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DS_p74559sdjy1q_0
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DS_p74559sdjy1q_0
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DS_p74559sdjy1q_0
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VASP 5.4.4
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DFT-PBE
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data/MD/6207/MD_4189737433404965562766207.json
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PO_4453075607593410935395556
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| 2025-04-16T20:21:55
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DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
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DFT-PBE
| -9.170806
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Po3
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Po
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A
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[
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[
1
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[
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data/MD/2606/MD_6611982806848588393182606.json
| null | null | null |
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PO_1014064789529367206960095
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| 2025-04-16T16:51:12
|
DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -37.761363
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CO_7936529701363582502980194
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S9
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S
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A
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[
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data/MD/3508/MD_8982234744480224940713508.json
| null | null | null |
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PO_4611387169863939457878555
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| 2025-04-16T21:27:46
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.841828
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CO_7075617012431845564330703
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O16
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O
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A
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data/MD/2758/MD_7557226467981721678162758.json
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DS_p74559sdjy1q_0
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PO_4666560635443662979046068
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DS_p74559sdjy1q_0
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VASP 5.4.4
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DFT-PBE
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PO_1020860962330070062197083
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DS_p74559sdjy1q_0
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VASP 5.4.4
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DFT-PBE
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DS_p74559sdjy1q_0
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DS_p74559sdjy1q_0
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VASP 5.4.4
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data/MD/6549/MD_7521311988053196806936549.json
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PO_1023327646690023067542526
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| 2025-04-16T18:22:11
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DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
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DFT-PBE
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data/MD/9598/MD_5836118917298304901349598.json
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{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE O 08Apr2002", "VRHFIN": "O", "LEXCH": "8", "EATOM": "-432.3788", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.200", "POMASS": "16.00", "ZVAL": "6.00", "RCORE": "1.520", "RWIGS": "-1.00", "ENMAX": "400.000", "ENMIN": {"value": 300.0, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "605.392", "DEXC": "0.000", "RMAX": "1.553", "RAUG": "1.300", "RDEP": "1.550", "RDEPT": "1.329", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "10.1995783174", "NKPTS": "21", "NKDIM": "21", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "141120", "IRMAX": "1", "IRDMAX": "7145", "NGX": "84", "NGY": "84", "NGZ": "20", "NGXF": "168", "NGYF": "168", "NGZF": "40", "SYSTEM": "As", "POSCAR": "Solid", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 605.4, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "96.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.44E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.305619", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-4804.61085076", "EATOM": "6917.79168616", "EBANDS": "-1143.43475507", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6336", "IVDW": "12", "IXMAX": "20", "IXMIN": "-20", "IYMAX": "20", "IYMIN": "-20", "IZMAX": "5", "IZMIN": "-5", "NGX": "168", "NGY": "168", "NGZ": "40", "PSCENC": "134.96404199", "TEWEN": "-1590.98505331", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.66275032"}, "hash": "583611891729830490134959837698146225564129505694070194106008034394808566943152531736300464976827307390761114711484107015719339634126001892412439390775983", "id": "MD_5836118917298304901349598"}
|
PO_4776670868067525182886710
|
