property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001441320354120432630255
|
1001441320354120432630255734517084676982664197281926814978677231656030959551641336614410217392596722820964944396746536831974158482206598187294708579875313
| 2025-04-16T17:32:46
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -23.651525
|
[
[
0.568607,
-0.281566,
0.426545
],
[
-0.040461,
0.633211,
0.426545
],
[
-0.528147,
-0.351646,
0.426545
],
[
-0.528147,
0.351646,
-0.426545
],
[
0.568607,
0.281566,
-0.426545
],
[
-0.040461,
-0.633211,
-0.426545
],
[
-1.591467,
0,
0
],
[
0.795734,
-1.378251,
0
],
[
0.795734,
1.378251,
0
]
] |
[] | null | null | null | null | null | null | 1.591467
| 1.040188
| null |
CO_1278602668250761845763808
|
12786026682507618457638082800268569475885732003520967504585340252945045232104746279586604133746448173476056187068680836534642520211810659810905040786889564
|
12045712719437055563652428286752443955523840349222320306654614303875114114863330391744115323343729083924379623517554748676912811038301266059235755325058154
|
[
[
5.057347833,
0,
0
],
[
-2.5286739165,
4.3797916992,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
3.35646,
1.29995,
2.67561
],
[
2.25332,
2.2568,
1.21472
],
[
1.97624,
0.82303,
4.13649
],
[
-0.55244,
3.55676,
1.70704
],
[
0.82779,
3.07984,
3.16793
],
[
-0.27535,
2.12299,
0.24616
],
[
4.21415,
0,
0.73044
],
[
-2.10708,
3.64956,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_0"
] | null |
data/MD/5264/MD_8753012419354477132755264.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "5.0573478330", "NKPTS": "65", "NKDIM": "65", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "57600", "IRMAX": "1", "IRDMAX": "18891", "NGX": "40", "NGY": "40", "NGZ": "36", "NGXF": "80", "NGYF": "80", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.474219", "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": "-82.97628455", "EATOM": "2491.39919675", "EBANDS": "296.70389167", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.5517", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "8", "IZMIN": "-9", "NGX": "80", "NGY": "80", "NGZ": "72", "PSCENC": "125.94850397", "TEWEN": "-3003.22537478", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "125.32577386"}, "hash": "8753012419354477132755264981945012643345898930036480877837033057363373870944760324391820908029304955339478316123133901151925748113028687702604663759494823", "id": "MD_8753012419354477132755264"}
|
PO_1009805750327167008126095
|
10098057503271670081260953096458175899181945017392324092690517472908590260949191866460810824631238460957416363155333130603007199338356653709300711836717038
| 2025-04-16T21:21:56
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.598264
|
[
[
0,
0,
-0.016691
],
[
0,
0,
0.016691
]
] |
[] | null | null | null | null | null | null | 0.016691
| 0.016691
| null |
CO_1079085007150715046008916
|
10790850071507150460089164306238203404642944288221393439756476729810310336540912349361978645877968648429875845219705147350723955367348862117671730941652619
|
5182995623596760176431634102896537790957833134786619370119209328898398134133825888359443187162623909684295808579882180387618022053581084175763686871072966
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
8.922799924
]
] |
[
[
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_2"
] | null |
data/MD/5886/MD_1061199498038418053435886.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": "73728", "IRMAX": "1", "IRDMAX": "32260", "NGX": "32", "NGY": "32", "NGZ": "72", "NGXF": "64", "NGYF": "64", "NGZF": "144", "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": "1.784756", "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": "-153.65141359", "EATOM": "299.90238068", "EBANDS": "-39.13616437", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.3377", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "17", "IZMIN": "-18", "NGX": "64", "NGY": "64", "NGZ": "144", "PSCENC": "-1.86822768", "TEWEN": "-128.88515342", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.24655235"}, "hash": "1061199498038418053435886919884604776931456002846723802620422092166858252915528924121646505816704645311066252318887207835688322969836852320633436294910459", "id": "MD_1061199498038418053435886"}
|
PO_4462083120853890575991333
|
4462083120853890575991333599178218469228431663892209110968955826897810393295938940839774046434589158652681641500831987933446161205601248507591215367298111
| 2025-04-17T18:37:27
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -13.974113
|
[
[
0,
-0.060127,
-0.012536
],
[
0,
0.060127,
0.012536
],
[
0,
0.060127,
-0.012536
],
[
0,
-0.060127,
0.012536
],
[
0,
-0.060127,
-0.012536
],
[
0,
0.060127,
0.012536
],
[
0,
0.060127,
-0.012536
],
[
0,
-0.060127,
0.012536
]
] |
[] | null | null | null | null | null | null | 0.06142
| 0.06142
| null |
CO_9741827313248771484879044
|
9741827313248771484879044205281457860020577463773044436893860412852111289441798062113056220713104287099383981294937671414376671467950234519817831697543193
|
12298548893196220966174768880957058638417356217091191737539034031644637821770176477643173619431359433709469351045196214871416486218918275579488604148513247
|
[
[
0,
-4.6103720665,
0
],
[
-6.4068043948,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
3.2034,
3.17367,
1.2442
],
[
3.2034,
1.4367,
8.73117
],
[
3.2034,
3.74188,
6.23189
],
[
3.2034,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_0"
] | null |
data/MD/6207/MD_4189737433404965562766207.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "24", "NKDIM": "24", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "172800", "IRMAX": "1", "IRDMAX": "38430", "NGX": "54", "NGY": "40", "NGZ": "80", "NGXF": "108", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.068735", "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": "-146.90467827", "EATOM": "2460.84217483", "EBANDS": "-32.44864479", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.4250", "IVDW": "12", "IXMAX": "12", "IXMIN": "-13", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "108", "NGY": "80", "NGZ": "160", "PSCENC": "43.62432397", "TEWEN": "-2428.89851788", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-521.42576143"}, "hash": "4189737433404965562766207547709622307858874868582324421881517634281124356172855718285617011715881071803267033105767069185206228990126758656694441589260779", "id": "MD_4189737433404965562766207"}
|
PO_4453075607593410935395556
|
445307560759341093539555613590796957195695433628080165642947323564336752312412902272918148910896409157756680199697980820392063999851077986125841205587417
| 2025-04-16T20:21:55
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.170806
|
[
[
0.308713,
0,
0
],
[
-0.154357,
0.267354,
0
],
[
-0.154357,
-0.267354,
0
]
] |
[] | null | null | null | null | null | null | 0.308714
| 0.308714
| null |
CO_6961355740183100001313898
|
6961355740183100001313898850042538320411732348517679804913372895073611663150811763546652423849070135198716342812174449375640969187361069922772528571085705
|
11863889236016383131398590567392551617103329157815811867320621832338565782940776477685620091945766877182075161617748971790383211877014735198681036865459140
|
[
[
6.2112497631,
0,
0
],
[
-3.1056248816,
5.3791000841,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
5.59678,
1.06429,
3.9624
],
[
2.49116,
4.31482,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/2606/MD_6611982806848588393182606.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": "6.2112497631", "NKPTS": "34", "NKDIM": "34", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "120000", "IRMAX": "1", "IRDMAX": "22233", "NGX": "50", "NGY": "50", "NGZ": "48", "NGXF": "100", "NGYF": "100", "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": "2.153319", "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": "-2830.16006375", "EATOM": "6857.33265523", "EBANDS": "-915.54359928", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6643", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "12", "IYMIN": "-12", "IZMAX": "11", "IZMIN": "-12", "NGX": "100", "NGY": "100", "NGZ": "96", "PSCENC": "104.52791249", "TEWEN": "-3495.52341275", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.06773383"}, "hash": "6611982806848588393182606443518906514099389930504262662822983654451356667412817093946439692814783579045683930187332098722216740525547753710351497423333776", "id": "MD_6611982806848588393182606"}
|
PO_1014064789529367206960095
|
10140647895293672069600956287190275199534433832803140491840235285225904417952281507942828426763496751000522219380730581791936492311590990990462605485729035
| 2025-04-16T16:51:12
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.761363
|
[
[
0.028476,
-0.003807,
-0.000023
],
[
-0.010941,
0.026565,
-0.000023
],
[
-0.017535,
-0.022758,
-0.000023
],
[
-0.017535,
0.022758,
0.000023
],
[
0.028476,
0.003807,
0.000023
],
[
-0.010941,
-0.026565,
0.000023
],
[
-0.040293,
0,
0
],
[
0.020147,
-0.034895,
0
],
[
0.020147,
0.034895,
0
]
] |
[] | null | null | null | null | null | null | 0.040293
| 0.032584
| null |
CO_7936529701363582502980194
|
7936529701363582502980194613891946178835571328675109545165153947020992159747378531726826303287556054228838295876459841003996319651772675661994331073014974
|
12174915013892289186512870735169964422834710208188426845033278170385188116247361362135274056394231142625574833542570819780037705647207462175143108044857781
|
[
[
10.3918619332,
0,
0
],
[
-5.1959309666,
8.9996164268,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
6.02372,
2.8399,
2.67561
],
[
4.92058,
3.79674,
1.21472
],
[
4.64349,
2.36298,
4.13649
],
[
-0.55244,
6.63664,
1.70704
],
[
0.82779,
6.15972,
3.16793
],
[
-0.27535,
5.20287,
0.24616
],
[
9.54867,
0,
0.73044
],
[
-4.77433,
8.26939,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/3508/MD_8982234744480224940713508.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "10.3918619332", "NKPTS": "23", "NKDIM": "23", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "254016", "IRMAX": "1", "IRDMAX": "19722", "NGX": "84", "NGY": "84", "NGZ": "36", "NGXF": "168", "NGYF": "168", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.946172", "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": "-1052.38975951", "EATOM": "2491.39919675", "EBANDS": "-410.12343913", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0057", "IVDW": "12", "IXMAX": "20", "IXMIN": "-21", "IYMAX": "20", "IYMIN": "-21", "IZMAX": "8", "IZMIN": "-9", "NGX": "168", "NGY": "168", "NGZ": "72", "PSCENC": "29.82990883", "TEWEN": "-1234.27879929", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "110.78584691"}, "hash": "8982234744480224940713508359032990756298329342744871542369988388040386641707943175729153119517756413323034024722424267799632499172205766511789537390858181", "id": "MD_8982234744480224940713508"}
|
PO_4611387169863939457878555
|
4611387169863939457878555879236327406572316396144761456031277205021281459628254157301335043198999594515893905091955820864430878989146621424906504105659808
| 2025-04-16T21:27:46
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.841828
|
[
[
-0.386077,
-0.386077,
0
],
[
-0.386077,
0.386077,
0
],
[
0.386077,
0.386077,
0
],
[
0.386077,
-0.386077,
0
],
[
-0.386077,
-0.386077,
0
],
[
-0.386077,
0.386077,
0
],
[
0.386077,
0.386077,
0
],
[
0.386077,
-0.386077,
0
],
[
-0.386077,
-0.386077,
0
],
[
-0.386077,
0.386077,
0
],
[
0.386077,
0.386077,
0
],
[
0.386077,
-0.386077,
0
],
[
-0.386077,
-0.386077,
0
],
[
-0.386077,
0.386077,
0
],
[
0.386077,
0.386077,
0
],
[
0.386077,
-0.386077,
0
]
] |
[] | null | null | null | null | null | null | 0.545995
| 0.545995
| null |
CO_7075617012431845564330703
|
7075617012431845564330703384687555954108981192240208413725821509159278938602488542141331437760534808373109669489031478480110319102687860321782125779662209
|
4032717753710098759236296746906687127343272591255147267655802199302157001479893479786854387324379601807527935514063073544414215790601654462347688189275584
|
[
[
12.1908278081,
0,
0
],
[
0,
12.1908278081,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
11.55045,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
11.55045,
0.31669
],
[
1.0906,
5.45503,
0.31669
],
[
1.0906,
6.73579,
0.95008
],
[
2.37136,
6.73579,
1.58347
],
[
2.37136,
5.45503,
2.21686
],
[
7.18602,
5.45503,
0.95008
],
[
7.18602,
6.73579,
0.31669
],
[
8.46677,
6.73579,
2.21686
],
[
8.46677,
5.45503,
1.58347
],
[
7.18602,
11.55045,
1.58347
],
[
7.18602,
0.64038,
2.21686
],
[
8.46677,
0.64038,
0.31669
],
[
8.46677,
11.55045,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_2"
] | null |
data/MD/2758/MD_7557226467981721678162758.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": "12.1908278081", "NKPTS": "21", "NKDIM": "21", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "192080", "IRMAX": "1", "IRDMAX": "6817", "NGX": "98", "NGY": "98", "NGZ": "20", "NGXF": "196", "NGYF": "196", "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": "2.172553", "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": "-6591.38467526", "EATOM": "6917.79168616", "EBANDS": "-1272.72320726", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6540", "IVDW": "12", "IXMAX": "24", "IXMIN": "-24", "IYMAX": "24", "IYMIN": "-24", "IZMAX": "5", "IZMIN": "-5", "NGX": "196", "NGY": "196", "NGZ": "40", "PSCENC": "94.47482939", "TEWEN": "365.60014103", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.66354673"}, "hash": "7557226467981721678162758370277482005546464842961349721419530277715138183567531332730684654297797981014749696038590995590821666363377929314702923743023891", "id": "MD_7557226467981721678162758"}
|
PO_1058458495535125330180779
|
10584584955351253301807795465866731597268392708018609902241984694939074039899899352472943855587186905367041438560749622220895017974053472634933199225382494
| 2025-04-16T21:12:08
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.868498
|
[
[
-0.30993,
-0.30993,
0
],
[
-0.30993,
0.30993,
0
],
[
0.30993,
0.30993,
0
],
[
0.30993,
-0.30993,
0
],
[
-0.30993,
-0.30993,
0
],
[
-0.30993,
0.30993,
0
],
[
0.30993,
0.30993,
0
],
[
0.30993,
-0.30993,
0
],
[
-0.30993,
-0.30993,
0
],
[
-0.30993,
0.30993,
0
],
[
0.30993,
0.30993,
0
],
[
0.30993,
-0.30993,
0
],
[
-0.30993,
-0.30993,
0
],
[
-0.30993,
0.30993,
0
],
[
0.30993,
0.30993,
0
],
[
0.30993,
-0.30993,
0
]
] |
[] | null | null | null | null | null | null | 0.438307
| 0.438307
| null |
CO_8905594053715603645083568
|
8905594053715603645083568091226055921175812513642573471239796276073262338594497232105068866527240300212736249332417457679050117297570006913827933059546691
|
6742368691299986848533522199748019028224405901955378532717726259699285848040988475978777091879196678475111006850473219984745360377113119994722595911368480
|
[
[
7.7101564873,
0,
0
],
[
0,
7.7101564873,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
7.06978,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
7.06978,
0.31669
],
[
1.0906,
3.2147,
0.31669
],
[
1.0906,
4.49546,
0.95008
],
[
2.37136,
4.49546,
1.58347
],
[
2.37136,
3.2147,
2.21686
],
[
4.94568,
3.2147,
0.95008
],
[
4.94568,
4.49546,
0.31669
],
[
6.22644,
4.49546,
2.21686
],
[
6.22644,
3.2147,
1.58347
],
[
4.94568,
7.06978,
1.58347
],
[
4.94568,
0.64038,
2.21686
],
[
6.22644,
0.64038,
0.31669
],
[
6.22644,
7.06978,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_0"
] | null |
data/MD/4630/MD_6688182902759711169844630.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": "7.7101564873", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "81920", "IRMAX": "1", "IRDMAX": "7255", "NGX": "64", "NGY": "64", "NGZ": "20", "NGXF": "128", "NGYF": "128", "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": "2.531010", "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": "-2494.28426593", "EATOM": "6917.79168616", "EBANDS": "-816.32189942", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6645", "IVDW": "12", "IXMAX": "15", "IXMIN": "-15", "IYMAX": "15", "IYMIN": "-15", "IZMAX": "5", "IZMIN": "-5", "NGX": "128", "NGY": "128", "NGZ": "40", "PSCENC": "236.18707348", "TEWEN": "-4329.99563143", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "448.60286173"}, "hash": "6688182902759711169844630288406641388851853344494655106518155198154334044059750968107915456214838385380428289253417029377843966569027568815998887041044264", "id": "MD_6688182902759711169844630"}
|
PO_4666560635443662979046068
|
4666560635443662979046068398110972939669319157394018016815859660581958668303232691838858788320005031681762621511372965450289578539221672153445401172829936
| 2025-04-16T18:41:33
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -48.055511
|
[
[
1.751513,
1.751513,
0
],
[
1.751513,
-1.751513,
0
],
[
-1.751513,
-1.751513,
0
],
[
-1.751513,
1.751513,
0
],
[
1.751513,
1.751513,
0
],
[
1.751513,
-1.751513,
0
],
[
-1.751513,
-1.751513,
0
],
[
-1.751513,
1.751513,
0
],
[
1.751513,
1.751513,
0
],
[
1.751513,
-1.751513,
0
],
[
-1.751513,
-1.751513,
0
],
[
-1.751513,
1.751513,
0
],
[
1.751513,
1.751513,
0
],
[
1.751513,
-1.751513,
0
],
[
-1.751513,
-1.751513,
0
],
[
-1.751513,
1.751513,
0
]
] |
[] | null | null | null | null | null | null | 2.477013
| 2.477013
| null |
CO_4685819956156280298945764
|
4685819956156280298945764316833365737855372018854872203794405764201664187498267746525743107298719511774495824702392845965794285374829115948528711659111795
|
9349373694278298316287870610884637657080529893125450034535717604402629420880244715454430213793361721679503857123000083190545004573345239437709719139058680
|
[
[
5.7826173655,
0,
0
],
[
0,
5.7826173655,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
5.14224,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
5.14224,
0.31669
],
[
1.0906,
2.25093,
0.31669
],
[
1.0906,
3.53169,
0.95008
],
[
2.37136,
3.53169,
1.58347
],
[
2.37136,
2.25093,
2.21686
],
[
3.98191,
2.25093,
0.95008
],
[
3.98191,
3.53169,
0.31669
],
[
5.26267,
3.53169,
2.21686
],
[
5.26267,
2.25093,
1.58347
],
[
3.98191,
5.14224,
1.58347
],
[
3.98191,
0.64038,
2.21686
],
[
5.26267,
0.64038,
0.31669
],
[
5.26267,
5.14224,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_0"
] | null |
data/MD/0027/MD_1036389289116105274580027.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": "5.7826173655", "NKPTS": "70", "NKDIM": "70", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "46080", "IRMAX": "1", "IRDMAX": "7255", "NGX": "48", "NGY": "48", "NGZ": "20", "NGXF": "96", "NGYF": "96", "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": "2.785737", "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": "-1053.79960733", "EATOM": "6917.79168616", "EBANDS": "-214.99997980", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6675", "IVDW": "12", "IXMAX": "11", "IXMIN": "-12", "IYMAX": "11", "IYMIN": "-12", "IZMAX": "5", "IZMIN": "-5", "NGX": "96", "NGY": "96", "NGZ": "40", "PSCENC": "419.88813063", "TEWEN": "-6547.97641284", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "460.21407253"}, "hash": "10363892891161052745800278428949573743737424323671840394690266983615715175660510299937349121362378345097797042024908911287622691853869958466515951370129907", "id": "MD_1036389289116105274580027"}
|
PO_1020860962330070062197083
|
10208609623300700621970839306319347317580906879130725965450110795721605568402216333978402046330770028316944879648412224608723799423802196884392706264826341
| 2025-04-16T18:07:53
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.853855
|
[
[
0,
0,
-0.04526
],
[
0,
0,
0.04526
]
] |
[] | null | null | null | null | null | null | 0.04526
| 0.04526
| null |
CO_7474683939219898601941551
|
7474683939219898601941551163503514424023796964829842229062158974506137343733734805963159458244211635326434326337557403315689980987770073781512926958057397
|
8172773480929331780633400535288452783210938646152109130203295227135527873623704744910724707982591308605300795596464987370884265445717911751372922455949572
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
6.0206579656
]
] |
[
[
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/2648/MD_8358572609323931601282648.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": "43200", "IRMAX": "1", "IRDMAX": "27035", "NGX": "30", "NGY": "30", "NGZ": "48", "NGXF": "60", "NGYF": "60", "NGZF": "96", "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": "1.989025", "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": "-90.78930911", "EATOM": "340.37256139", "EBANDS": "-42.67572868", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9527", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "12", "IZMIN": "-12", "NGX": "60", "NGY": "60", "NGZ": "96", "PSCENC": "14.24667629", "TEWEN": "-249.76227450", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-23.42659063"}, "hash": "8358572609323931601282648001993180777121731909392696922117378360990890632795991932697563454156123644714070222147085388367702743806553460308218216298359105", "id": "MD_8358572609323931601282648"}
|
PO_1063298239861138494437823
|
10632982398611384944378231950959679418529196817710373451418516219885656893262261423923633912396379200455410328961849393729964890208751345428763152883893751
| 2025-04-16T17:21:01
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -44.880401
|
[
[
0,
0.451706,
-0.223122
],
[
0,
0.451706,
0.223122
],
[
0,
-0.451706,
0.223122
],
[
0,
-0.451706,
-0.223122
],
[
0,
-0.451706,
-0.223122
],
[
0,
-0.451706,
0.223122
],
[
0,
0.451706,
0.223122
],
[
0,
0.451706,
-0.223122
]
] |
[] | null | null | null | null | null | null | 0.503807
| 0.503807
| null |
CO_1266350956236274220842109
|
12663509562362742208421090601259501802641721451833443129637177062853537199863738155075756782528561347076552375761867927387601336097870529268597630766179115
|
11067314516634693267262190059690772946130283812117390293689429012662051601364961465310134670042257007631437978640390816079650046799177682079790478010063505
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-8.701280427,
0
]
] |
[
[
0,
3.29132,
2.58657
],
[
1.64609,
3.29132,
4.06972
],
[
0,
5.40996,
1.85096
],
[
1.64609,
5.40996,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
7.64196,
4.06972
],
[
1.64609,
7.64196,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_0"
] | null |
data/MD/4986/MD_8462727697003362426724986.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": "90", "NKDIM": "90", "NBANDS": "25", "NEDOS": "301", "NIONS": "8", "LDIM": "4", "LMDIM": "8", "NPLWV": "70560", "IRMAX": "1", "IRDMAX": "17089", "NGX": "28", "NGY": "70", "NGZ": "36", "NGXF": "56", "NGYF": "140", "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": "2.250090", "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": "-78.33068192", "EATOM": "1408.33923914", "EBANDS": "71.12292352", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6259", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "17", "IYMIN": "-17", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "140", "NGZ": "72", "PSCENC": "50.47771424", "TEWEN": "-1588.88872017", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "31.28821243"}, "hash": "846272769700336242672498635952935988630789666596109105201028238089031468562053689373326591651923614245973629238776353817579743879560991404881876670530469", "id": "MD_8462727697003362426724986"}
|
PO_1066092722518542026809608
|
1066092722518542026809608837781218233813877033507196291584634867208536149688996896805008622506477703312808937033538528746581942817695455900039644644856383
