
35.29816,
6.48937
],
[
29.19472,
36.93413,
9.08445
],
[
30.12366,
38.54966,
6.48862
],
[
29.27041,
40.18269,
9.08368
],
[
30.20351,
41.81254,
6.48788
],
[
26.30065,
28.82503,
9.08675
],
[
27.21594,
30.44818,
6.48914
],
[
26.32593,
32.08285,
9.08533
],
[
27.25658,
33.70313,
6.49016
],
[
26.40572,
35.35883,
9.08453
],
[
27.33396,
36.96887,
6.48912
],
[
26.4975,
38.62383,
9.08376
],
[
27.42014,
40.24349,
6.48882
],
[
26.5696,
41.87887,
9.08445
],
[
23.53664,
30.46651,
9.09094
],
[
24.45447,
32.1055,
6.48929
],
[
23.61904,
33.77624,
9.08393
],
[
24.53911,
35.40369,
6.48986
],
[
23.71944,
37.07686,
9.08446
],
[
24.64046,
38.69535,
6.48911
],
[
23.80911,
40.35213,
9.08505
],
[
24.73217,
41.97329,
6.48963
],
[
48.46806,
0.99094,
9.0847
],
[
20.75551,
28.82608,
9.12871
],
[
21.68896,
30.47575,
6.48813
],
[
20.81508,
32.16772,
9.07963
],
[
21.76853,
33.86039,
6.49247
],
[
20.93655,
35.52901,
9.08446
],
[
21.87996,
37.18292,
6.49035
],
[
70.24416,
38.83736,
9.08512
],
[
71.17526,
40.46527,
6.49031
],
[
70.31166,
42.10015,
9.0861
],
[
46.64049,
1.11455,
6.49021
],
[
45.75002,
2.72831,
9.08464
],
[
17.89959,
30.48411,
9.11938
],
[
19.07944,
32.31163,
6.48861
],
[
67.33728,
34.01465,
9.07497
],
[
68.35578,
35.7417,
6.48599
],
[
67.45213,
37.36606,
9.08357
],
[
68.42745,
39.02347,
6.48965
],
[
67.53679,
40.64045,
9.08514
],
[
68.48574,
42.2656,
6.49086
],
[
42.98294,
1.25228,
9.08481
],
[
43.92945,
2.87527,
6.48901
],
[
43.01279,
4.47507,
9.08431
],
[
16.6282,
7.25676,
6.48879
],
[
15.696,
8.81368,
9.08429
],
[
16.6079,
10.4418,
6.48879
],
[
15.6736,
11.992,
9.08429
],
[
13.8484,
8.7436,
6.48879
],
[
12.911,
10.292,
9.08429
],
[
13.8239,
11.9111,
6.48879
],
[
12.8823,
13.4504,
9.08429
],
[
11.0572,
10.2236,
6.48879
],
[
10.1132,
11.7662,
9.0843
],
[
11.0248,
13.3732,
6.48879
],
[
10.0742,
14.9065,
9.08429
],
[
8.25472,
11.7047,
6.4888
],
[
56.5082,
13.246,
9.0843
],
[
57.4157,
14.8411,
6.4888
],
[
56.4579,
16.3761,
9.0843
],
[
54.6483,
13.1959,
6.4888
],
[
53.694,
14.7414,
9.0843
],
[
54.5963,
16.3276,
6.4888
],
[
53.6364,
17.8711,
9.0843
],
[
51.8363,
14.7043,
6.48881
],
[
50.8819,
16.2575,
9.08431
],
[
51.7804,
17.8393,
6.48881
],
[
50.824,
19.3946,
9.08431
],
[
49.029,
16.2324,
6.48881
],
[
48.0781,
17.7943,
9.08431
],
[
48.9754,
19.3755,
6.48881
],
[
48.0263,
20.9418,
9.08431
],
[
48.9216,
22.5223,
6.48881
],
[
47.9788,
24.0946,
9.08431
],
[
48.8758,
25.676,
6.48881
],
[
47.9443,
27.2542,
9.08431
],
[
48.8488,
28.8369,
6.48881
],
[
46.2309,
17.7784,
6.48881
],
[
45.2856,
19.3485,
9.08431
],
[
46.1843,
20.931,
6.48881
],
[
45.2434,
22.5055,
9.08431
],
[
46.1429,
24.0885,
6.48881
],
[
45.2099,
25.6677,
9.08431
],
[
46.1138,
27.2518,
6.48881
],
[
45.191,
28.8346,
9.08431
],
[
46.1032,
30.419,
6.48881
],
[
40.2755,
6.2341,
9.08429
],
[
41.2098,
7.7843,
6.48879
],
[
40.298,
9.41244,
9.08429
],
[
41.2302,
10.9693,
6.48879
],
[
37.4843,
4.77577,
9.08429
],
[
38.4259,
6.315,
6.48879
],
[
37.5129,
7.93408,
9.08429
],
[
38.4503,
9.48251,
6.48879
],
[
34.6762,
3.31961,
9.08429
],
[
35.6267,
4.8529,
6.48879
],
[
34.7152,
6.45991,
9.0843
],
[
35.6591,
8.00251,
6.48879
],
[
31.856,
1.84998,
9.0843
],
[
32.8138,
3.38497,
6.4888
],
[
31.9063,
4.98007,
9.0843
],
[
32.8567,
6.52138,
6.4888
],
[
29.0344,
0.35496,
9.0843
],
[
29.9944,
1.89853,
6.4888
],
[
29.0921,
3.48475,
9.0843
],
[
30.0463,
5.03017,
6.4888
],
[
27.1785,
0.38687,
6.48881
],
[
26.28,
1.96864,
9.08431
],
[
27.2344,
3.52177,
6.48881
],
[
47.9315,
30.419,
9.08431
],
[
48.8488,
32.001,
6.48881
],
[
47.9443,
33.5837,
9.08431
],
[
48.8758,
35.1619,
6.48881
],
[
47.9788,
36.7434,
9.08431
],
[
48.9216,
38.3156,
6.48881
],
[
48.0263,
39.8961,
9.08431
],
[
48.9754,
41.4624,
6.48881
],
[
23.4762,
0.43181,
9.08431
],
[
24.4271,
1.99374,
6.48881
],
[
45.191,
32.0033,
9.08431
],
[
46.1138,
33.5862,
6.48881
],
[
45.2099,
35.1702,
9.08431
],
[
46.1429,
36.7494,
6.48881
],
[
45.2434,
38.3324,
9.08431
],
[
46.1843,
39.907,
6.48881
],
[
45.2856,
41.4894,
9.08431
],
[
21.6289,
0.44775,
6.48881
],
[
37.5472,
15.9433,
9.08431
],
[
38.4437,
17.5634,
6.48881
],
[
37.5006,
19.171,
9.08431
],
[
38.4015,
20.7866,
6.48881
],
[
37.4592,
22.3938,
9.08431
],
[
38.368,
24.0047,
6.48881
],
[
37.4301,
25.6108,
9.08431
],
[
38.3491,
27.2181,
6.48881
],
[
34.82,
14.2993,
9.08431
],
[
35.7108,
15.9273,
6.48881
],
[
34.7663,
17.5363,
9.08431
],
[
35.6591,
19.1602,
6.48881
],
[
34.7125,
20.7698,
9.08431
],
[
35.6115,
22.3877,
6.48881
],
[
34.6667,
23.9965,
9.08431
],
[
35.577,
25.6083,
6.48881
],
[
34.6397,
27.2158,
9.08431
],
[
35.5642,
28.8239,
6.48881
],
[
32.1016,
12.6371,
9.08431
],
[
32.9891,
14.2742,
6.48881
],
[
32.0457,
15.8824,
9.08431
],
[
32.9312,
17.5172,
6.48881
],
[
29.3882,
10.9553,
9.0843
],
[
30.2757,
12.6001,
6.4888
],
[
29.3362,
14.2041,
9.0843
],
[
30.2181,
15.8505,
6.4888
],
[
26.673,
9.25652,
9.0843
],
[
27.5645,
10.9052,
6.4888
],
[
26.6301,
12.5003,
9.0843
],
[
27.5142,
14.1555,
6.4888
],
[
23.95,
7.54745,
9.08429
],
[
24.8478,
9.19505,
6.4888
],
[
23.9176,
10.778,
9.08429
],
[
24.8089,
12.4349,
6.48879
],
[
21.2157,
5.83725,
9.08429
],
[
22.1201,
7.47901,
6.48879
],
[
21.1912,
9.05015,
9.08429
],
[
22.0915,
10.7009,
6.48879
],
[
19.3797,
5.76718,
6.48879
],
[
18.4497,
7.32924,
9.08429
],
[
19.3572,
8.96923,
6.48879
],
[
18.4259,
10.5264,
9.08429
],
[
37.4195,
28.8239,
9.08431
],
[
38.3491,
30.4297,
6.48881
],
[
37.4301,
32.037,
9.08431
],
[
38.368,
33.6431,
6.48881
],
[
37.4592,
35.254,
9.08431
],
[
38.4015,
36.8611,
6.48881
],
[
37.5006,
38.4767,
9.08431
],
[
38.4437,
40.0844,
6.48881
],
[
37.5472,
41.7045,
9.08431
],
[
34.6397,
30.432,
9.08431
],
[
35.577,
32.0394,
6.48881
],
[
34.6667,
33.6513,
9.08431
],
[
35.6115,
35.2601,
6.48881
],
[
34.7125,
36.878,
9.08431
],
[
35.6591,
38.4876,
6.48881
],
[
34.7663,
40.1115,
9.08431
],
[
35.7108,
41.7204,
6.48881
],
[
10.218,
0.73669,
9.08431
],
[
8.38713,
0.7618,
6.48881
],
[
7.49971,
2.39886,
9.08431
],
[
4.7343,
0.83191,
9.0843
],
[
5.6738,
2.43588,
6.4888
],
[
4.78626,
4.08067,
9.0843
],
[
2.9123,
0.88045,
6.4888
],
[
2.02821,
2.53568,
9.0843
],
[
2.96261,
4.13077,
6.4888
],
[
51.2749,
5.77947,
9.0843
],
[
49.4108,
2.60102,
6.48879
],
[
48.5195,
4.25794,
9.08429
],
[
49.4498,
5.84092,
6.4888
],
[
48.5519,
7.48853,
9.08429
],
[
46.6934,
4.33507,
6.48879
],
[
45.7932,
5.98582,
9.08429
],
[
46.7221,
7.55696,
6.48879
],
[
45.8176,
9.19871,
9.08429
],
[
43.9592,
6.06674,
6.48879
],
[
43.0517,
7.70672,
9.08429
],
[
43.9816,
9.2688,
6.48879
],
[
43.072,
10.9021,
9.08429
],
[
16.6282,
7.25676,
1.2978
],
[
15.696,
8.81368,
3.8933
],
[
16.6079,
10.4418,
1.29779
],
[
15.6736,
11.992,
3.89329
],
[
13.8484,
8.7436,
1.2978
],
[
12.911,
10.292,
3.8933
],
[
13.8239,
11.9111,
1.2978
],
[
12.8823,
13.4504,
3.8933
],
[
11.0572,
10.2236,
1.2978
],
[
10.1132,
11.7662,
3.8933
],
[
11.0248,
13.3732,
1.2978
],
[
10.0742,
14.9065,
3.8933
],
[
8.25472,
11.7047,
1.2978
],
[
56.5082,
13.246,
3.8933
],
[
57.4157,
14.8411,
1.2978
],
[
56.4579,
16.3761,
3.8933
],
[
54.6483,
13.1959,
1.29781
],
[
53.694,
14.7414,
3.89331
],
[
54.5963,
16.3276,
1.29781
],
[
53.6364,
17.8711,
3.89331
],
[
51.8363,
14.7043,
1.29781
],
[
50.8819,
16.2575,
3.89331
],
[
51.7804,
17.8393,
1.29781
],
[
50.824,
19.3946,
3.89331
],
[
49.029,
16.2324,
1.29781
],
[
48.0781,
17.7943,
3.89332
],
[
48.9754,
19.3755,
1.29781
],
[
48.0263,
20.9418,
3.89332
],
[
48.9216,
22.5223,
1.29782
],
[
47.9788,
24.0946,
3.89332
],
[
48.8758,
25.676,
1.29782
],
[
47.9443,
27.2542,
3.89332
],
[
48.8488,
28.8369,
1.29782
],
[
46.2309,
17.7784,
1.29782
],
[
45.2856,
19.3485,
3.89332
],
[
46.1843,
20.931,
1.29782
],
[
45.2434,
22.5055,
3.89332
],
[
46.1429,
24.0885,
1.29782
],
[
45.2099,
25.6677,
3.89332
],
[
46.1138,
27.2518,
1.29782
],
[
45.191,
28.8346,
3.89332
],
[
46.1032,
30.419,
1.29782
],
[
40.2755,
6.2341,
3.89329
],
[
41.2098,
7.7843,
1.29779
],
[
40.298,
9.41244,
3.8933
],
[
41.2302,
10.9693,
1.2978
],
[
37.4843,
4.77577,
3.8933
],
[
38.4259,
6.315,
1.2978
],
[
37.5129,
7.93408,
3.8933
],
[
38.4503,
9.48251,
1.2978
],
[
34.6762,
3.31961,
3.8933
],
[
35.6267,
4.8529,
1.2978
],
[
34.7152,
6.45991,
3.8933
],
[
35.6591,
8.00251,
1.2978
],
[
31.856,
1.84998,
3.8933
],
[
32.8138,
3.38497,
1.2978
],
[
31.9063,
4.98007,
3.8933
],
[
32.8567,
6.52138,
1.2978
],
[
29.0344,
0.35496,
3.89331
],
[
29.9944,
1.89853,
1.29781
],
[
29.0921,
3.48475,
3.89331
],
[
30.0463,
5.03017,
1.29781
],
[
27.1785,
0.38687,
1.29781
],
[
26.28,
1.96864,
3.89331
],
[
27.2344,
3.52177,
1.29781
],
[
47.9315,
30.419,
3.89332
],
[
48.8488,
32.001,
1.29782
],
[
47.9443,
33.5837,
3.89332
],
[
48.8758,
35.1619,
1.29782
],
[
47.9788,
36.7434,
3.89332
],
[
48.9216,
38.3156,
1.29782
],
[
48.0263,
39.8961,
3.89332
],
[
48.9754,
41.4624,
1.29781
],
[
23.4762,
0.43181,
3.89332
],
[
24.4271,
1.99374,
1.29781
],
[
45.191,
32.0033,
3.89332
],
[
46.1138,
33.5862,
1.29782
],
[
45.2099,
35.1702,
3.89332
],
[
46.1429,
36.7494,
1.29782
],
[
45.2434,
38.3324,
3.89332
],
[
46.1843,
39.907,
1.29782
],
[
45.2856,
41.4894,
3.89332
],
[
21.6289,
0.44775,
1.29782
],
[
37.5472,
15.9433,
3.89332
],
[
38.4437,
17.5634,
1.29782
],
[
37.5006,
19.171,
3.89332
],
[
38.4015,
20.7866,
1.29782
],
[
37.4592,
22.3938,
3.89332
],
[
38.368,
24.0047,
1.29782
],
[
37.4301,
25.6108,
3.89332
],
[
38.3491,
27.2181,
1.29782
],
[
34.82,
14.2993,
3.89331
],
[
35.7108,
15.9273,
1.29782
],
[
34.7663,
17.5363,
3.89331
],
[
35.6591,
19.1602,
1.29782
],
[
34.7125,
20.7698,
3.89332
],
[
35.6115,
22.3877,
1.29782
],
[
34.6667,
23.9965,
3.89332
],
[
35.577,
25.6083,
1.29782
],
[
34.6397,
27.2158,
3.89332
],
[
35.5642,
28.8239,
1.29782
],
[
32.1016,
12.6371,
3.89331
],
[
32.9891,
14.2742,
1.29781
],
[
32.0457,
15.8824,
3.89331
],
[
32.9312,
17.5172,
1.29781
],
[
29.3882,
10.9553,
3.89331
],
[
30.2757,
12.6001,
1.29781
],
[
29.3362,
14.2041,
3.89331
],
[
30.2181,
15.8505,
1.29781
],
[
26.673,
9.25652,
3.8933
],
[
27.5645,
10.9052,
1.2978
],
[
26.6301,
12.5003,
3.8933
],
[
27.5142,
14.1555,
1.2978
],
[
23.95,
7.54745,
3.8933
],
[
24.8478,
9.19505,
1.2978
],
[
23.9176,
10.778,
3.8933
],
[
24.8089,
12.4349,
1.2978
],
[
21.2157,
5.83725,
3.8933
],
[
22.1201,
7.47901,
1.2978
],
[
21.1912,
9.05015,
3.8933
],
[
22.0915,
10.7009,
1.2978
],
[
19.3797,
5.76718,
1.2978
],
[
18.4497,
7.32924,
3.89329
],
[
19.3572,
8.96923,
1.29779
],
[
18.4259,
10.5264,
3.89329
],
[
37.4195,
28.8239,
3.89332
],
[
38.3491,
30.4297,
1.29782
],
[
37.4301,
32.037,
3.89332
],
[
38.368,
33.6431,
1.29782
],
[
37.4592,
35.254,
3.89332
],
[
38.4015,
36.8611,
1.29782
],
[
37.5006,
38.4767,
3.89332
],
[
38.4437,
40.0844,
1.29782
],
[
37.5472,
41.7045,
3.89332
],
[
34.6397,
30.432,
3.89332
],
[
35.577,
32.0394,
1.29782
],
[
34.6667,
33.6513,
3.89332
],
[
35.6115,
35.2601,
1.29782
],
[
34.7125,
36.878,
3.89332
],
[
35.6591,
38.4876,
1.29782
],
[
34.7663,
40.1115,
3.89331
],
[
35.7108,
41.7204,
1.29782
],
[
10.218,
0.73669,
3.89331
],
[
8.38713,
0.7618,
1.29781
],
[
7.49971,
2.39886,
3.89331
],
[
4.7343,
0.83191,
3.89331
],
[
5.6738,
2.43588,
1.29781
],
[
4.78626,
4.08067,
3.89331
],
[
2.9123,
0.88045,
1.2978
],
[
2.02821,
2.53568,
3.8933
],
[
2.96261,
4.13077,
1.2978
],
[
51.2749,
5.77947,
3.8933
],
[
49.4108,
2.60102,
1.2978
],
[
48.5195,
4.25794,
3.8933
],
[
49.4498,
5.84092,
1.2978
],
[
48.5519,
7.48853,
3.8933
],
[
46.6934,
4.33507,
1.2978
],
[
45.7932,
5.98582,
3.8933
],
[
46.7221,
7.55696,
1.2978
],
[
45.8176,
9.19871,
3.8933
],
[
43.9592,
6.06674,
1.29779
],
[
43.0517,
7.70672,
3.89329
],
[
43.9816,
9.2688,
1.2978
],
[
43.072,
10.9021,
3.8933
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11660074732891753969204245778828664757323058032100504583828925415669268472257145416839291903369449834623449797752184347018057709323799971466033543041209380
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.000725,
0.001387,
-0.002818
],
[
0.00194,
0.006482,
0.000282
],
[
-0.0009,
0.000087,
0.000324
],
[
0.005594,
-0.00081,
0.004552
],
[
0.002809,
-0.000232,
0.000497
],
[
-0.000494,
0.00924,
0.005423
],
[
-0.000267,
0.000442,
0.000044
],
[
-0.000557,
0.000396,
-0.000068
],
[
-0.000555,
0.00084,
-0.000191
],
[
-0.000464,
0.001433,
0.000221
],
[
-0.000936,
0.000528,
-0.000257
],
[
-0.000777,
0.000835,
0.00011
],
[
-0.000738,
-0.000248,
0.000949
],
[
-0.000424,
0.000365,
0.001698
],
[
0.00121,
-0.001515,
0.002893
],
[
0.002924,
-0.000472,
0.00456
],
[
-0.000494,
0.000483,
-0.000088
],
[
-0.0003,
0.000251,
-0.000033
],
[
-0.000747,
0.000538,
-0.000287
],
[
-0.000511,
0.000748,
0.000034
],
[
-0.000948,
0.000253,
0.000001
],
[
-0.000406,
0.000771,
0.000559
],
[
0.001039,
-0.000555,
0.000748
],
[
0.001094,
0.000385,
0.001674
],
[
0.002219,
-0.000879,
0.00231
],
[
0.001984,
-0.000912,
0.000733
],
[
0.001896,
-0.000857,
-0.001898
],
[
-0.000468,
0.000165,
-0.000015
],
[
-0.000345,
0.000162,
0.000125
],
[
-0.000832,
0.000573,
-0.000053
],
[
-0.000304,
0.000671,
0.000037
],
[
0.000042,
0.000414,
0.000425
],
[
0.00076,
0.000744,
0.000431
],
[
0.001927,
-0.000185,
0.001078
],
[
0.001895,
0.000104,
0.000482
],
[
0.003128,
-0.000734,
0.000375
],
[
-0.000373,
0.000141,
-0.000006
],
[
-0.000213,
0.000295,
0.000043
],
[
-0.00031,
0.000299,
0.000022
],
[
0.000414,
0.001011,
0.000301
],
[
0.001141,
0.000634,
0.000229
],
[
0.001192,
0.00059,
-0.000071
],
[
0.002863,
0.000353,
0.000657
],
[
0.001926,
0.000228,
-0.000222
],
[
0.002277,
-0.000432,
-0.000074
],
[
-0.000284,
0.000077,
-0.000065
],
[
-0.00002,
0.000449,
0.000146
],
[
0.000178,
0.000463,
0.000031
],
[
0.000661,
0.000886,
-0.000033
],
[
0.001631,
0.001039,
-0.000065
],
[
0.0016,
0.000835,
0.000288
],
[
0.002181,
0.000401,
0.000098
],
[
-0.000061,
0.000229,
0.000036
],
[
0.000152,
0.00049,
-0.000136
],
[
0.000407,
0.000482,
-0.00008
],
[
0.000352,
0.000522,
-0.000057
],
[
0.000868,
0.000331,
-0.000142
],
[
0.000484,
0.000089,
-0.000032
],
[
0.001071,
-0.000078,
-0.000185
],
[
0.000077,
-0.002855,
-0.004074
],
[
-0.000256,
-0.000256,
-0.001742
],
[
0.000688,
-0.001697,
-0.000829
],
[
-0.000691,
-0.001026,
-0.000119
],
[
-0.000462,
-0.001899,
0.00062
],
[
-0.000412,
-0.001282,
-0.000188
],
[
-0.000786,
-0.00197,
0.000251
],
[
-0.000345,
-0.001922,
0.000248
],
[
-0.000359,
-0.001421,
-0.000094
],
[
-0.000134,
-0.000427,
0.000012
],
[
0.00005,
-0.000641,
0.000047
],
[
0.001182,
-0.000664,
-0.000698
],
[
0.000936,
-0.000587,
-0.001014
],
[
0.000613,
-0.00094,
-0.000167
],
[
0.000269,
-0.001161,
-0.000082
],
[
-0.000128,
-0.001263,
-0.000057
],
[
-0.000566,
-0.001897,
0.000138
],
[
-0.000145,
-0.001656,
0.000041
],
[
-0.000381,
-0.000964,
0.000107
],
[
0.000054,
-0.00076,
-0.00017
],
[
-0.000143,
-0.000413,
0.000012
],
[
0.002717,
-0.000652,
-0.000381
],
[
0.001811,
-0.00084,
-0.000323
],
[
0.001646,
-0.00092,
-0.000581
],
[
0.000663,
-0.000674,
0.000129
],
[
0.000347,
-0.000943,
-0.000145
],
[
-0.000027,
-0.000685,
0.000215
],
[
-0.000013,
-0.000944,
-0.000073
],
[
-0.000273,
-0.000565,
-0.000052
],
[
-0.000232,
-0.0002,
0.00003
],
[
-0.000303,
-0.000448,
-0.000098
],
[
0.001592,
-0.000589,
-0.000202
],
[
0.00223,
-0.000744,