4776670868067525182886710248309710674651648286502947105964982654689511481099352257879317572162894010780441247406196504860889850305638697821454077148589499
| 2025-04-17T18:26:41
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -11.325884
|
[
[
0.525522,
0,
0
],
[
-0.262761,
0.455116,
0
],
[
-0.262761,
-0.455116,
0
]
] |
[] | null | null | null | null | null | null | 0.525523
| 0.525522
| null |
CO_1825307237716804600073219
|
1825307237716804600073219407201025563522483981365583910690075130630928143647560569652230943914397292262965550804410184530816108903507282423491116927875967
|
5423056148451355938400529835189902557811173796256326953648697834000457254806470417798566258425949438721796109806953906119925412333534505740081298116400081
|
[
[
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0,
0
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[
-2.2768469799,
3.9436146503,
0
],
[
0,
0,
4.9300642014
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[
[
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1.64335
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[
4.06529,
0.84594,
3.28671
],
[
1.78844,
3.09767,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_1"
] | null |
data/MD/4312/MD_5117047420075043327924312.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Se 06Sep2000", "VRHFIN": "Se", "LEXCH": "8", "EATOM": "-257.1286", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.900", "POMASS": "78.96", "ZVAL": "6.00", "RCORE": "2.100", "RWIGS": "-1.00", "ENMAX": "211.555", "ENMIN": {"value": 158.666, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "446.842", "DEXC": "0.000", "RMAX": "2.147", "RAUG": "1.300", "RDEP": "2.177", "RDEPT": "1.928", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.5536939598", "NKPTS": "55", "NKDIM": "55", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "51840", "IRMAX": "1", "IRDMAX": "25732", "NGX": "36", "NGY": "36", "NGZ": "40", "NGXF": "72", "NGYF": "72", "NGZF": "80", "SYSTEM": "As", "POSCAR": "Selenium", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 446.8, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "18.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.19E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.092112", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-108.91025134", "EATOM": "771.38392500", "EBANDS": "-76.39755670", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8794", "IVDW": "12", "IXMAX": "9", "IXMIN": "-9", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "9", "IZMIN": "-10", "NGX": "72", "NGY": "72", "NGZ": "80", "PSCENC": "35.44918666", "TEWEN": "-671.19474160", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-1.89945915"}, "hash": "5117047420075043327924312716526074154737231774325090488648925142688749640135326092773342593710345827099542918527846981550938712047820430321139102687456976", "id": "MD_5117047420075043327924312"}
|
PO_1025328423703229785960488
|
10253284237032297859604888070297793499722768903806056608851670332868644500448617726670633374188766026752472524209598705415168617206949278321577297772300645
| 2025-04-16T20:22:40
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.859936
|
[
[
0.125694,
0,
0
],
[
-0.062847,
0.108854,
0
],
[
-0.062847,
-0.108854,
0
]
] |
[] | null | null | null | null | null | null | 0.125694
| 0.125694
| null |
CO_1313684227362974810032257
|
1313684227362974810032257705950394275137263481852022216618020475203329693517294164407068010721474196727787427015468498688126925708525052466261565255275728
|
1836271374231478267821966952201878222781921627226074194076086817190687973091837749945724250357852055815348280735625005396536765468718194430560683337852459
|
[
[
5.853177843,
0,
0
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[
-2.9265889215,
5.0690007049,
0
],
[
0,
0,
4.9300642014
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] |
[
[
0.97681,
0,
1.64335
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[
5.36477,
0.84594,
3.28671
],
[
2.43818,
4.22306,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_1"
] | null |
data/MD/3964/MD_6151885657690221647533964.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Se 06Sep2000", "VRHFIN": "Se", "LEXCH": "8", "EATOM": "-257.1286", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.900", "POMASS": "78.96", "ZVAL": "6.00", "RCORE": "2.100", "RWIGS": "-1.00", "ENMAX": "211.555", "ENMIN": {"value": 158.666, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "446.842", "DEXC": "0.000", "RMAX": "2.147", "RAUG": "1.300", "RDEP": "2.177", "RDEPT": "1.928", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "5.8531778430", "NKPTS": "44", "NKDIM": "44", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "92160", "IRMAX": "1", "IRDMAX": "27673", "NGX": "48", "NGY": "48", "NGZ": "40", "NGXF": "96", "NGYF": "96", "NGZF": "80", "SYSTEM": "As", "POSCAR": "Selenium", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 446.8, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "18.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.19E-07", "DEPER": "0.30", "TIME": "0.40", "A": "1.924165", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-229.27339090", "EATOM": "771.38392500", "EBANDS": "-125.33918281", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9091", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "11", "IYMIN": "-11", "IZMAX": "9", "IZMIN": "-10", "NGX": "96", "NGY": "96", "NGZ": "80", "PSCENC": "21.45608666", "TEWEN": "-487.38541135", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-2.32905134"}, "hash": "6151885657690221647533964252129744089708555745477154920493166870420633728675007844970645407533386009892888585537912086289004461175397152594127911350542005", "id": "MD_6151885657690221647533964"}