| 2025-04-16T16:45:25
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -3.060645
|
[
[
0,
0.900258,
0.76583
],
[
0,
-0.900258,
-0.76583
],
[
0,
-0.900258,
0.76583
],
[
0,
0.900258,
-0.76583
],
[
0,
0.900258,
0.76583
],
[
0,
-0.900258,
-0.76583
],
[
0,
-0.900258,
0.76583
],
[
0,
0.900258,
-0.76583
]
] |
[] | null | null | null | null | null | null | 1.181931
| 1.181931
| null |
CO_7113244219923252188289712
|
7113244219923252188289712250375935823955199760463755471573576114546309258987258648224316275965306916585005260765856934245917053046018147349798655681384622
|
566065993390374063044480839692656091542175712887641719833629001388227378079560375275776827972736271282106296405440620133149537925761962902944770287382971
|
[
[
4.1455793143,
0,
0
],
[
0,
4.6103720665,
0
],
[
0,
0,
9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
2.07279,
3.17367,
1.2442
],
[
2.07279,
1.4367,
8.73117
],
[
2.07279,
3.74188,
6.23189
],
[
2.07279,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_0"
] | null |
data/MD/6549/MD_7521311988053196806936549.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.1455793143", "NKPTS": "40", "NKDIM": "40", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "115200", "IRMAX": "1", "IRDMAX": "39588", "NGX": "36", "NGY": "40", "NGZ": "80", "NGXF": "72", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.224407", "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": "-55.32779426", "EATOM": "2460.84217483", "EBANDS": "255.61503165", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6323", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "72", "NGY": "80", "NGZ": "160", "PSCENC": "67.41940977", "TEWEN": "-2826.68385709", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-512.39322315"}, "hash": "7521311988053196806936549445291132513236729302394072729051024768905183842312001304545796446684701840210743722877364556927623200707467652518063313817477273", "id": "MD_7521311988053196806936549"}
|
PO_1023327646690023067542526
|
10233276466900230675425260128417193345780800697286015236748062615467908378839332227682317909152260948737396466709106948769719113286954943202975162310259020
| 2025-04-16T18:22:11
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.977021
|
[
[
-0.393952,
-0.393952,
0
],
[
-0.393952,
0.393952,
0
],
[
0.393952,
0.393952,
0
],
[
0.393952,
-0.393952,
0
],
[
-0.393952,
-0.393952,
0
],
[
-0.393952,
0.393952,
0
],
[
0.393952,
0.393952,
0
],
[
0.393952,
-0.393952,
0
],
[
-0.393952,
-0.393952,
0
],
[
-0.393952,
0.393952,
0
],
[
0.393952,
0.393952,
0
],
[
0.393952,
-0.393952,
0
],
[
-0.393952,
-0.393952,
0
],
[
-0.393952,
0.393952,
0
],
[
0.393952,
0.393952,
0
],
[
0.393952,
-0.393952,
0
]
] |
[] | null | null | null | null | null | null | 0.557132
| 0.557132
| null |
CO_9317472146052653755796683
|
9317472146052653755796683520892273614767824117523921279246806416755470097568456779091859575407770142435563369550321925701990030893835046591102394038109471
|
13327623530120276456182718803062591175993229702795110041832753271466849418510688664999338988186243822946944098874057567903217996388629652297332471102419354
|
[
[
10.3801158433,
0,
0
],
[
0,
10.3801158433,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
9.73974,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
9.73974,
0.31669
],
[
1.0906,
4.54968,
0.31669
],
[
1.0906,
5.83044,
0.95008
],
[
2.37136,
5.83044,
1.58347
],
[
2.37136,
4.54968,
2.21686
],
[
6.28066,
4.54968,
0.95008
],
[
6.28066,
5.83044,
0.31669
],
[
7.56142,
5.83044,
2.21686
],
[
7.56142,
4.54968,
1.58347
],
[
6.28066,
9.73974,
1.58347
],
[
6.28066,
0.64038,
2.21686
],
[
7.56142,
0.64038,
0.31669
],
[
7.56142,
9.73974,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/7362/MD_1186236095119883460207362.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": "10.3801158433", "NKPTS": "21", "NKDIM": "21", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "141120", "IRMAX": "1", "IRDMAX": "6906", "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": "2.292173", "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": "-4971.48840387", "EATOM": "6917.79168616", "EBANDS": "-1158.32879778", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6320", "IVDW": "12", "IXMAX": "20", "IXMIN": "-21", "IYMAX": "20", "IYMIN": "-21", "IZMAX": "5", "IZMIN": "-5", "NGX": "168", "NGY": "168", "NGZ": "40", "PSCENC": "130.31010951", "TEWEN": "-1404.55254012", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.66023525"}, "hash": "1186236095119883460207362177484755502283500404315671209223285051270615590298411734533912341560941177787350264725479318419857420812999595471310692332649778", "id": "MD_1186236095119883460207362"}
|
PO_1022264425884774945183918
|
10222644258847749451839189950012247342408983693159118249660373924613418439817243305768560829486772855287614644043682096002835319791218665027329343227028722
| 2025-04-16T18:31:03
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| 11.598005
|
[
[
0,
0.259923,
0.398459
],
[
0,
-0.259923,
-0.398459
],
[
0,
-0.259923,
0.398459
],
[
0,
0.259923,
-0.398459
],
[
0,
0.259923,
0.398459
],
[
0,
-0.259923,
-0.398459
],
[
0,
-0.259923,
0.398459
],
[
0,
0.259923,
-0.398459
]
] |
[] | null | null | null | null | null | null | 0.475741
| 0.475741
| null |
CO_7957873075607971159138422
|
7957873075607971159138422075887610079315714904830871071374796195947323615011370461498136419951406632430945072054930909814963775795131863912379282764972300
|
13196738147524928137910895540877068511266515907870472562760567623925592182395624812193805597518814772262571297302495473053816294933097038460466857640896779
|
[
[
3.3918376208,
0,
0
],
[
0,
4.6103720665,
0
],
[
0,
0,
9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
1.69592,
3.17367,
1.2442
],
[
1.69592,
1.4367,
8.73117
],
[
1.69592,
3.74188,
6.23189
],
[
1.69592,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_0"
] | null |
data/MD/0874/MD_2343690017417129866650874.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "3.3918376208", "NKPTS": "48", "NKDIM": "48", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "89600", "IRMAX": "1", "IRDMAX": "37643", "NGX": "28", "NGY": "40", "NGZ": "80", "NGXF": "56", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.300061", "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": "-31.05863695", "EATOM": "2460.84217483", "EBANDS": "426.92681082", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6980", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "56", "NGY": "80", "NGZ": "160", "PSCENC": "82.40150082", "TEWEN": "-3025.07298483", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-506.29307055"}, "hash": "2343690017417129866650874762429947425739715235371299398023028745800137706859979759698545762422469225571597078044772028872621034851188680383932821322572719", "id": "MD_2343690017417129866650874"}
|
PO_4788503621310995393638153
|
4788503621310995393638153464881248212911055129097728678423749667093638942572455845470887491850542120080187627883347470900353483129000314803385483422233992
| 2025-04-16T20:07:31
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.998616
|
[
[
-0.394758,
-0.394758,
0
],
[
-0.394758,
0.394758,
0
],
[
0.394758,
0.394758,
0
],
[
0.394758,
-0.394758,
0
],
[
-0.394758,
-0.394758,
0
],
[
-0.394758,
0.394758,
0
],
[
0.394758,
0.394758,
0
],
[
0.394758,
-0.394758,
0
],
[
-0.394758,
-0.394758,
0
],
[
-0.394758,
0.394758,
0
],
[
0.394758,
0.394758,
0
],
[
0.394758,
-0.394758,
0
],
[
-0.394758,
-0.394758,
0
],
[
-0.394758,
0.394758,
0
],
[
0.394758,
0.394758,
0
],
[
0.394758,
-0.394758,
0
]
] |
[] | null | null | null | null | null | null | 0.558272
| 0.558272
| null |
CO_5527750393581764803701673
|
5527750393581764803701673978368001632294523460106547171741665459146123242821392308764524584545621770257326619040138762372387647354973550213087611614961460
|
12810854183832921378335684813349792999871424987236856645413458053559151827217217133692224646869013860818977550662311847556174662696360823965994554678869741
|
[
[
10.1995783174,
0,
0
],
[
0,
10.1995783174,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
9.5592,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
9.5592,
0.31669
],
[
1.0906,
4.45941,
0.31669
],
[
1.0906,
5.74017,
0.95008
],
[
2.37136,
5.74017,
1.58347
],
[
2.37136,
4.45941,
2.21686
],
[
6.19039,
4.45941,
0.95008
],
[
6.19039,
5.74017,
0.31669
],
[
7.47115,
5.74017,
2.21686
],
[
7.47115,
4.45941,
1.58347
],
[
6.19039,
9.5592,
1.58347
],
[
6.19039,
0.64038,
2.21686
],
[
7.47115,
0.64038,
0.31669
],
[
7.47115,
9.5592,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/9598/MD_5836118917298304901349598.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": "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
|
[
[
4.5536939598,
0,
0
],
[
-2.2768469799,
3.9436146503,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
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
],
[
-2.9265889215,
5.0690007049,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
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"}
|
PO_1028069796443595531394467
|
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
|
5974630298208026673702205873010219137414594543128819943414907834828937845371000966523007543494709043891962806995420766195202363244832375223141720293202547
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
8.5334805566
]
] |
[
[
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
|
[
[
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
|
12693112572789381119361440468414511685810067728021674559478910342930377165367991887277140058288164556553140853551928714694534394195935344616838603481636210
|
[
[
6.0808772825,
0,
0
],
[
-3.0404386412,
5.2661942039,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
4.9259,
0,
1.87468
],
[
-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 |
{"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": "6.0808772825", "NKPTS": "34", "NKDIM": "34", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "120000", "IRMAX": "1", "IRDMAX": "38949", "NGX": "50", "NGY": "50", "NGZ": "48", "NGXF": "100", "NGYF": "100", "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": "1.858594", "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": "-140.55445817", "EATOM": "669.81497512", "EBANDS": "-73.51947023", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8948", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "12", "IYMIN": "-12", "IZMAX": "11", "IZMIN": "-11", "NGX": "100", "NGY": "100", "NGZ": "96", "PSCENC": "1.29790813", "TEWEN": "-496.62491753", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-84.76544695"}, "hash": "10630821740281307117576461281448777597907399461849974427040806023233175759805528583929648752027834279028018109873924155744657982470078425977675802704373798", "id": "MD_1063082174028130711757646"}
|
PO_1030386831249746303774028
|
10303868312497463037740283710871120979434221825979523827500338159480341120905578556913079590947329544120766625605474588953706655719220624311982571149698617
| 2025-04-16T21:37:22
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -44.890842
|
[
[
0,
0.001149,
-0.003271
],
[
0,
0.001149,
0.003271
],
[
0,
-0.001149,
0.003271
],
[
0,
-0.001149,
-0.003271
],
[
0,
-0.001149,
-0.003271
],
[
0,
-0.001149,
0.003271
],
[
0,
0.001149,
0.003271
],
[
0,
0.001149,
-0.003271
]
] |
[] | null | null | null | null | null | null | 0.003467
| 0.003467
| null |
CO_1310792324774775436070142
|
13107923247747754360701423346067152481372861082918442875864836114033183258930447112008121598734964769810441052370516560884857724610964301761919291405472758
|
12465974674383782006909339313734962466793262717811261414599088579395747668591834056230935879626138118253426854484855550515793861285322419757969408661245364
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-20.4736010047,
0
]
] |
[
[
0,
9.17749,
2.58657
],
[
1.64609,
9.17749,
4.06972
],
[
0,
11.29612,
1.85096
],
[
1.64609,
11.29612,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
19.41429,
4.06972
],
[
1.64609,
19.41429,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_2"
] | null |
data/MD/1029/MD_5708661978739641590051029.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": "169344", "IRMAX": "1", "IRDMAX": "17427", "NGX": "28", "NGY": "168", "NGZ": "36", "NGXF": "56", "NGYF": "336", "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": "1.951034", "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": "-1474.22261922", "EATOM": "1408.33923914", "EBANDS": "-221.77353547", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9713", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "40", "IYMIN": "-41", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "336", "NGZ": "72", "PSCENC": "21.45302855", "TEWEN": "130.10000699", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.66004474"}, "hash": "5708661978739641590051029261372853293393448257449780726790313967587804105934463609773058639795901293252735565955746146660604970499559926575859912686324593", "id": "MD_5708661978739641590051029"}
|
PO_1081155973183327257307473
|
10811559731833272573074735385462400402244271201612218984646361381408102779538399264217550465235585019395341797558428556986359999237510611602297443410728913
| 2025-04-16T22:04:30
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.053849
|
[
[
0,
0,
-0.022889
],
[
0,
0,
0.022889
]
] |
[] | null | null | null | null | null | null | 0.022889
| 0.022889
| null |
CO_1191481073575053636434424
|
11914810735750536364344242697587941865787757006239690018765926917159064717594120497192027621314941861683190112331155743364124579854583920834168325259783836
|
9988004792814481330613625035365937972364303587994797329460003411835691404219229072125743049448569082293660248317584247746075319120873263980296464559365286
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
8.084350001
]
] |
[
[
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/3188/MD_7295133932858162361233188.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": "31508", "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": "2.142170", "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": "-2084.71299477", "EATOM": "3918.40598987", "EBANDS": "-453.32893329", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0363", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "16", "IZMIN": "-16", "NGX": "72", "NGY": "72", "NGZ": "140", "PSCENC": "53.54008319", "TEWEN": "-1595.75273246", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.02790120"}, "hash": "7295133932858162361233188085253796924162062035054129576561711662467666471653393610650681138766826497018023532726209990800547693385781866109341394096808529", "id": "MD_7295133932858162361233188"}
|
PO_5159974802571352850920665
|
5159974802571352850920665876714352086435168747064990540008006033302611358495790503713978855806851708030252288947708350894765775481492062167584057496255240
| 2025-04-16T16:06:34
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -67.103295
|
[
[
-0.396667,
-0.396667,
0
],
[
-0.396667,
0.396667,
0
],
[
0.396667,
0.396667,
0
],
[
0.396667,
-0.396667,
0
],
[
-0.396667,
-0.396667,
0
],
[
-0.396667,
0.396667,
0
],
[
0.396667,
0.396667,
0
],
[
0.396667,
-0.396667,
0
],
[
-0.396667,
-0.396667,
0
],
[
-0.396667,
0.396667,
0
],
[
0.396667,
0.396667,
0
],
[
0.396667,
-0.396667,
0
],
[
-0.396667,
-0.396667,
0
],
[
-0.396667,
0.396667,
0
],
[
0.396667,
0.396667,
0
],
[
0.396667,
-0.396667,
0
]
] |
[] | null | null | null | null | null | null | 0.560972
| 0.560972
| null |
CO_1059158215977532516709894
|
10591582159775325167098942370787183293156757448403974527959136444237825730816059624468262884608016530931861222245884196842956115347125262018635267113634592
|
7473576533282269188973292134100618453575694885478610250142000055866007368153220731461912225279333702120243050407127614389459422892454408982558007810086381
|
[
[
9.4429746155,
0,
0
],
[
0,
9.4429746155,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
8.8026,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
8.8026,
0.31669
],
[
1.0906,
4.08111,
0.31669
],
[
1.0906,
5.36187,
0.95008
],
[
2.37136,
5.36187,
1.58347
],
[
2.37136,
4.08111,
2.21686
],
[
5.81209,
4.08111,
0.95008
],
[
5.81209,
5.36187,
0.31669
],
[
7.09285,
5.36187,
2.21686
],
[
7.09285,
4.08111,
1.58347
],
[
5.81209,
8.8026,
1.58347
],
[
5.81209,
0.64038,
2.21686
],
[
7.09285,
0.64038,
0.31669
],
[
7.09285,
8.8026,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
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 |
{"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": "50", "NKDIM": "50", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "55296", "IRMAX": "1", "IRDMAX": "32260", "NGX": "32", "NGY": "32", "NGZ": "54", "NGXF": "64", "NGYF": "64", "NGZF": "108", "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": "1.872414", "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": "-69.59174487", "EATOM": "299.90238068", "EBANDS": "-21.24398261", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0481", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "13", "IZMIN": "-13", "NGX": "64", "NGY": "64", "NGZ": "108", "PSCENC": "-2.49097025", "TEWEN": "-230.22861971", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.24063300"}, "hash": "9638023142443700898150095943649588632657110802821375583291312356096063067862363874269451812914424475550833594012063876139999723793167200810965683839067018", "id": "MD_9638023142443700898150095"}
|
PO_5253077525424712242961288
|
5253077525424712242961288224056822407814018696608180205969093933700268822165350126043917352718828637958962058016089963053058506192191092775648424488944517
| 2025-04-16T20:09:34
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.876819
|
[
[
0.80565,
0,
0
],
[
-0.402825,
0.697714,
0
],
[
-0.402825,
-0.697714,
0
]
] |
[] | null | null | null | null | null | null | 0.805651
| 0.80565
| null |
CO_1039785583605595494205070
|
10397855836055954942050702640925828620046402311297461305718878170521506510011289707720487614286905399051430057287654376203696139694660533687282466723462308
|
11121157208077727457725875567899211907678346386462621849920800445913190121376948251502027165473832712502023467190384449613987040176638798267920875610450636
|
[
[
5.278547291,
0,
0
],
[
-2.6392736455,
4.5713560491,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
4.66408,
1.06429,
3.9624
],
[
2.02481,
3.50707,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/2703/MD_3214785169546744714472703.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": "5.2785472910", "NKPTS": "40", "NKDIM": "40", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "84672", "IRMAX": "1", "IRDMAX": "21726", "NGX": "42", "NGY": "42", "NGZ": "48", "NGXF": "84", "NGYF": "84", "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": "2.273334", "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": "-2307.94044007", "EATOM": "6857.33265523", "EBANDS": "-817.76963671", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7521", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "11", "IZMIN": "-12", "NGX": "84", "NGY": "84", "NGZ": "96", "PSCENC": "144.73095575", "TEWEN": "-4156.72173588", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.47608031"}, "hash": "3214785169546744714472703139000813905463187919156430369784786773009476117259965645642444092120833026362059915785888181881863260971247221682621579758182829", "id": "MD_3214785169546744714472703"}
|
PO_1089771147675743472866879
|
10897711476757434728668798797183624618793354421567367329580203449684560267890475713365387299019351093936263077694766135829021468618275505652693438036717689
| 2025-04-16T21:13:01
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.759571
|
[
[
0,
0.057381,
-0.107242
],
[
0,
0.057381,
0.107242
],
[
0,
-0.057381,
0.107242
],
[
0,
-0.057381,
-0.107242
],
[
0,
-0.057381,
-0.107242
],
[
0,
-0.057381,
0.107242
],
[
0,
0.057381,
0.107242
],
[
0,
0.057381,
-0.107242
]
] |
[] | null | null | null | null | null | null | 0.121628
| 0.121628
| null |
CO_9144665256516896129806960
|
9144665256516896129806960351758275062951612341239141708647987264981246497491220093880289031517927616176978568472181061974900158095378074576473945664061094
|
9963070238723758651077073169422986342495361988056794441098757446372795929619274563183230988634021826428007638805719313329214822613772122898104004820913500
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-9.7249604772,
0
]
] |
[
[
0,
3.80316,
2.58657
],
[
1.64609,
3.80316,
4.06972
],
[
0,
5.9218,
1.85096
],
[
1.64609,
5.9218,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
8.66565,
4.06972
],
[
1.64609,
8.66565,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_0"
] | null |
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"}
|
PO_5268118582805509163401001
|
5268118582805509163401001212699651129625488481709824869252479491957574244862409328905515737086565267303604530353947831222500324991770342470164156251215847
| 2025-04-16T16:32:50
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.53363
|
[
[
0,
-0.112787,
-0.020155
],
[
0,
-0.112787,
0.020155
],
[
0,
0.112787,
0.020155
],
[
0,
0.112787,
-0.020155
],
[
0,
0.112787,
-0.020155
],
[
0,
0.112787,
0.020155
],
[
0,
-0.112787,
0.020155
],
[
0,
-0.112787,
-0.020155
]
] |
[] | null | null | null | null | null | null | 0.114574
| 0.114574
| null |
CO_8543455401324945573826665
|
8543455401324945573826665954059511427553578652665780589064900646599968967511675899448687370265622803535957572890290712056841756616060315942359335612505923
|
10814225809620379660187514024803100156863554686190050609630934815321927770139465995620894090633583468710267876050695340783725093552474573818267926622784542
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-11.7723205777,
0
]
] |
[
[
0,
4.82684,
2.58657
],
[
1.64609,
4.82684,
4.06972
],
[
0,
6.94548,
1.85096
],
[
1.64609,
6.94548,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
10.71301,
4.06972
],
[
1.64609,
10.71301,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
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
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
8.0305199316
]
] |
[
[
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
]
] |
[
[
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
|
3106789605059143313792564834679092908564370670413789980204465036249114716084592867444920583627634861399040228926845804803684298679897000124321614088289999
|
[
[
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"}
|
PO_5346718611684382034392811
|
534671861168438203439281124881547534840230759168430140472258042546540617823848920207655355225125344068794883897067212882243942380303650208017889717353357
| 2025-04-16T20:58:52
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.796989
|
[
[
-0.283847,
0.008501,
-0.015109
],
[
0.134561,
-0.250069,
-0.015109
],
[
0.149286,
0.241568,
-0.015109
],
[
0.149286,
-0.241568,
0.015109
],
[
-0.283847,
-0.008501,
0.015109
],
[
0.134561,
0.250069,
0.015109
],
[
-0.342219,
0,
0
],
[
0.171109,
-0.29637,
0
],
[
0.171109,
0.29637,
0
]
] |
[] | null | null | null | null | null | null | 0.342219
| 0.303657
| null |
CO_2969575867692625152881411
|
2969575867692625152881411028885317414156851242531463260433017478944652375111919088889616565397491212429980667551157709134600197126738636220617318731679379
|
12034281725845614833193946594512146657109148454147167655428291002732904655534345840347381139358730975002966905401423257935409373788806715125066462215233088