0.000186
],
[
0.000919,
-0.000752,
-0.000262
],
[
0.000806,
-0.000587,
0.000054
],
[
0.000365,
-0.000989,
-0.000162
],
[
-0.000112,
-0.000634,
-0.00014
],
[
-0.000151,
-0.000364,
0.000084
],
[
-0.000211,
-0.000096,
0.000048
],
[
0.001407,
-0.000634,
0.000236
],
[
0.00212,
-0.000141,
0.000344
],
[
0.001175,
-0.00075,
0.000185
],
[
0.001416,
-0.000293,
0.000153
],
[
0.000681,
-0.000921,
-0.000137
],
[
0.000162,
-0.000355,
-0.000159
],
[
0.000031,
-0.00048,
-0.000095
],
[
-0.000106,
-0.000114,
0.000018
],
[
0.000619,
-0.000114,
0.00006
],
[
0.001044,
-0.000303,
0.000009
],
[
0.000451,
-0.000575,
-0.000105
],
[
0.000499,
-0.000421,
-0.000165
],
[
0.000103,
-0.00056,
-0.000176
],
[
-0.000046,
-0.000223,
-0.000057
],
[
0.000063,
0.000033,
-0.000181
],
[
-0.000715,
0.00041,
0.00023
],
[
-0.000198,
0.000335,
0.000049
],
[
-0.000389,
0.000187,
-0.000091
],
[
-0.000341,
0.000298,
-0.000031
],
[
-0.000517,
0.000179,
-0.000101
],
[
-0.00045,
0.000125,
-0.000096
],
[
-0.00063,
0.000472,
0.000106
],
[
-0.000425,
0.000392,
0.000136
],
[
-0.001004,
0.000614,
0.000266
],
[
-0.000743,
0.000336,
-0.000269
],
[
-0.001181,
0.000323,
-0.000279
],
[
-0.000995,
0.000349,
-0.000223
],
[
-0.001251,
0.000339,
0.000143
],
[
-0.000903,
-0.000075,
0.000022
],
[
-0.000388,
0.000226,
0.000097
],
[
-0.000665,
0.000398,
0.000181
],
[
-0.001096,
0.000418,
0.000195
],
[
-0.000865,
0.00031,
0.000108
],
[
-0.00082,
0.000251,
0.000052
],
[
-0.000902,
0.000352,
-0.000013
],
[
-0.000975,
0.000124,
0.00023
],
[
-0.001136,
-0.000055,
0.000137
],
[
-0.000256,
0.000377,
0.000081
],
[
-0.000473,
0.000486,
0.000067
],
[
-0.000708,
0.000583,
-0.000045
],
[
-0.001005,
0.000872,
-0.000013
],
[
-0.000969,
0.000357,
0.000032
],
[
-0.000698,
-0.000205,
-0.000119
],
[
-0.000783,
-0.000068,
0.000216
],
[
-0.000761,
-0.000657,
-0.000088
],
[
0.00013,
-0.000813,
0.000193
],
[
-0.000919,
-0.000311,
0.000094
],
[
-0.000083,
0.000264,
0.000017
],
[
-0.000258,
0.000374,
0.000081
],
[
-0.00036,
0.000604,
0.000048
],
[
-0.001001,
0.000484,
0.000078
],
[
-0.000988,
0.000747,
0.000053
],
[
-0.000703,
0.000277,
-0.000041
],
[
-0.00138,
0.00036,
0.000238
],
[
0.00036,
-0.001202,
0.000042
],
[
0.000446,
-0.000473,
-0.000135
],
[
-0.003542,
0.000249,
-0.000227
],
[
-0.000205,
0.000251,
0.000024
],
[
-0.000153,
0.000515,
0.000069
],
[
-0.000447,
0.000478,
-0.000058
],
[
-0.000553,
0.000502,
0.000071
],
[
-0.000965,
0.000831,
-0.0003
],
[
-0.001477,
0.000249,
-0.000173
],
[
-0.000968,
-0.00118,
-0.000128
],
[
0.000858,
-0.0046,
0.000086
],
[
0.003959,
0.000277,
-0.003788
],
[
-0.00044,
0.000034,
0.00001
],
[
-0.00034,
0.000086,
0.000062
],
[
-0.000694,
-0.000272,
0.000161
],
[
-0.000351,
-0.000307,
-0.000062
],
[
-0.000893,
-0.000515,
-0.000091
],
[
-0.000536,
-0.000878,
-0.000014
],
[
-0.00148,
-0.000218,
0.00002
],
[
-0.000679,
-0.000339,
-0.000104
],
[
-0.000303,
-0.000964,
-0.000085
],
[
-0.001324,
-0.000291,
-0.000062
],
[
-0.001278,
-0.000384,
0.000304
],
[
-0.001336,
-0.000557,
-0.000025
],
[
-0.001042,
-0.000414,
0.000109
],
[
-0.001905,
-0.000691,
0.000059
],
[
-0.001333,
-0.001139,
-0.000259
],
[
-0.001358,
-0.000353,
-0.000305
],
[
-0.00086,
-0.000921,
0.000122
],
[
-0.000907,
-0.000234,
0.000237
],
[
-0.001234,
-0.000517,
-0.000155
],
[
-0.00122,
-0.000722,
0.000426
],
[
-0.001384,
-0.000966,
-0.000062
],
[
-0.002088,
-0.000788,
-0.00007
],
[
-0.002178,
-0.001309,
-0.000298
],
[
-0.001499,
-0.000658,
-0.000141
],
[
-0.001082,
-0.00062,
-0.000134
],
[
-0.000562,
-0.000229,
-0.000042
],
[
0.000031,
0.00037,
0.000537
],
[
-0.000533,
-0.000168,
-0.000068
],
[
-0.002196,
-0.001535,
-0.000122
],
[
-0.002051,
-0.001531,
-0.000361
],
[
-0.002112,
-0.001192,
-0.000624
],
[
-0.001701,
-0.001177,
-0.000016
],
[
-0.000822,
-0.000629,
0.000054
],
[
-0.000829,
-0.000658,
0.000152
],
[
-0.000358,
-0.0002,
0.000016
],
[
0.001514,
-0.001357,
-0.001694
],
[
0.000389,
-0.000361,
0.000251
],
[
-0.000046,
-0.001169,
-0.000472
],
[
-0.001289,
-0.001202,
-0.000901
],
[
-0.000852,
-0.001433,
-0.000334
],
[
-0.001073,
-0.001218,
-0.000005
],
[
-0.001466,
-0.001482,
0.000073
],
[
-0.001355,
-0.001359,
-0.000057
],
[
-0.000497,
-0.000967,
0.000109
],
[
-0.000717,
-0.000564,
0.000148
],
[
-0.000331,
-0.000356,
0.000035
],
[
0.002656,
-0.002027,
-0.000294
],
[
0.000158,
-0.001612,
-0.000924
],
[
-0.000187,
-0.002543,
0.0001
],
[
-0.000466,
-0.001561,
-0.000607
],
[
-0.000924,
-0.001867,
-0.000141
],
[
-0.001102,
-0.002188,
0.000324
],
[
-0.000846,
-0.00129,
0.000318
],
[
-0.000799,
-0.001437,
-0.000065
],
[
-0.000454,
-0.001434,
0.000196
],
[
-0.00039,
-0.000621,
-0.000112
],
[
0.000055,
-0.000276,
-0.000004
],
[
-0.00045,
0.000367,
-0.00006
],
[
-0.000386,
0.000735,
-0.000013
],
[
-0.000771,
0.001506,
0.000433
],
[
-0.000829,
0.002059,
-0.000403
],
[
-0.000832,
0.001382,
-0.000141
],
[
-0.000391,
-0.000239,
-0.000474
],
[
-0.000728,
0.002608,
-0.000533
],
[
0.000151,
0.001749,
0.000991
],
[
0.003988,
-0.001138,
0.003061
],
[
0.004237,
0.005343,
0.004818
],
[
-0.000535,
0.000642,
-0.000083
],
[
-0.000231,
0.000892,
0.000034
],
[
-0.000604,
0.00083,
0.000109
],
[
-0.000678,
0.000916,
-0.000172
],
[
-0.000705,
0.001161,
-0.000191
],
[
0.000047,
0.001171,
0.000073
],
[
0.00162,
0.000974,
0.000959
],
[
0.00189,
0.001804,
0.001407
],
[
0.001831,
0.000114,
0.002536
],
[
0.003033,
0.000228,
0.000172
],
[
0.00202,
0.000486,
-0.000236
],
[
-0.000585,
0.000353,
0.000208
],
[
-0.000339,
0.000776,
0.000114
],
[
-0.000611,
0.000624,
0.000249
],
[
-0.000021,
0.000606,
0.000222
],
[
0.000174,
0.000482,
-0.000053
],
[
0.000618,
0.000879,
0.000351
],
[
0.002419,
0.000221,
0.000748
],
[
0.002022,
0.000708,
0.000177
],
[
0.002371,
-0.000782,
0.000055
],
[
-0.000339,
0.000234,
0.000061
],
[
-0.000131,
0.000537,
-0.000151
],
[
-0.000135,
0.000637,
0.000093
],
[
0.000349,
0.000602,
0.000114
],
[
0.001359,
0.000685,
0.000321
],
[
0.001252,
0.000606,
0.000059
],
[
0.002278,
0.000004,
-0.000016
],
[
0.001828,
-0.000019,
0.000068
],
[
0.002197,
-0.000074,
-0.000288
],
[
-0.000299,
0.000196,
-0.000075
],
[
0.000186,
0.000465,
0.000127
],
[
0.000262,
0.000541,
0.000225
],
[
0.000531,
0.000674,
0.000027
],
[
0.001324,
0.000644,
-0.000164
],
[
0.000903,
0.000647,
-0.00006
],
[
0.002375,
0.000547,
0.000176
],
[
0.000227,
0.000306,
0.00014
],
[
0.00022,
0.000403,
-0.000025
],
[
0.000493,
0.000521,
-0.000082
],
[
0.000546,
0.000591,
0.000074
],
[
0.000967,
0.000382,
-0.000089
],
[
0.000516,
0.000227,
-0.000072
],
[
0.001297,
-0.000219,
-0.000232
],
[
-0.002418,
-0.003494,
-0.000314
],
[
0.000656,
-0.002586,
-0.000481
],
[
-0.000111,
0.003083,
-0.000646
],
[
-0.000734,
-0.001089,
-0.000666
],
[
-0.000837,
-0.001397,
-0.001066
],
[
-0.000397,
-0.000283,
0.000287
],
[
-0.000666,
-0.001468,
0.000129
],
[
-0.000441,
-0.001429,
0.000242
],
[
-0.000392,
-0.001476,
0.000201
],
[
-0.000151,
-0.000836,
0.000082
],
[
-0.000066,
-0.000395,
-0.000002
],
[
0.002049,
-0.000484,
-0.001208
],
[
-0.00107,
0.000206,
-0.000625
],
[
0.000179,
-0.002022,
-0.00016
],
[
0.000133,
-0.000576,
-0.000146
],
[
-0.000384,
-0.0005,
0.00019
],
[
-0.000717,
-0.00129,
0.00029
],
[
-0.000425,
-0.000877,
0.000209
],
[
-0.00058,
-0.000697,
0.000304
],
[
-0.000162,
-0.001362,
0.000316
],
[
-0.000272,
-0.000424,
-0.000007
],
[
0.002039,
-0.000869,
-0.000151
],
[
0.000908,
-0.000111,
-0.000452
],
[
0.001379,
-0.001106,
-0.000218
],
[
0.000388,
0.000083,
-0.000544
],
[
-0.000068,
-0.000887,
-0.000058
],
[
0.000041,
-0.000496,
-0.000392
],
[
-0.000192,
-0.000553,
0.000021
],
[
-0.000334,
-0.000378,
0.000164
],
[
-0.000057,
-0.000599,
0.000064
],
[
-0.000255,
-0.000294,
0.000063
],
[
0.001807,
-0.000266,
-0.000026
],
[
0.00138,
0.000055,
-0.000225
],
[
0.000777,
-0.000604,
0.000108
],
[
0.000455,
-0.000295,
-0.000069
],
[
0.000197,
-0.000574,
-0.000009
],
[
-0.000149,
-0.000267,
0.000073
],
[
-0.000234,
-0.000697,
0.000326
],
[
-0.000223,
-0.000053,
0.00006
],
[
0.001037,
-0.000099,
0.000062
],
[
0.001994,
-0.000085,
-0.000021
],
[
0.001084,
-0.000608,
0.00006
],
[
0.001178,
-0.000261,
-0.000342
],
[
0.000396,
-0.000605,
-0.000132
],
[
0.000108,
-0.00029,
0.00001
],
[
0.000162,
-0.000468,
-0.000001
],
[
-0.000092,
-0.000113,
0.00005
],
[
0.00068,
-0.000103,
0.000018
],
[
0.001026,
-0.000226,
0.000039
],
[
0.000485,
-0.000516,
-0.000038
],
[
0.000558,
-0.000578,
-0.000326
],
[
0.000139,
-0.000471,
-0.000084
],
[
-0.000012,
-0.000238,
-0.000128
],
[
0.000217,
0.000074,
-0.000084
],
[
-0.000596,
0.000324,
0.000094
],
[
-0.00038,
0.000359,
0.000054
],
[
-0.000606,
0.000465,
0.000027
],
[
-0.000375,
0.000324,
-0.000063
],
[
-0.000529,
0.000431,
-0.000075
],
[
-0.000508,
0.000312,
0.000312
],
[
-0.000703,
0.000404,
0.000083
],
[
-0.000575,
0.000647,
0.000042
],
[
-0.001032,
0.000538,
0.000101
],
[
-0.000622,
0.00056,
-0.00007
],
[
-0.001055,
0.000486,
-0.00012
],
[
-0.001136,
0.00033,
-0.00021
],
[
-0.001305,
0.000181,
0.00019
],
[
-0.000865,
0.00008,
0.000059
],
[
-0.000626,
0.000268,
0.000096
],
[
-0.000773,
0.000605,
0.000148
],
[
-0.001295,
0.000306,
0.00046
],
[
-0.000943,
0.000455,
0.000342
],
[
-0.000986,
0.000438,
0.000037
],
[
-0.00125,
0.000602,
-0.00009
],
[
-0.001602,
0.00027,
-0.000162
],
[
-0.00129,
-0.00013,
0.000062
],
[
-0.000249,
0.000291,
-0.00011
],
[
-0.000471,
0.000748,
-0.000303
],
[
-0.00062,
0.000476,
-0.000015
],
[
-0.001174,
0.000672,
-0.000013
],
[
-0.001119,
0.000472,
-0.000036
],
[
-0.00116,
0.00045,
0.000047
],
[
-0.001148,
-0.00006,
-0.00017
],
[
-0.000701,
-0.000016,
0.000323
],
[
-0.000947,
-0.000443,
0.000073
],
[
-0.00111,
-0.00046,
0.000091
],
[
-0.000078,
0.000168,
-0.00001
],
[
-0.000319,
0.000377,
-0.000081
],
[
-0.000386,
0.000404,
-0.000029
],
[
-0.001002,
0.000821,
0.000098
],
[
-0.001315,
0.000886,
-0.000125
],
[
-0.001282,
0.000903,
0.000032
],
[
-0.001393,
0.000373,
0.000019
],
[
-0.000104,
-0.000528,
-0.000156
],
[
-0.000108,
-0.000813,
0.000216
],
[
0.000235,
-0.001772,
0.00044
],
[
-0.000256,
0.000391,
-0.000038
],
[
-0.000139,
0.000387,
-0.000051
],
[
-0.000563,
0.000614,
-0.000042
],
[
-0.001045,
0.001509,
-0.00001
],
[
-0.001296,
0.000992,
0.00015
],
[
-0.001671,
0.000755,
-0.000355
],
[
-0.000738,
0.000763,
-0.000321
],
[
0.000305,
0.000077,
-0.000431
],
[
0.000361,
-0.000231,
-0.000231
],
[
0.001132,
-0.0006,
0.004575
],
[
-0.00004,
-0.006226,
-0.000493
],
[
-0.000531,
0.000033,
0.000119
],
[
-0.000276,
0.000015,
0.000113
],
[
-0.000711,
-0.000102,
0.000116
],
[
-0.000309,
-0.000283,
0.000036
],
[
-0.000993,
-0.00055,
0.000093
],
[
-0.000604,
-0.000872,
-0.000014
],
[
-0.001533,
-0.000322,
-0.000228
],
[
-0.000739,
-0.000326,
-0.000089
],
[
-0.000283,
-0.001073,
0.000097
],
[
-0.001657,
-0.000128,
0.00001
],
[
-0.000866,
-0.000122,
0.000042
],
[
-0.001479,
-0.000805,
0.000278
],
[
-0.001102,
-0.000444,
0.000178
],
[
-0.001928,
-0.000813,
0.000307
],
[
-0.001241,
-0.001071,
-0.000186
],
[
-0.001162,
-0.000576,
-0.000061
],
[
-0.001014,
-0.001077,
0.000178
],
[
-0.001712,
-0.000474,
-0.000058
],
[
-0.001752,
-0.000152,
-0.000157
],
[
-0.002087,
-0.001145,
-0.000349
],
[
-0.002511,
-0.001242,
0.000149
],
[
-0.002235,
-0.001286,
-0.000262
],
[
-0.002002,
-0.001231,
-0.000167
],
[
-0.001786,
-0.001165,
-0.000025
],
[
-0.001241,
-0.00082,
-0.000096
],
[
-0.000402,
-0.000188,
-0.000092
],
[
-0.00069,
0.000171,
-0.000517
],
[
-0.001685,
-0.001499,
0.000026
],
[
-0.00234,
-0.001857,
-0.000218
],
[
-0.002457,
-0.002309,
-0.00014
],
[
-0.001627,
-0.001206,
-0.000251
],
[
-0.001886,
-0.001559,
0.00008
],
[
-0.000846,
-0.000807,
0.000103
],
[
-0.000754,
-0.000644,
0.000025
],
[
-0.000301,
-0.000217,
-0.00007
],
[
-0.000178,
-0.000529,
0.001292
],
[
-0.001476,
-0.000872,
-0.00033
],
[
-0.00099,
-0.00128,
-0.001211
],
[
-0.002059,
-0.002669,
-0.000155
],
[
-0.000908,
-0.001172,
-0.000649
],
[
-0.001249,
-0.001363,
-0.000314
],
[
-0.001307,
-0.00142,
-0.000004
],
[
-0.001255,
-0.001251,
0.000526
],
[
-0.000602,
-0.001118,
0.000126
],
[
-0.000527,
-0.000519,
0.000089
],
[
-0.000032,
-0.000619,
-0.000054
],
[
-0.003528,
-0.002866,
-0.000077
],
[
-0.000057,
-0.004845,
-0.001529
],
[
-0.002258,
-0.00212,
-0.001965
],
[
-0.001002,
-0.001825,
-0.000593
],
[
0.000595,
-0.000967,
-0.00054
],
[
-0.000856,
-0.001625,
0.000197
],
[
-0.000677,
-0.001382,
0.000255
],
[
-0.000838,
-0.001527,
0.000382
],
[
-0.000779,
-0.001716,
-0.000295
],
[
-0.000265,
-0.000565,
0.000079
],
[
0.000179,
-0.000279,
-0.000007
],
[
0.033385,
0.058653,
-0.000545
],
[
-0.079021,
-0.079938,
0.000298
],
[
0.009067,
0.031064,
0.001669
],
[
-0.04436,
0.034381,
0.000316
],
[
0.067139,
0.029632,
0.000687
],
[
-0.065104,
-0.098031,
-0.000397
],
[
0.04089,
0.025443,
0.00168
],
[
-0.050305,
-0.00686,
-0.00122
],
[
0.070473,
0.020015,
0.001058
],
[
-0.067576,
-0.122112,
-0.001047
],
[
0.053896,
0.035414,
0.002335
],
[
-0.069124,
-0.0344,
-0.001662
],
[
0.071502,
0.006825,
-0.000256
],
[
-0.078048,
-0.143829,
-0.002152
],
[
0.05346,
0.055376,
0.001504
],
[
-0.073092,
-0.040641,
-0.000602
],
[
0.065093,
-0.002034,
0.001325
],
[
-0.074813,
-0.159395,
-0.000473
],
[
0.064132,
0.077794,
0.001711
],
[
-0.065247,
-0.033101,
-0.001013
],
[
0.051403,
0.00004,
0.00095
],
[
-0.073694,
-0.164726,
-0.00035
],
[
0.050221,
0.087204,
-0.000055
],
[
-0.004873,
-0.028936,
-0.001009
],
[
0.054205,
0.01892,
0.001228
],
[
-0.098939,
-0.179236,
-0.000335
],
[
0.050563,
0.057289,
0.000665
],
[
0.047933,
-0.006052,
0.000179
],
[
0.001407,
0.054427,
0.002326
],
[
0.061834,
-0.01878,
-0.00214
],
[
-0.022467,
0.011786,
0.000712
],
[
0.085295,
-0.001665,
-0.000728
],
[
-0.014252,
0.008119,
0.001274
],
[
0.087852,
0.112944,
0.000634
],
[
0.155631,
-0.043389,
-0.000469
],
[
-0.164831,
-0.00368,
0.001009
],
[
0.05182,
-0.011497,
-0.000825
],
[
-0.154527,
0.004023,
0.00074
],
[
0.032564,
-0.015175,
-0.000239
],
[
-0.166097,
0.006848,
0.000516
],
[
0.020084,
0.002424,
-0.000205
],
[
-0.169873,
-0.001587,
0.000456
],
[
-0.054218,
-0.058282,
-0.000588
],
[
0.032815,
-0.009354,
-0.000455
],
[
-0.05896,
0.109277,
-0.001774
],
[
0.14539,
-0.128073,
0.000346
],
[
-0.047621,
0.005512,
-0.00152
],
[
0.051731,
-0.007312,
-0.001567
],
[
-0.06027,
0.099232,
0.00013
],
[
0.06494,
-0.032827,
0.000885
],
[
-0.058687,
0.024783,
-0.000914
],
[
0.050517,
-0.031107,
-0.000468
],
[
-0.076529,
0.115555,
-0.000233
],
[
0.0661,
-0.006982,
-0.000389
],
[
-0.059166,
0.026267,
-0.000236
],
[
0.063799,
-0.049693,
0.000166
],
[
-0.078435,
0.149174,
-0.000079
],
[
0.052089,
0.015962,
0.001835
],
[
-0.050679,
0.028121,
-0.000501
],
[
0.062785,
-0.076056,
0.001819
],
[
-0.076313,
0.164749,
-0.001135
],
[
0.044412,
0.041263,
0.000978
],
[
0.052865,
-0.079448,
0.000513
],
[
-0.071473,
0.174636,
-0.001017
],
[
0.03082,
0.048367,
0.000247
],
[
0.093815,
0.003032,
-0.001211
],
[
-0.011698,
-0.004594,
0.001687
],
[
0.086501,
0.004676,
-0.001719
],
[
-0.012968,
-0.012093,
0.00089
],
[
0.066925,
0.019063,
-0.002465
],
[
0.010973,
-0.05514,
0.001367
],
[
0.052516,
0.006477,
-0.001043
],
[
0.048969,
-0.0515,
0.000141
],
[
-0.104979,
0.178194,
-0.000474
],
[
0.018732,