|
PO_4797065172889848291627440
|
4797065172889848291627440019332716892078745361790936642390475790090454573325305622620706764000952820397062974875322374026033486776018753997294268339446568
| 2025-04-16T15:44:21
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.985559
|
[
[
0,
0,
-0.265949
],
[
0,
0,
0.265949
]
] |
[] | null | null | null | null | null | null | 0.265949
| 0.265949
| null |
CO_1793122615423394043634491
|
1793122615423394043634491482725448255644114835575634947770742382010349434964758900777744395499829883682895026009854224803365487938677035576272513978905500
|
7462859384453145005786856979321692295622222560313936064537760411161213673840538589809701238152140400586742946207112271409151695758471219887261097201425913
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
4.2383299639
]
] |
[
[
2.03185,
1.17309,
0
],
[
0,
0,
1.66025
]
] |
[
true,
true,
true
] |
Sb2
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Sb_0"
] | null |
data/MD/4552/MD_1064460245064777508814552.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Sb 06Sep2000", "VRHFIN": "Sb", "LEXCH": "8", "EATOM": "-149.9515", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "121.75", "ZVAL": "5.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "172.069", "ENMIN": {"value": 129.052, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "380.513", "DEXC": "0.000", "RMAX": "2.346", "RAUG": "1.300", "RDEP": "2.360", "RDEPT": "2.192", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.0637006760", "NKPTS": "81", "NKDIM": "81", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "36864", "IRMAX": "1", "IRDMAX": "33947", "NGX": "32", "NGY": "32", "NGZ": "36", "NGXF": "64", "NGYF": "64", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Antimony", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 380.5, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "10.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.28E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.020520", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-14.02464039", "EATOM": "299.90238068", "EBANDS": "17.79321830", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9618", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "8", "IZMIN": "-8", "NGX": "64", "NGY": "64", "NGZ": "72", "PSCENC": "-3.93311091", "TEWEN": "-323.87961136", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-91.67730204"}, "hash": "10644602450647775088145523315792124913275556965110602377293812409316460131694981977374649431354142662983336371958693646774860083114638641825253973022124706", "id": "MD_1064460245064777508814552"}
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PO_1028069796443595531394467
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10280697964435955313944671008398403040867640856934930872075425178347733507695699190813992500181358801320812454409845156161403727757136681690935628460446948
| 2025-04-16T18:45:21
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.040307
|
[
[
0,
0,
-0.015873
],
[
0,
0,
0.015873
]
] |
[] | null | null | null | null | null | null | 0.015873
| 0.015873
| null |
CO_1110986510454682034960472
|
1110986510454682034960472708828795693636835878239724281483696803793429597721384874434769067727536406029055259249438069342470462652925416911322980160172241
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[
[
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0,
0
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[
-2.1382336617,
3.7035293404,
0
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[
0,
0,
8.5334805566
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[
[
2.13823,
1.23451,
0
],
[
0,
0,
1.74994
]
] |
[
true,
true,
true
] |
Bi2
|
Bi
|
A
|
[
"Bi"
] |
[
1
] |
[
83,
83
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Bi_1"
] | null |
data/MD/7426/MD_7225495753027160453467426.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Bi_d 06Sep2000", "VRHFIN": "Bi", "LEXCH": "8", "EATOM": "-1959.2045", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "208.98", "ZVAL": "15.00", "RCORE": "2.500", "RWIGS": "-1.00", "ENMAX": "242.839", "ENMIN": {"value": 182.129, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "442.899", "DEXC": "0.000", "RMAX": "2.551", "RAUG": "1.300", "RDEP": "2.650", "RDEPT": "2.039", "L": "1", "LMAX": "6", "LMMAX": "18", "ALAT": "4.2764673232", "NKPTS": "43", "NKDIM": "43", "NBANDS": "19", "NEDOS": "301", "NIONS": "2", "LDIM": "6", "LMDIM": "18", "NPLWV": "90720", "IRMAX": "1", "IRDMAX": "29861", "NGX": "36", "NGY": "36", "NGZ": "70", "NGXF": "72", "NGYF": "72", "NGZF": "140", "SYSTEM": "As", "POSCAR": "Bismuth", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 442.9, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "30.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.13E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.122953", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-2239.76675136", "EATOM": "3918.40598987", "EBANDS": "-462.27872013", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.1929", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "17", "IZMIN": "-17", "NGX": "72", "NGY": "72", "NGZ": "140", "PSCENC": "50.72218408", "TEWEN": "-1428.92866959", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.02808057"}, "hash": "7225495753027160453467426600766760175964173026169030243725103712120751821385052116497612622898174868519106756229437408328934796754144798776044198054688463", "id": "MD_7225495753027160453467426"}