|
[
[
6.5290079777,
0,
0
],
[
-3.2645039889,
5.6542867702,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
4.09229,
1.72479,
2.67561
],
[
2.98915,
2.68163,
1.21472
],
[
2.71207,
1.24787,
4.13649
],
[
-0.55244,
4.40642,
1.70704
],
[
0.82779,
3.9295,
3.16793
],
[
-0.27535,
2.97265,
0.24616
],
[
5.68581,
0,
0.73044
],
[
3.6861,
4.92406,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_0"
] | null |
data/MD/0829/MD_8586488408138671968870829.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "6.5290079777", "NKPTS": "44", "NKDIM": "44", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "104976", "IRMAX": "1", "IRDMAX": "20638", "NGX": "54", "NGY": "54", "NGZ": "36", "NGXF": "108", "NGYF": "108", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.272288", "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": "-268.94956193", "EATOM": "2491.39919675", "EBANDS": "-54.69377813", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6752", "IVDW": "12", "IXMAX": "13", "IXMIN": "-13", "IYMAX": "13", "IYMIN": "-13", "IZMAX": "8", "IZMIN": "-9", "NGX": "108", "NGY": "108", "NGZ": "72", "PSCENC": "75.56910238", "TEWEN": "-2420.33405809", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "114.16572242"}, "hash": "8586488408138671968870829550738689252646663317787280740380649612953364455118492978250738476315870325653287479255866918711362695256717268985757427926959292", "id": "MD_8586488408138671968870829"}
|
PO_1096008260446668917958212
|
10960082604466689179582121424389685636406333170357118356496964838012772304491925840145138734154328385379721095084558235601063732731781918890463170770194512
| 2025-04-16T15:42:55
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -13.18094
|
[
[
0,
-0.012233,
0.05004
],
[
0,
0.012233,
-0.05004
],
[
0,
0.012233,
0.05004
],
[
0,
-0.012233,
-0.05004
],
[
0,
-0.012233,
0.05004
],
[
0,
0.012233,
-0.05004
],
[
0,
0.012233,
0.05004
],
[
0,
-0.012233,
-0.05004
]
] |
[] | null | null | null | null | null | null | 0.051514
| 0.051514
| null |
CO_7094029208874697996858325
|
7094029208874697996858325640811397974171620522790393472974753210131622465864245772853361571444841697655505754601227444002053027416770186612327853856907779
|
3630357722766397862057139374691640123515357597236706913564606070890031602732834147855487169573477563266854902041072202374201403924403203355677947649116937
|
[
[
0,
-4.6103720665,
0
],
[
-6.029933548,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
3.01497,
3.17367,
1.2442
],
[
3.01497,
1.4367,
8.73117
],
[
3.01497,
3.74188,
6.23189
],
[
3.01497,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_0"
] | null |
data/MD/6261/MD_1155783721721513770476261.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "32", "NKDIM": "32", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "153600", "IRMAX": "1", "IRDMAX": "36306", "NGX": "48", "NGY": "40", "NGZ": "80", "NGXF": "96", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.089744", "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": "-128.82530345", "EATOM": "2460.84217483", "EBANDS": "2.62466036", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.5725", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "96", "NGY": "80", "NGZ": "160", "PSCENC": "46.35084421", "TEWEN": "-2484.50022190", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-520.60950452"}, "hash": "11557837217215137704762615116074285008833672219249271839567257503382189046368006624115836544587617783258981558704825068105503466281387778234094453915662921", "id": "MD_1155783721721513770476261"}
|
PO_5419580320731109517585345
|
541958032073110951758534573590741467413469611699194797810358493330803741020772077684938765169908322498093099348605407952327588962102761173468807100316506
| 2025-04-16T19:05:33
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.799068
|
[
[
0,
0,
-0.023065
],
[
0,
0,
0.023065
]
] |
[] | null | null | null | null | null | null | 0.023065
| 0.023065
| null |
CO_4460472331568840106729866
|
4460472331568840106729866806684386102066430027628222023412826291369672013852211089555755941702966813404947571660856898696758217329061657498456527729434521
|
7476311707941654382639870724337715265611219305895508987676110333199508242958764348826219769628377736111191240812045775377497559316417400337830981518528952
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
7.0587024424
]
] |
[
[
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/7252/MD_4137704715814571982457252.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": "68", "NKDIM": "68", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "50400", "IRMAX": "1", "IRDMAX": "26904", "NGX": "30", "NGY": "30", "NGZ": "56", "NGXF": "60", "NGYF": "60", "NGZF": "112", "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": "1.936987", "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": "-140.33150767", "EATOM": "340.37256139", "EBANDS": "-51.94615540", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9949", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "14", "IZMIN": "-14", "NGX": "60", "NGY": "60", "NGZ": "112", "PSCENC": "12.15157684", "TEWEN": "-188.84308608", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-23.43497024"}, "hash": "4137704715814571982457252509320932146072803320387439731440455471847042675243728828951246704705599165318442752755796335859573753917932833397662405147762585", "id": "MD_4137704715814571982457252"}
|
PO_5429353661673183299810678
|
5429353661673183299810678180992683285901444216451274067615982713692715341687476997452350912413560347139870081702675937245595541724479721086889145009793754
| 2025-04-17T18:26:41
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| 0.083615
|
[
[
-1.489576,
0,
0
],
[
0.744788,
-1.290011,
0
],
[
0.744788,
1.290011,
0
]
] |
[] | null | null | null | null | null | null | 1.489576
| 1.489576
| null |
CO_2680279914800031250775191
|
2680279914800031250775191826938008747671645769065948480309742709373463068863205276860735112341116576951794157302473076476690072195226307196215867030468427
|
9327789248902339849724520559408673749072846528249531101090272299480835127426321325339014578506619561493506521907722083939935408229662338865298186833529769
|
[
[
3.2736160613,
0,
0
],
[
-1.6368080306,
2.8350346713,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
2.65915,
1.06429,
3.9624
],
[
1.02234,
1.77075,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_0"
] | null |
data/MD/4240/MD_8303971848262608291864240.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": "3.2736160613", "NKPTS": "100", "NKDIM": "100", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "37632", "IRMAX": "1", "IRDMAX": "25075", "NGX": "28", "NGY": "28", "NGZ": "48", "NGXF": "56", "NGYF": "56", "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": "2.665788", "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": "-1219.98088187", "EATOM": "6857.33265523", "EBANDS": "-277.93227979", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8128", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "6", "IYMIN": "-6", "IZMAX": "11", "IZMIN": "-12", "NGX": "56", "NGY": "56", "NGZ": "96", "PSCENC": "376.30048494", "TEWEN": "-5996.42006714", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "130.66074938"}, "hash": "8303971848262608291864240964747564509326312524655337768754216777947268092406315914959945732253429225638250873963994547206840124577723017755196442129151530", "id": "MD_8303971848262608291864240"}
|
PO_5433167998026209032151047
|
5433167998026209032151047963217648330741729560441589080746915105483877451344404624766853689978806165927092805293707509917190510553664682990536121564699820
| 2025-04-16T21:21:56
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.979192
|
[
[
0,
0,
-0.172967
],
[
0,
0,
0.172967
]
] |
[] | null | null | null | null | null | null | 0.172967
| 0.172967
| null |
CO_8792939737956871745004676
|
8792939737956871745004676637673738892893811128534411695058033382300510501046410427697712238266873152085019673060905094011100681212880229839120028127811437
|
3201529086943104667173219196890791439527822375996752388251242103125084685617218602247095489696823371765491749058797034384574572454040115145807882251604470
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
4.6844699601
]
] |
[
[
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/1876/MD_2572297957082951668081876.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": "69", "NKDIM": "69", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "40960", "IRMAX": "1", "IRDMAX": "34126", "NGX": "32", "NGY": "32", "NGZ": "40", "NGXF": "64", "NGYF": "64", "NGZF": "80", "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": "1.987096", "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": "-19.45452391", "EATOM": "299.90238068", "EBANDS": "8.19102906", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9674", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "9", "IZMIN": "-9", "NGX": "64", "NGY": "64", "NGZ": "80", "PSCENC": "-3.55852892", "TEWEN": "-309.05847525", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-91.94422671"}, "hash": "25722979570829516680818761067800077873607363648968097463532905814185880950010777258754260027281900326974811577418307609020799095131410825788702463309752", "id": "MD_2572297957082951668081876"}
|
PO_1041948407900769557894908
|
10419484079007695578949087485761200906401335965696061047846863134930887572066691552855672888447856403994841057198631012253749726399010871797569662704386433
| 2025-04-16T21:13:01
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.102509
|
[
[
0,
-0.030255,
-0.00418
],
[
0,
-0.030255,
0.00418
],
[
0,
0.030255,
0.00418
],
[
0,
0.030255,
-0.00418
],
[
0,
0.030255,
-0.00418
],
[
0,
0.030255,
0.00418
],
[
0,
-0.030255,
0.00418
],
[
0,
-0.030255,
-0.00418
]
] |
[] | null | null | null | null | null | null | 0.030542
| 0.030542
| null |
CO_1045764094693168569633558
|
10457640946931685696335580248936889068926678195593891843405562672526327097174478698894044759151755798602109323062768468580424881578823869615143648549809805
|
2915656463258198213345276659389762794227250575121199534176741231425980261592102615321557327947142222900048750780165695520597141726533696092560858501915738
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-14.3315207033,
0
]
] |
[
[
0,
6.10644,
2.58657
],
[
1.64609,
6.10644,
4.06972
],
[
0,
8.22508,
1.85096
],
[
1.64609,
8.22508,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
13.27221,
4.06972
],
[
1.64609,
13.27221,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
data/MD/8118/MD_1175060782203684925428118.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": "120960", "IRMAX": "1", "IRDMAX": "17779", "NGX": "28", "NGY": "120", "NGZ": "36", "NGXF": "56", "NGYF": "240", "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": "2.070531", "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": "-543.63162591", "EATOM": "1408.33923914", "EBANDS": "-126.06194311", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8472", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "28", "IYMIN": "-29", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "240", "NGZ": "72", "PSCENC": "30.64718365", "TEWEN": "-905.41126031", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.65515487"}, "hash": "11750607822036849254281180513784571001789389414778751252525518469674154695775425781264336159795942295047611352386314391197517782725965672777747315074184686", "id": "MD_1175060782203684925428118"}
|
PO_1044864312694822502407746
|
10448643126948225024077460303370721315329476096808963289968367107589506312398523722236567110174510298796697556333788614958764209196817568109852508959562561
| 2025-04-16T17:57:37
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.059324
|
[
[
0,
-0.022664,
-0.003734
],
[
0,
-0.022664,
0.003734
],
[
0,
0.022664,
0.003734
],
[
0,
0.022664,
-0.003734
],
[
0,
0.022664,
-0.003734
],
[
0,
0.022664,
0.003734
],
[
0,
-0.022664,
0.003734
],
[
0,
-0.022664,
-0.003734
]
] |
[] | null | null | null | null | null | null | 0.02297
| 0.02297
| null |
CO_1300243045276669495052363
|
13002430452766694950523639045305536234064165424516246170942151101721673443263540505743649509209243751898183788995253175327393707634204266316425559091707131
|
254424419638339251276315313079050002101350844952446014500781541434315034226110403705298189393518802370087868523212484398032385056530892100153289107360916
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-14.8433607284,
0
]
] |
[
[
0,
6.36236,
2.58657
],
[
1.64609,
6.36236,
4.06972
],
[
0,
8.481,
1.85096
],
[
1.64609,
8.481,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
13.78405,
4.06972
],
[
1.64609,
13.78405,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
data/MD/7993/MD_2318849868136499615997993.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": "120960", "IRMAX": "1", "IRDMAX": "17173", "NGX": "28", "NGY": "120", "NGZ": "36", "NGXF": "56", "NGYF": "240", "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": "2.058457", "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": "-610.59445911", "EATOM": "1408.33923914", "EBANDS": "-137.04324175", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7434", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "29", "IYMIN": "-30", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "240", "NGZ": "72", "PSCENC": "29.59038421", "TEWEN": "-826.40415707", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.65450092"}, "hash": "2318849868136499615997993190193843520958743660207185366705441343476097761308838633229401471493360792926992957871267877043747695740759956857471535025418484", "id": "MD_2318849868136499615997993"}
|
PO_1043525992850505755358683
|
10435259928505057553586834439158245924638059235805889568379900550183063704393676789499940012558988583215922554516042480439408494750597330406768398713707626
| 2025-04-16T17:45:08
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.785934
|
[
[
0,
-0.132939,
-0.048421
],
[
0,
-0.132939,
0.048421
],
[
0,
0.132939,
0.048421
],
[
0,
0.132939,
-0.048421
],
[
0,
0.132939,
-0.048421
],
[
0,
0.132939,
0.048421
],
[
0,
-0.132939,
0.048421
],
[
0,
-0.132939,
-0.048421
]
] |
[] | null | null | null | null | null | null | 0.141483
| 0.141483
| null |
CO_1071626458553987519259647
|
10716264585539875192596474719302109819431840353542566301720760537167420085848745105754703176683700202526704558878260484136482795262777784192158543616522183
|
10038215541204572486678532436055640418951915856506718431188183260077660735689761596646106432009211261231123500856754639991281817908029452448418717668428654
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-10.7486405275,
0
]
] |
[
[
0,
4.315,
2.58657
],
[
1.64609,
4.315,
4.06972
],
[
0,
6.43364,
1.85096
],
[
1.64609,
6.43364,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
9.68933,
4.06972
],
[
1.64609,
9.68933,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
data/MD/1293/MD_9188451271824944703421293.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": "90720", "IRMAX": "1", "IRDMAX": "17779", "NGX": "28", "NGY": "90", "NGZ": "36", "NGXF": "56", "NGYF": "180", "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": "2.172225", "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": "-173.97428686", "EATOM": "1408.33923914", "EBANDS": "-21.19232840", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.5370", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "21", "IYMIN": "-21", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "180", "NGZ": "72", "PSCENC": "40.86291153", "TEWEN": "-1390.66100532", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "29.08488927"}, "hash": "9188451271824944703421293729465260794797505278236057689134460194371933169693990798982955955802285093221001229670768632439806911083747639024355459811001964", "id": "MD_9188451271824944703421293"}
|
PO_5529245835320209448235379
|
5529245835320209448235379475335003255269336183441877043003738074834729967729368973926153989763778909175368787704352837070629262140098794681111097148993925
| 2025-04-16T18:41:25
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.069767
|
[
[
-0.478083,
0,
0
],
[
0.239042,
-0.414032,
0
],
[
0.239042,
0.414032,
0
]
] |
[] | null | null | null | null | null | null | 0.478083
| 0.478083
| null |
CO_8406213656302314757152172
|
8406213656302314757152172960350578906853145998857239046127293325884232316185501447513445845860943012413874410271723942233563284250621344523281434514357349
|
8045187595489587544925127493173522146938389191474607593567480066247440762529017912858627937964966878799082319453492663369451732817420470596227828090078467
|
[
[
5.3628296809,
0,
0
],
[
-2.6814148404,
4.6443467398,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
4.20785,
0,
1.87468
],
[
-2.10393,
3.64411,
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/9375/MD_7819010372786998669639375.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": "5.3628296809", "NKPTS": "40", "NKDIM": "40", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "110592", "IRMAX": "1", "IRDMAX": "46114", "NGX": "48", "NGY": "48", "NGZ": "48", "NGXF": "96", "NGYF": "96", "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": "1.938096", "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": "-92.45503428", "EATOM": "669.81497512", "EBANDS": "-44.36203253", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8483", "IVDW": "12", "IXMAX": "11", "IXMIN": "-11", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "11", "IZMIN": "-11", "NGX": "96", "NGY": "96", "NGZ": "96", "PSCENC": "1.66873903", "TEWEN": "-574.58738390", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-84.55881200"}, "hash": "7819010372786998669639375718504842351667540194815535336743257221407133384530631226143967560509719226847971982598136621773780485205602867309998711080603241", "id": "MD_7819010372786998669639375"}
|
PO_5504845141286940580899069
|
5504845141286940580899069686669930017347829840794099591193822335233167344028833424012414709075945023619631555040629783668604788014490316756041957233015919
| 2025-04-16T18:05:23
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -31.363649
|
[
[
0,
3.919746,
2.035653
],
[
0,
3.919746,
-2.035653
],
[
0,
-3.919746,
-2.035653
],
[
0,
-3.919746,
2.035653
],
[
0,
-3.919746,
2.035653
],
[
0,
-3.919746,
-2.035653
],
[
0,
3.919746,
-2.035653
],
[
0,
3.919746,
2.035653
]
] |
[] | null | null | null | null | null | null | 4.416819
| 4.416819
| null |
CO_8615560748814546718615683
|
8615560748814546718615683132000163576892626808290729612468257303782820246506228931564396940936832160705737159668242759102323324948738781689759545263962328
|
6000487830152990607076370120212438343191231211034884421647154824923382956010367337706632129165350570003907775097683884849079045671550795986348038256359169
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-5.6302402763,
0
]
] |
[
[
0,
1.7558,
2.58657
],
[
1.64609,
1.7558,
4.06972
],
[
0,
3.87444,
1.85096
],
[
1.64609,
3.87444,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
4.57092,
4.06972
],
[
1.64609,
4.57092,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_0"
] | null |
data/MD/8475/MD_2423189560505239215238475.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": "120", "NKDIM": "120", "NBANDS": "25", "NEDOS": "301", "NIONS": "8", "LDIM": "4", "LMDIM": "8", "NPLWV": "48384", "IRMAX": "1", "IRDMAX": "18098", "NGX": "28", "NGY": "48", "NGZ": "36", "NGXF": "56", "NGYF": "96", "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": "2.419409", "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": "-55.67557968", "EATOM": "1408.33923914", "EBANDS": "260.34939918", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.5976", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "11", "IYMIN": "-11", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "96", "NGZ": "72", "PSCENC": "78.01101292", "TEWEN": "-1824.04368257", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "43.53253721"}, "hash": "2423189560505239215238475093351714325326746340172987600050168459805400616158585530223466269122380118041767856758928734331528865402862104408697296111745681", "id": "MD_2423189560505239215238475"}
|
PO_1049152336419846791393211
|
1049152336419846791393211403662371182858738430175624971223763036320187397024794122112348546434648737349305174997232003391883525036100106806624285673832359
| 2025-04-16T17:04:26
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.2825
|
[
[
0.049516,
-0.005411,
-0.001958
],
[
-0.020072,
0.045588,
-0.001958
],
[
-0.029444,
-0.040177,
-0.001958
],
[
-0.029444,
0.040177,
0.001958
],
[
0.049516,
0.005411,
0.001958
],
[
-0.020072,
-0.045588,
0.001958
],
[
-0.109413,
0,
0
],
[
0.054706,
-0.094754,
0
],
[
0.054706,
0.094754,
0
]
] |
[] | null | null | null | null | null | null | 0.109413
| 0.069704
| null |
CO_7090227047963841152362588
|
7090227047963841152362588708316851317086994697812627469674666870855770377265615015813734165921686018516014973600332977611452100022523261114221567534284930
|
4095730774647481422072788824678230491333046001159492720527237775861802186645119584633111000013603596639687431920304155446930278316935658511489746984383894
|
[
[
8.7595833983,
0,
0
],
[
-4.3797916992,
7.5860217495,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
5.20758,
2.3687,
2.67561
],
[
4.10444,
3.32555,
1.21472
],
[
3.82736,
1.89178,
4.13649
],
[
-0.55244,
5.69424,
1.70704
],
[
0.82779,
5.21732,
3.16793
],
[
-0.27535,
4.26048,
0.24616
],
[
7.91639,
0,
0.73044
],
[
-3.95819,
6.85579,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/8463/MD_2099041257743578236268463.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "8.7595833983", "NKPTS": "23", "NKDIM": "23", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "176400", "IRMAX": "1", "IRDMAX": "19280", "NGX": "70", "NGY": "70", "NGZ": "36", "NGXF": "140", "NGYF": "140", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.060240", "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": "-702.52771564", "EATOM": "2491.39919675", "EBANDS": "-314.25771753", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7858", "IVDW": "12", "IXMAX": "17", "IXMIN": "-17", "IYMAX": "17", "IYMIN": "-17", "IZMAX": "8", "IZMIN": "-9", "NGX": "140", "NGY": "140", "NGZ": "72", "PSCENC": "41.98283466", "TEWEN": "-1692.36611714", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "110.94184576"}, "hash": "2099041257743578236268463218016281266660025779027716640282510944078844297864960396220519774670705389614216214455815670214257059830468982548600569435904468", "id": "MD_2099041257743578236268463"}
|
PO_1103553145160113210653119
|
11035531451601132106531194552919927821002730715094076348834130430983935705931465913132569574641028807376378839842461942514817226174377971483978133700364814
| 2025-04-16T17:29:14
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.392751
|
[
[
0,
0,
-0.135086
],
[
0,
0,
0.135086
]
] |
[] | null | null | null | null | null | null | 0.135086
| 0.135086
| null |
CO_2336831434265022336715371
|
2336831434265022336715371305238572421007777875202083158883133561358597287831272710900660728518302163306799649356038801187327531986666116648906831812196107
|
4881290452570443308396020425827712031153543870497765069784268102450987094075952317165931120749661107150263481498722626652624232064388192372697012199661498
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