0.042887,
0.000545
],
[
0.017905,
-0.00128,
-0.000502
],
[
-0.163155,
-0.007236,
0.001845
],
[
0.031391,
0.012436,
-0.001007
],
[
-0.152904,
-0.00482,
0.001475
],
[
0.048289,
0.010006,
-0.001463
],
[
-0.165319,
0.00808,
0.001329
],
[
0.156552,
0.042143,
-0.000599
],
[
0.068976,
-0.075611,
0.001019
],
[
-0.081226,
0.183289,
0.000037
],
[
-0.194606,
0.035118,
0.000859
],
[
0.153227,
-0.0001,
-0.00062
],
[
-0.092387,
0.017555,
-0.00044
],
[
0.124496,
0.0104,
-0.001599
],
[
-0.079913,
0.011394,
0.0013
],
[
0.122941,
0.006243,
-0.000502
],
[
-0.07848,
0.010768,
-0.000851
],
[
-0.025065,
0.090693,
-0.000781
],
[
0.065816,
-0.100969,
0.00063
],
[
-0.005418,
0.042842,
-0.001926
],
[
-0.072089,
0.01139,
0.001245
],
[
0.026728,
0.022292,
-0.000921
],
[
-0.088268,
-0.00533,
0.002634
],
[
0.046144,
-0.01133,
-0.001511
],
[
-0.085805,
0.001235,
0.000807
],
[
0.032834,
-0.001878,
-0.001162
],
[
-0.085342,
-0.000181,
-0.000262
],
[
0.000606,
0.084592,
-0.001223
],
[
0.045577,
-0.091992,
0.001238
],
[
0.000217,
0.058746,
-0.001709
],
[
-0.053598,
-0.027379,
0.000452
],
[
0.017034,
0.058297,
0.000202
],
[
0.049918,
-0.102539,
0.001258
],
[
-0.016557,
0.066153,
0.000062
],
[
-0.012549,
-0.033638,
0.001757
],
[
0.040633,
0.042121,
-0.001264
],
[
0.078804,
-0.10769,
-0.00076
],
[
-0.011808,
0.08061,
-0.000168
],
[
-0.018518,
-0.043985,
0.002494
],
[
0.047426,
0.050288,
-0.001171
],
[
0.091593,
-0.125258,
0.001742
],
[
-0.039496,
0.083754,
-0.000832
],
[
-0.022029,
-0.054501,
0.001728
],
[
0.006564,
0.09733,
-0.000925
],
[
0.099307,
-0.156061,
0.0007
],
[
-0.015471,
0.086516,
0.000012
],
[
0.017963,
-0.022024,
0.000032
],
[
0.154682,
0.124077,
0.000927
],
[
-0.023155,
-0.103185,
-0.002213
],
[
0.050155,
0.02033,
0.002239
],
[
0.003005,
0.078187,
-0.000418
],
[
0.120495,
-0.003139,
-0.000393
],
[
-0.08094,
-0.0121,
0.000086
],
[
0.120492,
-0.005024,
-0.002537
],
[
-0.082149,
-0.005885,
0.001021
],
[
0.127269,
-0.004936,
-0.000782
],
[
-0.093979,
-0.024534,
0.001106
],
[
0.153077,
-0.002976,
-0.002208
],
[
-0.190906,
-0.026998,
0.001409
],
[
-0.088196,
-0.19398,
-0.000718
],
[
0.028456,
0.006649,
-0.001619
],
[
-0.089268,
0.000917,
0.000905
],
[
0.030736,
0.013964,
-0.000985
],
[
-0.09036,
0.008393,
0.000652
],
[
0.016001,
-0.026186,
-0.002247
],
[
-0.086606,
-0.00928,
0.001049
],
[
-0.030024,
-0.043307,
-0.000976
],
[
0.053313,
0.099687,
0.001554
],
[
-0.043265,
-0.109616,
-0.00101
],
[
0.043314,
0.079966,
-0.000693
],
[
-0.009237,
-0.110137,
-0.001337
],
[
-0.02248,
-0.063249,
-0.002339
],
[
0.048263,
0.11147,
0.001648
],
[
0.000317,
-0.086808,
0.001801
],
[
-0.040327,
0.04395,
0.001376
],
[
-0.025305,
-0.087037,
-0.000809
],
[
0.069603,
0.113525,
0.000755
],
[
0.020334,
-0.085531,
-0.001356
],
[
-0.021676,
0.045934,
0.0019
],
[
-0.037186,
-0.104938,
-0.001963
],
[
0.087162,
0.125156,
0.00213
],
[
0.0139,
-0.072673,
-0.000827
],
[
-0.007938,
0.053358,
-0.000462
],
[
-0.057713,
-0.111819,
-0.002051
],
[
0.094902,
0.135285,
0.001343
],
[
0.013794,
-0.09306,
-0.000487
],
[
0.030086,
0.022303,
0.001195
],
[
-0.025638,
-0.100185,
-0.000742
],
[
0.100979,
0.167751,
0.001303
],
[
-0.045162,
-0.162033,
-0.000319
],
[
0.031754,
0.058369,
-0.000253
],
[
-0.079337,
-0.080103,
-0.000198
],
[
0.008892,
0.03073,
0.001912
],
[
-0.044067,
0.033694,
0.000369
],
[
0.067901,
0.028349,
0.001161
],
[
-0.064669,
-0.098263,
-0.000294
],
[
0.041128,
0.025176,
0.001892
],
[
-0.050673,
-0.008538,
-0.000865
],
[
0.071495,
0.020788,
0.000922
],
[
-0.067371,
-0.122467,
-0.000294
],
[
0.054279,
0.034912,
0.002399
],
[
-0.068888,
-0.034572,
-0.000544
],
[
0.070921,
0.007525,
-0.00043
],
[
-0.078414,
-0.144001,
-0.001528
],
[
0.052809,
0.056017,
0.001057
],
[
-0.07319,
-0.039743,
-0.000727
],
[
0.064789,
-0.002056,
0.001169
],
[
-0.075198,
-0.159529,
-0.001274
],
[
0.063699,
0.077336,
0.001613
],
[
-0.065146,
-0.033195,
-0.001432
],
[
0.052493,
-0.00053,
0.000979
],
[
-0.074085,
-0.164768,
0.000511
],
[
0.051543,
0.086602,
0.000585
],
[
-0.005372,
-0.029301,
0.000549
],
[
0.052713,
0.019524,
0.001859
],
[
-0.098132,
-0.180009,
-0.000539
],
[
0.049628,
0.058552,
0.000001
],
[
0.047591,
-0.004728,
-0.000286
],
[
0.001073,
0.053791,
0.001763
],
[
0.061561,
-0.019107,
-0.001593
],
[
-0.022178,
0.011894,
0.0014
],
[
0.085376,
-0.002286,
-0.000508
],
[
-0.013752,
0.008335,
0.000769
],
[
0.088258,
0.112377,
-0.000436
],
[
0.155728,
-0.041989,
-0.000616
],
[
-0.164993,
-0.004148,
0.001223
],
[
0.051392,
-0.011683,
-0.000799
],
[
-0.155041,
0.004224,
0.001104
],
[
0.032362,
-0.015756,
-0.000285
],
[
-0.165662,
0.006934,
0.000197
],
[
0.02064,
0.00214,
0.000362
],
[
-0.16952,
-0.001571,
-0.000083
],
[
-0.053634,
-0.057151,
-0.001
],
[
0.031821,
-0.009378,
0.00085
],
[
-0.058565,
0.108828,
-0.001859
],
[
0.145201,
-0.127939,
0.000518
],
[
-0.0474,
0.006704,
-0.001528
],
[
0.052499,
-0.006879,
-0.001364
],
[
-0.060295,
0.099571,
-0.000694
],
[
0.063763,
-0.032727,
0.001184
],
[
-0.058462,
0.025054,
-0.000604
],
[
0.050352,
-0.030559,
-0.00043
],
[
-0.076087,
0.115869,
0.000133
],
[
0.066723,
-0.005757,
-0.000246
],
[
-0.059308,
0.025183,
-0.000339
],
[
0.063122,
-0.049985,
-0.000045
],
[
-0.078843,
0.148989,
-0.000224
],
[
0.051439,
0.015887,
0.001268
],
[
-0.050343,
0.028114,
-0.000773
],
[
0.063041,
-0.075541,
0.001983
],
[
-0.07648,
0.164859,
-0.001676
],
[
0.044302,
0.041997,
0.000932
],
[
0.053364,
-0.079443,
0.000705
],
[
-0.072051,
0.17498,
-0.000747
],
[
0.031436,
0.048263,
0.000319
],
[
0.094487,
0.002921,
-0.001128
],
[
-0.010798,
-0.004681,
0.000982
],
[
0.086605,
0.005441,
-0.001617
],
[
-0.013751,
-0.011867,
0.001286
],
[
0.066593,
0.019503,
-0.002921
],
[
0.010945,
-0.055077,
0.000895
],
[
0.05215,
0.005297,
-0.00227
],
[
0.047934,
-0.052322,
-0.00071
],
[
-0.104468,
0.178928,
-0.000402
],
[
0.018871,
0.04233,
0.001207
],
[
0.018557,
-0.001364,
-0.00058
],
[
-0.163502,
-0.00742,
0.001358
],
[
0.031571,
0.013166,
-0.00104
],
[
-0.152866,
-0.004265,
0.001613
],
[
0.047995,
0.010529,
-0.001417
],
[
-0.164083,
0.008232,
0.001689
],
[
0.156635,
0.040849,
-0.000796
],
[
0.068256,
-0.075718,
0.000244
],
[
-0.080781,
0.182971,
0.000468
],
[
-0.194161,
0.034935,
0.001421
],
[
0.15385,
-0.000041,
-0.000119
],
[
-0.092975,
0.01805,
-0.000159
],
[
0.124411,
0.010242,
-0.001564
],
[
-0.079763,
0.011292,
0.001055
],
[
0.12251,
0.005707,
-0.000164
],
[
-0.078146,
0.010909,
-0.001453
],
[
-0.024542,
0.090305,
-0.000554
],
[
0.065023,
-0.100012,
0.000723
],
[
-0.00601,
0.042521,
-0.002779
],
[
-0.072441,
0.010826,
0.001058
],
[
0.02674,
0.022392,
-0.000701
],
[
-0.088568,
-0.005429,
0.002716
],
[
0.045954,
-0.011536,
-0.001437
],
[
-0.085671,
0.001771,
0.00048
],
[
0.033529,
-0.001408,
-0.001559
],
[
-0.085596,
0.000019,
0.000414
],
[
0.000788,
0.084838,
-0.00172
],
[
0.045262,
-0.091727,
0.00092
],
[
0.000515,
0.058858,
-0.002606
],
[
-0.053722,
-0.027805,
0.000459
],
[
0.016903,
0.058533,
-0.000522
],
[
0.050153,
-0.102976,
0.000956
],
[
-0.016333,
0.066533,
-0.000757
],
[
-0.011882,
-0.034329,
0.001209
],
[
0.040503,
0.042027,
-0.001509
],
[
0.079015,
-0.108167,
-0.001233
],
[
-0.011763,
0.08075,
-0.000489
],
[
-0.018389,
-0.044322,
0.002044
],
[
0.047223,
0.049808,
-0.000807
],
[
0.091588,
-0.124693,
0.001
],
[
-0.039694,
0.084079,
-0.000985
],
[
-0.022097,
-0.054839,
0.001091
],
[
0.006564,
0.096179,
-0.001155
],
[
0.098739,
-0.156157,
0.001033
],
[
-0.01529,
0.085734,
-0.000612
],
[
0.0179,
-0.022144,
-0.000507
],
[
0.155246,
0.12425,
0.001479
],
[
-0.023494,
-0.103215,
-0.001995
],
[
0.050639,
0.019855,
0.002235
],
[
0.002901,
0.078459,
-0.001063
],
[
0.120276,
-0.002683,
-0.000055
],
[
-0.080978,
-0.012274,
0.00058
],
[
0.120494,
-0.005362,
-0.002096
],
[
-0.081933,
-0.005559,
0.00039
],
[
0.12673,
-0.004565,
-0.000922
],
[
-0.093924,
-0.025292,
0.000825
],
[
0.152599,
-0.002749,
-0.001913
],
[
-0.190551,
-0.0268,
0.001364
],
[
-0.088184,
-0.194155,
-0.000413
],
[
0.029003,
0.00634,
-0.002108
],
[
-0.08928,
0.000284,
0.001098
],
[
0.031107,
0.014196,
-0.000829
],
[
-0.090636,
0.00886,
0.00101
],
[
0.015866,
-0.026299,
-0.002499
],
[
-0.087083,
-0.009141,
0.001529
],
[
-0.029321,
-0.043401,
-0.001867
],
[
0.052583,
0.098704,
0.001754
],
[
-0.043443,
-0.109135,
-0.000663
],
[
0.043328,
0.079972,
-0.000609
],
[
-0.008171,
-0.110754,
-0.001892
],
[
-0.022377,
-0.062857,
-0.002851
],
[
0.048521,
0.111976,
0.000687
],
[
-0.000373,
-0.087253,
0.000882
],
[
-0.040702,
0.044601,
0.000552
],
[
-0.02526,
-0.087892,
-0.001813
],
[
0.069992,
0.114325,
0.000021
],
[
0.020144,
-0.085924,
-0.001658
],
[
-0.020917,
0.046669,
0.000934
],
[
-0.036972,
-0.104902,
-0.002559
],
[
0.086797,
0.124323,
0.001429
],
[
0.013214,
-0.072865,
-0.000626
],
[
-0.007687,
0.052879,
-0.001724
],
[
-0.057714,
-0.111248,
-0.002017
],
[
0.094706,
0.13515,
0.000848
],
[
0.013599,
-0.091745,
-0.000718
],
[
0.029928,
0.022685,
0.000974
],
[
-0.026801,
-0.099988,
-0.000354
],
[
0.101588,
0.168101,
0.002271
],
[
-0.044534,
-0.162152,
0.000001
]
] | null |
[] | null | null | null | -1,085.681266 | null | 0.040996 | 0.213243 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "24", "NKDIM": "24", "NBANDS": "1176", "NEDOS": "201", "NIONS": "766", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "4904", "IRDMAX": "14538", "NGX": "324", "NGY": "324", "NGZ": "70", "NGXF": "648", "NGYF": "648", "NGZF": "140", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "7", "NBLOCK": "1", "KBLOCK": "7", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "1552.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.21E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "11632768063159782295678260392392218904973653303941151734771775878990632107700077585135682805042960377908238142405946314735248083367934480912009825710112023", "id": "MD_1163276806315978229567826"}
|
MD_1163276806315978229567826
| 2025-03-05T11:53:21 |
6413754304407073461752545241599756906552089306513035385996071758009142377095930679969797910244846302897331958061498925081499274121100320984706367798056954
|
PO_6413754304407073461752545
|
{"outcar": {"DENC": "-44122.71435844", "E": "-0.00069", "EATOM": "21097.74247363", "EBANDS": "-1925.28397814", "EENTRO": "-0.03513525", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5470", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "16", "IZMIN": "-17", "NGX": "648", "NGY": "648", "NGZ": "140", "PSCENC": "1244.58894079", "TEWEN": "20578.26134700", "TOTEN": {"value": -1085.68133373, "units": "eV"}, "XCENC": "-37222.94252388"}, "hash": "11947437535069665502826649178391440381315878160251768711818826063774721548125735904843650209441738147602044215324375390190056811088667618233082741215643739", "id": "MD_1194743753506966550282664"}
|
MD_1194743753506966550282664
| null |
[
"Zn__2_atom__5-1"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2025-02-27T19:43:51 |
1017015491844963538316890292929726178132402332463162707244286970351671848936409410740380453769762626501549570770447458759245525213320857081015288257799725
|
CO_1017015491844963538316890
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg382Zn
|
Mg382Zn
|
A382B
|
[
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.9973890339425587,
0.0026109660574412533
] | 2 | 383 |
[
[
24.6019382477,
-42.6118070097,
0
],
[
-49.2038764954,
0,
0
],
[
0,
0,
-5.1909956932
]
] |
[
[
15.89395,
25.85601,
1.29773
],
[
65.42439,
28.56849,
1.29739
],
[
16.62822,
7.25676,
1.2978
],
[
15.69602,
8.81368,
3.8933
],
[
16.60791,
10.44181,
1.29779
],
[
15.67358,
11.99203,
3.89329
],
[
16.57626,
13.62101,
1.298
],
[
15.61866,
15.19457,
3.89357
],
[
16.53321,
16.79308,
1.29792
],
[
15.55762,
18.36206,
3.89311
],
[
16.47052,
19.95815,
1.29761
],
[
15.45163,
21.45134,
3.89315
],
[
16.3672,
23.09218,
1.29809
],
[
15.27407,
24.42864,
3.8936
],
[
64.24073,
27.26087,
3.89336
],
[
13.84837,
8.7436,
1.2978
],
[
12.91099,
10.29204,
3.8933
],
[
13.82392,
11.91111,
1.2978
],
[
12.88235,
13.45036,
3.8933
],
[
13.79506,
15.05581,
1.29762
],
[
12.80292,
16.57763,
3.89316
],
[
13.7285,
18.16971,
1.29799
],
[
12.70048,
19.67134,
3.89362
],
[
13.63058,
21.25074,
1.2979
],
[
61.7723,
22.71966,
3.89333
],
[
62.66742,
24.28732,
1.29757
],
[
61.58833,
25.74807,
3.89358
],
[
62.55384,
27.28877,
1.29811
],
[
61.57372,
28.80718,
3.89296
],
[
62.62568,
30.29987,
1.29771
],
[
11.05718,
10.22359,
1.2978
],
[
10.11323,
11.7662,
3.8933
],
[
11.02476,
13.37321,
1.2978
],
[
10.07425,
14.9065,
3.8933
],
[
10.98087,
16.50058,
1.29826
],
[
59.17326,
18.00289,
3.89346
],
[
60.09181,
19.59516,
1.2976
],
[
59.06142,
21.08887,
3.8931
],
[
59.96432,
22.67261,
1.29803
],
[
58.9361,
24.17287,
3.89333
],
[
59.83168,
25.75055,
1.29767
],
[
58.86314,
27.28361,
3.89309
],
[
59.81402,
28.83657,
1.29795
],
[
8.25472,
11.70473,
1.2978
],
[
56.50822,
13.24605,
3.8933
],
[
57.41574,
14.84114,
1.2978
],
[
56.45791,
16.37613,
3.8933
],
[
57.35615,
17.97257,
1.29757
],
[
56.3414,
19.47789,
3.89311
],
[
57.25127,
21.07306,
1.29791
],
[
56.24038,
22.58745,
3.89344
],
[
57.13589,
24.17291,
1.29758
],
[
56.16543,
25.71428,
3.89342
],
[
57.07405,
27.28967,
1.29824
],
[
56.14569,
28.85367,
3.89315
],
[
57.09576,
30.4086,
1.29764
],
[
54.64827,
13.19594,
1.29781
],
[
53.69401,
14.74136,
3.89331
],
[
54.59632,
16.32759,
1.29781
],
[
53.63636,
17.87115,
3.89331
],
[
54.5277,
19.47094,
1.29787
],
[
53.53143,
20.99067,
3.89347
],
[
54.43342,
22.58911,
1.29804
],
[
53.46316,
24.12623,
3.89316
],
[
54.35477,
25.71236,
1.2978
],
[
53.42525,
27.27562,
3.89315
],
[
54.33529,
28.85387,
1.29742
],
[
51.83632,
14.70435,
1.29781
],
[
50.88194,
16.25746,
3.89331
],
[
51.78039,
17.83926,
1.29781
],
[
50.82405,
19.39464,
3.89331
],
[
51.70883,
20.9925,
1.29789
],
[
50.74908,
22.52604,
3.89317
],
[
51.63807,
24.12584,
1.29749
],
[
50.71016,
25.68311,
3.89341
],
[
51.59644,
27.27377,
1.29803
],
[
50.68986,
28.84529,
3.89326
],
[
51.59251,
30.42531,
1.29763
],
[
49.02902,
16.23237,
1.29781
],
[
48.07811,
17.79431,
3.89332
],
[
48.9754,
19.37554,
1.29781
],
[
48.02634,
20.9418,
3.89332
],
[
48.92159,
22.52234,
1.29782
],
[
47.97881,
24.09456,
3.89332
],
[
48.8758,
25.67598,
1.29782
],
[
47.94429,
27.25423,
3.89332
],
[
48.8488,
28.8369,
1.29782
],
[
46.23088,
17.77836,
1.29782
],
[
45.28557,
19.34849,
3.89332
],
[
46.18427,
20.93097,
1.29782
],
[
45.24342,
22.50551,
3.89332
],
[
46.14292,
24.08851,
1.29782
],
[
45.20986,
25.66774,
3.89332
],
[
46.11377,
27.25177,
1.29782
],
[
45.191,
28.83459,
3.89332
],
[
46.10317,
30.41897,
1.29782
],
[
64.35083,
30.16738,
3.89364
],
[
65.49295,
31.58138,
1.29811
],
[
64.51014,
33.1387,
3.89295
],
[
65.58385,
34.63103,
1.29817
],
[
64.63447,
36.19124,
3.89369
],
[
65.65231,
37.73488,
1.29756
],
[
64.72165,
39.3062,
3.89351
],
[
65.70523,
40.88205,
1.29726
],
[
64.78466,
42.46475,
3.893
],
[
41.14799,
1.43685,
1.29797
],
[
40.22584,
3.03435,
3.89298
],
[
41.18927,
4.61791,
1.29783
],
[
40.27551,
6.2341,
3.89329
],
[
41.20985,
7.7843,
1.29779
],
[
40.29796,
9.41244,
3.8933
],
[
41.23016,
10.96926,
1.2978
],
[
61.67098,
31.85496,
3.89336
],
[