|
PO_1076879654513788685785059
|
10768796545137886857850597783453937197804957199154141293571536792953243830363748112176554067760318693978430131958121035093435303950957455236209711638499502
| 2025-04-17T18:48:22
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.747673
|
[
[
0,
0,
-0.60259
],
[
0,
0,
0.60259
]
] |
[] | null | null | null | null | null | null | 0.60259
| 0.60259
| null |
CO_1165882830970792455070209
|
11658828309707924550702093260572599044334520205540648391867140416856342980868542043515941127232070625886189744164007142591886625911315581946521086080777181
|
5190576652709040796710074729409835607626852414577592137648661113366302351694791024448519681722008786271998226195212272085189308473010056995523950809650887
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[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
3.7921899677
]
] |
[
[
2.03185,
1.17309,
0
],
[
0,
0,
1.66025
]
] |
[
true,
true,
true
] |
Sb2
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Sb_0"
] | null |
data/MD/8415/MD_8594872340748917191218415.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Sb 06Sep2000", "VRHFIN": "Sb", "LEXCH": "8", "EATOM": "-149.9515", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "121.75", "ZVAL": "5.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "172.069", "ENMIN": {"value": 129.052, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "380.513", "DEXC": "0.000", "RMAX": "2.346", "RAUG": "1.300", "RDEP": "2.360", "RDEPT": "2.192", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.0637006760", "NKPTS": "88", "NKDIM": "88", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "30720", "IRMAX": "1", "IRDMAX": "31631", "NGX": "32", "NGY": "32", "NGZ": "30", "NGXF": "64", "NGYF": "64", "NGZF": "60", "SYSTEM": "As", "POSCAR": "Antimony", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 380.5, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "10.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.28E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.058325", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-11.03526042", "EATOM": "299.90238068", "EBANDS": "28.98654765", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0648", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "7", "IZMIN": "-8", "NGX": "64", "NGY": "64", "NGZ": "60", "PSCENC": "-4.39582984", "TEWEN": "-337.62539365", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-91.25519232"}, "hash": "8594872340748917191218415626165393507323711728098497878760824394259841201950147974256118244751022963177592412761107975072174430950790805916868963846514467", "id": "MD_8594872340748917191218415"}
|
PO_5065079263006182793624480
|
5065079263006182793624480910965893355198557255738642365393069461130535825660509744047499738058728848761699611922572330459412322122715579047973437915642678
| 2025-04-16T16:00:44
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.700521
|
[
[
-0.207145,
0,
0
],
[
0.103573,
-0.179393,
0
],
[
0.103573,
0.179393,
0
]
] |
[] | null | null | null | null | null | null | 0.207145
| 0.207145
| null |
CO_9402089427433936703215442
|
9402089427433936703215442793207746696550155797577499416991760120724557814035903338493585399670752090501606955518287610173010695390443087330483065102811771
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[
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0
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[
-3.0404386412,
5.2661942039,
0
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[
0,
0,
5.6240534782
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[
[
4.9259,
0,
1.87468
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[
-2.46295,
4.26595,
3.74937
],
[
0.57749,
1.00024,
0
]
] |
[
true,
true,
true
] |
Te3
|
Te
|
A
|
[
"Te"
] |
[
1
] |
[
52,
52,
52
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Te_1"
] | null |
data/MD/7646/MD_1063082174028130711757646.json
| null | null | null |
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DS_p74559sdjy1q_0
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VASP 5.4.4
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DFT-PBE
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data/MD/1029/MD_5708661978739641590051029.json
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DS_p74559sdjy1q_0
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DS_p74559sdjy1q_0
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data/MD/3010/MD_4863250801302034977163010.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE O 08Apr2002", "VRHFIN": "O", "LEXCH": "8", "EATOM": "-432.3788", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.200", "POMASS": "16.00", "ZVAL": "6.00", "RCORE": "1.520", "RWIGS": "-1.00", "ENMAX": "400.000", "ENMIN": {"value": 300.0, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "605.392", "DEXC": "0.000", "RMAX": "1.553", "RAUG": "1.300", "RDEP": "1.550", "RDEPT": "1.329", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "9.4429746155", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "128000", "IRMAX": "1", "IRDMAX": "7549", "NGX": "80", "NGY": "80", "NGZ": "20", "NGXF": "160", "NGYF": "160", "NGZF": "40", "SYSTEM": "As", "POSCAR": "Solid", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 605.4, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "96.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.44E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.365621", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-4098.61657614", "EATOM": "6917.79168616", "EBANDS": "-1071.25051130", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6393", "IVDW": "12", "IXMAX": "18", "IXMIN": "-19", "IYMAX": "18", "IYMIN": "-19", "IZMAX": "5", "IZMIN": "-5", "NGX": "160", "NGY": "160", "NGZ": "40", "PSCENC": "157.45804899", "TEWEN": "-2391.70642619", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.69937436"}, "hash": "486325080130203497716301013112742354721410268403373781431431021250137386367221082076496719462364939239492881010765887297458509857999360268936057985376127", "id": "MD_4863250801302034977163010"}