5.1650013895
]
] |
[
[
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/3670/MD_6560820288160486379423670.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": "62", "NKDIM": "62", "NBANDS": "19", "NEDOS": "301", "NIONS": "2", "LDIM": "6", "LMDIM": "18", "NPLWV": "54432", "IRMAX": "1", "IRDMAX": "29603", "NGX": "36", "NGY": "36", "NGZ": "42", "NGXF": "72", "NGYF": "72", "NGZF": "84", "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": "2.308251", "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": "-1228.89588838", "EATOM": "3918.40598987", "EBANDS": "-358.77226776", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7901", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "10", "IZMIN": "-10", "NGX": "72", "NGY": "72", "NGZ": "84", "PSCENC": "83.80186935", "TEWEN": "-2576.72265803", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.20244175"}, "hash": "6560820288160486379423670716956569345023331352357086991811089451420129346079335573347837017486330047788734230984575943813188895539679483010324945006839938", "id": "MD_6560820288160486379423670"}
|
PO_5564591050832825623904413
|
5564591050832825623904413971679657855726474191104245446161000576377225776706668200866494531910659961404408122491549211302690192416069028156362155315341036
| 2025-04-16T17:29:43
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.632471
|
[
[
0,
0,
-0.031182
],
[
0,
0,
0.031182
]
] |
[] | null | null | null | null | null | null | 0.031182
| 0.031182
| null |
CO_3967144690699592792927510
|
3967144690699592792927510611142105219218682716285512334358364173129303901056314147566354539006985746112318010997428435314889160328391563872620195005867780
|
6191942173782431697156081553039797283957252455586323686249946883199342336425262872867501171177221220843899819419700886205589568274186674558292901308351526
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
7.5843799354
]
] |
[
[
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/9295/MD_1157199116582681080019295.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": "33727", "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": "1.833759", "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": "-100.87402856", "EATOM": "299.90238068", "EBANDS": "-29.64210445", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.1192", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "15", "IZMIN": "-15", "NGX": "64", "NGY": "64", "NGZ": "128", "PSCENC": "-2.19791492", "TEWEN": "-190.83016258", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.24657058"}, "hash": "11571991165826810800192959940213550645524653270483943453693209312454254215886188159282658884916213348864968725373657099113364993947389514715976103660780478", "id": "MD_1157199116582681080019295"}
|
PO_5565017264854955177918788
|
5565017264854955177918788945784955302195563914496406264891063413586467932564852414960329969063244240589046081757445855966653430506554298841846384827641487
| 2025-04-16T16:34:13
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.482814
|
[
[
0,
0,
-0.570614
],
[
0,
0,
0.570614
]
] |
[] | null | null | null | null | null | null | 0.570614
| 0.570614
| null |
CO_4651297133373170711147609
|
4651297133373170711147609002701587011799324954802469431273304040392787307626110054475717480653581700311034650857235595226243054880332464076079791913721248
|
10551645571057520329882010450822021835608769192792916325964851178800293582759731822013061587436533228596290251742881307355618789812763191990209964169694340
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
3.5691199696
]
] |
[
[
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/6430/MD_7644383865940824720656430.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": "33596", "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": "2.079228", "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": "-10.43584689", "EATOM": "299.90238068", "EBANDS": "35.29911468", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9216", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "7", "IZMIN": "-7", "NGX": "64", "NGY": "64", "NGZ": "60", "PSCENC": "-4.67056921", "TEWEN": "-344.17618685", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-90.96541496"}, "hash": "764438386594082472065643025851652318992112819696583127558285361742098516163801051693734538291642339265654926008180683063040326115303015961358490857754414", "id": "MD_7644383865940824720656430"}
|
PO_1107905734469159579962527
|
11079057344691595799625276847562683395969994761119912290644136174814363385915915618963276329128374248278782731514166575813095833185043416706345265439334157
| 2025-04-16T19:49:42
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.702675
|
[
[
0,
0,
-0.064102
],
[
0,
0,
0.064102
]
] |
[] | null | null | null | null | null | null | 0.064102
| 0.064102
| null |
CO_7807465088905192770010236
|
7807465088905192770010236771568326028251218132931540225808444602550688570781087609664804739976128507506898791512467032905451517278819880008915547370449039
|
11630323849712777153810497374491698385382386496803250827712775292594905879458365839251874377983262426065853900196653549845727022454741370846672140247342345
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
6.4690299449
]
] |
[
[
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/1270/MD_8910009535761158196791270.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": "50", "NKDIM": "50", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "55296", "IRMAX": "1", "IRDMAX": "33366", "NGX": "32", "NGY": "32", "NGZ": "54", "NGXF": "64", "NGYF": "64", "NGZF": "108", "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": "1.883024", "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": "-62.43117119", "EATOM": "299.90238068", "EBANDS": "-18.79840025", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0365", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "12", "IZMIN": "-13", "NGX": "64", "NGY": "64", "NGZ": "108", "PSCENC": "-2.57686577", "TEWEN": "-239.75553911", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.23607882"}, "hash": "8910009535761158196791270255598601960539197074788615394831826281134317497770509438569887580632321112888293726157011956682652350347990630514854553344096095", "id": "MD_8910009535761158196791270"}
|
PO_5604847054589751480756176
|
5604847054589751480756176949741825489339194874377382456920034577887856075216566617402668408774160999343643869057885232629921910942867278108702276830611066
| 2025-04-16T21:21:56
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -45.308266
|
[
[
0,
-0.070602,
-0.00871
],
[
0,
-0.070602,
0.00871
],
[
0,
0.070602,
0.00871
],
[
0,
0.070602,
-0.00871
],
[
0,
0.070602,
-0.00871
],
[
0,
0.070602,
0.00871
],
[
0,
-0.070602,
0.00871
],
[
0,
-0.070602,
-0.00871
]
] |
[] | null | null | null | null | null | null | 0.071137
| 0.071137
| null |
CO_2313634618593829452226923
|
2313634618593829452226923046381185600711650564838541338112150862326180336559837397243285961729103227415932924157848095861719362766949720831347505685184396
|
10961450837151141095217508503687558467535754257437968576136779129997895315015563116890420273095540516719786074818439968077350269872314826599123841531422021
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-12.7960006279,
0
]
] |
[
[
0,
5.33868,
2.58657
],
[
1.64609,
5.33868,
4.06972
],
[
0,
7.45732,
1.85096
],
[
1.64609,
7.45732,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
11.73669,
4.06972
],
[
1.64609,
11.73669,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
data/MD/3189/MD_9104441754706542790833189.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": "108864", "IRMAX": "1", "IRDMAX": "17919", "NGX": "28", "NGY": "108", "NGZ": "36", "NGXF": "56", "NGYF": "216", "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": "2.110011", "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": "-360.85853641", "EATOM": "1408.33923914", "EBANDS": "-88.03315228", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7823", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "25", "IYMIN": "-25", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "216", "NGZ": "72", "PSCENC": "34.32484568", "TEWEN": "-1129.95157490", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.68374518"}, "hash": "9104441754706542790833189895258300512031400765351795695027430656186050333649098054745564504285889603918367855492138410621292023932997574717638442539450242", "id": "MD_9104441754706542790833189"}
|
PO_5619830059876050642556227
|
5619830059876050642556227631810000159124738959677354402562485133161699196651761857342637234680807509026735550397386861639918829381424195777960308958081260
| 2025-04-16T16:33:14
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -67.175344
|
[
[
-0.37762,
-0.37762,
0
],
[
-0.37762,
0.37762,
0
],
[
0.37762,
0.37762,
0
],
[
0.37762,
-0.37762,
0
],
[
-0.37762,
-0.37762,
0
],
[
-0.37762,
0.37762,
0
],
[
0.37762,
0.37762,
0
],
[
0.37762,
-0.37762,
0
],
[
-0.37762,
-0.37762,
0
],
[
-0.37762,
0.37762,
0
],
[
0.37762,
0.37762,
0
],
[
0.37762,
-0.37762,
0
],
[
-0.37762,
-0.37762,
0
],
[
-0.37762,
0.37762,
0
],
[
0.37762,
0.37762,
0
],
[
0.37762,
-0.37762,
0
]
] |
[] | null | null | null | null | null | null | 0.534035
| 0.534035
| null |
CO_6114995727476529708203262
|
6114995727476529708203262733088156357900196190054536836647067873146771421363008619398024219544590849486314800468201674148245402057179660832782803600957651
|
3815527989411039657007524986975466400620013746386633171260098410275402093359246087151750098397770436143360126631108041485524169148058384051958451233270589
|
[
[
8.4019482418,
0,
0
],
[
0,
8.4019482418,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
7.76157,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
7.76157,
0.31669
],
[
1.0906,
3.56059,
0.31669
],
[
1.0906,
4.84135,
0.95008
],
[
2.37136,
4.84135,
1.58347
],
[
2.37136,
3.56059,
2.21686
],
[
5.29158,
3.56059,
0.95008
],
[
5.29158,
4.84135,
0.31669
],
[
6.57233,
4.84135,
2.21686
],
[
6.57233,
3.56059,
1.58347
],
[
5.29158,
7.76157,
1.58347
],
[
5.29158,
0.64038,
2.21686
],
[
6.57233,
0.64038,
0.31669
],
[
6.57233,
7.76157,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_0"
] | null |
data/MD/9384/MD_1233561726578171981559384.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": "8.4019482418", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "98000", "IRMAX": "1", "IRDMAX": "7308", "NGX": "70", "NGY": "70", "NGZ": "20", "NGXF": "140", "NGYF": "140", "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": "2.459545", "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": "-3124.41453167", "EATOM": "6917.79168616", "EBANDS": "-937.50116489", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7690", "IVDW": "12", "IXMAX": "16", "IXMIN": "-17", "IYMAX": "16", "IYMIN": "-17", "IZMAX": "5", "IZMIN": "-5", "NGX": "140", "NGY": "140", "NGZ": "40", "PSCENC": "198.89437767", "TEWEN": "-3541.24349544", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.96957394"}, "hash": "12335617265781719815593846965092006943643923637584080568382411429943869839237657762788771461271229676897595658385620159610423503303511364982620499440857200", "id": "MD_1233561726578171981559384"}
|
PO_5640730633098773885190882
|
5640730633098773885190882873343700824448803278618977060787735004222623462171705446999517921823395941640744173197565414498496028581930223626790113284072330
| 2025-04-16T20:15:40
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.254862
|
[
[
1.058454,
0,
0
],
[
-0.529227,
0.916648,
0
],
[
-0.529227,
-0.916648,
0
]
] |
[] | null | null | null | null | null | null | 1.058454
| 1.058454
| null |
CO_1189238286822561690660091
|
11892382868225616906600910223680898760367485576850351116935807421510803635654643324549220403043819343949542306398290715622124224308669409169262484858229863
|
7174379920555392364701876870832987933256038076671815861813616422748294551767098168954526615992213596728543818341121755403109691654458483727707640723780068
|
[
[
4.8555572962,
0,
0
],
[
-2.4277786481,
4.205035968,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
4.24109,
1.06429,
3.9624
],
[
1.81331,
3.14075,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/3690/MD_6642348258198930787603690.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": "4.8555572962", "NKPTS": "50", "NKDIM": "50", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "76800", "IRMAX": "1", "IRDMAX": "23275", "NGX": "40", "NGY": "40", "NGZ": "48", "NGXF": "80", "NGYF": "80", "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": "2.337519", "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": "-2076.62573102", "EATOM": "6857.33265523", "EBANDS": "-752.76566714", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7341", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "11", "IZMIN": "-12", "NGX": "80", "NGY": "80", "NGZ": "96", "PSCENC": "171.04567498", "TEWEN": "-4479.85542526", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "123.02851784"}, "hash": "6642348258198930787603690027268742094952684888018554883962919173785055460527120348429418592084530867972834151041541442990849998692541576215309700457929236", "id": "MD_6642348258198930787603690"}
|
PO_1112486598329978881497204
|
11124865983299788814972046155159080686977816925937577318362814398837023362917902622332598309202316971464447603862071868491684660171690044959310142736173212
| 2025-04-16T20:44:25
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.02892
|
[
[
0,
0,
-0.013997
],
[
0,
0,
0.013997
]
] |
[] | null | null | null | null | null | null | 0.013997
| 0.013997
| null |
CO_2710553241679533498959201
|
2710553241679533498959201366412868566162403873008783597877361169518159521700064020545063275977493281856202128713709597757275161918207747184122442109480550
|
11683640487865784520527595878543775009122309520452006934436367138938666384390431920739601649604658350465722294687658293704251572918379305920979714640695487
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
4.3597868026
]
] |
[
[
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/4892/MD_1205825077948863806734892.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": "110", "NKDIM": "110", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "32400", "IRMAX": "1", "IRDMAX": "27994", "NGX": "30", "NGY": "30", "NGZ": "36", "NGXF": "60", "NGYF": "60", "NGZF": "72", "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": "2.098956", "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": "-31.35071452", "EATOM": "340.37256139", "EBANDS": "-19.49166629", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9027", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "8", "IZMIN": "-9", "NGX": "60", "NGY": "60", "NGZ": "72", "PSCENC": "19.67398155", "TEWEN": "-338.00216246", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-23.19660489"}, "hash": "12058250779488638067348922103896171214168311057655310965076084472306628323643641843787759650561997453519459474426716275935730771623360063573598138168558569", "id": "MD_1205825077948863806734892"}
|
PO_5674194717604151571529765
|
5674194717604151571529765423600904707933063673330193969818533624632848921958583749972725138426135956643727080196985483376655159106915989532694271177302232
| 2025-04-16T16:04:40
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -11.288487
|
[
[
0.470873,
0,
0
],
[
-0.235437,
0.407788,
0
],
[
-0.235437,
-0.407788,
0
]
] |
[] | null | null | null | null | null | null | 0.470873
| 0.470873
| null |
CO_4870758374871184210557091
|
4870758374871184210557091987590291093636965827006759360640917060621753338822338392057252799458997640767303368093923944844059016782868384628652431947036762
|
9776816348311139498626651299283441235632509850624363498633366194197204950184424745971513217796530161173842245881709967827552566425319916864709191391126741
|
[
[
4.6516340668,
0,
0
],
[
-2.3258170334,
4.028433271,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
4.16323,
0.84594,
3.28671
],
[
1.83741,
3.18249,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_1"
] | null |
data/MD/3607/MD_9145484942375009540493607.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": "4.6516340668", "NKPTS": "55", "NKDIM": "55", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "64000", "IRMAX": "1", "IRDMAX": "30408", "NGX": "40", "NGY": "40", "NGZ": "40", "NGXF": "80", "NGYF": "80", "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": "2.077325", "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": "-117.12530318", "EATOM": "771.38392500", "EBANDS": "-81.49367014", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8910", "IVDW": "12", "IXMAX": "9", "IXMIN": "-9", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "9", "IZMIN": "-10", "NGX": "80", "NGY": "80", "NGZ": "80", "PSCENC": "33.97213722", "TEWEN": "-656.32632791", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-1.98360312"}, "hash": "9145484942375009540493607167885645870983314450568609377308775460202361127997864620112560503003262629766408573622229937746726878377338626251323326217423887", "id": "MD_9145484942375009540493607"}
|
PO_5675195997758895424835361
|
5675195997758895424835361826055219427643357542116579277437478519635460052751565776805291868446372289937537508968428159947733312042991611039246026427247450
| 2025-04-16T20:08:38
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -63.457657
|
[
[
0.141416,
0.141416,
0
],
[
0.141416,
-0.141416,
0
],
[
-0.141416,
-0.141416,
0
],
[
-0.141416,
0.141416,
0
],
[
0.141416,
0.141416,
0
],
[
0.141416,
-0.141416,
0
],
[
-0.141416,
-0.141416,
0
],
[
-0.141416,
0.141416,
0
],
[
0.141416,
0.141416,
0
],
[
0.141416,
-0.141416,
0
],
[
-0.141416,
-0.141416,
0
],
[
-0.141416,
0.141416,
0
],
[
0.141416,
0.141416,
0
],
[
0.141416,
-0.141416,
0
],
[
-0.141416,
-0.141416,
0
],
[
-0.141416,
0.141416,
0
]
] |
[] | null | null | null | null | null | null | 0.199992
| 0.199992
| null |
CO_9376453492368947996622304
|
9376453492368947996622304641304786645222372051374783116079266097762866475447317292987927640445231775812694898423988925190210010099853604702378032237239534
|
11017792335021014077005688413944720151864173612430978204856354548356835091553843401002097432198248697590098508073357534466984478723929459481784057205735120
|
[
[
6.6771913852,
0,
0
],
[
0,
6.6771913852,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
6.03681,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
6.03681,
0.31669
],
[
1.0906,
2.69822,
0.31669
],
[
1.0906,
3.97898,
0.95008
],
[
2.37136,
3.97898,
1.58347
],
[
2.37136,
2.69822,
2.21686
],
[
4.4292,
2.69822,
0.95008
],
[
4.4292,
3.97898,
0.31669
],
[
5.70996,
3.97898,
2.21686
],
[
5.70996,
2.69822,
1.58347
],
[
4.4292,
6.03681,
1.58347
],
[
4.4292,
0.64038,
2.21686
],
[
5.70996,
0.64038,
0.31669
],
[
5.70996,
6.03681,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_0"
] | null |
data/MD/0050/MD_4026617918243124564240050.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": "6.6771913852", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "58320", "IRMAX": "1", "IRDMAX": "6897", "NGX": "54", "NGY": "54", "NGZ": "20", "NGXF": "108", "NGYF": "108", "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": "2.655320", "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": "-1635.10581286", "EATOM": "6917.79168616", "EBANDS": "-558.18265826", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7489", "IVDW": "12", "IXMAX": "13", "IXMIN": "-13", "IYMAX": "13", "IYMIN": "-13", "IZMAX": "5", "IZMIN": "-5", "NGX": "108", "NGY": "108", "NGZ": "40", "PSCENC": "314.91609797", "TEWEN": "-5525.51442415", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "451.77741767"}, "hash": "4026617918243124564240050166031419245329857285187860628370125894233579596011603943309316457218521035105312531163367660378879223149143721931357075458422627", "id": "MD_4026617918243124564240050"}
|
PO_5700161713033411002425507
|
5700161713033411002425507549631307950689822988912163948586692572923059509622566927585554746552521237424627901387419350921366869434941392887159598592733908
| 2025-04-16T17:10:51
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.297665
|
[
[
0,
0,
-0.11258
],
[
0,
0,
0.11258
]
] |
[] | null | null | null | null | null | null | 0.11258
| 0.11258
| null |
CO_6431761613487551399358499
|
6431761613487551399358499884197053524135205567036545075725290045228485945845659311655480895851598483009811318000220697275402590807025133105951553834134286
|
493918609703952013358126360210362170564023138821186901666539061212265153257893519631221684605507532824138939906553060434818531267597072750319717773379354
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
5.6141319451
]
] |
[
[
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/0507/MD_4435095498624640746630507.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": "62", "NKDIM": "62", "NBANDS": "19", "NEDOS": "301", "NIONS": "2", "LDIM": "6", "LMDIM": "18", "NPLWV": "62208", "IRMAX": "1", "IRDMAX": "31115", "NGX": "36", "NGY": "36", "NGZ": "48", "NGXF": "72", "NGYF": "72", "NGZF": "96", "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": "2.276395", "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": "-1335.65559891", "EATOM": "3918.40598987", "EBANDS": "-379.50239107", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9439", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "11", "IZMIN": "-11", "NGX": "72", "NGY": "72", "NGZ": "96", "PSCENC": "77.09771980", "TEWEN": "-2442.39223694", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.10664949"}, "hash": "443509549862464074663050717253681748809003101566689925114569531790410903157776365037848932192511053240144845820891095958199612531436964131306973030191505", "id": "MD_4435095498624640746630507"}
|
PO_5744371151850547801530319
|
5744371151850547801530319980838895545070209094228503775846492731305364750222213322898327730729910554322204760711991507905149057803435062539441113488838268
| 2025-04-16T17:49:42
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -13.466895
|
[
[
0,
0.036495,
0.02144
],
[
0,
-0.036495,
-0.02144
],
[
0,
-0.036495,
0.02144
],
[
0,
0.036495,
-0.02144
],
[
0,
0.036495,
0.02144
],
[
0,
-0.036495,
-0.02144
],
[
0,
-0.036495,
0.02144
],
[
0,
0.036495,
-0.02144
]
] |
[] | null | null | null | null | null | null | 0.042327
| 0.042327
| null |
CO_1244355445294761280426876
|
12443554452947612804268769197712294841169801368022601770523509281752065955402664206656761142297159281298943018300202546343675810472940692785201431732178839
|
3147478945203075042805164599283352420370032045110164195003356459626145403929420047505178801420073416832781476259378924824208066927845561090775334777924834
|
[
[
0,
4.6103720665,
0
],
[
0,
0,
-9.9753723145
],
[
-14.3210921765,
0,
0
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
7.16055,
3.17367,
1.2442
],
[
7.16055,
1.4367,
8.73117
],
[
7.16055,
3.74188,
6.23189
],
[
7.16055,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/0403/MD_1323617370055060917740403.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "16", "NKDIM": "16", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "384000", "IRMAX": "1", "IRDMAX": "38206", "NGX": "120", "NGY": "40", "NGZ": "80", "NGXF": "240", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.809183", "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": "-835.45112674", "EATOM": "2460.84217483", "EBANDS": "-354.95258639", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8047", "IVDW": "12", "IXMAX": "28", "IXMIN": "-29", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "240", "NGY": "80", "NGZ": "160", "PSCENC": "19.51614493", "TEWEN": "-1392.94948220", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-523.81393014"}, "hash": "13236173700550609177404035732834530880845125969693035537997488829544753669026894154456223561842649063874467124932177213544591289427422558732944245377475860", "id": "MD_1323617370055060917740403"}