62.73174,
33.34314,
1.29788
],
[
61.78231,
34.90302,
3.89348
],
[
62.81823,
36.41751,
1.29724
],
[
61.88315,
37.97886,
3.89342
],
[
62.89297,
39.51506,
1.29852
],
[
61.95939,
41.08902,
3.89329
],
[
38.35201,
0.02498,
1.2977
],
[
37.41836,
1.61493,
3.89365
],
[
38.39941,
3.16476,
1.298
],
[
37.48428,
4.77577,
3.8933
],
[
38.42586,
6.315,
1.2978
],
[
37.51293,
7.93408,
3.8933
],
[
38.45031,
9.48251,
1.2978
],
[
58.88789,
30.39254,
3.89357
],
[
59.88681,
31.92011,
1.29788
],
[
58.96299,
33.48475,
3.89316
],
[
59.98019,
35.00549,
1.29797
],
[
59.04864,
36.5738,
3.89335
],
[
60.06114,
38.10382,
1.29778
],
[
59.13129,
39.67693,
3.89368
],
[
60.13422,
41.20891,
1.29757
],
[
34.59568,
0.18515,
3.8932
],
[
35.59215,
1.71351,
1.29797
],
[
34.67619,
3.31961,
3.8933
],
[
35.6267,
4.8529,
1.2978
],
[
34.71517,
6.45991,
3.8933
],
[
35.65912,
8.00251,
1.2978
],
[
56.17587,
31.98026,
3.89312
],
[
57.1599,
33.52216,
1.29769
],
[
56.23357,
35.09716,
3.89371
],
[
57.236,
36.63596,
1.29787
],
[
56.30547,
38.21334,
3.89319
],
[
57.30521,
39.74354,
1.29781
],
[
56.37331,
41.33486,
3.8934
],
[
32.77355,
0.24548,
1.29807
],
[
31.85597,
1.84998,
3.8933
],
[
32.8138,
3.38497,
1.2978
],
[
31.90628,
4.98007,
3.8933
],
[
32.85666,
6.52138,
1.2978
],
[
53.42241,
30.4273,
3.89359
],
[
54.36763,
31.98906,
1.298
],
[
53.45151,
33.57122,
3.89317
],
[
54.42049,
35.1184,
1.29771
],
[
53.50544,
36.70303,
3.89353
],
[
54.48943,
38.23668,
1.29805
],
[
53.56114,
39.83595,
3.89369
],
[
54.54889,
41.36453,
1.29748
],
[
29.03442,
0.35496,
3.89331
],
[
29.99438,
1.89853,
1.29781
],
[
29.09207,
3.48475,
3.89331
],
[
30.04633,
5.03017,
1.29781
],
[
50.69799,
32.00635,
3.89341
],
[
51.62012,
33.57239,
1.29786
],
[
50.72237,
35.1598,
3.89312
],
[
51.67213,
36.71202,
1.2977
],
[
50.76656,
38.30858,
3.89314
],
[
51.72946,
39.84403,
1.29807
],
[
50.82405,
41.44328,
3.89331
],
[
27.17846,
0.38687,
1.29781
],
[
26.28,
1.96864,
3.89331
],
[
27.23438,
3.52177,
1.29781
],
[
47.93153,
30.41897,
3.89332
],
[
48.8488,
32.00103,
1.29782
],
[
47.94429,
33.5837,
3.89332
],
[
48.8758,
35.16195,
1.29782
],
[
47.97881,
36.74336,
3.89332
],
[
48.92159,
38.31558,
1.29782
],
[
48.02635,
39.89613,
3.89332
],
[
48.97541,
41.46239,
1.29781
],
[
23.47617,
0.43181,
3.89332
],
[
24.42709,
1.99374,
1.29781
],
[
45.191,
32.00333,
3.89332
],
[
46.11376,
33.58615,
1.29782
],
[
45.20985,
35.17019,
3.89332
],
[
46.14292,
36.74941,
1.29782
],
[
45.24342,
38.33241,
3.89332
],
[
46.18427,
39.90696,
1.29782
],
[
45.28557,
41.48943,
3.89332
],
[
21.62894,
0.44775,
1.29782
],
[
37.5472,
15.94329,
3.89332
],
[
38.44369,
17.56337,
1.29782
],
[
37.50059,
19.17104,
3.89332
],
[
38.40155,
20.78664,
1.29782
],
[
37.45925,
22.39378,
3.89332
],
[
38.36798,
24.0047,
1.29782
],
[
37.43009,
25.61081,
3.89332
],
[
38.34913,
27.21812,
1.29782
],
[
34.81995,
14.29928,
3.89331
],
[
35.71084,
15.92734,
1.29782
],
[
34.76632,
17.53632,
3.89331
],
[
35.65907,
19.16021,
1.29782
],
[
34.71251,
20.76981,
3.89332
],
[
35.61154,
22.38773,
1.29782
],
[
34.66673,
23.99646,
3.89332
],
[
35.57702,
25.60834,
1.29782
],
[
34.63973,
27.21582,
3.89332
],
[
35.56425,
28.82388,
1.29782
],
[
32.10165,
12.6371,
3.89331
],
[
32.98907,
14.27418,
1.29781
],
[
32.04572,
15.8824,
3.89331
],
[
32.93118,
17.51721,
1.29781
],
[
31.98828,
19.13146,
3.89335
],
[
32.84789,
20.74804,
1.2978
],
[
31.91726,
22.36191,
3.89344
],
[
32.79305,
23.9834,
1.29782
],
[
31.86736,
25.59087,
3.89293
],
[
32.76286,
27.20658,
1.29829
],
[
29.3882,
10.95531,
3.89331
],
[
30.27574,
12.60009,
1.29781
],
[
29.33624,
14.20406,
3.89331
],
[
30.21808,
15.85049,
1.29781
],
[
29.27432,
17.46792,
3.89339
],
[
30.12163,
19.10886,
1.29794
],
[
29.18367,
20.72096,
3.89307
],
[
30.03902,
22.35788,
1.2981
],
[
29.10084,
23.96268,
3.89331
],
[
29.99709,
25.58829,
1.29722
],
[
29.06492,
27.2041,
3.89351
],
[
29.98331,
28.81922,
1.29795
],
[
26.673,
9.25652,
3.8933
],
[
27.56454,
10.9052,
1.2978
],
[
26.63015,
12.5003,
3.8933
],
[
27.51423,
14.15552,
1.2978
],
[
26.57715,
15.77311,
3.89311
],
[
27.42088,
17.41534,
1.29787
],
[
26.49736,
19.03494,
3.89311
],
[
27.31697,
20.6992,
1.29773
],
[
26.37771,
22.30829,
3.89341
],
[
27.23164,
23.96355,
1.29787
],
[
26.29314,
25.57442,
3.89289
],
[
27.19549,
27.20469,
1.29817
],
[
23.94999,
7.54745,
3.8933
],
[
24.84784,
9.19505,
1.2978
],
[
23.91756,
10.77805,
3.8933
],
[
24.80887,
12.43495,
1.2978
],
[
23.87525,
14.04319,
3.89327
],
[
24.73836,
15.67397,
1.29779
],
[
23.82491,
17.30278,
3.89349
],
[
24.63911,
18.97223,
1.29772
],
[
23.72608,
20.58561,
3.89316
],
[
24.48799,
22.2918,
1.29795
],
[
23.55451,
23.91897,
3.89372
],
[
24.40312,
25.56307,
1.29748
],
[
23.50738,
27.19713,
3.89317
],
[
24.41279,
28.83831,
1.29789
],
[
21.21569,
5.83725,
3.8933
],
[
22.12013,
7.47901,
1.2978
],
[
21.19124,
9.05015,
3.8933
],
[
22.09148,
10.7009,
1.2978
],
[
21.15579,
12.29429,
3.89322
],
[
22.04572,
13.9179,
1.29825
],
[
21.1289,
15.54783,
3.89405
],
[
21.98202,
17.18112,
1.29809
],
[
21.07137,
18.80677,
3.8929
],
[
21.87354,
20.48686,
1.29783
],
[
20.96368,
22.10816,
3.89326
],
[
21.63532,
23.87225,
1.29783
],
[
20.71649,
25.54083,
3.89295
],
[
21.59222,
27.19352,
1.29785
],
[
19.37968,
5.76718,
1.2978
],
[
18.44973,
7.32924,
3.89329
],
[
19.35723,
8.96923,
1.29779
],
[
18.42595,
10.52638,
3.89329
],
[
19.33893,
12.16491,
1.29798
],
[
18.40355,
13.77299,
3.89333
],
[
19.29658,
15.39228,
1.29752
],
[
18.36816,
17.00986,
3.89346
],
[
19.23785,
18.63228,
1.29812
],
[
18.30385,
20.26259,
3.89332
],
[
19.13637,
21.91904,
1.29769
],
[
18.21224,
23.57944,
3.89352
],
[
18.75495,
25.4707,
1.29728
],
[
18.04644,
27.32502,
3.8934
],
[
19.10486,
29.15074,
1.29822
],
[
37.41949,
28.82388,
3.89332
],
[
38.34913,
30.42967,
1.29782
],
[
37.43009,
32.03697,
3.89332
],
[
38.36798,
33.64309,
1.29782
],
[
37.45925,
35.254,
3.89332
],
[
38.40155,
36.86114,
1.29782
],
[
37.50059,
38.47674,
3.89332
],
[
38.44369,
40.08441,
1.29782
],
[
37.54721,
41.70449,
3.89332
],
[
34.63973,
30.43196,
3.89332
],
[
35.57702,
32.03944,
1.29782
],
[
34.66673,
33.65133,
3.89332
],
[
35.61154,
35.26006,
1.29782
],
[
34.71251,
36.87797,
3.89332
],
[
35.65907,
38.48758,
1.29782
],
[
34.76632,
40.11147,
3.89331
],
[
35.71083,
41.72044,
1.29782
],
[
10.21801,
0.73669,
3.89331
],
[
31.85462,
28.82038,
3.89337
],
[
32.7638,
30.43301,
1.29736
],
[
31.88292,
32.05268,
3.89323
],
[
32.80037,
33.66359,
1.29781
],
[
31.93654,
35.28935,
3.89313
],
[
32.85652,
36.89824,
1.29788
],
[
32.00051,
38.52157,
3.89329
],
[
32.93118,
40.13058,
1.29781
],
[
32.04572,
41.76538,
3.89331
],
[
8.38713,
0.7618,
1.29781
],
[
7.49971,
2.39886,
3.89331
],
[
29.08804,
30.44166,
3.89334
],
[
30.01133,
32.05752,
1.29816
],
[
29.14946,
33.69727,
3.89344
],
[
30.06378,
35.30611,
1.29765
],
[
29.21641,
36.9428,
3.89352
],
[
30.14056,
38.55906,
1.29771
],
[
29.28276,
40.1899,
3.89325
],
[
30.21808,
41.79728,
1.29781
],
[
4.7343,
0.83191,
3.89331
],
[
5.6738,
2.43588,
1.29781
],
[
4.78626,
4.08067,
3.89331
],
[
26.29686,
28.83018,
3.89393
],
[
27.2179,
30.45228,
1.29738
],
[
26.37178,
32.10685,
3.89382
],
[
27.28729,
33.7233,
1.29763
],
[
26.44277,
35.38091,
3.89303
],
[
27.3602,
36.99497,
1.29805
],
[
26.52033,
38.6404,
3.89316
],
[
27.43366,
40.2583,
1.29783
],
[
26.5745,
41.8862,
3.89354
],
[
2.9123,
0.88045,
1.2978
],
[
2.02821,
2.53568,
3.8933
],
[
2.96261,
4.13077,
1.2978
],
[
51.27494,
5.77947,
3.8933
],
[
23.60709,
30.5252,
3.89306
],
[
24.51044,
32.1596,
1.29827
],
[
23.68048,
33.82953,
3.89328
],
[
24.58801,
35.45809,
1.29777
],
[
23.75391,
37.11531,
3.89364
],
[
24.66459,
38.72731,
1.29778
],
[
23.81948,
40.37063,
3.89338
],
[
24.73826,
41.98732,
1.298
],
[
48.46624,
0.99779,
3.89282
],
[
49.41081,
2.60102,
1.2978
],
[
48.5195,
4.25794,
3.8933
],
[
49.44978,
5.84092,
1.2978
],
[
48.55193,
7.48853,
3.8933
],
[
20.84165,
28.94424,
3.89337
],
[
21.77096,
30.62458,
1.29763
],
[
20.90959,
32.28391,
3.89339
],
[
21.84664,
33.95767,
1.2978
],
[
20.98782,
35.59893,
3.89336
],
[
21.9135,
37.23584,
1.2979
],
[
70.26165,
38.86988,
3.89266
],
[
71.1845,
40.4909,
1.29721
],
[
70.3091,
42.11427,
3.89371
],
[
46.63789,
1.12384,
1.29801
],
[
45.74437,
2.73367,
3.8933
],
[
46.69342,
4.33507,
1.2978
],
[
45.79318,
5.98582,
3.8933
],
[
46.72207,
7.55696,
1.2978
],
[
45.81762,
9.19871,
3.8933
],
[
18.11475,
30.76929,
3.89306
],
[
19.13313,
32.52174,
1.29795
],
[
67.40806,
34.13504,
3.89305
],
[
68.38476,
35.80556,
1.29735
],
[
67.48154,
37.41808,
3.89355
],
[
68.43498,
39.04682,
1.29796
],
[
67.53829,
40.65673,
3.89372
],
[
68.47923,
42.27146,
1.29813
],
[
42.97516,
1.25769,
3.89319
],
[
43.92123,
2.87563,
1.2977
],
[
43.0081,
4.47837,
3.89327
],
[
43.95917,
6.06674,
1.29779
],
[
43.05167,
7.70672,
3.89329
],
[
43.98162,
9.2688,
1.2978
],
[
43.07199,
10.9021,
3.8933
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11332648015599646279714705556158608875056262573564178707075076661489096699435073882007149838484827043560048425968566013803237526450231832824293048632805711
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.004331,
-0.018454,
0.000362
],
[
0.012585,
0.015237,
0.001201
],
[
0.034233,
0.06021,
-0.000013
],
[
-0.080694,
-0.078013,
-0.000021
],
[
0.0079,
0.028164,
-0.000016
],
[
-0.046195,
0.034574,
0.000251
],
[
-0.000298,
0.002662,
-0.000368
],
[
0.002027,
-0.00161,
-0.000711
],
[
0.002355,
0.001909,
-0.000145
],
[
-0.002416,
-0.006932,
0.000646
],
[
-0.002051,
-0.003705,
0.000226
],
[
-0.004893,
0.002153,
0.000564
],
[
-0.007355,
0.010563,
-0.000439
],
[
-0.007179,
-0.014829,
-0.000737
],
[
-0.000747,
0.011426,
-0.000399
],
[
0.065751,
0.029136,
-0.000012
],
[
-0.065656,
-0.096539,
-0.000015
],
[
0.042773,
0.024746,
-0.00001
],
[
-0.051961,
-0.01396,
-0.000189
],
[
-0.000017,
-0.001245,
0.000636
],
[
0.002894,
0.006784,
0.000683
],
[
0.00119,
-0.003395,
-0.000604
],
[
0.007747,
-0.004026,
-0.000886
],
[
0.000687,
-0.000298,
0.000061
],
[
-0.010073,
-0.003233,
-0.000041
],
[
0.004497,
-0.003261,
0.001208
],
[
0.003844,
-0.007184,
-0.000668
],
[
-0.006688,
-0.000687,
-0.00077
],
[
0.001188,
-0.002531,
0.001071
],
[
0.008346,
0.001889,
0.000404
],
[
0.070809,
0.017226,
-0.000004
],
[
-0.067124,
-0.122054,
-0.000016
],
[
0.053918,
0.027495,
0.000031
],
[
-0.07485,
-0.05064,
0.000414
],
[
0.000562,
-0.001912,
-0.001195
],
[
-0.003037,
0.003803,
-0.000167
],
[
-0.004351,
-0.00384,
0.00085
],
[
0.000463,
0.005728,
0.000545
],
[
0.007714,
0.000594,
-0.00085
],
[
-0.004344,
-0.000321,
-0.000096
],
[
-0.000046,
-0.001095,
0.000523
],
[
-0.00269,
-0.003373,
0.001094
],
[
-0.000326,
-0.00023,
-0.000827
],
[
0.069227,
0.00664,
-0.000022
],
[
-0.076602,
-0.142592,
-0.000026
],
[
0.052166,
0.053471,
-0.000024
],
[
-0.078924,
-0.053546,
-0.000245
],
[
-0.00513,
-0.002156,
0.000508
],
[
0.001065,
-0.000525,
0.000516
],
[
-0.003037,
-0.001511,
-0.000597
],
[
-0.003473,
-0.004052,
-0.000178
],
[
0.001169,
-0.000888,
0.000943
],
[
-0.002197,
0.003048,
-0.000168
],
[
-0.002508,
0.004557,
-0.001534
],
[
0.00096,
-0.002076,
0.00034
],
[
0.000142,
0.002369,
0.000441
],
[
0.063151,
0.00059,
-0.000011
],
[
-0.076359,
-0.160434,
0.000089
],
[
0.063285,
0.07769,
0.000005
],
[
-0.072487,
-0.04167,
0.000031
],
[
-0.003031,
-0.003147,
-0.00028
],
[
-0.000853,
-0.00256,
-0.000159
],
[
-0.003153,
0.001744,
-0.000528
],
[
0.003305,
-0.000933,
0.000337
],
[
-0.002146,
0.004589,
-0.000176
],
[
-0.000559,
-0.001335,
0.000072
],
[
0.001075,
0.000139,
0.001013
],
[
0.053484,
-0.002886,
-0.000013
],
[
-0.073778,
-0.166402,
-0.000025
],
[
0.049551,
0.085079,
-0.000035
],
[
-0.01138,
-0.034953,
0.000048
],
[
-0.000678,
-0.001379,
-0.000253
],
[
0.001767,
0.000541,
0.000204
],
[
0.003296,
-0.002253,
0.000533
],
[
-0.002856,
0.000707,
-0.000357
],
[
0.00153,
-0.00062,
-0.000429
],
[
0.005125,
0.005101,
0.000178
],
[
0.001127,
-0.000272,
0.000852
],
[
0.053571,
0.019901,
-0.000019
],
[
-0.09659,
-0.178549,
-0.000033
],
[
0.047076,
0.056168,
-0.000018
],
[
0.043304,
-0.005857,
-0.00003
],
[
-0.010717,
0.051924,
-0.000147
],
[
0.060413,
-0.018761,
-0.000021
],
[
-0.032365,
0.013639,
0.000083
],
[
0.080697,
0.000298,
-0.000051
],
[
-0.01555,
0.013837,
-0.000082
],
[
0.088034,
0.112081,
-0.000015
],
[
0.15189,
-0.043181,
0.000159
],
[
-0.165774,
-0.001689,
-0.000016
],
[
0.053154,
-0.012494,
-0.000029
],
[
-0.15572,
0.003873,
-0.000021
],
[
0.031733,
-0.014952,
0.000158
],
[
-0.166575,
0.007098,
-0.000018
],
[
0.020557,
0.003258,
-0.000027
],
[
-0.169549,
-0.00194,
-0.000016
],
[
0.000161,
-0.007707,
-0.000567
],
[
0.007481,
-0.015475,
-0.000691
],
[
0.003724,
-0.000552,
0.001568
],
[
0.004356,
-0.00818,
-0.001196
],
[
-0.002367,
0.000033,
-0.00128
],
[
-0.000102,
-0.002511,
0.001002
],
[
-0.000157,
0.002454,
-0.000562
],
[
-0.002972,
0.000113,
0.001354
],
[
-0.001036,
0.000558,
0.000283
],
[
0.001909,
0.000596,
-0.001166
],
[
-0.002011,
-0.001826,
0.001189
],
[
-0.000432,
0.000227,
-0.000418
],
[
-0.054919,
-0.062357,
0.000026
],
[
0.029805,
-0.015282,
-0.000009
],
[
-0.058583,
0.109988,
-0.000019
],
[
0.143248,
-0.125955,
-0.000009
],
[
-0.003413,
-0.005488,
-0.000139
],
[
-0.003402,
0.002936,
-0.000431
],
[
-0.000755,
0.003084,
-0.000868
],
[
0.006761,
-0.004696,
0.001943
],
[
-0.003952,
-0.000001,
-0.000351
],
[
-0.001603,
-0.003428,
-0.001559
],
[
-0.001026,
-0.002998,
0.000365
],
[
0.000694,
0.000735,
0.000323
],
[
-0.001052,
-0.000404,
-0.000699
],
[
0.001029,
0.004512,
-0.000607
],
[
-0.044544,
-0.014125,
0.000138
],
[
0.053562,
-0.015677,
-0.00001
],
[
-0.059594,
0.098399,
-0.00001
],
[
0.067673,
-0.032284,
-0.000006
],
[
-0.00021,
0.000988,
-0.000552
],
[
0.005608,
-0.004553,
0.000086
],
[
0.003575,
-0.001139,
0.000489
],
[
-0.000532,
0.004346,
-0.000419
],
[
0.00922,
-0.001924,
0.000021
],
[
0.005438,
-0.000592,
0.000545
],
[
-0.003352,
-0.003743,
-0.001358
],
[
-0.00252,
0.000134,
0.000905
],
[
0.00494,
-0.002046,
0.000437
],
[
0.002426,
-0.000681,
-0.000187
],
[
-0.051902,
-0.003261,
0.000119
],
[
0.051991,
-0.042581,
-0.000026
],
[
-0.073229,
0.116746,
-0.000015
],
[
0.068588,
-0.007462,
-0.000009
],
[
0.003016,
-0.003033,
0.000474
],
[
0.003571,
-0.003017,
0.000413
],
[
0.004388,
0.000283,
-0.001241
],
[
-0.00171,
-0.000352,
0.000071
],
[
0.003258,
-0.000476,
0.000587
],
[
0.005203,
0.000402,
0.000306
],
[
0.001655,
-0.000372,
-0.000387
],
[
-0.003683,
0.000154,
-0.000652
],
[
-0.048193,
0.002593,
0.000214
],
[
0.065318,
-0.059097,
-0.000021
],
[
-0.075925,
0.144889,
-0.000019
],
[
0.053098,
0.01433,
-0.000017
],
[
0.003196,
-0.000372,
-0.000896
],
[
-0.004274,
-0.002077,
-0.000515
],
[
0.003904,
-0.003972,
0.000526
],
[
-0.002275,
-0.000065,
0.000763
],
[
-0.000426,
-0.001236,
-0.000623
],
[
-0.000514,
0.003776,
-0.000341
],
[
-0.001435,
0.002308,
-0.000891
],
[
0.000536,
-0.001461,
0.001236
],
[
-0.042796,
0.006677,
-0.000361
],
[
0.066182,
-0.08083,
0.000002
],
[
-0.0759,
0.161746,
-0.000027
],
[
0.044883,
0.041109,
0.000142
],
[
-0.006589,
0.000604,
-0.000464
],
[
-0.000086,
-0.00151,
-0.00041
],
[
-0.000507,
-0.000278,
0.000537
],
[
-0.002312,
-0.001281,