|
PO_5174405559735989145984070
|
5174405559735989145984070604741623839404572327086403748331444794274152768891841494662334470910155809393207754574663763895135479749777080922756631360649311
| 2025-04-16T20:33:21
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.934843
|
[
[
0,
0,
-0.06053
],
[
0,
0,
0.06053
]
] |
[] | null | null | null | null | null | null | 0.06053
| 0.06053
| null |
CO_1238228438131932101209524
|
12382284381319321012095245002642253883045093128226859863397863816731646777713965522542660288032149619490145272716056064626561109650192596941562159436893319
|
8762335742671055987132371348944107634744933491173212179340464737179074939562424346316441995186439018525744044161757700835879657486131726931585265841455781
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
5.1902223841
]
] |
[
[
1.78705,
1.03175,
0
],
[
0,
0,
1.40405
]
] |
[
true,
true,
true
] |
As2
|
As
|
A
|
[
"As"
] |
[
1
] |
[
33,
33
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"As_1"
] | null |
data/MD/5578/MD_7884829789287419882865578.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE As 22Sep2009", "VRHFIN": "As", "LEXCH": "8", "EATOM": "-170.1867", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.900", "POMASS": "74.92", "ZVAL": "5.00", "RCORE": "2.100", "RWIGS": "-1.00", "ENMAX": "208.702", "ENMIN": {"value": 156.526, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "462.758", "DEXC": "0.000", "RMAX": "2.144", "RAUG": "1.300", "RDEP": "2.140", "RDEPT": "1.956", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "3.5740926266", "NKPTS": "84", "NKDIM": "84", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "37800", "IRMAX": "1", "IRDMAX": "27438", "NGX": "30", "NGY": "30", "NGZ": "42", "NGXF": "60", "NGYF": "60", "NGZF": "84", "SYSTEM": "As", "POSCAR": "Arsenic", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 462.8, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "10.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.28E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.038841", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-57.09216198", "EATOM": "340.37256139", "EBANDS": "-32.72405116", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9268", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "10", "IZMIN": "-10", "NGX": "60", "NGY": "60", "NGZ": "84", "PSCENC": "16.52614450", "TEWEN": "-295.73501613", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-23.38059652"}, "hash": "7884829789287419882865578162899934904946500992994131409658603957140280279593861998602948232859523094329185412527205780010055661373252826968839716630481509", "id": "MD_7884829789287419882865578"}
|
PO_5213892822607797414546789
|
5213892822607797414546789127215294512605175711255623678529276165889685216311521135295440648402494905954957465754588682738857872533608834028226850037962113
| 2025-04-16T18:06:57
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.099571
|
[
[
0.922177,
0,
0
],
[
-0.461089,
0.798629,
0
],
[
-0.461089,
-0.798629,
0
]
] |
[] | null | null | null | null | null | null | 0.922178
| 0.922177
| null |
CO_1214895334302384600593380
|
1214895334302384600593380085567048231514637322121612515215885764611515786473125992984471992375219299514106906873840408209776216467950973091644486970326961
|
13109219964849553384275335989302561973289964662520937553054237465079427223248430382543046638606139969431780042185898723056011241324717788514382369176060308
|
[
[
4.2682731401,
0,
0
],
[
-2.13413657,
3.6964329696,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
3.65381,
1.06429,
3.9624
],
[
1.51967,
2.63215,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_0"
] | null |
data/MD/2232/MD_6282457924666274436442232.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Po_d 25May2007", "VRHFIN": "Po", "LEXCH": "8", "EATOM": "-2285.7805", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.000", "POMASS": "208.94", "ZVAL": "16.00", "RCORE": "2.400", "RWIGS": "-1.00", "ENMAX": "264.565", "ENMIN": {"value": 198.424, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "503.439", "DEXC": "0.000", "RMAX": "2.451", "RAUG": "1.300", "RDEP": "2.486", "RDEPT": "1.921", "L": "1", "LMAX": "6", "LMMAX": "18", "ALAT": "4.2682731401", "NKPTS": "62", "NKDIM": "62", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "62208", "IRMAX": "1", "IRDMAX": "24388", "NGX": "36", "NGY": "36", "NGZ": "48", "NGXF": "72", "NGYF": "72", "NGZF": "96", "SYSTEM": "As", "POSCAR": "Polonium", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 503.4, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "48.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.89E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.440155", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-1764.14500413", "EATOM": "6857.33265523", "EBANDS": "-628.83985419", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6622", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "11", "IZMIN": "-12", "NGX": "72", "NGY": "72", "NGZ": "96", "PSCENC": "221.35322644", "TEWEN": "-4965.73968370", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "124.56631753"}, "hash": "6282457924666274436442232131617563181909115097046456867024701673704772128490142228905385514367714707562968628028142313421006377177327079264328088380618411", "id": "MD_6282457924666274436442232"}