|
PO_1121938064880545756816517
|
11219380648805457568165171444736616773144817500403928312633598336790652536160758684856463254997015387653450863735433709392893003930085666266934052463378965
| 2025-04-16T21:13:01
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.938291
|
[
[
0,
0,
-0.141493
],
[
0,
0,
0.141493
]
] |
[] | null | null | null | null | null | null | 0.141493
| 0.141493
| null |
CO_1336911222500246830020528
|
13369112225002468300205280992254872673734005315194886357479732072371151603029832505333380328360666236687474296822997966425871474551335969560609140082929495
|
7191682717704133461614509591769233129423404047781444123112956659760757671961493630736109559363338866656775015524211834518339265638803406943358255809942236
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
4.9075399582
]
] |
[
[
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/7637/MD_9266122584319653452507637.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": "69", "NKDIM": "69", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "40960", "IRMAX": "1", "IRDMAX": "32584", "NGX": "32", "NGY": "32", "NGZ": "40", "NGXF": "64", "NGYF": "64", "NGZF": "80", "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": "1.971749", "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": "-23.09935408", "EATOM": "299.90238068", "EBANDS": "3.92571997", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9504", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "9", "IZMIN": "-10", "NGX": "64", "NGY": "64", "NGZ": "80", "PSCENC": "-3.39677761", "TEWEN": "-301.22590587", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.03147429"}, "hash": "9266122584319653452507637648812316624175929510838703751583587942347927001617954210690204227377416940455033369416491599154995159129757594954831236806009340", "id": "MD_9266122584319653452507637"}
|
PO_5780229574887352519735964
|
5780229574887352519735964547253545227746987860007781270413549831061377421091646948789230285585625058915052573722352333179570090459150885268500541129146504
| 2025-04-16T20:58:52
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.839263
|
[
[
0,
0,
-0.039712
],
[
0,
0,
0.039712
]
] |
[] | null | null | null | null | null | null | 0.039712
| 0.039712
| null |
CO_8586049639346058627120734
|
858604963934605862712073453266914760085534494315002819662944372804885501098179715756055341254469324803717332089832703073805299564211558710213564492778910
|
9098450556295556334194886965464385454168284406974018694949288658922011324242672313219128696676843222698670280149175665436343148080507356340581659883653926
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
6.2282668609
]
] |
[
[
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/1309/MD_7058666661622963092191309.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": "68", "NKDIM": "68", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "45000", "IRMAX": "1", "IRDMAX": "27222", "NGX": "30", "NGY": "30", "NGZ": "50", "NGXF": "60", "NGYF": "60", "NGZF": "100", "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": "1.977818", "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": "-100.14153157", "EATOM": "340.37256139", "EBANDS": "-44.76907452", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9590", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "12", "IZMIN": "-12", "NGX": "60", "NGY": "60", "NGZ": "100", "PSCENC": "13.77178708", "TEWEN": "-237.83764716", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-23.43018010"}, "hash": "7058666661622963092191309779866333846885353008543446233122821488127357649608358615022112544361785992081129117226550344652388216445958136585581694567752035", "id": "MD_7058666661622963092191309"}
|
PO_1125719786470279379000250
|
11257197864702793790002503456261590521204149330142229066535906296287222594807081617494815623914079349735728695610059775144140703772581682738518417192316787
| 2025-04-17T18:16:17
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.343565
|
[
[
0,
0,
-0.125048
],
[
0,
0,
0.125048
]
] |
[] | null | null | null | null | null | null | 0.125048
| 0.125048
| null |
CO_9580571213577451424973087
|
9580571213577451424973087693844751822828309152677755212574643500061580077704008328866921991015605908829797490905922786462649234778841406900511757475726655
|
9030168993352536229313082155813216270567684595422926694745442363533050496956333337894239476643115984895853748228299483261779314529022759319789070988076181
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
5.3895666673
]
] |
[
[
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/0034/MD_1098740657210998461310034.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": "62", "NKDIM": "62", "NBANDS": "19", "NEDOS": "301", "NIONS": "2", "LDIM": "6", "LMDIM": "18", "NPLWV": "62208", "IRMAX": "1", "IRDMAX": "32403", "NGX": "36", "NGY": "36", "NGZ": "48", "NGXF": "72", "NGYF": "72", "NGZF": "96", "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": "2.291935", "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": "-1280.71897591", "EATOM": "3918.40598987", "EBANDS": "-369.54702496", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9285", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "10", "IZMIN": "-11", "NGX": "72", "NGY": "72", "NGZ": "96", "PSCENC": "80.31012479", "TEWEN": "-2510.56245895", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.14681595"}, "hash": "10987406572109984613100346120412291665559288190818130870220754790572909272666034570100186552822837942040573318657334284849383630860042301251844687582907280", "id": "MD_1098740657210998461310034"}
|
PO_1127344509113063405540029
|
11273445091130634055400297038466631762917184074949254097768035106607920664389444008219447650226321055032469399490623329638612179405752554354824088976106888
| 2025-04-16T18:33:37
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -3.982096
|
[
[
0,
0,
0.503362
],
[
0,
0,
-0.503362
]
] |
[] | null | null | null | null | null | null | 0.503362
| 0.503362
| null |
CO_9984685199588236463072838
|
998468519958823646307283807062892781500175552434204494606483575364609257673773098935228367443601757396603149302014921902022627694148658103222212495878752
|
10248087436155607419482873633677186989611371493823669313733166619493301335312751652458789709567230761528312402784053586697455458783117838928647163602352930
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
2.283697849
]
] |
[
[
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_0"
] | null |
data/MD/9623/MD_3288667253466832860839623.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": "198", "NKDIM": "198", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "16200", "IRMAX": "1", "IRDMAX": "26730", "NGX": "30", "NGY": "30", "NGZ": "18", "NGXF": "60", "NGYF": "60", "NGZF": "36", "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": "2.337803", "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": "-15.30033008", "EATOM": "340.37256139", "EBANDS": "36.32835616", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8665", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "4", "IZMIN": "-5", "NGX": "60", "NGY": "60", "NGZ": "36", "PSCENC": "37.55941932", "TEWEN": "-423.54379740", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-19.86448652"}, "hash": "3288667253466832860839623368805436494529303762714770043575891573722143378073107163664063585366734506700741593157397988771199429088032264791449818460244666", "id": "MD_3288667253466832860839623"}
|
PO_1126510227929444982878484
|
11265102279294449828784843553780841396434474422895186930410146788080202030606423437975915200159716644072790049450660585271085250115920223444519006187911208
| 2025-04-16T20:48:22
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.675422
|
[
[
0.01391,
-0.002295,
-0.01056
],
[
-0.004968,
0.013193,
-0.01056
],
[
-0.008942,
-0.010899,
-0.01056
],
[
-0.008942,
0.010899,
0.01056
],
[
0.01391,
0.002295,
0.01056
],
[
-0.004968,
-0.013193,
0.01056
],
[
-0.203622,
0,
0
],
[
0.101811,
-0.176342,
0
],
[
0.101811,
0.176342,
0
]
] |
[] | null | null | null | null | null | null | 0.203622
| 0.079617
| null |
CO_2993391007805699627926596
|
299339100780569962792659683366804760559328350483771370969166948053254188014625525317674671728219728797680076427582042867460007082912894306111493131496991
|
856118483174757425359832575928919666743235084111853350300541603733373791145132582386550083171261386486816591680126129707232712155527426074674090709874149
|
[
[
7.7252264202,
0,
0
],
[
-3.8626132101,
6.6902423298,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
4.6904,
2.0701,
2.67561
],
[
3.58726,
3.02695,
1.21472
],
[
3.31018,
1.59319,
4.13649
],
[
-0.55244,
5.09706,
1.70704
],
[
0.82779,
4.62014,
3.16793
],
[
-0.27535,
3.66329,
0.24616
],
[
6.88203,
0,
0.73044
],
[
4.28421,
5.96001,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/8367/MD_3293916457772401601848367.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "7.7252264201", "NKPTS": "31", "NKDIM": "31", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "147456", "IRMAX": "1", "IRDMAX": "20706", "NGX": "64", "NGY": "64", "NGZ": "36", "NGXF": "128", "NGYF": "128", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.148368", "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": "-488.32206080", "EATOM": "2491.39919675", "EBANDS": "-220.49629406", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7159", "IVDW": "12", "IXMAX": "15", "IXMIN": "-15", "IYMAX": "15", "IYMIN": "-15", "IZMAX": "8", "IZMIN": "-9", "NGX": "128", "NGY": "128", "NGZ": "72", "PSCENC": "53.97793027", "TEWEN": "-2012.77851267", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "111.55195926"}, "hash": "329391645777240160184836708532465351056097155556213452904202898181791406420204022541118761194966996921853598032593137231020755133323593137440027592943267", "id": "MD_3293916457772401601848367"}
|
PO_1126586814420643961876411
|
11265868144206439618764116377814887837133482265132480489251078295592258501236050954947570175129877272955760297829037129642924613961287610925603448950523730
| 2025-04-16T20:34:36
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.624314
|
[
[
0.027941,
-0.003153,
-0.008146
],
[
-0.01124,
0.025775,
-0.008146
],
[
-0.016702,
-0.022621,
-0.008146
],
[
-0.016702,
0.022621,
0.008146
],
[
0.027941,
0.003153,
0.008146
],
[
-0.01124,
-0.025775,
0.008146
],
[
-0.183136,
0,
0
],
[
0.091568,
-0.158601,
0
],
[
0.091568,
0.158601,
0
]
] |
[] | null | null | null | null | null | null | 0.183136
| 0.080562
| null |
CO_2303303748063898376743777
|
2303303748063898376743777467788977544740492870029847804947696264475366679450510691758368245320357410249051987961479942725760219654172273010546623019664966
|
5848518739594361392274530807401059375699097665571024169173621176437378436377697247187301304921788781238998319462348682177277453142623800451551090913697134
|
[
[
7.9070213263,
0,
0
],
[
-3.9535106631,
6.8476813368,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
4.7813,
2.12258,
2.67561
],
[
3.67816,
3.07943,
1.21472
],
[
3.40107,
1.64566,
4.13649
],
[
-0.55244,
5.20202,
1.70704
],
[
0.82779,
4.7251,
3.16793
],
[
-0.27535,
3.76825,
0.24616
],
[
7.06383,
0,
0.73044
],
[
4.37511,
6.11745,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/0583/MD_5624388600220062059460583.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "7.9070213263", "NKPTS": "31", "NKDIM": "31", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "147456", "IRMAX": "1", "IRDMAX": "19774", "NGX": "64", "NGY": "64", "NGZ": "36", "NGXF": "128", "NGYF": "128", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.131775", "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": "-524.89746409", "EATOM": "2491.39919675", "EBANDS": "-239.59583096", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7341", "IVDW": "12", "IXMAX": "16", "IXMIN": "-16", "IYMAX": "15", "IYMIN": "-15", "IZMAX": "8", "IZMIN": "-9", "NGX": "128", "NGY": "128", "NGZ": "72", "PSCENC": "51.52438799", "TEWEN": "-1954.54033976", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "111.37941028"}, "hash": "5624388600220062059460583385401576823833250064799308810803705781915281413311844073071071641273715460915699152131669787997820963355606730845883079565727724", "id": "MD_5624388600220062059460583"}
|
PO_5848747455895817949312148
|
584874745589581794931214816245504241687988572595111164690010136430733440077819107399715938424086938297390501572929171174109006285402131989267559347733838
| 2025-04-16T21:57:13
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.53322
|
[
[
0,
0,
-0.286155
],
[
0,
0,
0.286155
]
] |
[] | null | null | null | null | null | null | 0.286155
| 0.286155
| null |
CO_2665030182560661547760689
|
2665030182560661547760689727219556016597604841220182121183323883428943027904491664069942466598739737090903530306681657649662137902506915452759552348439454
|
8097295514420164675810396080527147191861193848173966214375602088704892011784908199469273376799511153319721081653903514790867398499824668371177687012012895
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
2.9065245351
]
] |
[
[
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_0"
] | null |
data/MD/6442/MD_2497509790568170250626442.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": "146", "NKDIM": "146", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "21600", "IRMAX": "1", "IRDMAX": "27994", "NGX": "30", "NGY": "30", "NGZ": "24", "NGXF": "60", "NGYF": "60", "NGZF": "48", "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": "2.245701", "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": "-13.19593001", "EATOM": "340.37256139", "EBANDS": "14.89639741", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0579", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "5", "IZMIN": "-6", "NGX": "60", "NGY": "60", "NGZ": "48", "PSCENC": "29.51097232", "TEWEN": "-399.91774298", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-21.58433503"}, "hash": "2497509790568170250626442822031682559012510213932235713393315116199556467254191344457006315772838847927931154413109679035539848021223096868672608207384174", "id": "MD_2497509790568170250626442"}
|
PO_1131551726454535886552589
|
11315517264545358865525898776405773111347066683571194338745232615075886648568525726194478904672985721081201464849389533923318979544888581426537428168231828
| 2025-04-16T16:07:38
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -2.051148
|
[
[
0,
0,
1.794449
],
[
0,
0,
-1.794449
]
] |
[] | null | null | null | null | null | null | 1.794449
| 1.794449
| null |
CO_8792262334447019482466002
|
8792262334447019482466002321542091343904762385076874048872473899757893586243688476101989884530767539595581775234044861671827754770272716183591664835111001
|
5485699545459121285797745025388778480158713994535545620706847609417207525191642794589249476780940127633455086868254963940302016015909001734851064363233556
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
2.6947833337
]
] |
[
[
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_0"
] | null |
data/MD/3865/MD_5545449380432103559983865.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": "119", "NKDIM": "119", "NBANDS": "19", "NEDOS": "301", "NIONS": "2", "LDIM": "6", "LMDIM": "18", "NPLWV": "31104", "IRMAX": "1", "IRDMAX": "32403", "NGX": "36", "NGY": "36", "NGZ": "24", "NGXF": "72", "NGYF": "72", "NGZF": "48", "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": "2.572611", "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": "-892.97807548", "EATOM": "3918.40598987", "EBANDS": "-142.50901401", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9760", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "5", "IZMIN": "-5", "NGX": "72", "NGY": "72", "NGZ": "48", "PSCENC": "160.62024958", "TEWEN": "-3191.76328133", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "101.28132774"}, "hash": "5545449380432103559983865174660746255618035250193930287861797121419960315816682240996890964232770229850542186344121923371911145639690245613508700327424135", "id": "MD_5545449380432103559983865"}
|
PO_1132495956118276733790446
|
11324959561182767337904468692215464062233657876705971731067005554721952497419791201031575512180511859576150988259370222593804718062389900711669958946934197
| 2025-04-16T21:40:11
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.453142
|
[
[
0.804929,
0,
0
],
[
-0.402465,
0.697089,
0
],
[
-0.402465,
-0.697089,
0
]
] |
[] | null | null | null | null | null | null | 0.804929
| 0.804929
| null |
CO_2042079096257425461934388
|
2042079096257425461934388959809314192141189704005068373708423232039540793221028582087223213087712638330483749836577201669276322047254477976066935684661226
|
11107447371599989929702013407400427811406902673136935502504207665402615396115495446488898064055221249421800378310779205112167593816408836019094370853108764
|
[
[
3.5527442028,
0,
0
],
[
-1.7763721014,
3.0767667327,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
3.06434,
0.84594,
3.28671
],
[
1.28797,
2.23083,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_0"
] | null |
data/MD/0435/MD_4081959781616828956360435.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": "3.5527442027", "NKPTS": "94", "NKDIM": "94", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "31360", "IRMAX": "1", "IRDMAX": "25574", "NGX": "28", "NGY": "28", "NGZ": "40", "NGXF": "56", "NGYF": "56", "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": "2.272575", "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": "-41.44425023", "EATOM": "771.38392500", "EBANDS": "-1.25518934", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9325", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "9", "IZMIN": "-10", "NGX": "56", "NGY": "56", "NGZ": "80", "PSCENC": "58.23794951", "TEWEN": "-837.28068662", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "0.39203113"}, "hash": "4081959781616828956360435944285709219297306629094286370970200754384121267112951226156293227445865502703356638380939252189544727000344274318595116866087982", "id": "MD_4081959781616828956360435"}
|
PO_1132635141418696935024921
|
11326351414186969350249213515158666870556044003469880648918857205258946797612917341775416687841687187586276889164088386906914812143500375905327717257574121
| 2025-04-16T15:40:19
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -67.136489
|
[
[
-0.364366,
-0.364366,
0
],
[
-0.364366,
0.364366,
0
],
[
0.364366,
0.364366,
0
],
[
0.364366,
-0.364366,
0
],
[
-0.364366,
-0.364366,
0
],
[
-0.364366,
0.364366,
0
],
[
0.364366,
0.364366,
0
],
[
0.364366,
-0.364366,
0
],
[
-0.364366,
-0.364366,
0
],
[
-0.364366,
0.364366,
0
],
[
0.364366,
0.364366,
0
],
[
0.364366,
-0.364366,
0
],
[
-0.364366,
-0.364366,
0
],
[
-0.364366,
0.364366,
0
],
[
0.364366,
0.364366,
0
],
[
0.364366,
-0.364366,
0
]
] |
[] | null | null | null | null | null | null | 0.515291
| 0.515291
| null |
CO_6812163708546024177852262
|
6812163708546024177852262819645796330500771786130248087770593051212746257921626960096459925773321842546883018675610969925707900674995347064138108905768007
|
1745999242007632880179131796972290904121191814801240872911603487889777348258747803997263282886985135395639345527135897514639922848264106120707913435016448
|
[
[
8.1778559043,
0,
0
],
[
0,
8.1778559043,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
7.53748,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
7.53748,
0.31669
],
[
1.0906,
3.44855,
0.31669
],
[
1.0906,
4.72931,
0.95008
],
[
2.37136,
4.72931,
1.58347
],
[
2.37136,
3.44855,
2.21686
],
[
5.17953,
3.44855,
0.95008
],
[
5.17953,
4.72931,
0.31669
],
[
6.46029,
4.72931,
2.21686
],
[
6.46029,
3.44855,
1.58347
],
[
5.17953,
7.53748,
1.58347
],
[
5.17953,
0.64038,
2.21686
],
[
6.46029,
0.64038,
0.31669
],
[
6.46029,
7.53748,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_0"
] | null |
data/MD/0801/MD_2245824942019665851640801.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": "8.1778559043", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "98000", "IRMAX": "1", "IRDMAX": "7703", "NGX": "70", "NGY": "70", "NGZ": "20", "NGXF": "140", "NGYF": "140", "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": "2.481809", "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": "-2917.62329517", "EATOM": "6917.79168616", "EBANDS": "-901.67889181", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7602", "IVDW": "12", "IXMAX": "16", "IXMIN": "-16", "IYMAX": "16", "IYMIN": "-16", "IZMAX": "5", "IZMIN": "-5", "NGX": "140", "NGY": "140", "NGZ": "40", "PSCENC": "209.94406532", "TEWEN": "-3794.95634249", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "448.11056481"}, "hash": "2245824942019665851640801455162238516581515959739530877819525422297783092403069270501763877533154579578158060743730535634191901403692724472663121661028368", "id": "MD_2245824942019665851640801"}
|
PO_5866834254056926449775656
|
5866834254056926449775656033286795900774481091838135493299484493419800961062630848958635885285690245017264133126093751795272538061241539800242586449954097
| 2025-04-16T17:03:28
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -44.902113
|
[
[
0,
0.000222,
-0.003242
],
[
0,
0.000222,
0.003242
],
[
0,
-0.000222,
0.003242
],
[
0,
-0.000222,
-0.003242
],
[
0,
-0.000222,
-0.003242
],
[
0,
-0.000222,
0.003242
],
[
0,
0.000222,
0.003242
],
[
0,
0.000222,
-0.003242
]
] |
[] | null | null | null | null | null | null | 0.00325
| 0.00325
| null |
CO_3372366828055468080922889
|
3372366828055468080922889282907189881239437003958194368664421036951934301368468783243929589969442727384614513278242066212948622509376224640107592435577370
|
1148969090274630579696818006546477186275130873832456073330995006034700916359214614836967194706125033609086075330161002808673274083657198816334890816935265
|
[
[
-3.292183876,
0,
0
],
[
0,
0,
-4.4375271797
],
[
0,
-19.4499209545,
0
]
] |
[
[
0,
8.66565,
2.58657
],
[
1.64609,
8.66565,
4.06972
],
[
0,
10.78428,
1.85096
],
[
1.64609,
10.78428,
0.36781
],
[
0,
1.05932,
0.36781
],
[
1.64609,
1.05932,
1.85096
],
[
0,
18.39061,
4.06972
],
[
1.64609,
18.39061,
2.58657
]
] |
[
true,
true,
true
] |
P8
|
P
|
A
|
[
"P"
] |
[
1
] |
[
15,
15,
15,
15,
15,
15,
15,
15
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"P_1"
] | null |
data/MD/9613/MD_9710757317060394941959613.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": "161280", "IRMAX": "1", "IRDMAX": "17470", "NGX": "28", "NGY": "160", "NGZ": "36", "NGXF": "56", "NGYF": "320", "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": "1.967784", "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": "-1304.37910930", "EATOM": "1408.33923914", "EBANDS": "-209.99965898", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9244", "IVDW": "12", "IXMAX": "6", "IXMIN": "-7", "IYMAX": "38", "IYMIN": "-39", "IZMAX": "8", "IZMIN": "-9", "NGX": "56", "NGY": "320", "NGZ": "72", "PSCENC": "22.58213532", "TEWEN": "-52.64598898", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "28.65937833"}, "hash": "9710757317060394941959613058996806386807064525677011018669963262221048963795216812222589300318023566865598777219754435465422630574397862699846192018718072", "id": "MD_9710757317060394941959613"}