0.000187
],
[
-0.001498,
0.001981,
0.000608
],
[
0.000128,
0.000124,
-0.000648
],
[
0.01547,
0.012385,
0.000212
],
[
0.054589,
-0.087159,
-0.000024
],
[
-0.073664,
0.166518,
-0.000027
],
[
0.028113,
0.045927,
-0.000009
],
[
0.097362,
0.010319,
-0.000022
],
[
-0.001412,
0.000419,
0.000081
],
[
0.090074,
0.004681,
0.000152
],
[
0.00232,
-0.011255,
-0.000185
],
[
0.073454,
0.018567,
-0.000014
],
[
0.026163,
-0.05793,
-0.000173
],
[
0.054843,
0.000182,
0.00029
],
[
0.055865,
-0.054098,
0.000071
],
[
-0.10208,
0.178007,
-0.000036
],
[
0.020906,
0.042459,
-0.000018
],
[
0.020559,
-0.000225,
-0.000033
],
[
-0.162093,
-0.007693,
0.000068
],
[
0.030777,
0.011046,
-0.000032
],
[
-0.151317,
-0.005093,
-0.000025
],
[
0.047971,
0.009268,
-0.000027
],
[
-0.165279,
0.005986,
-0.000013
],
[
0.155798,
0.041881,
-0.000028
],
[
0.067587,
-0.074808,
-0.000015
],
[
-0.081565,
0.182963,
-0.000023
],
[
-0.193845,
0.032562,
-0.000019
],
[
0.152311,
-0.001539,
-0.000032
],
[
-0.096264,
0.017764,
-0.000019
],
[
0.122488,
0.009592,
-0.000028
],
[
-0.080745,
0.011251,
-0.000024
],
[
0.119572,
0.004752,
-0.000038
],
[
-0.078925,
0.006818,
-0.000026
],
[
-0.022063,
0.088717,
-0.000026
],
[
0.064567,
-0.103254,
-0.000018
],
[
-0.011778,
0.04905,
-0.000025
],
[
-0.074939,
0.010701,
-0.000022
],
[
0.010371,
0.023169,
-0.00005
],
[
-0.093844,
-0.00837,
-0.000019
],
[
0.027695,
-0.012629,
-0.000034
],
[
-0.08943,
-0.002389,
0.000164
],
[
0.022909,
-0.006169,
0.000392
],
[
-0.091468,
-0.003158,
-0.000026
],
[
0.000736,
0.082779,
0.000045
],
[
0.047963,
-0.091536,
-0.000017
],
[
-0.005761,
0.065651,
-0.000033
],
[
-0.067097,
-0.016267,
0.000013
],
[
0.000267,
-0.00001,
-0.00006
],
[
-0.002058,
0.003678,
0.000167
],
[
-0.004048,
-0.000864,
0.000046
],
[
-0.000068,
-0.000141,
-0.000264
],
[
0.001733,
0.001379,
0.001034
],
[
-0.001757,
0.000596,
-0.001574
],
[
0.018778,
0.061942,
-0.00002
],
[
0.051697,
-0.104023,
-0.000018
],
[
-0.01862,
0.070696,
-0.000025
],
[
-0.026805,
-0.014283,
0.00005
],
[
-0.001189,
0.003324,
0.000091
],
[
0.002406,
-0.004528,
-0.000366
],
[
0.000533,
0.000201,
0.000978
],
[
0.000762,
0.00209,
-0.000857
],
[
0.002724,
-0.001832,
-0.00022
],
[
-0.004374,
-0.000353,
0.001259
],
[
0.000194,
-0.001631,
-0.000465
],
[
0.001406,
0.003449,
-0.000182
],
[
0.038987,
0.044059,
0.000113
],
[
0.079253,
-0.111685,
-0.000005
],
[
-0.014184,
0.085025,
-0.000007
],
[
-0.023863,
-0.029679,
-0.00017
],
[
-0.002214,
-0.003566,
0.000606
],
[
0.003041,
-0.000349,
-0.000477
],
[
-0.000216,
0.002364,
0.000379
],
[
-0.006715,
0.005701,
-0.000097
],
[
-0.00097,
0.005363,
-0.000206
],
[
-0.000607,
-0.002826,
-0.000481
],
[
-0.010452,
0.000532,
0.001205
],
[
-0.00136,
-0.002315,
-0.000176
],
[
0.043946,
0.051272,
-0.000022
],
[
0.090216,
-0.124721,
-0.000001
],
[
-0.03992,
0.084867,
-0.000028
],
[
-0.02241,
-0.05007,
-0.000051
],
[
-0.001382,
-0.002058,
0.000445
],
[
-0.003656,
0.006867,
-0.000072
],
[
0.000477,
-0.000307,
-0.000329
],
[
-0.002821,
0.003104,
0.000122
],
[
0.00336,
-0.000017,
0.000499
],
[
-0.000889,
0.004101,
0.00058
],
[
-0.003134,
-0.003987,
-0.001376
],
[
0.004701,
-0.001149,
0.000875
],
[
-0.00391,
0.003444,
0.000183
],
[
-0.003046,
0.000863,
-0.000089
],
[
0.006827,
0.096771,
-0.00002
],
[
0.100362,
-0.158011,
-0.000006
],
[
-0.014267,
0.084948,
-0.000022
],
[
0.018143,
-0.021374,
-0.000091
],
[
0.000875,
0.003413,
0.000821
],
[
-0.001325,
0.003227,
-0.000276
],
[
-0.000487,
0.000033,
-0.00094
],
[
-0.002255,
0.000271,
-0.000237
],
[
0.001154,
-0.003831,
0.00148
],
[
-0.002595,
-0.00017,
-0.000634
],
[
-0.000449,
0.006411,
0.000009
],
[
0.00053,
0.003929,
-0.000075
],
[
-0.000262,
0.002293,
0.000639
],
[
-0.002352,
0.00643,
-0.000511
],
[
0.153848,
0.12397,
-0.000007
],
[
-0.023159,
-0.102584,
-0.000017
],
[
0.05089,
0.019622,
0.000002
],
[
0.003132,
0.075838,
0.00031
],
[
-0.000885,
0.000361,
-0.000648
],
[
-0.000888,
0.000021,
-0.000053
],
[
0.002851,
0.000409,
0.001418
],
[
-0.001769,
0.002283,
-0.000335
],
[
-0.00018,
-0.003426,
-0.001061
],
[
-0.002254,
0.001157,
-0.000068
],
[
0.004357,
-0.002921,
0.000476
],
[
-0.00322,
0.002065,
-0.000866
],
[
-0.005085,
0.001334,
0.001303
],
[
0.004741,
0.01521,
-0.000524
],
[
-0.010848,
-0.001018,
-0.001035
],
[
0.119107,
-0.001308,
-0.00003
],
[
-0.080306,
-0.010122,
0.00013
],
[
0.119982,
-0.003897,
-0.000034
],
[
-0.082228,
-0.005345,
-0.000018
],
[
0.125745,
-0.006523,
-0.000036
],
[
-0.094833,
-0.023877,
0.000135
],
[
0.152625,
-0.001894,
-0.000035
],
[
-0.191458,
-0.026413,
0.000142
],
[
-0.085321,
-0.194804,
-0.000028
],
[
0.029588,
0.001942,
-0.000421
],
[
-0.089302,
-0.003055,
-0.000007
],
[
0.041998,
0.014152,
-0.000014
],
[
-0.088667,
0.007878,
-0.000023
],
[
0.028868,
-0.023111,
0.000035
],
[
-0.071028,
-0.015591,
-0.000018
],
[
-0.012747,
-0.037847,
-0.000035
],
[
0.062637,
0.104939,
-0.000017
],
[
-0.032824,
-0.106087,
0.000019
],
[
-0.000027,
-0.002609,
-0.000051
],
[
0.001751,
-0.000065,
0.001145
],
[
0.002108,
-0.000936,
0.000097
],
[
-0.001494,
-0.00053,
-0.000235
],
[
0.002011,
0.000645,
0.000411
],
[
-0.002545,
0.001643,
-0.000399
],
[
-0.001686,
-0.001493,
0.000027
],
[
-0.047745,
0.028545,
0.000148
],
[
0.00264,
-0.059351,
-0.000022
],
[
0.051396,
0.089764,
0.00034
],
[
-0.011053,
-0.097303,
-0.000027
],
[
0.002146,
0.004343,
-0.000097
],
[
-0.001561,
0.001797,
-0.000841
],
[
-0.003177,
-0.00348,
-0.000307
],
[
0.001765,
-0.000672,
0.000508
],
[
-0.000782,
0.003023,
-0.000659
],
[
-0.002186,
-0.002429,
0.000411
],
[
-0.001741,
-0.001265,
0.000059
],
[
-0.011062,
0.042172,
-0.000071
],
[
-0.017197,
-0.060157,
-0.00003
],
[
0.052059,
0.10497,
-0.000013
],
[
-0.000092,
-0.087379,
0.000103
],
[
0.001307,
0.001874,
-0.001627
],
[
0.00166,
-0.002262,
0.002251
],
[
-0.003135,
-0.001069,
-0.001216
],
[
-0.001821,
0.004909,
0.000786
],
[
0.006244,
0.006196,
0.000818
],
[
0.002858,
-0.002782,
-0.000751
],
[
-0.006923,
0.001059,
0.000615
],
[
0.00621,
-0.00024,
-0.00009
],
[
0.000545,
0.000399,
-0.000528
],
[
-0.020253,
0.054688,
0.000202
],
[
-0.025126,
-0.081044,
-0.00002
],
[
0.070632,
0.116702,
-0.000015
],
[
0.020067,
-0.085808,
-0.000016
],
[
0.0015,
0.007119,
0.000893
],
[
0.001676,
0.008991,
-0.000824
],
[
0.003099,
-0.000423,
0.000405
],
[
0.002112,
-0.000976,
0.000192
],
[
-0.00108,
-0.00403,
-0.000877
],
[
0.005009,
0.004392,
0.000327
],
[
0.00004,
0.001061,
-0.000467
],
[
-0.000494,
0.002473,
-0.000765
],
[
-0.000623,
-0.000622,
0.001172
],
[
-0.017428,
0.056606,
-0.000444
],
[
-0.039959,
-0.103144,
-0.00002
],
[
0.086928,
0.124938,
-0.000006
],
[
0.013643,
-0.073814,
-0.00002
],
[
-0.005579,
-0.000728,
0.000188
],
[
0.004157,
0.008146,
0.00034
],
[
-0.000882,
0.000843,
-0.00029
],
[
-0.005462,
0.000656,
0.000107
],
[
0.002798,
0.000846,
-0.000565
],
[
0.002882,
-0.002229,
-0.000524
],
[
0.002263,
0.008052,
0.001616
],
[
0.001377,
0.000366,
0.001306
],
[
0.001391,
0.001989,
-0.001009
],
[
-0.000306,
0.000243,
-0.000766
],
[
-0.000108,
-0.000064,
0.000067
],
[
-0.015446,
0.053599,
0.000015
],
[
-0.059155,
-0.10992,
-0.000014
],
[
0.094817,
0.136529,
-0.00001
],
[
0.009629,
-0.089985,
-0.00002
],
[
0.004159,
0.008395,
0.001175
],
[
-0.001284,
0.009037,
-0.000723
],
[
0.005241,
0.003304,
0.000708
],
[
-0.00183,
0.005567,
0.001355
],
[
-0.000559,
-0.003264,
-0.001169
],
[
-0.00077,
0.000505,
-0.00044
],
[
0.000481,
-0.000899,
-0.001103
],
[
0.00072,
0.002644,
-0.000336
],
[
-0.000049,
0.001928,
0.000717
],
[
0.000088,
0.001567,
0.000157
],
[
-0.000087,
-0.000552,
0.000002
],
[
0.024907,
0.020153,
-0.000022
],
[
-0.025858,
-0.100297,
-0.000025
],
[
0.102926,
0.166458,
0.000056
],
[
-0.041413,
-0.163505,
-0.000027
]
] | null |
[] | null | null | null | -542.864695 | null | 0.043019 | 0.212669 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "8", "NBLOCK": "1", "KBLOCK": "8", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "4932436642720480989127088877733122829460552502037471498004042812543858905693374965452299968450273647825444171038603437651386241702952791882175398166114590", "id": "MD_4932436642720480989127088"}
|
MD_4932436642720480989127088
| 2024-08-16T15:19:37 |
5636209463438042343240414327253707597350566176201939823230824011946331397562791676106258214064655722950813237890747647471350798379630536785157162857188811
|
PO_5636209463438042343240414
|
{"outcar": {"DENC": "-22082.79928167", "E": "-0.00041", "EATOM": "10548.87123681", "EBANDS": "-963.52100809", "EENTRO": "-0.01946154", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.5854", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10311.51986502", "TOTEN": {"value": -542.86598197, "units": "eV"}, "XCENC": "-18611.44055706"}, "hash": "1681213162231749152106643229493488240279928377388052057121008366864161468738373274770421778162925296960190818480315170931861674829258213957297277935022233", "id": "MD_1681213162231749152106643"}
|
MD_1681213162231749152106643
| null |
[
"Zn__row1__2"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 |
1444439397008171637093382292157804231636493147675001657994134136290033503675192168479963927348657064741651947185609706391246505233314205842942706486844633
|
CO_1444439397008171637093382
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg382Zn
|
Mg382Zn
|
A382B
|
[
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.9973890339425587,
0.0026109660574412533
] | 2 | 383 |
[
[
24.6019382477,
-42.6118070097,
0
],
[
-49.2038764954,
0,
0
],
[
0,
0,
-5.1909956932
]
] |
[
[
65.06627,
28.92117,
1.29784
],
[
16.62822,
7.25676,
1.2978
],
[
15.69602,
8.81368,
3.8933
],
[
16.60791,
10.44181,
1.29779
],
[
15.67358,
11.99203,
3.89329
],
[
16.57474,
13.62505,
1.29789
],
[
15.61877,
15.20047,
3.89332
],
[
16.53136,
16.80316,
1.29782
],
[
15.55906,
18.3784,
3.89331
],
[
16.47103,
19.96661,
1.2978
],
[
15.46503,
21.50874,
3.89329
],
[
16.40118,
23.0978,
1.29781
],
[
15.33498,
24.55918,
3.89331
],
[
16.31359,
26.19224,
1.29781
],
[
64.3666,
27.49419,
3.89332
],
[
13.84837,
8.7436,
1.2978
],
[
12.91099,
10.29204,
3.8933
],
[
13.82392,
11.91111,
1.2978
],
[
12.88235,
13.45036,
3.8933
],
[
13.7924,
15.06346,
1.29779
],
[
12.80509,
16.59726,
3.8933
],
[
13.72858,
18.18789,
1.29783
],
[
12.71887,
19.71474,
3.8933
],
[
13.64497,
21.2886,
1.29779
],
[
61.81256,
22.78999,
3.89331
],
[
62.75088,
24.36222,
1.29781
],
[
61.68161,
25.83578,
3.89332
],
[
62.60766,
27.38854,
1.29781
],
[
61.56537,
28.87615,
3.89331
],
[
62.56623,
30.39323,
1.2978
],
[
11.05718,
10.22359,
1.2978
],
[
10.11323,
11.7662,
3.8933
],
[
11.02476,
13.37321,
1.2978
],
[
10.07425,
14.9065,
3.8933
],
[
10.9811,
16.50739,
1.29784
],
[
59.17929,
18.02196,
3.89333
],
[
60.09964,
19.61055,
1.29781
],
[
59.08744,
21.12476,
3.89331
],
[
60.00641,
22.70223,
1.2978
],
[
58.98605,
24.21495,
3.89332
],
[
59.89571,
25.78834,
1.29791
],
[
58.88868,
27.30863,
3.89337
],
[
59.80981,
28.87279,
1.29783
],
[
8.25472,
11.70473,
1.2978
],
[
56.50822,
13.24605,
3.8933
],
[
57.41574,
14.84114,
1.2978
],
[
56.45791,
16.37613,
3.8933
],
[
57.35776,
17.97542,
1.29782
],
[
56.35323,
19.48857,
3.89334
],
[
57.27018,
21.08354,
1.29784
],
[
56.26628,
22.60356,
3.89331
],
[
57.1771,
24.18692,
1.29782
],
[
56.1869,
25.72458,
3.89334
],
[
57.09521,
27.30161,
1.2979
],
[
56.14761,
28.85871,
3.89334
],
[
57.07581,
30.42308,
1.29781
],
[
54.64827,
13.19594,
1.29781
],
[
53.69401,
14.74136,
3.89331
],
[
54.59632,
16.32759,
1.29781
],
[
53.63636,
17.87115,
3.89331
],
[
54.53418,
19.47228,
1.29779
],
[
53.54224,
20.99428,
3.89329
],
[
54.45428,
22.59409,
1.29779
],
[
53.47802,
24.12912,
3.89329
],
[
54.37531,
25.71572,
1.29781
],
[
53.43153,
27.27379,
3.89338
],
[
54.3351,
28.85494,
1.29784
],
[
51.83632,
14.70435,
1.29781
],
[
50.88194,
16.25746,
3.89331
],
[
51.78039,
17.83926,
1.29781
],
[
50.82405,
19.39464,
3.89331
],
[
51.71695,
20.99267,
1.29782
],
[
50.75454,
22.52696,
3.89336
],
[
51.6501,
24.12529,
1.29783
],
[
50.71295,
25.68087,
3.89333
],
[
51.60196,
27.27016,
1.2979
],
[
50.69214,
28.84277,
3.89334
],
[
51.58771,
30.42375,
1.29786
],
[
49.02902,
16.23237,
1.29781
],
[
48.07811,
17.79431,
3.89332
],
[
48.9754,
19.37554,
1.29781
],
[
48.02634,
20.9418,
3.89332
],
[
48.92159,
22.52234,
1.29782
],
[
47.97881,
24.09456,
3.89332
],
[
48.8758,
25.67598,
1.29782
],
[
47.94429,
27.25423,
3.89332
],
[
48.8488,
28.8369,
1.29782
],
[
46.23088,
17.77836,
1.29782
],
[
45.28557,
19.34849,
3.89332
],
[
46.18427,
20.93097,
1.29782
],
[
45.24342,
22.50551,
3.89332
],
[
46.14292,
24.08851,
1.29782
],
[
45.20986,
25.66774,
3.89332
],
[
46.11377,
27.25177,
1.29782
],
[
45.191,
28.83459,
3.89332
],
[
46.10317,
30.41897,
1.29782
],
[
64.28366,
30.34014,
3.89331
],
[
65.46489,
31.6353,
1.29781
],
[
64.42779,
33.25274,
3.89333
],
[
65.5472,
34.67554,
1.29782
],
[
64.58938,
36.25736,
3.89332
],
[
65.63374,
37.76643,
1.29784
],
[
64.70462,
39.34355,
3.89336
],
[
65.70325,
40.90157,
1.29782
],
[
64.78422,
42.48463,
3.89329
],
[
41.15632,
1.4481,
1.2978
],
[
40.22918,
3.04093,
3.89328
],
[
41.19466,
4.62315,
1.29779
],
[
40.27551,
6.2341,
3.89329
],
[
41.20985,
7.7843,
1.29779
],
[
40.29796,
9.41244,
3.8933
],
[
41.23016,
10.96926,
1.2978
],
[
61.61146,
31.9295,
3.89333
],
[
62.67809,
33.40957,
1.29783
],
[
61.72878,
34.97585,
3.89333
],
[
62.78609,
36.46451,
1.29784
],
[
61.85153,
38.0336,
3.89331
],
[
62.87764,
39.54883,
1.29783
],
[
61.94661,
41.12308,
3.89335
],
[
38.3529,
0.04624,
1.2978
],
[
37.41665,
1.63239,
3.89328
],
[
38.40491,
3.17533,
1.29779
],
[
37.48428,
4.77577,
3.8933
],
[
38.42586,
6.315,
1.2978
],
[
37.51293,
7.93408,
3.8933
],
[
38.45031,
9.48251,
1.2978
],
[
58.86417,
30.42283,
3.89331
],
[
59.84112,
31.95849,
1.29781
],
[
58.92214,
33.52544,
3.89331
],
[
59.93699,
35.04241,
1.29781
],
[
59.01786,
36.61442,
3.89331
],
[
60.03815,
38.13298,
1.29782
],
[
59.11021,
39.70806,
3.89334
],
[
60.12373,
41.22844,
1.29783
],
[
34.59081,
0.20232,
3.89329
],
[
35.59386,
1.72274,
1.29779
],
[
34.67619,
3.31961,
3.8933
],
[
35.6267,
4.8529,
1.2978
],
[
34.71517,
6.45991,
3.8933
],
[
35.65912,
8.00251,
1.2978
],
[
56.15598,
31.99148,
3.89331
],
[
57.12396,
33.53859,
1.29784
],
[
56.20768,
35.11632,
3.8933
],
[
57.20641,
36.65175,
1.2978
],
[
56.28592,
38.23152,
3.89331
],
[
57.29035,
39.75595,
1.29781
],
[
56.36452,
41.34646,
3.89328
],
[
32.76814,
0.25164,
1.29779
],
[
31.85597,
1.84998,
3.8933
],
[
32.8138,
3.38497,
1.2978
],
[
31.90628,
4.98007,
3.8933
],
[
32.85666,
6.52138,
1.2978
],
[
53.41744,
30.42614,
3.89336
],
[
54.34674,
31.99257,
1.29784
],
[
53.43865,
33.5736,
3.89329
],
[
54.39506,
35.12609,
1.29779
],
[
53.48946,
36.71104,
3.89331
],
[
54.47134,
38.24453,
1.29782
],
[
53.55176,
39.84388,
3.89329
],
[
54.54189,
41.36745,
1.29779
],
[
29.03442,
0.35496,
3.89331
],
[
29.99438,
1.89853,
1.29781
],
[
29.09207,
3.48475,
3.89331
],
[
30.04633,
5.03017,
1.29781
],
[
50.69184,
32.00462,
3.89333
],
[
51.60913,
33.5726,
1.29779
],
[
50.71626,
35.16082,
3.89329
],
[
51.65868,
36.71404,
1.29779
],
[
50.76024,
38.31169,
3.89329
],
[
51.72249,
39.84607,
1.29779
],
[
50.82405,
41.44328,