|
PO_5217831018130245689749105
|
5217831018130245689749105251732802862328586074635357580319041120066331469991026631431324296336162405642604454375957872330105443728349108249722583355649394
| 2025-04-16T18:54:19
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.683583
|
[
[
0,
0,
-0.055914
],
[
0,
0,
0.055914
]
] |
[] | null | null | null | null | null | null | 0.055914
| 0.055914
| null |
CO_1317931353107891859641756
|
13179313531078918596417569232563202911082889191674860259070995070695184902985733172558431995691697252366816127344475404296900056666321557525926139736581221
|
3003939947838326109496642709914728899813163800574365994551914675110714768088581111165270520807091609487278745778855580021149789222699602853317945416020259
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
6.692099943
]
] |
[
[
2.03185,
1.17309,
0
],
[
0,
0,
1.66025
]
] |
[
true,
true,
true
] |
Sb2
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Sb_1"
] | null |
data/MD/0095/MD_9638023142443700898150095.json
| null | null | null |
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PO_5253077525424712242961288
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| 2025-04-16T20:09:34
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DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1039785583605595494205070
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Po3
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Po
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A
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[
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[
1
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[
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[
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[
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data/MD/2703/MD_3214785169546744714472703.json
| null | null | null |
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PO_1089771147675743472866879
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| 2025-04-16T21:13:01
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DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
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DFT-PBE
| -45.759571
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CO_9144665256516896129806960
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[
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P8
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P
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A
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[
1
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data/MD/6668/MD_8352636944140444450066668.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE P 06Sep2000", "VRHFIN": "P", "LEXCH": "8", "EATOM": "-176.0430", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "30.97", "ZVAL": "5.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "255.040", "ENMIN": {"value": 191.28, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "342.924", "DEXC": "0.000", "RMAX": "1.935", "RAUG": "1.300", "RDEP": "1.931", "RDEPT": "1.794", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "3.2921838760", "NKPTS": "60", "NKDIM": "60", "NBANDS": "25", "NEDOS": "301", "NIONS": "8", "LDIM": "4", "LMDIM": "8", "NPLWV": "80640", "IRMAX": "1", "IRDMAX": "17470", "NGX": "28", "NGY": "80", "NGZ": "36", "NGXF": "56", "NGYF": "160", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Phosphorus", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 342.9, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "40.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.10E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.208763", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-113.79661535", "EATOM": "1408.33923914", "EBANDS": "21.98816686", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6949", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "19", "IYMIN": "-19", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "160", "NGZ": "72", "PSCENC": "45.16427064", "TEWEN": "-1498.73295116", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "29.83612766"}, "hash": "8352636944140444450066668526205622723569058101710025392792943168275612061397009763883174111063303435127843422999327633062811899248162692773976683128267668", "id": "MD_8352636944140444450066668"}
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PO_5268118582805509163401001
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| 2025-04-16T16:32:50
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DS_p74559sdjy1q_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_8543455401324945573826665