|
PO_1136938771363078016696469
|
11369387713630780166964699588254849592608178381097457228911566867265672680319936669193835695824030836527013061392625147186219361896546362886865944496694040
| 2025-04-16T15:45:08
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.706411
|
[
[
0.024646,
-0.003286,
0.000023
],
[
-0.009477,
0.022987,
0.000023
],
[
-0.015169,
-0.019701,
0.000023
],
[
-0.015169,
0.019701,
-0.000023
],
[
0.024646,
0.003286,
-0.000023
],
[
-0.009477,
-0.022987,
-0.000023
],
[
-0.033698,
0,
0
],
[
0.016849,
-0.029183,
0
],
[
0.016849,
0.029183,
0
]
] |
[] | null | null | null | null | null | null | 0.033698
| 0.027809
| null |
CO_1256924770740450392941908
|
12569247707404503929419083442027107398867295162265306464653160828914808105032700500989920948268881354029241608016144418545035077169197937350167498809925082
|
2153523290397805948240276245665004575543507504810376112596990483624251187961324877709170152557344048031703198910737190757255503627787854922097916823498897
|
[
[
10.6618253814,
0,
0
],
[
-5.3309126907,
9.233411631,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
6.1587,
2.91783,
2.67561
],
[
5.05556,
3.87468,
1.21472
],
[
4.77848,
2.44091,
4.13649
],
[
-0.55244,
6.7925,
1.70704
],
[
0.82779,
6.31558,
3.16793
],
[
-0.27535,
5.35874,
0.24616
],
[
9.81863,
0,
0.73044
],
[
-4.90932,
8.50318,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_2"
] | null |
data/MD/0005/MD_1312714571910519674630005.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "10.6618253814", "NKPTS": "23", "NKDIM": "23", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "291600", "IRMAX": "1", "IRDMAX": "21490", "NGX": "90", "NGY": "90", "NGZ": "36", "NGXF": "180", "NGYF": "180", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.929605", "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": "-1109.92976398", "EATOM": "2491.39919675", "EBANDS": "-421.91304730", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9742", "IVDW": "12", "IXMAX": "21", "IXMIN": "-21", "IYMAX": "21", "IYMIN": "-21", "IZMAX": "8", "IZMIN": "-9", "NGX": "180", "NGY": "180", "NGZ": "72", "PSCENC": "28.33841339", "TEWEN": "-1163.44553603", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "110.78399969"}, "hash": "13127145719105196746300054848862307933647641097153842872062755012821299196008773785098352380340820031565572173139748764155385402216383683461461743027144897", "id": "MD_1312714571910519674630005"}
|
PO_1135510267408445022986095
|
11355102674084450229860952031499224583695145427295107922656121523128974254007340478192621557191703741771493420023951802944755975882960062957352119113062430
| 2025-04-16T21:56:50
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.682165
|
[
[
-0.724234,
0,
0
],
[
0.362117,
-0.627205,
0
],
[
0.362117,
0.627205,
0
]
] |
[] | null | null | null | null | null | null | 0.724234
| 0.724234
| null |
CO_8736027739129220429166856
|
8736027739129220429166856623184396532991937002145920964143579228426511444857847206143445412071056616464736507298836529237604458356831302796969229383574678
|
12199319100784136947700886203939201311389383158647729772857074286226920985607596155424086361316820898238308729143406027548140340859866920883832078872926132
|
[
[
3.9251894076,
0,
0
],
[
-1.9625947038,
3.3993137416,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
2.77021,
0,
1.87468
],
[
2.54008,
2.39907,
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_0"
] | null |
data/MD/1146/MD_1241862877341991256441146.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": "3.9251894076", "NKPTS": "72", "NKDIM": "72", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "49152", "IRMAX": "1", "IRDMAX": "38292", "NGX": "32", "NGY": "32", "NGZ": "48", "NGXF": "64", "NGYF": "64", "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": "2.150568", "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": "-24.61900627", "EATOM": "669.81497512", "EBANDS": "64.25318415", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7657", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "7", "IYMIN": "-8", "IZMAX": "11", "IZMIN": "-11", "NGX": "64", "NGY": "64", "NGZ": "96", "PSCENC": "3.11497952", "TEWEN": "-753.64776790", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-81.86389844"}, "hash": "12418628773419912564411463040823762069997384457905743503081133317356534541075390740541028871547829575146759687752291997836320892468523040033198334923900342", "id": "MD_1241862877341991256441146"}
|
PO_5968307846319104930726545
|
5968307846319104930726545119756367439417235551685643007298953909890506396838775602392878837861777993342110848243676295058468787422845116581393428895938156
| 2025-04-16T17:06:57
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.751101
|
[
[
0,
0,
-0.085366
],
[
0,
0,
0.085366
]
] |
[] | null | null | null | null | null | null | 0.085366
| 0.085366
| null |
CO_1051331001700371215087564
|
10513310017003712150875642096451529187974979757391864692743884921744591780709516851720070905366549820582830622607877380711529715475652399611641086661446395
|
8479250008825718355251394140109561408586503467986030390560861252464088108522238852363695235685263244942900464370063714773210708530472231649927418747002951
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
6.0228899487
]
] |
[
[
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/0905/MD_1088541869730461482460905.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": "62", "NKDIM": "62", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "49152", "IRMAX": "1", "IRDMAX": "31864", "NGX": "32", "NGY": "32", "NGZ": "48", "NGXF": "64", "NGYF": "64", "NGZF": "96", "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": "1.905584", "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": "-49.09121320", "EATOM": "299.90238068", "EBANDS": "-13.39508414", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.2248", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "12", "IZMIN": "-12", "NGX": "64", "NGY": "64", "NGZ": "96", "PSCENC": "-2.76774472", "TEWEN": "-258.33214255", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-92.21769008"}, "hash": "10885418697304614824609056950643371271716800586582105374704688927878178534446802635848103515324861568209097002765318051762875522992746287899131311920932864", "id": "MD_1088541869730461482460905"}
|
PO_5978796747028285965805417
|
5978796747028285965805417538882030737800851428995455567615383920691666618333646622689741266409592611614317237371895476091672071963134929734850084862757730
| 2025-04-16T20:11:56
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.772802
|
[
[
-0.25295,
0,
0
],
[
0.126475,
-0.219061,
0
],
[
0.126475,
0.219061,
0
]
] |
[] | null | null | null | null | null | null | 0.25295
| 0.25295
| null |
CO_1100615435320232642014702
|
11006154353202326420147023563440364332820891964748291095487006746420839596878457511212061441060430983939870959238288056113201281949263998846535785477481922
|
9429824582854069616241180138457394436972159857265865010525195055572315464625485708757041392773055999693481482108751378968432140490474653647756868546828798
|
[
[
5.9095504854,
0,
0
],
[
-2.9547752427,
5.1178208453,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
4.75457,
0,
1.87468
],
[
3.53226,
4.11758,
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/6778/MD_1622850139095181729226778.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": "5.9095504854", "NKPTS": "40", "NKDIM": "40", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "110592", "IRMAX": "1", "IRDMAX": "38012", "NGX": "48", "NGY": "48", "NGZ": "48", "NGXF": "96", "NGYF": "96", "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": "1.876385", "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": "-128.60643243", "EATOM": "669.81497512", "EBANDS": "-67.48334496", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9007", "IVDW": "12", "IXMAX": "12", "IXMIN": "-12", "IYMAX": "11", "IYMIN": "-12", "IZMAX": "11", "IZMIN": "-11", "NGX": "96", "NGY": "96", "NGZ": "96", "PSCENC": "1.37425567", "TEWEN": "-514.73461656", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-84.74049784"}, "hash": "1622850139095181729226778196973419707707949510029598881455936601636650210864317024540880818429722218452282645491109173068878312465175607324009484425995271", "id": "MD_1622850139095181729226778"}
|
PO_1145251686198930022684946
|
11452516861989300226849464423198301067813873271761354073925360063976987087086380717030109980843174176939174050708286999319351905405213166369632764028320952
| 2025-04-16T16:06:20
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.36416
|
[
[
1.110788,
0,
0
],
[
-0.555394,
0.961971,
0
],
[
-0.555394,
-0.961971,
0
]
] |
[] | null | null | null | null | null | null | 1.110788
| 1.110788
| null |
CO_7648360324038697106151394
|
7648360324038697106151394913522754032547113418655146703163465350578785913970035884234681136175565013989098545193758698682900295068676426188643493266893027
|
2562511338079359677399094057333992665598816506033849747742035537130908227668530497101278635673703756768386823740686220516759963247242684382918180511335521
|
[
[
4.6295922319,
0,
0
],
[
-2.3147961159,
4.0093444819,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
4.01513,
1.06429,
3.9624
],
[
1.70033,
2.94506,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/7528/MD_3321921486051701351287528.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": "4.6295922318", "NKPTS": "50", "NKDIM": "50", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "76800", "IRMAX": "1", "IRDMAX": "25583", "NGX": "40", "NGY": "40", "NGZ": "48", "NGXF": "80", "NGYF": "80", "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": "2.374947", "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": "-1955.33732192", "EATOM": "6857.33265523", "EBANDS": "-710.39308014", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6926", "IVDW": "12", "IXMAX": "9", "IXMIN": "-9", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "11", "IZMIN": "-12", "NGX": "80", "NGY": "80", "NGZ": "96", "PSCENC": "188.15024247", "TEWEN": "-4660.65957554", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "123.49223969"}, "hash": "332192148605170135128752846661189881379498553337627190988521891801135139182535593041363494504688105566608562951387526491666865292973777756241684831147883", "id": "MD_3321921486051701351287528"}
|
PO_6010707915701835248867786
|
6010707915701835248867786310547216250565333496673456776483822192928715870134121461071164783906656057038224958804435145082523108028578542590655726788350988
| 2025-04-16T19:04:33
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -14.736487
|
[
[
0,
0.020044,
0.01235
],
[
0,
-0.020044,
-0.01235
],
[
0,
-0.020044,
0.01235
],
[
0,
0.020044,
-0.01235
],
[
0,
0.020044,
0.01235
],
[
0,
-0.020044,
-0.01235
],
[
0,
-0.020044,
0.01235
],
[
0,
0.020044,
-0.01235
]
] |
[] | null | null | null | null | null | null | 0.023543
| 0.023543
| null |
CO_1136259218177642176089347
|
11362592181776421760893475720276378675670536504676238110468981163663733182629413332600195921403086045748032256331704526697620554235752897804983361830048412
|
7742635788277563236653180424926199836497799005014951038850116202492118620030735637395999969881701094611421310445157740946749857354415768635551855581172388
|
[
[
0,
-4.6103720665,
0
],
[
-7.9142877818,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
3.95714,
3.17367,
1.2442
],
[
3.95714,
1.4367,
8.73117
],
[
3.95714,
3.74188,
6.23189
],
[
3.95714,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/0974/MD_8618261141245131143450974.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "24", "NKDIM": "24", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "204800", "IRMAX": "1", "IRDMAX": "36879", "NGX": "64", "NGY": "40", "NGZ": "80", "NGXF": "128", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.997146", "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": "-236.31131267", "EATOM": "2460.84217483", "EBANDS": "-141.90487041", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.4759", "IVDW": "12", "IXMAX": "15", "IXMIN": "-16", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "128", "NGY": "80", "NGZ": "160", "PSCENC": "35.31492893", "TEWEN": "-2221.50030948", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-523.24650221"}, "hash": "8618261141245131143450974464260787258475519737207857994342234338065854448372569030082501187070932356268278469404806582755414538945949056456428478292116212", "id": "MD_8618261141245131143450974"}
|
PO_6011603701311333714500453
|
6011603701311333714500453323843320844592369336893453428574413967181666156792461485526908351231118868883243710625310689499152455133082322959223786574115371
| 2025-04-16T21:30:02
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -5.628642
|
[
[
-0.289558,
0,
0
],
[
0.144779,
-0.250764,
0
],
[
0.144779,
0.250764,
0
]
] |
[] | null | null | null | null | null | null | 0.289558
| 0.289558
| null |
CO_1303968237537364742170614
|
13039682375373647421706144117935618562973173269543794165601361257716144621023140426402441405927145487614366644597447963700459479310542224125086510717234212
|
3817704169688187948626540137795117594846582987906771541774526043425352732813908534329007972454622595487633097263479058877714787339343992651647859420948025
|
[
[
3.5860667227,
0,
0
],
[
-1.7930333614,
3.1056248816,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
2.9716,
1.06429,
3.9624
],
[
1.17857,
2.04134,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_0"
] | null |
data/MD/6681/MD_2215959277224719915326681.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": "3.5860667227", "NKPTS": "84", "NKDIM": "84", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "43200", "IRMAX": "1", "IRDMAX": "23996", "NGX": "30", "NGY": "30", "NGZ": "48", "NGXF": "60", "NGYF": "60", "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": "2.586001", "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": "-1399.40976382", "EATOM": "6857.33265523", "EBANDS": "-413.76149296", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8294", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "11", "IZMIN": "-12", "NGX": "60", "NGY": "60", "NGZ": "96", "PSCENC": "313.58373746", "TEWEN": "-5628.60990686", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "128.12482448"}, "hash": "2215959277224719915326681983645062686261432854696446759647396113068343831277639327402540850566899486842335328549280200122174975088452189549545195992831143", "id": "MD_2215959277224719915326681"}
|
PO_1149735926873698862671780
|
114973592687369886267178063973912147595614346642752452752033681626080760321217266117499499104509125891350816991188740130980512768929767165448720572732255
| 2025-04-16T17:54:49
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.087337
|
[
[
0.25644,
0,
0
],
[
-0.12822,
0.222084,
0
],
[
-0.12822,
-0.222084,
0
]
] |
[] | null | null | null | null | null | null | 0.25644
| 0.25644
| null |
CO_9986682389963710060263522
|
9986682389963710060263522863899577531704529457711330786567973548788209414638170552498023928140235527125969375983043992175506776915860473515337734375462046
|
7131400107307273636721089907831328876068470996640156831737644987459836487985383614522614492995180904145863971029863285815653550061998845809618644841619145
|
[
[
6.3814525026,
0,
0
],
[
-3.1907262513,
5.5264999803,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
5.76699,
1.06429,
3.9624
],
[
2.57626,
4.46222,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/4463/MD_4080638417854579693484463.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": "6.3814525026", "NKPTS": "34", "NKDIM": "34", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "139968", "IRMAX": "1", "IRDMAX": "24547", "NGX": "54", "NGY": "54", "NGZ": "48", "NGXF": "108", "NGYF": "108", "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": "2.134003", "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": "-2925.76292931", "EATOM": "6857.33265523", "EBANDS": "-928.83939332", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6686", "IVDW": "12", "IXMAX": "13", "IXMIN": "-13", "IYMAX": "12", "IYMIN": "-13", "IZMAX": "11", "IZMIN": "-12", "NGX": "108", "NGY": "108", "NGZ": "96", "PSCENC": "99.02644341", "TEWEN": "-3381.02681319", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.04924936"}, "hash": "4080638417854579693484463610485224020142396729138911050718228704714350096164547480394934206098177083363990820398635612367109712202340514752030419167831626", "id": "MD_4080638417854579693484463"}
|
PO_6038872106980239858907560
|
6038872106980239858907560623129204233421987626768960692591511450138232374689644657379440546991686332218330207188320902933536176181743405841920042923075072
| 2025-04-16T16:03:49
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.150169
|
[
[
0,
0,
-0.670468
],
[
0,
0,
0.670468
]
] |
[] | null | null | null | null | null | null | 0.670468
| 0.670468
| null |
CO_1033602481175349077649138
|
10336024811753490776491387154382574879320327532749369872095885820330822247618492789954041826073464226381175559863256203532167306865525500206270259434280183
|
3336219697752277692930289910391280180535307635193295227399507074846295637939958288294181877334303847655819165275714945732333532299731047808460704413169922
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
3.1141334305
]
] |
[
[
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_0"
] | null |
data/MD/3498/MD_5325796223171432100213498.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": "146", "NKDIM": "146", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "25200", "IRMAX": "1", "IRDMAX": "30464", "NGX": "30", "NGY": "30", "NGZ": "28", "NGXF": "60", "NGYF": "60", "NGZF": "56", "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": "2.220026", "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": "-13.56076559", "EATOM": "340.37256139", "EBANDS": "8.85445248", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0576", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "6", "IZMIN": "-6", "NGX": "60", "NGY": "60", "NGZ": "56", "PSCENC": "27.54357417", "TEWEN": "-391.90599853", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-21.99259444"}, "hash": "5325796223171432100213498266850247892894456303213119179729468603039259311199937079112919155087806106753408772009833131664503198960056301160874013321348649", "id": "MD_5325796223171432100213498"}
|
PO_6070501970473800649988860
|
607050197047380064998886061084132843915654784417358379641777785329848604413390045621736406228740576544257254256775846358146872723897213369581746754643834
| 2025-04-16T21:22:14
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.492491
|
[
[
0.043542,
-0.00437,
-0.004683
],
[
-0.017987,
0.039893,
-0.004683
],
[
-0.025555,
-0.035524,
-0.004683
],
[
-0.025555,
0.035524,
0.004683
],
[
0.043542,
0.00437,
0.004683
],
[
-0.017987,
-0.039893,
0.004683
],
[
-0.148413,
0,
0
],
[
0.074207,
-0.12853,
0
],
[
0.074207,
0.12853,
0
]
] |
[] | null | null | null | null | null | null | 0.148414
| 0.078812
| null |
CO_1318645823374347430207344
|
13186458233743474302073448604152269306800713271599607187627716526369786328158685200808458940014288846203984677585784646493961882751225062207842901707840009
|
12763875186546822595980226152704186332920062131944628018187149938563685218683238528064139807473960430801634732206248900275953234554598430998103096774461344
|
[
[
8.2586144284,
0,
0
],
[
-4.1293072142,
7.1521698951,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
4.95709,
2.22408,
2.67561
],
[
3.85396,
3.18093,
1.21472
],
[
3.57687,
1.74716,
4.13649
],
[
-0.55244,
5.40501,
1.70704
],
[
0.82779,
4.92809,
3.16793
],
[
-0.27535,
3.97124,
0.24616
],
[
7.41542,
0,
0.73044
],
[
4.5509,
6.42194,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/4437/MD_3636882527158262328824437.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "8.2586144284", "NKPTS": "31", "NKDIM": "31", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "176400", "IRMAX": "1", "IRDMAX": "21665", "NGX": "70", "NGY": "70", "NGZ": "36", "NGXF": "140", "NGYF": "140", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.101083", "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": "-597.14103243", "EATOM": "2491.39919675", "EBANDS": "-273.11869717", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7944", "IVDW": "12", "IXMAX": "16", "IXMIN": "-16", "IYMAX": "16", "IYMIN": "-16", "IZMAX": "8", "IZMIN": "-9", "NGX": "140", "NGY": "140", "NGZ": "72", "PSCENC": "47.23068899", "TEWEN": "-1844.30732840", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "111.13858421"}, "hash": "3636882527158262328824437215324639587017366881781549258012444554528501089266457150927234631113138424593631158972708765666866004112412192039298383237639565", "id": "MD_3636882527158262328824437"}
|
PO_6082753804739814757389272
|
6082753804739814757389272778213583058656383643143758391652854697258323491698478840645759654932054995248778887382930395787587601028302584114006884014921170
| 2025-04-16T18:41:56
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -8.072716
|
[
[
0,
0,
-0.031678
],
[
0,
0,
0.031678
]
] |
[] | null | null | null | null | null | null | 0.031678
| 0.031678
| null |
CO_2473998103736845311485519
|
2473998103736845311485519646180371098629098704797891146267013927629286073538512857653744126646852759341862184165663821473591023655033898301427368513637342
|
12193993822485739322354091621898074375744240939377694887202471431932236985286975556433911989429236390091793800320322162423175919566064981947123650827023363
|
[
[
4.2764673233,
0,
0
],
[
-2.1382336617,
3.7035293404,
0
],
[
0,
0,
7.6352194454
]
] |
[
[
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/2384/MD_1106786167421921427852384.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": "82944", "IRMAX": "1", "IRDMAX": "30509", "NGX": "36", "NGY": "36", "NGZ": "64", "NGXF": "72", "NGYF": "72", "NGZF": "128", "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": "2.162674", "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": "-1934.02376868", "EATOM": "3918.40598987", "EBANDS": "-443.33945560", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0610", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "15", "IZMIN": "-15", "NGX": "72", "NGY": "72", "NGZ": "128", "PSCENC": "56.68949985", "TEWEN": "-1759.58585926", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "97.02820148"}, "hash": "11067861674219214278523846178802336480489130343911680005318276621810095135519265369974007090149233836517908742523073432198366407383036375584107597159851592", "id": "MD_1106786167421921427852384"}
|
PO_1153832167649661756263234
|
11538321676496617562632342941106929074472075006658676589826814112805522020901656016364694843750176830799367600630683985942628714910528174105464347690852534
| 2025-04-16T16:29:45
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.072881
|
[
[
0.943654,
0,
0
],
[
-0.471827,
0.817228,
0
],
[
-0.471827,
-0.817228,
0
]
] |
[] | null | null | null | null | null | null | 0.943654
| 0.943654
| null |
CO_6020869573420204114988699
|
6020869573420204114988699573115011454179432206553997501515198068596494742827581360560356945326189545282965627245383965974761572108944022302454155746363478
|