3.89331
],
[
27.17846,
0.38687,
1.29781
],
[
26.28,
1.96864,
3.89331
],
[
27.23438,
3.52177,
1.29781
],
[
47.93153,
30.41897,
3.89332
],
[
48.8488,
32.00103,
1.29782
],
[
47.94429,
33.5837,
3.89332
],
[
48.8758,
35.16195,
1.29782
],
[
47.97881,
36.74336,
3.89332
],
[
48.92159,
38.31558,
1.29782
],
[
48.02635,
39.89613,
3.89332
],
[
48.97541,
41.46239,
1.29781
],
[
23.47617,
0.43181,
3.89332
],
[
24.42709,
1.99374,
1.29781
],
[
45.191,
32.00333,
3.89332
],
[
46.11376,
33.58615,
1.29782
],
[
45.20985,
35.17019,
3.89332
],
[
46.14292,
36.74941,
1.29782
],
[
45.24342,
38.33241,
3.89332
],
[
46.18427,
39.90696,
1.29782
],
[
45.28557,
41.48943,
3.89332
],
[
21.62894,
0.44775,
1.29782
],
[
37.5472,
15.94329,
3.89332
],
[
38.44369,
17.56337,
1.29782
],
[
37.50059,
19.17104,
3.89332
],
[
38.40155,
20.78664,
1.29782
],
[
37.45925,
22.39378,
3.89332
],
[
38.36798,
24.0047,
1.29782
],
[
37.43009,
25.61081,
3.89332
],
[
38.34913,
27.21812,
1.29782
],
[
34.81995,
14.29928,
3.89331
],
[
35.71084,
15.92734,
1.29782
],
[
34.76632,
17.53632,
3.89331
],
[
35.65907,
19.16021,
1.29782
],
[
34.71251,
20.76981,
3.89332
],
[
35.61154,
22.38773,
1.29782
],
[
34.66673,
23.99646,
3.89332
],
[
35.57702,
25.60834,
1.29782
],
[
34.63973,
27.21582,
3.89332
],
[
35.56425,
28.82388,
1.29782
],
[
32.10165,
12.6371,
3.89331
],
[
32.98907,
14.27418,
1.29781
],
[
32.04572,
15.8824,
3.89331
],
[
32.93118,
17.51721,
1.29781
],
[
31.99989,
19.12718,
3.89332
],
[
32.85438,
20.74712,
1.29782
],
[
31.93493,
22.36029,
3.89333
],
[
32.79973,
23.98516,
1.29785
],
[
31.88237,
25.59524,
3.89332
],
[
32.76606,
27.21311,
1.29781
],
[
29.3882,
10.95531,
3.89331
],
[
30.27574,
12.60009,
1.29781
],
[
29.33624,
14.20406,
3.89331
],
[
30.21808,
15.85049,
1.29781
],
[
29.28409,
17.46242,
3.89332
],
[
30.1396,
19.09393,
1.29787
],
[
29.21516,
20.70781,
3.89352
],
[
30.05985,
22.34775,
1.29789
],
[
29.14197,
23.95635,
3.89335
],
[
30.01189,
25.59015,
1.29785
],
[
29.08581,
27.20658,
3.89335
],
[
29.98997,
28.8274,
1.29784
],
[
26.673,
9.25652,
3.8933
],
[
27.56454,
10.9052,
1.2978
],
[
26.63015,
12.5003,
3.8933
],
[
27.51423,
14.15552,
1.2978
],
[
26.57885,
15.76467,
3.8933
],
[
27.4365,
17.39682,
1.29781
],
[
26.51995,
19.01609,
3.89334
],
[
27.35651,
20.66804,
1.29792
],
[
26.4427,
22.28029,
3.89338
],
[
27.27271,
23.94589,
1.2979
],
[
26.34863,
25.56344,
3.8934
],
[
27.21656,
27.20314,
1.29786
],
[
23.94999,
7.54745,
3.8933
],
[
24.84784,
9.19505,
1.2978
],
[
23.91756,
10.77805,
3.8933
],
[
24.80887,
12.43495,
1.2978
],
[
23.87241,
14.0382,
3.89329
],
[
24.74122,
15.66552,
1.29779
],
[
23.82933,
17.28927,
3.89333
],
[
24.66825,
18.93686,
1.29784
],
[
23.76261,
20.55483,
3.89339
],
[
24.58031,
22.22558,
1.2979
],
[
23.67789,
23.84738,
3.89336
],
[
24.46443,
25.53686,
1.29786
],
[
23.54407,
27.17484,
3.89335
],
[
24.41046,
28.81808,
1.29785
],
[
21.21569,
5.83725,
3.8933
],
[
22.12013,
7.47901,
1.2978
],
[
21.19124,
9.05015,
3.8933
],
[
22.09148,
10.7009,
1.2978
],
[
21.1545,
12.29347,
3.89329
],
[
22.04365,
13.91619,
1.29779
],
[
21.12535,
15.54364,
3.89333
],
[
21.98733,
17.16834,
1.2978
],
[
21.07728,
18.79326,
3.89331
],
[
21.91659,
20.44099,
1.2979
],
[
21.00195,
22.07571,
3.89341
],
[
21.83076,
23.74208,
1.29789
],
[
20.91494,
25.39169,
3.8934
],
[
21.62832,
27.14013,
1.29788
],
[
19.37968,
5.76718,
1.2978
],
[
18.44973,
7.32924,
3.89329
],
[
19.35723,
8.96923,
1.29779
],
[
18.42595,
10.52638,
3.89329
],
[
19.33647,
12.16605,
1.29779
],
[
18.40099,
13.77136,
3.89336
],
[
19.29348,
15.39251,
1.29782
],
[
18.36396,
17.01035,
3.89334
],
[
19.24201,
18.62347,
1.29781
],
[
18.3053,
20.25715,
3.8933
],
[
19.18547,
21.87922,
1.29787
],
[
18.22876,
23.5403,
3.89336
],
[
19.11808,
25.17699,
1.29782
],
[
18.15129,
26.88991,
3.8933
],
[
18.74556,
28.76132,
1.29782
],
[
37.41949,
28.82388,
3.89332
],
[
38.34913,
30.42967,
1.29782
],
[
37.43009,
32.03697,
3.89332
],
[
38.36798,
33.64309,
1.29782
],
[
37.45925,
35.254,
3.89332
],
[
38.40155,
36.86114,
1.29782
],
[
37.50059,
38.47674,
3.89332
],
[
38.44369,
40.08441,
1.29782
],
[
37.54721,
41.70449,
3.89332
],
[
34.63973,
30.43196,
3.89332
],
[
35.57702,
32.03944,
1.29782
],
[
34.66673,
33.65133,
3.89332
],
[
35.61154,
35.26006,
1.29782
],
[
34.71251,
36.87797,
3.89332
],
[
35.65907,
38.48758,
1.29782
],
[
34.76632,
40.11147,
3.89331
],
[
35.71083,
41.72044,
1.29782
],
[
10.21801,
0.73669,
3.89331
],
[
31.86003,
28.82674,
3.89332
],
[
32.76502,
30.43985,
1.29781
],
[
31.87783,
32.05726,
3.89333
],
[
32.79818,
33.66723,
1.2979
],
[
31.92639,
35.28915,
3.89358
],
[
32.85097,
36.89886,
1.29802
],
[
31.99338,
38.52003,
3.89339
],
[
32.93118,
40.13058,
1.29781
],
[
32.04572,
41.76538,
3.89331
],
[
8.38713,
0.7618,
1.29781
],
[
7.49971,
2.39886,
3.89331
],
[
29.07979,
30.44538,
3.89332
],
[
30.00353,
32.06164,
1.29783
],
[
29.12554,
33.69177,
3.89339
],
[
30.0508,
35.29931,
1.29794
],
[
29.19971,
36.93751,
3.8934
],
[
30.1302,
38.55039,
1.29784
],
[
29.27551,
40.18508,
3.8933
],
[
30.21808,
41.79728,
1.29781
],
[
4.7343,
0.83191,
3.89331
],
[
5.6738,
2.43588,
1.29781
],
[
4.78626,
4.08067,
3.89331
],
[
26.2941,
28.82443,
3.89333
],
[
27.21103,
30.44697,
1.29781
],
[
26.32871,
32.08187,
3.89339
],
[
27.25617,
33.70198,
1.29783
],
[
26.41618,
35.36303,
3.89333
],
[
27.3396,
36.97258,
1.29783
],
[
26.50158,
38.62669,
3.89331
],
[
27.4254,
40.24583,
1.2978
],
[
26.5711,
41.88031,
3.8933
],
[
2.9123,
0.88045,
1.2978
],
[
2.02821,
2.53568,
3.8933
],
[
2.96261,
4.13077,
1.2978
],
[
51.27494,
5.77947,
3.8933
],
[
23.52817,
30.45653,
3.89335
],
[
24.44256,
32.09849,
1.29789
],
[
23.64368,
33.78914,
3.89343
],
[
24.55364,
35.41412,
1.29793
],
[
23.7276,
37.08383,
3.89337
],
[
24.64624,
38.7024,
1.29783
],
[
23.81168,
40.35598,
3.89334
],
[
24.73382,
41.97564,
1.29785
],
[
48.46872,
0.99159,
3.8933
],
[
49.41081,
2.60102,
1.2978
],
[
48.5195,
4.25794,
3.8933
],
[
49.44978,
5.84092,
1.2978
],
[
48.55193,
7.48853,
3.8933
],
[
20.72265,
28.80246,
3.89339
],
[
21.61134,
30.46232,
1.29784
],
[
20.87424,
32.21162,
3.89337
],
[
21.80218,
33.88771,
1.29786
],
[
20.95391,
35.54687,
3.89335
],
[
21.88759,
37.19593,
1.29791
],
[
70.25055,
38.84712,
3.89348
],
[
71.1763,
40.46961,
1.29797
],
[
70.31245,
42.10419,
3.89334
],
[
46.64103,
1.11541,
1.29781
],
[
45.74999,
2.7283,
3.8933
],
[
46.69342,
4.33507,
1.2978
],
[
45.79318,
5.98582,
3.8933
],
[
46.72207,
7.55696,
1.2978
],
[
45.81762,
9.19871,
3.8933
],
[
18.09566,
30.64187,
3.8933
],
[
19.10863,
32.43184,
1.29784
],
[
67.3698,
34.05202,
3.89332
],
[
68.36084,
35.76307,
1.29785
],
[
67.46504,
37.38507,
3.89336
],
[
68.42723,
39.02779,
1.2979
],
[
67.53861,
40.64519,
3.89334
],
[
68.48405,
42.26628,
1.29781
],
[
42.98193,
1.25338,
3.8933
],
[
43.92769,
2.87497,
1.29782
],
[
43.01204,
4.47638,
3.89329
],
[
43.95917,
6.06674,
1.29779
],
[
43.05167,
7.70672,
3.89329
],
[
43.98162,
9.2688,
1.2978
],
[
43.07199,
10.9021,
3.8933
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5755300220756636417513762417792669433920711800337323451999196536915992116298401712958917704624236046815850091264935705386844193194317508454372156157884756
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.01891,
-0.00354,
0.000041
],
[
0.030742,
0.062177,
-0.000013
],
[
-0.081525,
-0.080582,
-0.000023
],
[
0.008458,
0.031523,
-0.000015
],
[
-0.044833,
0.039054,
0.00015
],
[
-0.000903,
0.001482,
-0.000227
],
[
-0.000296,
0.001684,
-0.000009
],
[
-0.000753,
0.002133,
0.000137
],
[
0.000346,
0.003188,
-0.000006
],
[
0.001902,
0.001999,
0.000047
],
[
0.002889,
0.004807,
0.000044
],
[
0.004718,
0.003514,
-0.00001
],
[
0.008364,
-0.007918,
-0.000009
],
[
0.002205,
0.000847,
-0.000024
],
[
-0.004861,
0.019662,
-0.000039
],
[
0.068495,
0.028239,
-0.000013
],
[
-0.064112,
-0.096535,
-0.000024
],
[
0.041092,
0.029436,
-0.000011
],
[
-0.052427,
0.003892,
-0.000026
],
[
-0.000323,
0.001334,
0.000019
],
[
0.000782,
0.003142,
0.000022
],
[
0.000838,
0.00337,
-0.000095
],
[
0.001322,
0.002724,
0.000018
],
[
0.002597,
0.002379,
0.000009
],
[
0.003181,
0.002337,
-0.000069
],
[
0.004418,
0.000296,
-0.000015
],
[
0.00001,
-0.001503,
0.000021
],
[
-0.004511,
0.000702,
0.000013
],
[
0.004981,
-0.000626,
-0.000026
],
[
-0.004697,
-0.002914,
0.000019
],
[
0.070032,
0.018952,
-0.000013
],
[
-0.067104,
-0.120691,
-0.000025
],
[
0.055424,
0.034635,
0.000035
],
[
-0.06489,
-0.024243,
0.000013
],
[
0.000434,
0.000832,
-0.000112
],
[
0.000818,
0.001383,
-0.000059
],
[
0.001507,
0.000768,
-0.000026
],
[
0.001747,
0.001143,
0.000107
],
[
0.002779,
0.000868,
0.000187
],
[
0.001902,
0.000398,
0.000026
],
[
0.001176,
-0.000274,
-0.000123
],
[
-0.000617,
-0.001553,
-0.000017
],
[
-0.002878,
-0.000566,
-0.000025
],
[
0.068034,
0.006351,
-0.000015
],
[
-0.076477,
-0.142816,
-0.000028
],
[
0.053787,
0.056723,
-0.000016
],
[
-0.067375,
-0.034502,
-0.000018
],
[
0.000638,
0.000177,
-0.000005
],
[
0.001045,
0.000639,
-0.000097
],
[
0.00209,
0.000678,
-0.000073
],
[
0.001034,
0.000256,
-0.000018
],
[
0.00144,
0.000425,
-0.00002
],
[
0.000824,
-0.000032,
-0.000022
],
[
0.000078,
-0.000266,
-0.000031
],
[
0.00031,
-0.000315,
-0.000029
],
[
-0.000046,
-0.000114,
-0.000001
],
[
0.065047,
-0.001589,
-0.000017
],
[
-0.076137,
-0.158944,
0.000084
],
[
0.064229,
0.079111,
-0.000017
],
[
-0.061754,
-0.030482,
-0.000043
],
[
0.000885,
0.000161,
0.000035
],
[
0.000549,
0.000072,
0.000003
],
[
0.001772,
0.000233,
0.000007
],
[
0.00052,
-0.000072,
0.000025
],
[
0.000569,
-0.000077,
0.000034
],
[
0.000525,
-0.000232,
-0.000139
],
[
0.000351,
-0.000255,
0.00001
],
[
0.052299,
-0.002018,
-0.000018
],
[
-0.073306,
-0.166246,
-0.000033
],
[
0.053092,
0.088116,
-0.000017
],
[
-0.00282,
-0.028368,
-0.00003
],
[
0.000661,
0,
-0.000003
],
[
0.000228,
-0.000011,
0.000018
],
[
0.000871,
-0.000052,
0.000128
],
[
0.000213,
-0.000069,
-0.000003
],
[
0.000352,
0.000083,
0.000105
],
[
0.000226,
-0.000029,
-0.000006
],
[
0.000564,
-0.000216,
-0.000091
],
[
0.05556,
0.019971,
-0.00002
],
[
-0.097942,
-0.178837,
-0.000034
],
[
0.05034,
0.057596,
-0.000023
],
[
0.046464,
-0.004029,
-0.000036
],
[
0.001995,
0.054457,
0.000024
],
[
0.064838,
-0.018998,
-0.000037
],
[
-0.019817,
0.010859,
-0.000008
],
[
0.083694,
-0.002299,
-0.000037
],
[
-0.014179,
0.009352,
0
],
[
0.087567,
0.113662,
-0.000023
],
[
0.155158,
-0.043261,
0.000164
],
[
-0.165037,
-0.002697,
-0.000021
],
[
0.049708,
-0.011187,
-0.000032
],
[
-0.15491,
0.004763,
-0.000021
],
[
0.034081,
-0.01552,
0.000157
],
[
-0.165908,
0.006529,
-0.00002
],
[
0.020123,
0.003816,
-0.000032
],
[
-0.170799,
-0.000179,
-0.000021
],
[
-0.003889,
-0.026974,
-0.00002
],
[
0.002926,
-0.007031,
-0.000011
],
[
0.012674,
0.004814,
-0.000068
],
[
0.005145,
-0.008333,
-0.000014
],
[
0.004596,
-0.011125,
0.000025
],
[
0.002706,
-0.004825,
-0.000006
],
[
0.002168,
-0.004957,
-0.000129
],
[
-0.000259,
-0.004125,
-0.000012
],
[
0.000254,
-0.003529,
0.000022
],
[
-0.000769,
-0.002695,
-0.00003
],
[
-0.000188,
-0.001448,
0
],
[
-0.000488,
-0.001044,
-0.000001
],
[
-0.052486,
-0.058299,
-0.000029
],
[
0.031676,
-0.011305,
-0.00001
],
[
-0.058761,
0.111142,
-0.000025
],
[
0.141335,
-0.127986,
-0.000012
],
[
-0.001541,
-0.001282,
-0.000082
],
[
0.005894,
-0.001274,
-0.000029
],
[
0.005217,
-0.005264,
-0.00006
],
[
0.003665,
-0.004902,
-0.000076
],
[
0.002747,
-0.005763,
0.000084
],
[
0.001374,
-0.004816,
0.000002
],
[
0.001468,
-0.005153,
-0.000131
],
[
-0.000328,
-0.003075,
0.000011
],
[
0.000498,
-0.00269,
0.000005
],
[
-0.0005,
-0.001386,
-0.000004
],
[
-0.049646,
0.003165,
-0.00003
],
[
0.05205,
-0.007417,
-0.00001
],
[
-0.06056,
0.097509,
-0.000026
],
[
0.067379,
-0.031008,
-0.000012
],
[
-0.000335,
0.000563,
-0.000027
],
[
0.000918,
-0.000134,
0.000051
],
[
0.002456,
-0.001265,
0.000006
],
[
0.004293,
-0.001515,
-0.00001
],
[
0.00235,
-0.002188,
-0.000018
],
[
0.002255,
-0.002072,
-0.00003
],
[
0.002093,
-0.003409,
-0.00011
],
[
0.000681,
-0.002334,
-0.000023
],
[
0.000845,
-0.001967,
0.000011
],
[
0.00004,
-0.000991,
-0.000001
],
[
-0.057449,
0.019576,
-0.000035
],
[
0.052516,
-0.034949,
-0.000011
],
[
-0.073774,
0.116564,
-0.000027
],
[
0.067836,
-0.007685,
-0.000013
],
[
0.000924,
-0.000295,
0.00003
],
[
0.001779,
-0.000639,
-0.000128
],
[
0.001528,
-0.000727,
0.000008
],
[
0.002078,
-0.000922,
0.000001
],
[
0.001631,
-0.001139,
-0.000032
],
[
0.001158,
-0.000925,
-0.000002
],
[
0.00082,
-0.001134,
0.000008
],
[
0.000266,
-0.000385,
0.000001
],
[
-0.058059,
0.021731,
-0.00004
],
[
0.062945,
-0.051774,
-0.000013
],
[
-0.076304,
0.146727,
-0.000029
],
[
0.05238,
0.015244,
-0.000015
],
[
0.000655,
-0.000359,
-0.0001
],
[
0.000755,
-0.000176,
0.000069
],
[
0.000833,
-0.000543,
0.000134
],
[
0.001705,
-0.000461,
0.000011
],
[
0.001142,
-0.000655,
-0.000069
],
[
0.001257,
-0.000377,
-0.000055
],
[
0.000667,
-0.000444,
0.000016
],
[
0.000427,
-0.000169,
-0.000004
],
[
-0.052618,
0.021635,
-0.000045
],
[
0.062795,
-0.07558,
-0.000015
],
[
-0.07705,
0.162986,
-0.000032
],
[
0.043862,
0.042286,
0.000137
],
[
0.000326,
-0.000291,
0.000135
],
[
0.000652,
-0.00009,
0.000011
],
[
0.000777,
-0.000479,
0
],
[
0.000699,
-0.000214,
0.000021
],
[
0.000476,
-0.000603,
-0.000001
],
[
0.000425,
-0.000163,
-0.000002
],
[
0.006787,
0.02334,
-0.000049
],
[
0.050315,
-0.083882,
-0.000017
],
[
-0.074282,
0.167181,
-0.000034
],
[
0.027581,
0.047429,
-0.000019
],
[
0.094206,
0.007223,
-0.000036
],
[
-0.012162,
-0.001416,
-0.000009
],
[
0.085102,
0.00598,
0.000153
],
[
-0.013368,
-0.011136,
-0.000041
],
[
0.066844,
0.018552,
-0.000033
],
[
0.011058,
-0.055131,
-0.000041
],
[
0.050107,
0.00241,
0.000287
],
[
0.052324,
-0.051377,
0.000071
],
[
-0.100897,
0.177944,
-0.000036
],
[
0.021727,
0.043468,
-0.00002
],
[
0.020448,
0.000163,
-0.000032
],
[
-0.163669,
-0.008961,
0.000073
],
[
0.029345,
0.011524,
-0.000032
],
[
-0.151551,
-0.00363,
-0.000022
],
[
0.048212,
0.006986,
-0.000032
],
[
-0.165112,
0.004944,
-0.000022
],
[
0.155897,
0.043886,
-0.000031
],
[
0.065635,
-0.075123,
-0.000022
],
[
-0.081898,
0.183842,
-0.00003
],
[
-0.194264,
0.034445,
-0.000022
],
[
0.151814,
0.000774,
-0.000035
],
[
-0.093791,
0.01793,
-0.000023
],
[
0.123789,
0.008847,
-0.000034
],
[
-0.080081,
0.01005,
-0.000022
],
[
0.121531,
0.00423,
-0.000035
],
[
-0.07922,
0.007052,
-0.000022
],
[
-0.024553,
0.089239,
-0.00003
],
[
0.064349,
-0.103138,
-0.000021
],
[
-0.005693,
0.044622,
-0.000032
],
[
-0.072811,
0.010665,
-0.00002
],
[
0.029906,
0.021498,
-0.00003
],
[
-0.08837,
-0.008372,
-0.000021
],
[
0.045113,
-0.012874,
-0.000002
],
[
-0.085077,
-0.001394,
0.000159
],
[
0.034841,
0.000216,
-0.000036
],
[
-0.089616,
0.000072,
-0.000021
],
[
0.00048,
0.083292,
0.000045
],
[
0.047153,
-0.09305,
-0.000017
],
[
0.000747,
0.059209,
-0.000031
],
[
-0.050608,
-0.027921,
-0.000015
],
[
-0.000196,
0.000059,
0.000048
],
[
-0.000429,
0.00029,
0.000139
],
[
-0.000589,
0.000353,
0.000011
],
[
-0.00065,
0.000415,
-0.000111
],
[
-0.001252,
0.00029,
0.000017
],
[
-0.000615,
0.0001,
0.000002
],
[
0.018777,
0.061045,
-0.000026
],
[
0.05315,
-0.104271,