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data/MD/0629/MD_1195694500219291493150629.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE P 06Sep2000", "VRHFIN": "P", "LEXCH": "8", "EATOM": "-176.0430", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "30.97", "ZVAL": "5.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "255.040", "ENMIN": {"value": 191.28, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "342.924", "DEXC": "0.000", "RMAX": "1.935", "RAUG": "1.300", "RDEP": "1.931", "RDEPT": "1.794", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "3.2921838760", "NKPTS": "60", "NKDIM": "60", "NBANDS": "25", "NEDOS": "301", "NIONS": "8", "LDIM": "4", "LMDIM": "8", "NPLWV": "96768", "IRMAX": "1", "IRDMAX": "17320", "NGX": "28", "NGY": "96", "NGZ": "36", "NGXF": "56", "NGYF": "192", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Phosphorus", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 342.9, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "40.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.10E-07", "DEPER": "0.30", "TIME": "0.40", "A": "2.139539", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-257.73133997", "EATOM": "1408.33923914", "EBANDS": "-57.41175881", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7301", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "23", "IYMIN": "-23", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "192", "NGZ": "72", "PSCENC": "37.30961487", "TEWEN": "-1266.82569096", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.78367143"}, "hash": "11956945002192914931506296844230849283337852028588650708250676522914555619368071010518749840053245730029393333949571157387927935288911776272428846575966473", "id": "MD_1195694500219291493150629"}
|
PO_5309729048624018814152529
|
5309729048624018814152529984852345803579303835067357805141980512361312184436288104757518833876515045922820148148964141876443291641542926854282563146940453
| 2025-04-16T20:11:35
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.617243
|
[
[
0,
0,
-0.024774
],
[
0,
0,
0.024774
]
] |
[] | null | null | null | null | null | null | 0.024774
| 0.024774
| null |
CO_1114259981350714031482980
|
11142599813507140314829806056208879061802923915302928157270828215632363650213830002399362680350407313847472250514718730889502044893436231226628194561682413
|
6106644940170246748357626188292676439194691535478039935795473219695019842452790022908785799167805559657132215895092551893541740730113546893443711792453569
|
[
[
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0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
8.0305199316
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] |
[
[
2.03185,
1.17309,
0
],
[
0,
0,
1.66025
]
] |
[
true,
true,
true
] |
Sb2
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Sb_1"
] | null |
data/MD/7031/MD_9859446281874390878177031.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Sb 06Sep2000", "VRHFIN": "Sb", "LEXCH": "8", "EATOM": "-149.9515", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "121.75", "ZVAL": "5.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "172.069", "ENMIN": {"value": 129.052, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "380.513", "DEXC": "0.000", "RMAX": "2.346", "RAUG": "1.300", "RDEP": "2.360", "RDEPT": "2.192", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.0637006760", "NKPTS": "43", "NKDIM": "43", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "65536", "IRMAX": "1", "IRDMAX": "31864", "NGX": "32", "NGY": "32", "NGZ": "64", "NGXF": "64", "NGYF": "64", "NGZF": "128", "SYSTEM": "As", "POSCAR": "Antimony", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 380.5, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "10.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.28E-07", "DEPER": "0.30", "TIME": "0.40", "A": "1.816373", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-117.80997467", "EATOM": "299.90238068", "EBANDS": "-33.15678800", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.1828", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "16", "IZMIN": "-16", "NGX": "64", "NGY": "64", "NGZ": "128", "PSCENC": "-2.07580854", "TEWEN": "-170.49984124", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.24688234"}, "hash": "9859446281874390878177031064094294611248731373236084356550538846589394973252874541545133160250368002167191071674011057078434744620106806418239662329523525", "id": "MD_9859446281874390878177031"}
|
PO_5296109399724463511886664
|
5296109399724463511886664356017248686365524902405041010533822216819997990488628824989882182770964361217871863370390726123795675362845441563767287919533216
| 2025-04-16T19:57:36
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.270388
|
[
[
0.373838,
0,
0
],
[
-0.186919,
0.323753,
0
],
[
-0.186919,
-0.323753,
0
]
] |
[] | null | null | null | null | null | null | 0.373838
| 0.373838
| null |
CO_1072876672427122854272962
|
1072876672427122854272962486896705198325036363377042556446603535072984467406923945878704584435795875983578200283538107965539818295022019735998555596654906
|
2444603619184866376048926696066622299039579073927578889619845454028721364322064428530554880941126281150946040344580202297265058770835797625830183645471933
|
[
[
6.0362497626,
0,
0
],
[
-3.0181248813,
5.227545638,
0
],
[
0,
0,
5.9436030388
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] |
[
[
1.22893,
0,
1.9812
],
[
5.42178,
1.06429,
3.9624
],
[
2.40366,