13379147278020197254005869883236204751384945904416694776978425991439466968133475623854692030163586734875247770752467830766775483587632612401513296774145595
|
[
[
5.0714641949,
0,
0
],
[
-2.5357320974,
4.3920168271,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
4.457,
1.06429,
3.9624
],
[
1.92127,
3.32773,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/5463/MD_1026949059816926152525463.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": "5.0714641949", "NKPTS": "50", "NKDIM": "50", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "84672", "IRMAX": "1", "IRDMAX": "23520", "NGX": "42", "NGY": "42", "NGZ": "48", "NGXF": "84", "NGYF": "84", "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": "2.303865", "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": "-2194.02704481", "EATOM": "6857.33265523", "EBANDS": "-788.04731807", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7882", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "11", "IZMIN": "-12", "NGX": "84", "NGY": "84", "NGZ": "96", "PSCENC": "156.79186873", "TEWEN": "-4312.69817512", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.70275341"}, "hash": "10269490598169261525254635881227847811229798117790761929910810822104621285340435849202781316578169038908528418613881996486892820120598356195028472592876299", "id": "MD_1026949059816926152525463"}
|
PO_6106276696485751992174558
|
6106276696485751992174558538401742785637617915493149704702624598771884481676743101490352273071038716536657365818691875628575023842973720493564048581104234
| 2025-04-16T15:43:44
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -11.359352
|
[
[
0.585313,
0,
0
],
[
-0.292657,
0.506896,
0
],
[
-0.292657,
-0.506896,
0
]
] |
[] | null | null | null | null | null | null | 0.585313
| 0.585313
| null |
CO_6372162511940847971790426
|
6372162511940847971790426035674701822928918049207337133219345410733676709836616986727411885628929017103414829225215984669191489988502006856416343763847786
|
2974887659544501297207039047131131320366737287068139586848573935227474931440890643174573503314915865506332619730152417540225852883104662023554486676590028
|
[
[
4.453600551,
0,
0
],
[
-2.2268002755,
3.8569312154,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
3.9652,
0.84594,
3.28671
],
[
1.7384,
3.01099,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_1"
] | null |
data/MD/6266/MD_1281289265549626767546266.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": "4.4536005509", "NKPTS": "69", "NKDIM": "69", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "51840", "IRMAX": "1", "IRDMAX": "26892", "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": "2.107669", "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": "-100.75091932", "EATOM": "771.38392500", "EBANDS": "-70.86089463", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8669", "IVDW": "12", "IXMAX": "9", "IXMIN": "-9", "IYMAX": "8", "IYMIN": "-9", "IZMAX": "9", "IZMIN": "-10", "NGX": "72", "NGY": "72", "NGZ": "80", "PSCENC": "37.06051333", "TEWEN": "-686.59302043", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-1.79673598"}, "hash": "12812892655496267675462667535668792325494310781298256232971851373256650995422298029530187310219574873132017842232690959476113588674885802247014649327765446", "id": "MD_1281289265549626767546266"}
|
PO_1157891994468601363952070
|
11578919944686013639520702465986826897551661300580806491967956285911492664521677530777554741920705924065970994431188512518607850439256223805168272968226479
| 2025-04-16T20:04:47
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -14.776499
|
[
[
0,
0.008643,
0.007157
],
[
0,
-0.008643,
-0.007157
],
[
0,
-0.008643,
0.007157
],
[
0,
0.008643,
-0.007157
],
[
0,
0.008643,
0.007157
],
[
0,
-0.008643,
-0.007157
],
[
0,
-0.008643,
0.007157
],
[
0,
0.008643,
-0.007157
]
] |
[] | null | null | null | null | null | null | 0.011222
| 0.011222
| null |
CO_1144446854639794403299991
|
11444468546397944032999917459254139415371388354348686714047182103660213589495717546340420151791022212828270569176782409188408718642158552130585211015374428
|
1483064043443836733379657099344727160196171565665240907349840394609385072966771235621389820927091793623347330594820473585860238421547785350677103654188332
|
[
[
0,
-4.6103720665,
0
],
[
-7.537416935,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
3.76871,
3.17367,
1.2442
],
[
3.76871,
1.4367,
8.73117
],
[
3.76871,
3.74188,
6.23189
],
[
3.76871,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/5281/MD_5147690126734814201945281.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "24", "NKDIM": "24", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "192000", "IRMAX": "1", "IRDMAX": "36306", "NGX": "60", "NGY": "40", "NGZ": "80", "NGXF": "120", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.013452", "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": "-211.21827369", "EATOM": "2460.84217483", "EBANDS": "-118.50607545", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.4748", "IVDW": "12", "IXMAX": "15", "IXMIN": "-15", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "120", "NGY": "80", "NGZ": "160", "PSCENC": "37.08067537", "TEWEN": "-2271.90396624", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-522.97035395"}, "hash": "5147690126734814201945281585836155872582768217460814824513882640683506549686273962216096252056416441795462553610329419295614671993083829268144697233110233", "id": "MD_5147690126734814201945281"}
|
PO_1158297020426796806762416
|
11582970204267968067624163467488497313227179325807583663409313429746219794653833058876980750879149931852090348861506799401201234981515372068624392150453123
| 2025-04-16T21:37:17
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.826272
|
[
[
0.032879,
-0.004467,
-0.0001
],
[
-0.012571,
0.030707,
-0.0001
],
[
-0.020308,
-0.026241,
-0.0001
],
[
-0.020308,
0.026241,
0.0001
],
[
0.032879,
0.004467,
0.0001
],
[
-0.012571,
-0.030707,
0.0001
],
[
-0.0479,
0,
0
],
[
0.02395,
-0.041483,
0
],
[
0.02395,
0.041483,
0
]
] |
[] | null | null | null | null | null | null | 0.0479
| 0.038088
| null |
CO_8001971536396753292232995
|
8001971536396753292232995190681965716914839680338625655809872609108015174910803187041164944338013392609024195459028326986095291278420038667606544747247802
|
10935410634900854505573817931318214354025656805509314395846721252065401208649066875394297178548473151756436390257015224639606881602066759593152496049840193
|
[
[
10.114695666,
0,
0
],
[
-5.057347833,
8.7595833983,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
5.88513,
2.75989,
2.67561
],
[
4.782,
3.71673,
1.21472
],
[
4.50491,
2.28297,
4.13649
],
[
-0.55244,
6.47662,
1.70704
],
[
0.82779,
5.9997,
3.16793
],
[
-0.27535,
5.04285,
0.24616
],
[
9.2715,
0,
0.73044
],
[
5.47895,
8.02935,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/8362/MD_8597984222016410714528362.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "10.1146956660", "NKPTS": "23", "NKDIM": "23", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "254016", "IRMAX": "1", "IRDMAX": "20807", "NGX": "84", "NGY": "84", "NGZ": "36", "NGXF": "168", "NGYF": "168", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.963789", "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": "-993.06297955", "EATOM": "2491.39919675", "EBANDS": "-397.02040049", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7655", "IVDW": "12", "IXMAX": "20", "IXMIN": "-20", "IYMAX": "20", "IYMIN": "-20", "IZMAX": "8", "IZMIN": "-9", "NGX": "168", "NGY": "168", "NGZ": "72", "PSCENC": "31.48712599", "TEWEN": "-1308.38252217", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "110.79071747"}, "hash": "8597984222016410714528362283874929430268800479235199400815753428199793365619955897594001131242889162622923108295046491232204412294791862459564201294966287", "id": "MD_8597984222016410714528362"}
|
PO_6155984542597822155782055
|
6155984542597822155782055985425694812142541075043012057589773146984492438808546729056599473733545336276448151121427641595204068628733297269576782204347620
| 2025-04-16T18:57:04
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.9478
|
[
[
0.173431,
0,
0
],
[
-0.086716,
0.150196,
0
],
[
-0.086716,
-0.150196,
0
]
] |
[] | null | null | null | null | null | null | 0.173432
| 0.173431
| null |
CO_1009707838684938989323515
|
10097078386849389893235152680073307729965964897309240222716438929920649258670508537135305225389496115532241782688425611378241974142517728134022172698229362
|
58067646773018038503478103102684003250969947532785216323889272081845477463825589918502300093088971869951706258781105635843898301926718139160094717774333
|
[
[
5.5365519607,
0,
0
],
[
-2.7682759803,
4.7947946473,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
5.04815,
0.84594,
3.28671
],
[
2.27987,
3.94885,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_1"
] | null |
data/MD/8208/MD_5290495514814804453368208.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": "5.5365519607", "NKPTS": "44", "NKDIM": "44", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "92160", "IRMAX": "1", "IRDMAX": "30905", "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": "1.960167", "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": "-198.45123361", "EATOM": "771.38392500", "EBANDS": "-116.40946590", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9093", "IVDW": "12", "IXMAX": "11", "IXMIN": "-11", "IYMAX": "11", "IYMIN": "-11", "IZMAX": "9", "IZMIN": "-10", "NGX": "96", "NGY": "96", "NGZ": "80", "PSCENC": "23.98033215", "TEWEN": "-529.70789166", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-2.30527513"}, "hash": "5290495514814804453368208515359247318932595019888018015762274726891716078113869604110869056134980560805770008649078792097188885178780274403243801405784415", "id": "MD_5290495514814804453368208"}
|
PO_1168866020054806529792953
|
11688660200548065297929535503209129325009939951173507624629323585323027562181374940091025050209488939515220082352993346582156543012507502148874157201192809
| 2025-04-16T21:30:02
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -13.942675
|
[
[
0,
0.036528,
0.02118
],
[
0,
-0.036528,
-0.02118
],
[
0,
-0.036528,
0.02118
],
[
0,
0.036528,
-0.02118
],
[
0,
0.036528,
0.02118
],
[
0,
-0.036528,
-0.02118
],
[
0,
-0.036528,
0.02118
],
[
0,
0.036528,
-0.02118
]
] |
[] | null | null | null | null | null | null | 0.042224
| 0.042224
| null |
CO_4803309550974860901945479
|
4803309550974860901945479611168765600676301603352415536875456179557224927147367680838880661159488116500576420658589537322224325939628601039726312875001495
|
13135671610308704525064820140628320395694913399748559016407259129332226418431891393270985767407014305677190554838723893516009227229595238586679641850726105
|
[
[
0,
4.6103720665,
0
],
[
0,
0,
-9.9753723145
],
[
-10.552383709,
0,
0
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
5.27619,
3.17367,
1.2442
],
[
5.27619,
1.4367,
8.73117
],
[
5.27619,
3.74188,
6.23189
],
[
5.27619,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/4243/MD_4444250427288084441314243.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "16", "NKDIM": "16", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "268800", "IRMAX": "1", "IRDMAX": "36306", "NGX": "84", "NGY": "40", "NGZ": "80", "NGXF": "168", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.903648", "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": "-452.43631903", "EATOM": "2460.84217483", "EBANDS": "-260.09114800", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7010", "IVDW": "12", "IXMAX": "21", "IXMIN": "-21", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "168", "NGY": "80", "NGZ": "160", "PSCENC": "26.48619669", "TEWEN": "-1877.84895727", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-523.80550457"}, "hash": "4444250427288084441314243802986215938167327742837255371468066348674588821498803737300666769106824991091296253692773452415010551550736566587160988743490045", "id": "MD_4444250427288084441314243"}
|
PO_6235112887238794033007204
|
6235112887238794033007204713846212130517947697391586154911844183910570797988458806055803691943139175281901734029743290341139841646697861042788307771029925
| 2025-04-16T21:17:32
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.874189
|
[
[
-0.388625,
-0.388625,
0
],
[
-0.388625,
0.388625,
0
],
[
0.388625,
0.388625,
0
],
[
0.388625,
-0.388625,
0
],
[
-0.388625,
-0.388625,
0
],
[
-0.388625,
0.388625,
0
],
[
0.388625,
0.388625,
0
],
[
0.388625,
-0.388625,
0
],
[
-0.388625,
-0.388625,
0
],
[
-0.388625,
0.388625,
0
],
[
0.388625,
0.388625,
0
],
[
0.388625,
-0.388625,
0
],
[
-0.388625,
-0.388625,
0
],
[
-0.388625,
0.388625,
0
],
[
0.388625,
0.388625,
0
],
[
0.388625,
-0.388625,
0
]
] |
[] | null | null | null | null | null | null | 0.549599
| 0.549599
| null |
CO_1152666725442075661805132
|
1152666725442075661805132906354112313220387695854914239765361128570349053175277784524229257148714752194335764303491713569321934706326700372875957299040344
|
13185087225051258765755226307460231231129609355073402073154383539861475526146053639421099664561705322284159802871416689987460520088192858599054727864533283
|
[
[
11.565234731,
0,
0
],
[
0,
11.565234731,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
10.92486,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
10.92486,
0.31669
],
[
1.0906,
5.14224,
0.31669
],
[
1.0906,
6.423,
0.95008
],
[
2.37136,
6.423,
1.58347
],
[
2.37136,
5.14224,
2.21686
],
[
6.87322,
5.14224,
0.95008
],
[
6.87322,
6.423,
0.31669
],
[
8.15398,
6.423,
2.21686
],
[
8.15398,
5.14224,
1.58347
],
[
6.87322,
10.92486,
1.58347
],
[
6.87322,
0.64038,
2.21686
],
[
8.15398,
0.64038,
0.31669
],
[
8.15398,
10.92486,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/7901/MD_2730080468898153236927901.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": "11.5652347310", "NKPTS": "21", "NKDIM": "21", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "184320", "IRMAX": "1", "IRDMAX": "7255", "NGX": "96", "NGY": "96", "NGZ": "20", "NGXF": "192", "NGYF": "192", "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": "2.211041", "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": "-6044.07989563", "EATOM": "6917.79168616", "EBANDS": "-1239.24952542", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6903", "IVDW": "12", "IXMAX": "23", "IXMIN": "-23", "IYMAX": "23", "IYMIN": "-23", "IZMAX": "5", "IZMIN": "-5", "NGX": "192", "NGY": "192", "NGZ": "40", "PSCENC": "104.97203266", "TEWEN": "-225.67985352", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.66151348"}, "hash": "2730080468898153236927901339747805439664565805787905007654791447663439979625035276013264020950170656838666369342648932713976932811989821461732356497648360", "id": "MD_2730080468898153236927901"}
|
PO_1171490987154011682344349
|
11714909871540116823443495121363885145901400262426482070841481458476758335856155480251112692425007320869328271407616833354934963917265623196305761776360747
| 2025-04-16T17:50:49
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.923814
|
[
[
-0.391201,
-0.391201,
0
],
[
-0.391201,
0.391201,
0
],
[
0.391201,
0.391201,
0
],
[
0.391201,
-0.391201,
0
],
[
-0.391201,
-0.391201,
0
],
[
-0.391201,
0.391201,
0
],
[
0.391201,
0.391201,
0
],
[
0.391201,
-0.391201,
0
],
[
-0.391201,
-0.391201,
0
],
[
-0.391201,
0.391201,
0
],
[
0.391201,
0.391201,
0
],
[
0.391201,
-0.391201,
0
],
[
-0.391201,
-0.391201,
0
],
[
-0.391201,
0.391201,
0
],
[
0.391201,
0.391201,
0
],
[
0.391201,
-0.391201,
0
]
] |
[] | null | null | null | null | null | null | 0.553242
| 0.553242
| null |
CO_7556104608879101166590034
|
7556104608879101166590034278813885243898693380299915280245686800676952366678221903517817880259075778067365541930888794355101901034433582823899303029004666
|
9732484687721784005760834644621189910072419006700287048155977192327996806442866728431481418123547776924362923295620654278427474819696024913403087860903651
|
[
[
10.9038078724,
0,
0
],
[
0,
10.9038078724,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
10.26343,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
10.26343,
0.31669
],
[
1.0906,
4.81152,
0.31669
],
[
1.0906,
6.09228,
0.95008
],
[
2.37136,
6.09228,
1.58347
],
[
2.37136,
4.81152,
2.21686
],
[
6.54251,
4.81152,
0.95008
],
[
6.54251,
6.09228,
0.31669
],
[
7.82326,
6.09228,
2.21686
],
[
7.82326,
4.81152,
1.58347
],
[
6.54251,
10.26343,
1.58347
],
[
6.54251,
0.64038,
2.21686
],
[
7.82326,
0.64038,
0.31669
],
[
7.82326,
10.26343,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/1342/MD_1297710018201233565381342.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": "10.9038078724", "NKPTS": "21", "NKDIM": "21", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "162000", "IRMAX": "1", "IRDMAX": "7176", "NGX": "90", "NGY": "90", "NGZ": "20", "NGXF": "180", "NGYF": "180", "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": "2.254873", "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": "-5450.75415142", "EATOM": "6917.79168616", "EBANDS": "-1197.37019916", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6294", "IVDW": "12", "IXMAX": "21", "IXMIN": "-22", "IYMAX": "21", "IYMIN": "-22", "IZMAX": "5", "IZMIN": "-5", "NGX": "180", "NGY": "180", "NGZ": "40", "PSCENC": "118.09353674", "TEWEN": "-874.01525757", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.65869133"}, "hash": "12977100182012335653813420013657806800292144617950803457892122823620349186638625595395344890037262645617371800972520398564061368252510147213581359113337376", "id": "MD_1297710018201233565381342"}
|
PO_1172471512380809247299009
|
11724715123808092472990094954952655932456618117783428650519044679937360581031807641736892998804053321763615407337356075487122416188473145849373984225009999
| 2025-04-16T16:55:04
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -3.264124
|
[
[
-0.917103,
0,
0
],
[
0.458552,
-0.794235,
0
],
[
0.458552,
0.794235,
0
]
] |
[] | null | null | null | null | null | null | 0.917104
| 0.917103
| null |
CO_1076130954369642779586240
|
10761309543696427795862400184365970715596089566066844913540635742966389022957846749889944677003134012064824500256932728798350980669382780704934625565102311
|
803806933321158865204350241690893818841394162393070476939654644969673284747679570737151682289096793738841138557463305176007654279285355599616640423228229
|
[
[
3.4333974906,
0,
0
],
[
-1.7166987453,
2.9734094481,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
2.81893,
1.06429,
3.9624
],
[
1.10223,
1.90913,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_0"
] | null |
data/MD/9718/MD_2483484372820243464869718.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": "3.4333974906", "NKPTS": "84", "NKDIM": "84", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "37632", "IRMAX": "1", "IRDMAX": "22813", "NGX": "28", "NGY": "28", "NGZ": "48", "NGXF": "56", "NGYF": "56", "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": "2.623776", "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": "-1313.19959753", "EATOM": "6857.33265523", "EBANDS": "-351.24913031", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7517", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "6", "IYMIN": "-7", "IZMAX": "11", "IZMIN": "-12", "NGX": "56", "NGY": "56", "NGZ": "96", "PSCENC": "342.09134995", "TEWEN": "-5801.53512305", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "129.27255643"}, "hash": "248348437282024346486971869277114222695140169357409686229316014059142688637350731196955999110113645658614492593410332657842568556376052354680854971517007", "id": "MD_2483484372820243464869718"}
|
PO_1172459208486205268741335
|
11724592084862052687413354696697125128344101234180000415834528732345465528894505077272851764771566743819919345049007599122397269528270868626923463794594167
| 2025-04-16T18:29:58
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -14.640167
|
[
[
0,
0.02694,
0.015804
],
[
0,
-0.02694,
-0.015804
],
[
0,
-0.02694,
0.015804
],
[
0,
0.02694,
-0.015804
],
[
0,
0.02694,
0.015804
],
[
0,
-0.02694,
-0.015804
],
[
0,
-0.02694,
0.015804
],
[
0,
0.02694,
-0.015804
]
] |
[] | null | null | null | null | null | null | 0.031233
| 0.031233
| null |
CO_9079383659301887727776736
|
9079383659301887727776736637542520112984909874141607685846326297241638585698271104152304485564304151261205624397009567306538707086033983686664939180743901
|
12922661882529256685379791292394157577975681606701278299570496657270562853838148161785043681537065872232232931871561555840444483600212074029386257464592915
|
[
[
0,
-4.6103720665,
0
],
[
-8.2911586285,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
4.14558,
3.17367,
1.2442
],
[
4.14558,
1.4367,
8.73117
],
[
4.14558,
3.74188,
6.23189
],
[
4.14558,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/8376/MD_1223984559951734029388376.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "24", "NKDIM": "24", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "224000", "IRMAX": "1", "IRDMAX": "38494", "NGX": "70", "NGY": "40", "NGZ": "80", "NGXF": "140", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.981721", "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": "-263.09963019", "EATOM": "2460.84217483", "EBANDS": "-163.23183020", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.4721", "IVDW": "12", "IXMAX": "16", "IXMIN": "-17", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "140", "NGY": "80", "NGZ": "160", "PSCENC": "33.70970488", "TEWEN": "-2171.64295656", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-523.44289102"}, "hash": "12239845599517340293883769586435064812815962814787944972195602122223146469196774006015937327542430817365149737066440627683428896028047231167377084385161477", "id": "MD_1223984559951734029388376"}
|
PO_6274529900874904307192358
|
6274529900874904307192358230542701021423620618849330567260166839682113825377926642452398488828937024515105499394675410109827769435916269249443332492691960
| 2025-04-16T16:31:50
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -67.184122
|
[
[
-0.385816,
-0.385816,
0
],
[
-0.385816,
0.385816,
0
],
[
0.385816,
0.385816,
0
],
[
0.385816,
-0.385816,
0
],
[
-0.385816,
-0.385816,
0
],
[
-0.385816,
0.385816,
0
],
[
0.385816,
0.385816,
0
],
[
0.385816,
-0.385816,
0
],
[
-0.385816,
-0.385816,
0
],
[
-0.385816,
0.385816,
0
],
[
0.385816,
0.385816,
0
],
[
0.385816,
-0.385816,
0
],
[
-0.385816,
-0.385816,
0
],
[
-0.385816,
0.385816,
0
],
[
0.385816,
0.385816,
0
],
[
0.385816,
-0.385816,
0
]
] |
[] | null | null | null | null | null | null | 0.545626
| 0.545626
| null |
CO_3681103650213608823259263
|
3681103650213608823259263967090282632440057346250667059474008718015113621052066534469255649518398928830766765805981101981932872210099924589302253543790078
|
12163861325506456164040590063858162371722524900751712645577088964268192002741371823687653982222055139262827419447663541707616671659118864038814492945395197
|
[
[
8.6202170114,
0,
0
],
[
0,
8.6202170114,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
7.97984,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
7.97984,
0.31669
],
[
1.0906,
3.66973,
0.31669
],
[
1.0906,
4.95049,
0.95008
],
[
2.37136,
4.95049,
1.58347
],
[
2.37136,
3.66973,
2.21686
],
[
5.40071,
3.66973,
0.95008
],
[
5.40071,
4.95049,
0.31669
],
[
6.68147,
4.95049,
2.21686
],
[
6.68147,
3.66973,
1.58347
],
[
5.40071,
7.97984,
1.58347
],
[
5.40071,
0.64038,
2.21686
],
[
6.68147,
0.64038,
0.31669
],
[
6.68147,