-0.000018
],
[
-0.013909,
0.066006,
-0.000027
],
[
-0.011107,
-0.035996,
-0.00001
],
[
0.000088,
-0.00002,
-0.000003
],
[
-0.000184,
0.000319,
0
],
[
-0.00008,
0.000302,
0.00003
],
[
-0.001566,
0.001338,
0.000129
],
[
-0.002085,
0.000908,
0.000019
],
[
-0.002152,
0.000792,
-0.00006
],
[
-0.003925,
0.000297,
-0.000046
],
[
-0.001885,
-0.000298,
-0.000041
],
[
0.038831,
0.044263,
0.000108
],
[
0.078992,
-0.112212,
-0.000015
],
[
-0.013909,
0.080501,
-0.000027
],
[
-0.016317,
-0.046018,
-0.00002
],
[
-0.000146,
-0.000066,
-0.000005
],
[
0.000206,
-0.00013,
0.000001
],
[
0.000753,
-0.000186,
-0.000017
],
[
-0.000141,
0.000691,
-0.000076
],
[
0.000132,
0.000518,
0.000004
],
[
-0.003035,
0.00271,
0.00002
],
[
-0.004875,
0.001776,
0.000062
],
[
-0.005479,
0.001004,
-0.000057
],
[
0.045392,
0.050876,
-0.000023
],
[
0.090984,
-0.124356,
-0.000013
],
[
-0.041041,
0.082244,
-0.000023
],
[
-0.02185,
-0.055653,
-0.000019
],
[
-0.000452,
-0.000079,
-0.000004
],
[
0.000098,
-0.000445,
0.000019
],
[
-0.00004,
-0.000554,
0.000068
],
[
0.000864,
-0.00106,
0.000003
],
[
0.001942,
-0.001229,
0.000079
],
[
0.000189,
-0.00026,
0.00006
],
[
0.000014,
-0.000757,
-0.000008
],
[
-0.007109,
0.00262,
0.000167
],
[
-0.011272,
0.002128,
-0.000027
],
[
-0.00956,
-0.000112,
0.000137
],
[
0.004949,
0.097964,
-0.000022
],
[
0.098512,
-0.157153,
-0.000011
],
[
-0.014205,
0.08232,
-0.000024
],
[
0.014837,
-0.020493,
-0.000013
],
[
-0.000408,
-0.000187,
-0.000012
],
[
-0.000431,
-0.000214,
0.000016
],
[
-0.001292,
-0.00081,
-0.000099
],
[
0.00044,
-0.001986,
0.000052
],
[
0.000606,
-0.001676,
0.000025
],
[
0.001924,
-0.00323,
-0.000123
],
[
0.003932,
-0.004182,
-0.000154
],
[
0.00001,
-0.003156,
-0.000051
],
[
-0.001906,
-0.005363,
-0.000161
],
[
-0.01587,
0.002734,
-0.000051
],
[
0.157459,
0.122639,
-0.00001
],
[
-0.02224,
-0.101009,
-0.000021
],
[
0.051099,
0.018343,
-0.000008
],
[
0.00207,
0.075148,
0.00014
],
[
-0.000921,
0.000684,
0.000032
],
[
-0.000823,
0.000086,
-0.0001
],
[
-0.001018,
0.000232,
0.00002
],
[
-0.001105,
-0.000177,
-0.000093
],
[
0.000718,
-0.001849,
-0.000002
],
[
0.001403,
-0.002883,
0.000206
],
[
0.002512,
-0.005158,
0.000066
],
[
0.003346,
-0.009073,
-0.000116
],
[
-0.003931,
-0.009141,
0.000063
],
[
0.000262,
-0.013764,
-0.000006
],
[
-0.022864,
0.006966,
0.000005
],
[
0.118622,
-0.001112,
-0.000034
],
[
-0.081131,
-0.009772,
0.000118
],
[
0.119879,
-0.004627,
-0.000032
],
[
-0.083468,
-0.006339,
-0.000022
],
[
0.125,
-0.00463,
-0.000029
],
[
-0.092346,
-0.022058,
0.000137
],
[
0.152369,
-0.00357,
-0.000031
],
[
-0.19127,
-0.028385,
0.000143
],
[
-0.085643,
-0.194043,
-0.000032
],
[
0.030847,
0.005532,
-0.000034
],
[
-0.089415,
-0.000221,
-0.000018
],
[
0.031866,
0.015767,
0.000027
],
[
-0.090128,
0.010703,
-0.000031
],
[
0.018988,
-0.023295,
0.000134
],
[
-0.074558,
-0.017307,
-0.000022
],
[
-0.017715,
-0.040157,
-0.000037
],
[
0.062275,
0.105501,
-0.000017
],
[
-0.032864,
-0.106711,
0.000021
],
[
-0.002467,
-0.000069,
0.000094
],
[
-0.000661,
-0.000228,
0.000015
],
[
-0.001264,
-0.000336,
-0.000004
],
[
-0.000716,
-0.000507,
0.000089
],
[
-0.000571,
-0.000327,
-0.000103
],
[
-0.000321,
-0.000337,
0.000019
],
[
-0.000071,
-0.000148,
0.000042
],
[
-0.0542,
0.022451,
0.000227
],
[
-0.002055,
-0.062935,
-0.00003
],
[
0.051232,
0.08969,
0.000335
],
[
-0.010791,
-0.097439,
-0.000026
],
[
-0.003538,
-0.000673,
-0.000022
],
[
-0.002153,
-0.001399,
-0.000005
],
[
-0.001608,
-0.001166,
-0.000008
],
[
-0.001097,
-0.00141,
-0.000048
],
[
-0.000045,
-0.000518,
0.000144
],
[
-0.000166,
-0.000329,
0.000026
],
[
0.000028,
0.000001,
0.000005
],
[
-0.022461,
0.030522,
-0.00002
],
[
-0.021437,
-0.065628,
-0.000028
],
[
0.052108,
0.103542,
-0.000018
],
[
0.000025,
-0.088333,
0.000101
],
[
-0.007801,
-0.000282,
-0.000014
],
[
-0.004314,
-0.002175,
0.000072
],
[
-0.004112,
-0.00192,
0.000179
],
[
-0.002608,
-0.003062,
0.000074
],
[
0.000413,
-0.000717,
0.000034
],
[
-0.000144,
-0.000551,
0.000008
],
[
0.000615,
0.000081,
0.000003
],
[
0.00016,
0.000141,
0.000003
],
[
-0.000101,
0.000112,
0.000022
],
[
-0.028776,
0.040803,
-0.000018
],
[
-0.025179,
-0.084816,
-0.000027
],
[
0.069339,
0.116542,
-0.000014
],
[
0.01973,
-0.085449,
-0.000024
],
[
-0.009971,
-0.001185,
0.000156
],
[
-0.006066,
-0.003759,
0.000085
],
[
0.00071,
0.00011,
0.000289
],
[
0.000544,
-0.000302,
-0.00006
],
[
0.002166,
0.001096,
0.000007
],
[
0.001189,
0.001122,
-0.000014
],
[
0.000304,
0.000562,
0.000065
],
[
0.000005,
0.000454,
0.00005
],
[
-0.000654,
0.000122,
0.00002
],
[
-0.02003,
0.047249,
-0.000009
],
[
-0.038684,
-0.104704,
-0.000024
],
[
0.086753,
0.124789,
-0.000011
],
[
0.013597,
-0.074978,
-0.000023
],
[
-0.017973,
0.001626,
-0.000152
],
[
-0.014414,
0.000604,
0.00003
],
[
-0.000621,
0.006627,
0.000051
],
[
0.000803,
0.002845,
0.000023
],
[
0.004294,
0.004398,
0.00001
],
[
0.002672,
0.002787,
-0.0001
],
[
0.001643,
0.001644,
-0.000256
],
[
0.000007,
0.001327,
0.00009
],
[
-0.000445,
0.000416,
0.000025
],
[
-0.000505,
0.000159,
-0.000012
],
[
-0.000459,
0.000162,
0.000007
],
[
-0.00981,
0.050414,
-0.000008
],
[
-0.055862,
-0.111985,
-0.000024
],
[
0.095004,
0.135763,
-0.000011
],
[
0.009431,
-0.089033,
-0.000021
],
[
0.00035,
0.022643,
0.000004
],
[
-0.004906,
0.013441,
-0.000043
],
[
0.004191,
0.01286,
0.00016
],
[
0.003028,
0.006424,
-0.000062
],
[
0.002634,
0.004028,
0.000184
],
[
0.000222,
0.001294,
-0.000071
],
[
-0.000323,
0.000221,
0.000068
],
[
-0.00095,
-0.000178,
-0.000003
],
[
-0.000545,
-0.00018,
0.000012
],
[
-0.001476,
-0.000791,
-0.000096
],
[
-0.000353,
-0.000056,
0.000016
],
[
0.029935,
0.023959,
-0.000015
],
[
-0.027049,
-0.102869,
-0.000022
],
[
0.103276,
0.167541,
0.000055
],
[
-0.040663,
-0.165897,
-0.000021
]
] | null |
[] | null | null | null | -542.903303 | null | 0.042407 | 0.212102 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "NCORE": "1", "NPAR": "cpu", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "49.2038764954", "NKPTS": "40", "NKDIM": "40", "NBANDS": "595", "NEDOS": "201", "NIONS": "383", "LDIM": "6", "LMDIM": "18", "NPLWV": "", "IRMAX": "5043", "IRDMAX": "14948", "NGX": "324", "NGY": "324", "NGZ": "36", "NGXF": "648", "NGYF": "648", "NGZF": "72", "SYSTEM": "system_name", "POSCAR": "POSCAR", "NWRITE": "2", "PREC": "accura", "ISTART": "1", "ICHARG": "0", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "0", "EDIFF": "0.1E-07", "LREAL": "T", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "-0.00025", "EDIFFG": "-.1E-01", "NSW": "4", "NBLOCK": "1", "KBLOCK": "4", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.5000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "776.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.42E-11", "DEPER": "0.30", "TIME": "0.40", "A": "1.756865", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "2769811690576884848212579431378647873061404828636252659945854344515576509857602236091026216647902180727860266954339744093157386241897528527200913265969581", "id": "MD_2769811690576884848212579"}
|
MD_2769811690576884848212579
| 2024-08-16T15:26:27 |
5630519136227318946377388371064391062354771667134992123812279189487036114098110235365039231245796085917068721595612956835373049016958101340594476117369499
|
PO_5630519136227318946377388
|
{"outcar": {"DENC": "-22208.55615458", "E": "-0.00096", "EATOM": "10548.87123681", "EBANDS": "-963.57958155", "EENTRO": "-0.01990801", "EXHF": "0.00000000", "G": "0", "GAMMA": "0.6047", "IXMAX": "80", "IXMIN": "-80", "IYMAX": "80", "IYMIN": "-80", "IZMAX": "8", "IZMIN": "-8", "NGX": "648", "NGY": "648", "NGZ": "72", "PSCENC": "622.29447040", "TEWEN": "10437.31737133", "TOTEN": {"value": -542.90377916, "units": "eV"}, "XCENC": "-18611.43642221"}, "hash": "12907678316138052632011227659811733208851033516657982257541522927526519790160553183151280497987190360255183522263862258181937099968596324718091049212713767", "id": "MD_1290767831613805263201122"}
|
MD_1290767831613805263201122
| null |
[
"Zn__row1__1"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 |
1384026552985213594106431755197743699838956483251528189211264355969573101946863155689093517772834899629816048318074964566040735686295732770283788606927239
|
CO_1384026552985213594106431
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg126Zn2
|
Mg63Zn
|
A63B
|
[
30,
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
"Mg",
"Zn"
] |
[
0.984375,
0.015625
] | 2 | 128 |
[
[
12.7605600357,
0,
0
],
[
-6.3802814894,
11.0509683079,
0
],
[
0,
0,
20.763999939
]
] |
[
[
0,
0.00046,
0.0009
],
[
0,
1.84136,
7.7856
],
[
0,
0.03031,
5.22458
],
[
0,
0.0307,
10.3413
],
[
0,
0.00054,
15.57921
],
[
-1.57638,
2.71612,
0.00083
],
[
-1.56729,
2.74747,
5.23087
],
[
-1.56852,
2.74734,
10.34124
],
[
-1.59336,
2.76245,
15.57306
],
[
-3.19009,
5.52543,
-0.00038
],
[
-3.187,
5.5222,
5.19335
],
[
-3.18705,
5.52222,
10.37937
],
[
-3.18995,
5.52547,
15.5736
],
[
-4.81636,
8.32715,
-0.00031
],
[
-4.78605,
8.29356,
5.19267
],
[
-4.78677,
8.29242,
10.37941
],
[
-4.78464,
8.28935,
15.57412
],
[
3.14118,
0.00732,
-0.00014
],
[
3.19321,
-0.00326,
5.1874
],
[
3.19385,
-0.00203,
10.38475
],
[
3.18979,
-0.00126,
15.57399
],
[
1.57638,
2.71612,
0.00083
],
[
1.56729,
2.74747,
5.23087
],
[
1.56852,
2.74734,
10.34124
],
[
1.59336,
2.76245,
15.57306
],
[
0,
5.52002,
-0.00014
],
[
0,
5.52896,
5.18731
],
[
0,
5.53004,
10.38472
],
[
0,
5.52505,
15.57402
],
[
-1.5999,
8.29111,
0.00032
],
[
-1.59596,
8.28849,
5.1902
],
[
-1.59511,
8.28791,
10.3819
],
[
-1.59563,
8.28872,
15.57352
],
[
6.38028,
-0.00018,
0.0004
],
[
6.38028,
0.00011,
5.19088
],
[
6.38028,
0.00006,
10.38191
],
[
6.38028,
-0.00038,
15.57286
],
[
4.78259,
2.76129,
-0.00028
],
[
4.78068,
2.76183,
5.19337
],
[
4.78043,
2.76176,
10.37941
],
[
4.78498,
2.76271,
15.57354
],
[
3.19009,
5.52543,
-0.00038
],
[
3.187,
5.5222,
5.19335
],
[
3.18705,
5.52222,
10.37937
],
[
3.18995,
5.52547,
15.5736
],
[
1.59989,
8.29111,
0.00032
],
[
1.59596,
8.28849,
5.1902
],
[
1.59511,
8.28791,
10.3819
],
[
1.59563,
8.28872,
15.57352
],
[
9.61938,
0.00732,
-0.00014
],
[
9.56735,
-0.00326,
5.1874
],
[
9.56671,
-0.00203,
10.38475
],
[
9.57077,
-0.00126,
15.57399
],
[
7.97797,
2.76129,
-0.00028
],
[
7.97988,
2.76183,
5.19337
],
[
7.98013,
2.76176,
10.37941
],
[
7.97558,
2.76271,
15.57354
],
[
6.38028,
5.52854,
-0.00013
],
[
6.38028,
5.52572,
5.19187
],
[
6.38028,
5.52577,
10.38096
],
[
6.38028,
5.52568,
15.57341
],
[
4.81636,
8.32715,
-0.00031
],
[
4.78605,
8.29356,
5.19267
],
[
4.78677,
8.29242,
10.37941
],
[
4.78463,
8.28935,
15.57412
],
[
0,
1.81152,
2.56192
],
[
0,
1.84129,
12.97129
],
[
0,
1.81113,
18.2092
],
[
-1.59423,
4.59924,
2.59383
],
[
-1.56392,
4.56565,
7.78681
],
[
-1.59565,
4.60345,
12.97638
],
[
-1.59351,
4.60038,
18.17109
],
[
-3.19328,
7.3706,
2.59315
],
[
-3.19019,
7.36737,
7.78688
],
[
-3.19033,
7.36733,
12.9769
],
[
-3.19324,
7.37058,
18.17113
],
[
-4.81299,
10.14532,
2.55563
],
[
-4.80391,
10.17668,
7.78567
],
[
-4.78693,
10.13034,
12.97744
],
[
-4.81176,
10.14545,
18.20926
],
[
3.19321,
1.84509,
2.5991
],
[
3.14118,
1.8345,
7.78664
],
[
3.18979,
1.84309,
12.97651
],
[
3.19385,
1.84386,
18.16575
],
[
1.59423,
4.59924,
2.59383
],
[
1.56392,
4.56565,
7.78681
],
[
1.59564,
4.60345,
12.97638
],
[
1.59351,
4.60038,
18.17109
],
[
0,
7.36708,
2.59463
],
[
0,
7.36426,
7.78663
],
[
0,
7.36711,
12.97709
],
[
0,
7.36703,
18.16954
],
[
-1.5996,
10.13097,
2.59313
],
[
-1.59769,
10.13151,
7.78678
],
[
-1.5953,
10.13009,
12.97696
],
[
-1.59985,
10.13103,
18.17109
],
[
6.38028,
1.84172,
2.59562
],
[
6.38028,
1.84201,
7.7861
],
[
6.38028,
1.84221,
12.97764
],
[
6.38028,
1.84177,
18.16859
],
[
4.78432,
4.6043,
2.5963
],
[
4.78038,
4.60169,
7.78618
],
[
4.78465,
4.60408,
12.97698
],
[
4.78517,
4.60489,
18.1686
],
[
3.19328,
7.3706,
2.59315
],
[
3.19019,
7.36737,
7.78688
],
[
3.19033,
7.36733,
12.9769
],
[
3.19323,
7.37058,
18.17113
],
[
1.5996,
10.13097,
2.59313
],
[
1.59768,
10.13151,
7.78678
],
[
1.5953,
10.13009,
12.97696
],
[
1.59984,
10.13103,
18.17109
],
[
9.56735,
1.84509,
2.5991
],
[
9.61938,
1.8345,
7.78664
],
[
9.57077,
1.84309,
12.97651
],
[
9.56671,
1.84386,
18.16575
],
[
7.97624,
4.6043,
2.5963
],
[
7.98017,
4.60169,
7.78618
],
[
7.97591,
4.60408,
12.97698
],
[
7.97539,
4.60489,
18.1686
],
[
6.38028,
7.36383,
2.59919
],
[
6.38028,
7.37278,
7.78664
],
[
6.38028,
7.36775,
12.97648
],
[
6.38028,
7.36276,
18.16578
],
[
4.81299,
10.14532,
2.55563
],
[
4.8039,
10.17668,
7.78567
],
[
4.78692,
10.13034,
12.97744
],
[
4.81176,
10.14545,
18.20926
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9822591129506023244013044478223753481554663201498481741717878709794208401522843986084470126210890480122751993260054958730231354110768931885232817240559920
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0,
0.001315,
0.004176
],
[
0,
-0.001315,
-0.004176
],
[
0,
-0.001882,
-0.023122
],
[
0,
0.000175,
-0.001351
],
[
0,
0.001407,
0.019107
],
[
-0.005865,
-0.004216,
0.005564
],
[
0.009076,
-0.006403,
-0.01414
],
[
0.000706,
-0.000082,
-0.001148
],
[
0.01184,
-0.007486,
0.011429
],
[
-0.001203,
-0.001342,
0.000702
],
[
0.015296,
-0.013879,
0.008653
],
[
0.013835,
-0.014824,
-0.013263
],
[
0.001753,
0.000435,
0.003913
],
[
-0.005995,
-0.004714,
0.000747
],
[
-0.00626,
0.031855,
-0.003505
],
[
-0.00552,
0.020089,
-0.013323
],
[
-0.000752,
0.012948,
0.015798
],
[
0.001863,
0.007502,
0.001617
],
[
-0.007415,
-0.007972,
-0.021576
],
[
0.003598,
-0.002975,
0.004817
],
[
-0.010771,
-0.005878,
0.015039
],
[
0.005865,
-0.004216,
0.005564
],
[
-0.009076,
-0.006403,
-0.01414
],
[
-0.000706,
-0.000082,
-0.001148
],
[
-0.01184,
-0.007486,
0.011429
],
[
0,
-0.02317,
0.001423
],
[
0,
0.005055,
-0.007652
],
[
0,
0.004813,
0.004737
],
[
0,
0.000888,
0.001417
],
[
-0.020746,
0.011506,
0.000401
],
[
-0.000343,
-0.000711,
-0.00123
],
[
-0.000534,
-0.000484,
-0.001582
],
[
0.000033,
-0.000517,
0.002408
],
[
0,
0.002163,
0.00039
],
[
0,
-0.000686,
-0.002937
],
[
0,
0.00107,
-0.001493
],
[
0,
-0.00114,
0.004292
],
[
-0.013694,
-0.007659,
0.000647
],
[
-0.020302,
-0.005097,
0.014153
],
[
-0.019161,
-0.004387,
-0.013276
],
[
-0.001272,
-0.000538,
-0.0014
],
[
0.001203,
-0.001342,
0.000702
],
[
-0.015296,
-0.013879,
0.008653
],
[
-0.013835,
-0.014824,
-0.013263
],
[
-0.001753,
0.000435,
0.003913
],
[
0.020746,
0.011506,
0.000401
],
[
0.000343,
-0.000711,
-0.00123
],
[
0.000534,
-0.000484,
-0.001582
],
[
-0.000033,
-0.000517,
0.002408
],
[
-0.001863,
0.007502,
0.001617
],
[
0.007415,
-0.007972,
-0.021576
],
[
-0.003598,
-0.002975,
0.004817
],
[
0.010771,
-0.005878,
0.015039
],
[
0.013694,
-0.007659,
0.000647
],
[
0.020302,
-0.005097,
0.014153
],
[
0.019161,
-0.004387,
-0.013276
],
[
0.001272,
-0.000538,
-0.0014
],
[
0,
0.015186,
0.002109
],
[
0,
0.000912,
0.009212
],
[
0,
-0.000643,
-0.008213
],
[
0,
0.00089,
-0.002784
],
[
0.005995,
-0.004714,
0.000747
],
[
0.00626,
0.031855,
-0.003505
],
[
0.00552,
0.020089,
-0.013323
],
[
0.000752,
0.012948,
0.015798
],
[
0,
0.001882,
0.023122
],
[
0,
-0.001407,
-0.019107
],
[
0,
-0.000175,
0.001351
],
[
0.00626,