4.16326,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/6896/MD_1697896668993389408566896.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Po_d 25May2007", "VRHFIN": "Po", "LEXCH": "8", "EATOM": "-2285.7805", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.000", "POMASS": "208.94", "ZVAL": "16.00", "RCORE": "2.400", "RWIGS": "-1.00", "ENMAX": "264.565", "ENMIN": {"value": 198.424, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "503.439", "DEXC": "0.000", "RMAX": "2.451", "RAUG": "1.300", "RDEP": "2.486", "RDEPT": "1.921", "L": "1", "LMAX": "6", "LMMAX": "18", "ALAT": "6.0362497626", "NKPTS": "34", "NKDIM": "34", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "110592", "IRMAX": "1", "IRDMAX": "21700", "NGX": "48", "NGY": "48", "NGZ": "48", "NGXF": "96", "NGYF": "96", "NGZF": "96", "SYSTEM": "As", "POSCAR": "Polonium", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 503.4, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "48.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.89E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.173931", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-2731.70424551", "EATOM": "6857.33265523", "EBANDS": "-900.70860683", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.5695", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "12", "IYMIN": "-12", "IZMAX": "11", "IZMIN": "-12", "NGX": "96", "NGY": "96", "NGZ": "96", "PSCENC": "110.67661322", "TEWEN": "-3615.08287875", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.09649301"}, "hash": "1697896668993389408566896844182178584083159305940912237132328347808896336024812813469274483698320265659846480032797036674725967655800662083521833920155932", "id": "MD_1697896668993389408566896"}
|
PO_1094070828988363940706248
|
10940708289883639407062486163350383555970554938832393786145894059451875760274090568915870876886622761366044641821386518659504502624714957481398031826723542
| 2025-04-16T21:43:25
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.131911
|
[
[
-0.532025,
0,
0
],
[
0.266012,
-0.460747,
0
],
[
0.266012,
0.460747,
0
]
] |
[] | null | null | null | null | null | null | 0.532025
| 0.532025
| null |
CO_8995219354479071493758909
|
899521935447907149375890945888334241602630028485258820628434083247868646237290077806409202439682732759820498450605751638337017710340583404086363861274536
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|
[
[
5.2661942039,
0,
0
],
[
-2.633097102,
4.5606579619,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
4.11122,
0,
1.87468
],
[
-2.05561,
3.56042,
3.74937
],
[
0.57749,
1.00024,
0
]
] |
[
true,
true,
true
] |
Te3
|
Te
|
A
|
[
"Te"
] |
[
1
] |
[
52,
52,
52
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Te_1"
] | null |
data/MD/6914/MD_6107198944517335539786914.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Te 08Apr2002", "VRHFIN": "Te", "LEXCH": "8", "EATOM": "-223.2721", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "127.60", "ZVAL": "6.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "174.982", "ENMIN": {"value": 131.236, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "368.792", "DEXC": "0.000", "RMAX": "2.345", "RAUG": "1.300", "RDEP": "2.397", "RDEPT": "2.174", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "5.2661942039", "NKPTS": "40", "NKDIM": "40", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "84672", "IRMAX": "1", "IRDMAX": "36655", "NGX": "42", "NGY": "42", "NGZ": "48", "NGXF": "84", "NGYF": "84", "NGZF": "96", "SYSTEM": "As", "POSCAR": "Tellurium", "NWRITE": "2", "PREC": "accura", "ISTART": "0", "ICHARG": "2", "ISPIN": "1", "LNONCOLLINEAR": "F", "LSORBIT": "F", "INIWAV": "1", "LASPH": "F", "METAGGA": "F", "ENCUT": {"value": 600.0, "units": "eV"}, "ENINI": "600.0", "ENAUG": {"value": 368.8, "units": "eV"}, "NELM": "200", "NELMIN": "2", "NELMDL": "-5", "EDIFF": "0.1E-05", "LREAL": "F", "NLSPLINE": "F", "LCOMPAT": "F", "GGA_COMPAT": "T", "LMAXPAW": "-100", "LMAXMIX": "2", "VOSKOWN": "1", "ROPT": "0.00000", "EDIFFG": "-.1E-03", "NSW": "300", "NBLOCK": "1", "KBLOCK": "300", "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": "18.0000", "NUPDOWN": "-1.0000", "EMIN": "10.00", "EMAX": "-10.00", "EFERMI": "0.00", "ISMEAR": "-5", "SIGMA": "0.20", "IALGO": "38", "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": "0.19E-07", "DEPER": "0.30", "TIME": "0.40", "A": "1.949879", "LWAVE": "F", "LDOWNSAMPLE": "F", "LCHARG": "F", "LVTOT": "F", "LVHAR": "F", "LELF": "F", "LORBIT": "0", "LMONO": "F", "LDIPOL": "F", "IDIPOL": "0", "EPSILON": "1.0000000", "GGA": "PE", "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"}}, "outcar": {"DENC": "-86.48265328", "EATOM": "669.81497512", "EBANDS": "-39.53965859", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8252", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "11", "IZMIN": "-11", "NGX": "84", "NGY": "84", "NGZ": "96", "PSCENC": "1.73054418", "TEWEN": "-585.52168294", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-84.50170941"}, "hash": "6107198944517335539786914075579954084880699387251591284048932707482812115262732225996935905750818168512904748902711731244011572576769942287838215769960847", "id": "MD_6107198944517335539786914"}
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Cite this dataset
Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. N O F columns non-bonded vdW potential JCP2023. ColabFit, 2024. https://doi.org/10.60732/5617dd04
Cite this dataset
Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. N O F columns non-bonded vdW potential JCP2023. ColabFit, 2024. https://doi.org/10.60732/5617dd04This dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_p74559sdjy1q_0
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Dataset Name
N O F columns non-bonded vdW potential JCP2023
Description
This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-bonded vdW potential.
Dataset authors
Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III
Publication
https://doi.org/10.1063/5.0174188
Original data link
https://doi.org/10.1063/5.0174188
License
CC-BY-4.0
Number of unique molecular configurations
262
Number of atoms
1494
Elements included
As, At, Bi, O, P, Po, S, Sb, Se, Te
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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