-0.031855,
0.003505
],
[
0.005995,
0.004714,
-0.000747
],
[
0.000752,
-0.012948,
-0.015798
],
[
0.00552,
-0.020089,
0.013323
],
[
-0.015296,
0.013879,
-0.008653
],
[
0.001203,
0.001342,
-0.000702
],
[
-0.001753,
-0.000435,
-0.003913
],
[
-0.013835,
0.014824,
0.013263
],
[
-0.009076,
0.006403,
0.01414
],
[
0.005865,
0.004216,
-0.005564
],
[
-0.01184,
0.007486,
-0.011429
],
[
-0.000706,
0.000082,
0.001148
],
[
-0.007415,
0.007972,
0.021576
],
[
0.001863,
-0.007502,
-0.001617
],
[
-0.010771,
0.005878,
-0.015039
],
[
0.003598,
0.002975,
-0.004817
],
[
-0.00626,
-0.031855,
0.003505
],
[
-0.005995,
0.004714,
-0.000747
],
[
-0.000752,
-0.012948,
-0.015798
],
[
-0.00552,
-0.020089,
0.013323
],
[
0,
-0.000912,
-0.009212
],
[
0,
-0.015186,
-0.002109
],
[
0,
-0.00089,
0.002784
],
[
0,
0.000643,
0.008213
],
[
-0.020302,
0.005097,
-0.014153
],
[
-0.013694,
0.007659,
-0.000647
],
[
-0.001272,
0.000538,
0.0014
],
[
-0.019161,
0.004387,
0.013276
],
[
0,
0.000686,
0.002937
],
[
0,
-0.002163,
-0.00039
],
[
0,
0.00114,
-0.004292
],
[
0,
-0.00107,
0.001493
],
[
-0.000343,
0.000711,
0.00123
],
[
-0.020746,
-0.011506,
-0.000401
],
[
0.000033,
0.000517,
-0.002408
],
[
-0.000534,
0.000484,
0.001582
],
[
0.015296,
0.013879,
-0.008653
],
[
-0.001203,
0.001342,
-0.000702
],
[
0.001753,
-0.000435,
-0.003913
],
[
0.013835,
0.014824,
0.013263
],
[
0.020302,
0.005097,
-0.014153
],
[
0.013694,
0.007659,
-0.000647
],
[
0.001272,
0.000538,
0.0014
],
[
0.019161,
0.004387,
0.013276
],
[
0.007415,
0.007972,
0.021576
],
[
-0.001863,
-0.007502,
-0.001617
],
[
0.010771,
0.005878,
-0.015039
],
[
-0.003598,
0.002975,
-0.004817
],
[
0.000343,
0.000711,
0.00123
],
[
0.020746,
-0.011506,
-0.000401
],
[
-0.000033,
0.000517,
-0.002408
],
[
0.000534,
0.000484,
0.001582
],
[
0,
-0.005055,
0.007652
],
[
0,
0.02317,
-0.001423
],
[
0,
-0.000888,
-0.001417
],
[
0,
-0.004813,
-0.004737
],
[
0.009076,
0.006403,
0.01414
],
[
-0.005865,
0.004216,
-0.005564
],
[
0.01184,
0.007486,
-0.011429
],
[
0.000706,
0.000082,
0.001148
]
] | null |
[] | null | null | null | -192.03568 | null | 0.012724 | 0.032653 |
{"input": {"NCORES_PER_BAND": "4", "incar": {"POTCAR": "PAW_PBE Mg 13Apr2007", "COPYR": "If", "VRHFIN": "Mg", "LEXCH": "8", "EATOM": "-23.0369", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "65.39", "ZVAL": "12.00", "RCORE": "2.000", "RWIGS": "-1.00", "ENMAX": "200.000", "ENMIN": {"value": 100.0, "units": "eV"}, "RCLOC": "1.506", "LCOR": "T", "LPAW": "T", "EAUG": "454.734", "DEXC": "0.000", "RMAX": "2.045", "RAUG": "1.300", "RDEP": "2.025", "RDEPT": "1.942", "L": "2", "LMAX": "5", "LMMAX": "13", "LREAL": "F", "ALAT": "12.7605585642", "NKPTS": "115", "NKDIM": "115", "NBANDS": "208", "NEDOS": "201", "NIONS": "128", "LDIM": "6", "LMDIM": "18", "NPLWV": "987840", "IRMAX": "1", "IRDMAX": "14529", "NGX": "84", "NGY": "84", "NGZ": "140", "NGXF": "168", "NGYF": "168", "NGZF": "280", "SYSTEM": "system_name", "POSCAR": "Mg2", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 400.0, "units": "eV"}, "ENINI": "400.0", "ENAUG": {"value": 575.9, "units": "eV"}, "NELM": "100", "NELMIN": "4", "NELMDL": "-5", "EDIFF": "0.1E-07", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-01", "NSW": "50", "NBLOCK": "1", "KBLOCK": "50", "IBRION": "2", "NFREE": "1", "ISIF": "2", "IWAVPR": "11", "ISYM": "2", "LCORR": "T", "POTIM": "0.1000", "TEIN": "0.0", "TEBEG": "0.0", "TEEND": "0.0", "SMASS": "-3.00", "SCALEE": "1.0000", "NPACO": "256", "APACO": "16.0", "PSTRESS": "0.0", "VCA": "1.00", "NELECT": "276.0000", "NUPDOWN": "-1.0000", "EMIN": "-10.00", "EMAX": "10.00", "EFERMI": "0.00", "ISMEAR": "2", "SIGMA": "0.20", "IALGO": "68", "LDIAG": "T", "LSUBROT": "F", "TURBO": "0", "IRESTART": "0", "NREBOOT": "0", "NMIN": "0", "EREF": "0.00", "IMIX": "4", "AMIX": "0.4000", "BMIX": "1.0000", "AMIX_MAG": "1.60", "BMIX_MAG": "1.00", "AMIN": "0.10", "WC": "100.0", "INIMIX": "1", "MIXPRE": "1", "MAXMIX": "-45", "WEIMIN": "0.0010", "EBREAK": "0.12E-10", "DEPER": "0.30", "TIME": "0.40", "A": "1.840543", "LWAVE": "T", "LDOWNSAMPLE": "F", "LCHARG": "T", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "--", "LHFCALC": "F", "LHFONE": "F", "AEXX": "0.0000", "LEPSILON": "F", "LRPA": "F", "LNABLA": "F", "LVEL": "F", "LINTERFAST": "F", "KINTER": "0", "CSHIFT": "0.1000", "OMEGAMAX": "-1.0", "DEG_THRESHOLD": "0.2000000E-02", "RTIME": "-0.100", "WPLASMAI": "0.000", "DFIELD": "0.0000000", "ORBITALMAG": "F", "LCHIMAG": "F", "DQ": "0.001000", "LLRAUG": "F", "N": "2"}}, "hash": "3273345685153735103355188991177549102494371064545354099142064057417212655852928010865434992456925108551985883914521162319670809842212913121500320721623725", "id": "MD_3273345685153735103355188"}
|
MD_3273345685153735103355188
| 2024-08-16T14:28:37 |
7391867290391318268616986784927974498633698404793887614660578404175854836060682973457027465216276080004584351583371582333035423655377195960039397370182883
|
PO_7391867290391318268616986
|
{"outcar": {"DENC": "-2267.20213893", "E": "-0.00100", "EATOM": "6400.28100202", "EBANDS": "-121.72865979", "EENTRO": "-0.00595020", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.3955", "IXMAX": "21", "IXMIN": "-21", "IYMAX": "21", "IYMIN": "-21", "IZMAX": "33", "IZMIN": "-34", "NGX": "168", "NGY": "168", "NGZ": "280", "PSCENC": "292.12675563", "TEWEN": "-4636.69108122", "TOTEN": {"value": -192.04165539, "units": "eV"}, "XCENC": "-6038.41004432"}, "hash": "9377824488707446893156185130119666826442054415981604090681479546294543864730170516995598365885594314384747156328798065178179609939281170284633022743140508", "id": "MD_9377824488707446893156185"}
|
MD_9377824488707446893156185
| null |
[
"Zn__neigh__3rd_neigh_c"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 |
8093221102734465199916663515736584342453114384252796893187466658141146602025717191704807960770859784857674565762774736865893568143547218150554486358618703
|
CO_8093221102734465199916663
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] |
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
|
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://doi.org/10.24435/materialscloud:1e-c7', 'other': None}
|
10.60732/95b38454
|
4665336705537061767900939655120171139116218612595439423946909609506399934720184362824942916239344053873816538996286384886068415083978800414231303282484265
|
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg382Zn
|
Mg382Zn
|
A382B
| [30,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,(...TRUNCATED) |
[
"Mg",
"Zn"
] |
[
0.9973890339425587,
0.0026109660574412533
] | 2 | 383 |
[
[
24.6019382477,
-42.6118070097,
0
],
[
-49.2038764954,
0,
0
],
[
0,
0,
-5.1909956932
]
] | [[65.06724,28.92134,1.29785],[16.62822,7.25676,1.2978],[15.69602,8.81368,3.8933],[16.60791,10.44181,(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "960596092041970191041019374593146936650235974443379164004869764073901057112131254465640005117225323(...TRUNCATED) | 1 |
VASP
|
DFT-PBE
| null | [[-0.020089,-0.003547,-0.000072],[0.030746,0.062173,-0.000017],[-0.081518,-0.080582,-0.000027],[0.00(...TRUNCATED) | null |
[] | null | null | null | -542.902899 | null | 0.042566 | 0.21211 | "{\"input\": {\"NCORES_PER_BAND\": \"4\", \"incar\": {\"POTCAR\": \"PAW_PBE Mg 13Apr2007\", \"NCORE\(...TRUNCATED) |
MD_2769811690576884848212579
| 2024-08-16T15:04:17 | "139033586278060001328806893724958656420374896400723409353655404122261799085546580428973979809767604(...TRUNCATED) |
PO_1390335862780600013288068
| "{\"outcar\": {\"DENC\": \"-22208.55615458\", \"E\": \"-0.00096\", \"EATOM\": \"10548.87123681\", \"(...TRUNCATED) |
MD_1290767831613805263201122
| null |
[
"Zn__row1__1"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 | "803550437453334519361865445127465896182452354915954146663811189804640005000094910149065015736819818(...TRUNCATED) |
CO_8035504374533345193618654
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] | "This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED) |
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
| "{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://(...TRUNCATED) |
10.60732/95b38454
| "466533670553706176790093965512017113911621861259543942394690960950639993472018436282494291623934405(...TRUNCATED) |
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg126Zn2
|
Mg63Zn
|
A63B
| [30,30,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,(...TRUNCATED) |
[
"Mg",
"Zn"
] |
[
0.984375,
0.015625
] | 2 | 128 |
[
[
12.7605600357,
0,
0
],
[
-6.3802814894,
11.0509683079,
0
],
[
0,
0,
20.763999939
]
] | [[-0.0,0.00011,0.00019],[-0.0,1.84172,7.78631],[-0.0,0.00905,5.20158],[-0.0,0.00913,10.36991],[-0.0,(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "368830060484073191259147999656896049021265734422773892333686957466024323762322945343954509571650598(...TRUNCATED) | 1 |
VASP
|
DFT-PBE
| null | [[-0.0,0.001169,0.002513],[0.0,-0.001169,-0.002513],[-0.0,0.06568,0.068403],[-0.0,0.066887,-0.088307(...TRUNCATED) | null |
[] | null | null | null | -191.986387 | null | 0.027344 | 0.110912 | "{\"input\": {\"NCORES_PER_BAND\": \"4\", \"incar\": {\"POTCAR\": \"PAW_PBE Mg 13Apr2007\", \"COPYR\(...TRUNCATED) |
MD_3273345685153735103355188
| 2024-08-16T15:31:09 | "811494211296173947944470726301219806618007038675130510777110426717523629734217090843285945485220903(...TRUNCATED) |
PO_8114942112961739479444707
| "{\"outcar\": {\"DENC\": \"-2267.20213893\", \"E\": \"-0.00100\", \"EATOM\": \"6400.28100202\", \"EB(...TRUNCATED) |
MD_9377824488707446893156185
| null |
[
"Zn__neigh__3rd_neigh_c"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 | "881420012709647094613216549501377300082918863223130741259557379530960241339369999771062043925299033(...TRUNCATED) |
CO_8814200127096470946132165
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] | "This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED) |
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
| "{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://(...TRUNCATED) |
10.60732/95b38454
| "466533670553706176790093965512017113911621861259543942394690960950639993472018436282494291623934405(...TRUNCATED) |
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg127Zn
|
Mg127Zn
|
A127B
| [30,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,(...TRUNCATED) |
[
"Mg",
"Zn"
] |
[
0.9921875,
0.0078125
] | 2 | 128 |
[
[
12.7605600357,
0,
0
],
[
-6.3802814894,
11.0509683079,
0
],
[
0,
0,
20.763999939
]
] | [[0.0,0.0,-0.0],[0.0,0.0,5.18953],[0.0,0.0,10.382],[0.0,0.0,15.57447],[-1.58948,2.74904,-0.0],[-1.59(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "264439777953916282440249711742066422407311921044484565665693037254241687441574713653054618671837530(...TRUNCATED) | 1 |
VASP
|
DFT-PBE
| null | [[0.0,-0.0,-0.0],[0.0,-0.0,-0.019296],[0.0,-0.0,-0.0],[0.0,-0.0,0.019296],[0.038322,-0.10098,-0.0],[(...TRUNCATED) | null |
[] | null | null | null | -192.393741 | null | 0.014553 | 0.110761 | "{\"input\": {\"NCORES_PER_BAND\": \"4\", \"incar\": {\"POTCAR\": \"PAW_PBE Mg 13Apr2007\", \"COPYR\(...TRUNCATED) |
MD_1155678789925382928702320
| 2024-08-16T14:25:43 | "788599193049747064380717283763777739784242432255676513415470271677283413868176141157983304412778181(...TRUNCATED) |
PO_7885991930497470643807172
| "{\"outcar\": {\"DENC\": \"-1183.66361252\", \"E\": \"-0.00001\", \"EATOM\": \"4674.49400286\", \"EB(...TRUNCATED) |
MD_1666215393770287917587833
| null |
[
"solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Zn__neigh"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 | "943384351960175595203069534507211556185822161543070441053277950207153794309895175966419213789480249(...TRUNCATED) |
CO_9433843519601755952030695
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] | "This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED) |
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
| "{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://(...TRUNCATED) |
10.60732/95b38454
| "466533670553706176790093965512017113911621861259543942394690960950639993472018436282494291623934405(...TRUNCATED) |
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
Mg127Zn
|
Mg127Zn
|
A127B
| [30,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,12,(...TRUNCATED) |
[
"Mg",
"Zn"
] |
[
0.9921875,
0.0078125
] | 2 | 128 |
[
[
12.7605600357,
0,
0
],
[
-6.3802814894,
11.0509683079,
0
],
[
0,
0,
20.763999939
]
] | [[0.0,0.0,-0.0],[0.0,0.0,5.19085],[0.0,0.0,10.382],[0.0,0.0,15.57315],[-1.59451,2.76137,-0.0],[-1.59(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "477355294550527164540971013681674352376826240735282815515153601966733534213903112100560599535999738(...TRUNCATED) | 1 |
VASP
|
DFT-PBE
| null | [[0.0,0.0,0.0],[0.0,0.0,-0.015684],[0.0,0.0,0.0],[0.0,0.0,0.015684],[0.055992,-0.13794,0.0],[0.00140(...TRUNCATED) | null |
[] | null | null | null | -192.372387 | null | 0.017201 | 0.152365 | "{\"input\": {\"NCORES_PER_BAND\": \"4\", \"incar\": {\"POTCAR\": \"PAW_PBE Mg 13Apr2007\", \"COPYR\(...TRUNCATED) |
MD_1155678789925382928702320
| 2024-08-16T15:33:12 | "486140672490581065794226299953849712287107209382630622082069561192248481182615771778818079558137842(...TRUNCATED) |
PO_4861406724905810657942262
| "{\"outcar\": {\"DENC\": \"-1183.66361252\", \"E\": \"-0.00001\", \"EATOM\": \"4674.49400286\", \"EB(...TRUNCATED) |
MD_1666215393770287917587833
| null |
[
"solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Zn__neigh"
] |
[
"DS_b4o9n4n8b7sp_0"
] | 2024-01-23T16:18:30 | "125552334523156788330179680499479734825453440379782452644289771883277095287926776268986959516533472(...TRUNCATED) |
CO_1255523345231567883301796
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
|
[
"Masoud Rahbar Niazi",
"W. A Curtin"
] | "This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. (...TRUNCATED) |
[
"Mg",
"Zn"
] | 2 | 94 | 94 | 28,615 | 0 | 94 | 0 | 94 | 0 | 94 | -436.320455 | 68,413.425102 | 0 | 2024-01-23T11:18:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
0.9959811287786127,
0.004018871221387384
] |
CC-BY-4.0
| "{'source-publication': 'http://doi.org/10.1016/j.euromechsol.2023.105128', 'source-data': 'https://(...TRUNCATED) |
10.60732/95b38454
| "466533670553706176790093965512017113911621861259543942394690960950639993472018436282494291623934405(...TRUNCATED) |
DS_b4o9n4n8b7sp_0
|
solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
|
End of preview. Expand
in Data Studio
Dataset
solute strengthening of prism edge locations in Mg alloys
Description
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Masoud Rahbar Niazi, W. A Curtin
Publication
http://doi.org/10.1016/j.euromechsol.2023.105128
Original data link
https://doi.org/10.24435/materialscloud:1e-c7
License
CC-BY-4.0
Number of unique molecular configurations
94
Number of atoms
28615
Elements included
Mg, Zn
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Niazi, M. R., and Curtin, W. A. solute strengthening of prism edge locations in Mg alloys. ColabFit, 2024. https://doi.org/10.60732/95b38454
- Downloads last month
- 6