7.97984,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/2149/MD_1131483086526715664412149.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": "8.6202170114", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "98000", "IRMAX": "1", "IRDMAX": "6952", "NGX": "70", "NGY": "70", "NGZ": "20", "NGXF": "140", "NGYF": "140", "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": "2.438609", "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": "-3327.42971155", "EATOM": "6917.79168616", "EBANDS": "-969.67659332", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7556", "IVDW": "12", "IXMAX": "17", "IXMIN": "-17", "IYMAX": "17", "IYMIN": "-17", "IZMAX": "5", "IZMIN": "-5", "NGX": "140", "NGY": "140", "NGZ": "40", "PSCENC": "188.94965879", "TEWEN": "-3296.06643198", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.87130053"}, "hash": "11314830865267156644121498885152101129766400953150316746855183792303199425030473419828955414352842545311163552433096423420019702975891382871859498602469696", "id": "MD_1131483086526715664412149"}
|
PO_1174824886546745258847636
|
11748248865467452588476366492613786215829259330521853341750098785553624272634156264007195022786481057050689788627434924574515768345589557412142400524924277
| 2025-04-16T16:32:30
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.22658
|
[
[
0.525982,
0,
0
],
[
-0.262991,
0.455514,
0
],
[
-0.262991,
-0.455514,
0
]
] |
[] | null | null | null | null | null | null | 0.525982
| 0.525982
| null |
CO_3413890098962346998014099
|
341389009896234699801409949519259021757547919602114276831436243923449131625496677572786103369723325533909623705540095599280588715999952281590626444947689
|
9455415176881160160732838943456388127818453100220403852027484899244051694157316855427121453700804621350341272173876794081759026168275766990125317003874548
|
[
[
4.0093444819,
0,
0
],
[
-2.004672241,
3.4721941739,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
3.39488,
1.06429,
3.9624
],
[
1.39021,
2.40791,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_0"
] | null |
data/MD/8395/MD_1215011398498141190148395.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": "4.0093444819", "NKPTS": "72", "NKDIM": "72", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "49152", "IRMAX": "1", "IRDMAX": "21860", "NGX": "32", "NGY": "32", "NGZ": "48", "NGXF": "64", "NGYF": "64", "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": "2.491592", "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": "-1627.80053628", "EATOM": "6857.33265523", "EBANDS": "-557.80325537", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7147", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "11", "IZMIN": "-12", "NGX": "64", "NGY": "64", "NGZ": "96", "PSCENC": "250.86698997", "TEWEN": "-5200.65089761", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "125.65110575"}, "hash": "12150113984981411901483957153373602573216608496027808366845061529254991884097302194887828791559679575522463084267363264374484438240773487083500792079641790", "id": "MD_1215011398498141190148395"}
|
PO_1182614188805302331083218
|
11826141888053023310832186264127097540685973786034410743609477640018992918035311181083851367025833669541913428044756776965705908477892039584286007228979731
| 2025-04-16T17:29:10
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.217057
|
[
[
0.048981,
-0.005586,
-0.001472
],
[
-0.019653,
0.045212,
-0.001472
],
[
-0.029328,
-0.039626,
-0.001472
],
[
-0.029328,
0.039626,
0.001472
],
[
0.048981,
0.005586,
0.001472
],
[
-0.019653,
-0.045212,
0.001472
],
[
-0.099214,
0,
0
],
[
0.049607,
-0.085922,
0
],
[
0.049607,
0.085922,
0
]
] |
[] | null | null | null | null | null | null | 0.099214
| 0.065952
| null |
CO_5993639272550559409263792
|
5993639272550559409263792919383581676270216951685717666677072914035256299360022395170925964730750214985913072188059541078794476632882243251647904912616765
|
5392969843425174496586110689722756217200057464133611101048433248457381015019499314521398843406103759368008851125010562190812412543989123827319738086646261
|
[
[
8.9203231065,
0,
0
],
[
-4.4601615532,
7.7252264202,
0
],
[
0,
0,
4.3826508522
]
] |
[
[
5.28795,
2.4151,
2.67561
],
[
4.18481,
3.37195,
1.21472
],
[
3.90773,
1.93818,
4.13649
],
[
-0.55244,
5.78705,
1.70704
],
[
0.82779,
5.31013,
3.16793
],
[
-0.27535,
4.35328,
0.24616
],
[
8.07713,
0,
0.73044
],
[
4.88176,
6.995,
3.65221
],
[
0.4216,
0.73023,
2.19133
]
] |
[
true,
true,
true
] |
S9
|
S
|
A
|
[
"S"
] |
[
1
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 1
| 0
|
[
0,
0,
0
] |
[
"S_1"
] | null |
data/MD/6665/MD_1205248308492578987136665.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE S 06Sep2000", "VRHFIN": "S", "LEXCH": "8", "EATOM": "-276.8230", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.500", "POMASS": "32.07", "ZVAL": "6.00", "RCORE": "1.900", "RWIGS": "-1.00", "ENMAX": "258.689", "ENMIN": {"value": 194.016, "units": "eV"}, "ICORE": "2", "LCOR": "T", "LPAW": "T", "EAUG": "335.092", "DEXC": "0.000", "RMAX": "1.942", "RAUG": "1.300", "RDEP": "1.954", "RDEPT": "1.744", "L": "1", "LMAX": "4", "LMMAX": "8", "ALAT": "8.9203231065", "NKPTS": "23", "NKDIM": "23", "NBANDS": "32", "NEDOS": "301", "NIONS": "9", "LDIM": "4", "LMDIM": "8", "NPLWV": "186624", "IRMAX": "1", "IRDMAX": "19665", "NGX": "72", "NGY": "72", "NGZ": "36", "NGXF": "144", "NGYF": "144", "NGZF": "72", "SYSTEM": "As", "POSCAR": "Sulfur", "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": 335.1, "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": "54.0000", "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": "0.78E-08", "DEPER": "0.30", "TIME": "0.40", "A": "2.047790", "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": "-736.74838045", "EATOM": "2491.39919675", "EBANDS": "-326.04465769", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7905", "IVDW": "12", "IXMAX": "18", "IXMIN": "-18", "IYMAX": "17", "IYMIN": "-18", "IZMAX": "8", "IZMIN": "-9", "NGX": "144", "NGY": "144", "NGZ": "72", "PSCENC": "40.48344770", "TEWEN": "-1644.82083456", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "110.90310943"}, "hash": "12052483084925789871366652889911239739693739980114760265517852289053175759527086438980795767777859569382046275557290498573766127608642132151650202309863378", "id": "MD_1205248308492578987136665"}
|
PO_6349419865973479468751831
|
6349419865973479468751831471401418268906097987306358722818905670173909014579776539446732623670050960305742494926576735454173289702639724023667291591860813
| 2025-04-16T19:57:19
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.011123
|
[
[
-0.429127,
0,
0
],
[
0.214563,
-0.371635,
0
],
[
0.214563,
0.371635,
0
]
] |
[] | null | null | null | null | null | null | 0.429127
| 0.429127
| null |
CO_1863350882804778528995802
|
1863350882804778528995802414315879146656695629452954001546707954789048082980847748105339438324740248501014356560646966145279262426671278364490541737035239
|
3224262431718068486165205788458713209306639948417533991093148108273914786638955489479414857659458767580362742016359107902476203663709108765399642585892134
|
[
[
5.4577543897,
0,
0
],
[
-2.7288771948,
4.7265539491,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
4.30278,
0,
1.87468
],
[
3.30637,
3.72631,
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/7086/MD_1822554951544908513747086.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": "5.4577543897", "NKPTS": "40", "NKDIM": "40", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "110592", "IRMAX": "1", "IRDMAX": "44531", "NGX": "48", "NGY": "48", "NGZ": "48", "NGXF": "96", "NGYF": "96", "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": "1.926794", "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": "-98.46234054", "EATOM": "669.81497512", "EBANDS": "-48.86107957", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8697", "IVDW": "12", "IXMAX": "11", "IXMIN": "-11", "IYMAX": "10", "IYMIN": "-11", "IZMAX": "11", "IZMIN": "-11", "NGX": "96", "NGY": "96", "NGZ": "96", "PSCENC": "1.61119630", "TEWEN": "-563.95613045", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-84.60590029"}, "hash": "1822554951544908513747086285797193986193830546798295416962063966986484806686860354268009659005879328611286414645168725360744072574614131650670832774287557", "id": "MD_1822554951544908513747086"}
|
PO_6459396060759878831997339
|
6459396060759878831997339070544555481731455001033675743846537746122840286315711126625846247381831367325270681590064538457022790322641769024306397731283671
| 2025-04-16T21:09:01
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -11.274603
|
[
[
0.877782,
0,
0
],
[
-0.438891,
0.760181,
0
],
[
-0.438891,
-0.760181,
0
]
] |
[] | null | null | null | null | null | null | 0.877782
| 0.877782
| null |
CO_3567159650555113763656349
|
3567159650555113763656349666528690443371664437516388575699997396929724505162749434343447282464624768265197451447000493828233382347115676920091461439220357
|
7434322107680503847876307028538102963874830975354051724102897802341884844816773424741481013457191914133748073343827992555954018565321655752228609503597376
|
[
[
3.9149334358,
0,
0
],
[
-1.9574667179,
3.3904318095,
0
],
[
0,
0,
4.9300642014
]
] |
[
[
0.97681,
0,
1.64335
],
[
3.42653,
0.84594,
3.28671
],
[
1.46906,
2.54449,
0
]
] |
[
true,
true,
true
] |
Se3
|
Se
|
A
|
[
"Se"
] |
[
1
] |
[
34,
34,
34
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Se_0"
] | null |
data/MD/5913/MD_5488381623541083698825913.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": "3.9149334358", "NKPTS": "80", "NKDIM": "80", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "40960", "IRMAX": "1", "IRDMAX": "27493", "NGX": "32", "NGY": "32", "NGZ": "40", "NGXF": "64", "NGYF": "64", "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": "2.200213", "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": "-61.88281933", "EATOM": "771.38392500", "EBANDS": "-34.19378609", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8460", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "7", "IYMIN": "-8", "IZMAX": "9", "IZMIN": "-10", "NGX": "64", "NGY": "64", "NGZ": "80", "PSCENC": "47.96066431", "TEWEN": "-773.58551554", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-0.83298138"}, "hash": "5488381623541083698825913337460201733937859332862871108568620726180772067958675744200534994397314128766883659586291615728654924579574915116067905197258391", "id": "MD_5488381623541083698825913"}
|
PO_6501404141383783565908653
|
6501404141383783565908653311694675978240760196295700149402645903279166302627630202990910030582696964951434563803082740438363347229437594295246073671216347
| 2025-04-16T18:04:40
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -3.757986
|
[
[
0,
0,
1.552403
],
[
0,
0,
-1.552403
]
] |
[] | null | null | null | null | null | null | 1.552403
| 1.552403
| null |
CO_6783776298096486410899767
|
678377629809648641089976751035454155453401573207550252503268901274277563377674762541116011886071493512440060935962705707588507285723681698310474037726082
|
7376568626711526989190104216628044640230427807233290047739655984330183931585621606158590167528897825336796944786941093495414213666281307435491486124908856
|
[
[
4.063700676,
0,
0
],
[
-2.031850338,
3.5192680188,
0
],
[
0,
0,
2.6768399772
]
] |
[
[
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/4712/MD_3513868421682746489454712.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": "119", "NKDIM": "119", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "24576", "IRMAX": "1", "IRDMAX": "35822", "NGX": "32", "NGY": "32", "NGZ": "24", "NGXF": "64", "NGYF": "64", "NGZF": "48", "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": "2.181349", "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": "-12.04254038", "EATOM": "299.90238068", "EBANDS": "68.24142656", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.8997", "IVDW": "12", "IXMAX": "8", "IXMIN": "-8", "IYMAX": "8", "IYMIN": "-8", "IZMAX": "5", "IZMIN": "-5", "NGX": "64", "NGY": "64", "NGZ": "48", "PSCENC": "-6.22742561", "TEWEN": "-369.86458654", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-89.39038461"}, "hash": "3513868421682746489454712186799881793805483970734949355168995081868775881806840393348231520522057405449365238202364856072931356089224572729479607971982232", "id": "MD_3513868421682746489454712"}
|
PO_1198301778403423002859393
|
11983017784034230028593932854729925964591138058959642999481280320910076061869436062140170599794082387979465369440013671472629219028229661121199707185852692
| 2025-04-16T17:47:41
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -67.175026
|
[
[
-0.390744,
-0.390744,
0
],
[
-0.390744,
0.390744,
0
],
[
0.390744,
0.390744,
0
],
[
0.390744,
-0.390744,
0
],
[
-0.390744,
-0.390744,
0
],
[
-0.390744,
0.390744,
0
],
[
0.390744,
0.390744,
0
],
[
0.390744,
-0.390744,
0
],
[
-0.390744,
-0.390744,
0
],
[
-0.390744,
0.390744,
0
],
[
0.390744,
0.390744,
0
],
[
0.390744,
-0.390744,
0
],
[
-0.390744,
-0.390744,
0
],
[
-0.390744,
0.390744,
0
],
[
0.390744,
0.390744,
0
],
[
0.390744,
-0.390744,
0
]
] |
[] | null | null | null | null | null | null | 0.552595
| 0.552595
| null |
CO_1310538036480894640824471
|
13105380364808946408244712396678859813902658878875591238384283703888599068845982980598091617710049809546785915901806605009687948886613595719987827549107703
|
11380646281386316724002617394822207611284975675504560221746619591540618323521021826923488579758729715428624490033779604930892787377038217280449923645618338
|
[
[
8.8330939308,
0,
0
],
[
0,
8.8330939308,
0
],
[
0,
0,
2.5335526466
]
] |
[
[
1.0906,
8.19271,
2.21686
],
[
1.0906,
0.64038,
1.58347
],
[
2.37136,
0.64038,
0.95008
],
[
2.37136,
8.19271,
0.31669
],
[
1.0906,
3.77617,
0.31669
],
[
1.0906,
5.05693,
0.95008
],
[
2.37136,
5.05693,
1.58347
],
[
2.37136,
3.77617,
2.21686
],
[
5.50715,
3.77617,
0.95008
],
[
5.50715,
5.05693,
0.31669
],
[
6.78791,
5.05693,
2.21686
],
[
6.78791,
3.77617,
1.58347
],
[
5.50715,
8.19271,
1.58347
],
[
5.50715,
0.64038,
2.21686
],
[
6.78791,
0.64038,
0.31669
],
[
6.78791,
8.19271,
0.95008
]
] |
[
true,
true,
true
] |
O16
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"O_1"
] | null |
data/MD/1133/MD_1247872779457301484961133.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": "8.8330939308", "NKPTS": "42", "NKDIM": "42", "NBANDS": "57", "NEDOS": "301", "NIONS": "16", "LDIM": "4", "LMDIM": "8", "NPLWV": "103680", "IRMAX": "1", "IRDMAX": "7003", "NGX": "72", "NGY": "72", "NGZ": "20", "NGXF": "144", "NGYF": "144", "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": "2.418859", "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": "-3526.44610232", "EATOM": "6917.79168616", "EBANDS": "-998.73947897", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7630", "IVDW": "12", "IXMAX": "17", "IXMIN": "-18", "IYMAX": "17", "IYMIN": "-18", "IZMAX": "5", "IZMIN": "-5", "NGX": "144", "NGY": "144", "NGZ": "40", "PSCENC": "179.95205599", "TEWEN": "-3058.95490717", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "447.80298916"}, "hash": "12478727794573014849611332067833415409019905544403678035118148110419975267595199939779078682882083745221762752635517816696009483634297269081243354063083074", "id": "MD_1247872779457301484961133"}
|
PO_6523542334755460110530751
|
6523542334755460110530751493551404402904340845189075340981936593203330523857957303126633441004745242771168078047743945834065708633436223994594118623875601
| 2025-04-16T21:23:51
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.974618
|
[
[
0.875703,
0,
0
],
[
-0.437852,
0.758381,
0
],
[
-0.437852,
-0.758381,
0
]
] |
[] | null | null | null | null | null | null | 0.875703
| 0.875703
| null |
CO_1129844061772010245764348
|
11298440617720102457643484605800691544257472998128153440605103454873819388026411164477776734088780097447503073759203425059591511803076228424779571088761944
|
7135381624569354824181445423002885962600349161091538233901942423752572024835428755816407988929929560845223612175808824666090444737981258065865042721366820
|
[
[
5.1760414693,
0,
0
],
[
-2.5880207346,
4.4825834034,
0
],
[
0,
0,
5.9436030388
]
] |
[
[
1.22893,
0,
1.9812
],
[
4.56158,
1.06429,
3.9624
],
[
1.97356,
3.4183,
0
]
] |
[
true,
true,
true
] |
Po3
|
Po
|
A
|
[
"Po"
] |
[
1
] |
[
84,
84,
84
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"Po_1"
] | null |
data/MD/8502/MD_8718237070261094770238502.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": "5.1760414693", "NKPTS": "40", "NKDIM": "40", "NBANDS": "28", "NEDOS": "301", "NIONS": "3", "LDIM": "6", "LMDIM": "18", "NPLWV": "84672", "IRMAX": "1", "IRDMAX": "22587", "NGX": "42", "NGY": "42", "NGZ": "48", "NGXF": "84", "NGYF": "84", "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": "2.288243", "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": "-2251.40142461", "EATOM": "6857.33265523", "EBANDS": "-803.52519520", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6869", "IVDW": "12", "IXMAX": "10", "IXMIN": "-10", "IYMAX": "10", "IYMIN": "-10", "IZMAX": "11", "IZMIN": "-12", "NGX": "84", "NGY": "84", "NGZ": "96", "PSCENC": "150.52019398", "TEWEN": "-4233.43600062", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "122.57890413"}, "hash": "8718237070261094770238502455956074837867621146997276435707455724533011160606206857665346797420394772005365195242742890530725188380736052042949520317972877", "id": "MD_8718237070261094770238502"}
|
PO_1201196571673940473936405
|
12011965716739404739364054464133804251757109023259321242316714759704452803437349688478582411848692540595596449165512103668210593543609303072375898241596849
| 2025-04-16T21:29:37
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -10.505628
|
[
[
-0.920184,
0,
0
],
[
0.460092,
-0.796903,
0
],
[
0.460092,
0.796903,
0
]
] |
[] | null | null | null | null | null | null | 0.920184
| 0.920184
| null |
CO_1624589795770336380146336
|
1624589795770336380146336049965841840673679079674393549570175588787204177968078003508667241648354691216456718988248016901686080087341060562271560826728755
|
4713734517598097995478345419496048403982313751956326906601900722426308383277249186064248426838593236253299924641631346611480063983316464098812653474024784
|
[
[
4.6443467398,
0,
0
],
[
-2.3221733699,
4.0221222606,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
3.48937,
0,
1.87468
],
[
2.89966,
3.02188,
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/6144/MD_1108051485456425215236144.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": "4.6443467398", "NKPTS": "50", "NKDIM": "50", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "76800", "IRMAX": "1", "IRDMAX": "42713", "NGX": "40", "NGY": "40", "NGZ": "48", "NGXF": "80", "NGYF": "80", "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": "2.033286", "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": "-52.36779497", "EATOM": "669.81497512", "EBANDS": "-1.40582467", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.6878", "IVDW": "12", "IXMAX": "9", "IXMIN": "-9", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "11", "IZMIN": "-11", "NGX": "80", "NGY": "80", "NGZ": "96", "PSCENC": "2.22498537", "TEWEN": "-658.97951713", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-83.81341989"}, "hash": "11080514854564252152361446188586304269020490454139983250400956249602506377861013414570950786522350969876649556036092603340011515664176455518308979707486227", "id": "MD_1108051485456425215236144"}
|
PO_6568280615196923968723020
|
6568280615196923968723020705134987361378117855778295159657402968108300195670396946333109596454673966225822642257495967914202098395048406113670911803183916
| 2025-04-16T21:37:17
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -4.924169
|
[
[
0.362537,
0,
0
],
[
-0.181268,
0.313966,
0
],
[
-0.181268,
-0.313966,
0
]
] |
[] | null | null | null | null | null | null | 0.362537
| 0.362537
| null |
CO_9579921542172138457670082
|
9579921542172138457670082691879916908231615439020056328297924406179245674332574318602936510552224022399118493068642888696252999194544040019026251948219810
|
10827318778212797279715441754561477200646865399738011923724036107474555078357412755781564201736356867790252024939945814892423115887019197603502362495897046
|
[
[
3.3613313904,
0,
0
],
[
-1.6806656952,
2.9109983746,
0
],
[
0,
0,
5.6240534782
]
] |
[
[
2.20635,
0,
1.87468
],
[
2.25815,
1.91076,
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_0"
] | null |
data/MD/1366/MD_1376463900144403309441366.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": "3.3613313904", "NKPTS": "84", "NKDIM": "84", "NBANDS": "13", "NEDOS": "301", "NIONS": "3", "LDIM": "5", "LMDIM": "13", "NPLWV": "37632", "IRMAX": "1", "IRDMAX": "39969", "NGX": "28", "NGY": "28", "NGZ": "48", "NGXF": "56", "NGYF": "56", "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": "2.264660", "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": "-11.13701410", "EATOM": "669.81497512", "EBANDS": "141.31593726", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.7555", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "6", "IYMIN": "-6", "IZMAX": "11", "IZMIN": "-11", "NGX": "56", "NGY": "56", "NGZ": "96", "PSCENC": "4.24769934", "TEWEN": "-842.07028621", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-79.07645107"}, "hash": "1376463900144403309441366268849662731965329663617365541046181849034690178985716486799392410461035529761031150521745571528939287701741794564183632308531961", "id": "MD_1376463900144403309441366"}
|
PO_6550711827389344360749011
|
6550711827389344360749011565770337920773955087201926575259129542193716938074966987061606943676385242592580417955352521538948502792649606712177929607208877
| 2025-04-16T20:44:25
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.935666
|
[
[
0,
0,
-0.053716
],
[
0,
0,
0.053716
]
] |
[] | null | null | null | null | null | null | 0.053716
| 0.053716
| null |
CO_5417604930779004401578636
|
541760493077900440157863606217035070815776907522160877887074824381507105897835386743372987165080023462644946079248615905361476790103478269235597806003371
|
8007681768350905907288611034453267001359097458572410382497441112968564920903695516600213845247952346454896202992539234911410821530404515953261764346046334
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
3.7369601166
]
] |
[
[
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_0"
] | null |
data/MD/2625/MD_1069407408813739374482625.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": "120", "NKDIM": "120", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "27000", "IRMAX": "1", "IRDMAX": "27222", "NGX": "30", "NGY": "30", "NGZ": "30", "NGXF": "60", "NGYF": "60", "NGZF": "60", "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": "2.153581", "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": "-19.08771892", "EATOM": "340.37256139", "EBANDS": "-6.74336881", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.9202", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "7", "IZMIN": "-7", "NGX": "60", "NGY": "60", "NGZ": "60", "PSCENC": "22.95297847", "TEWEN": "-366.43691287", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-22.80680381"}, "hash": "10694074088137393744826256030575221947985766483720821761082071705015776892701499690868075792365991914788460630848950054886091027768223218086922570402766615", "id": "MD_1069407408813739374482625"}
|
PO_1205536087036163658162463
|
12055360870361636581624636777030378109168222580727608389839503749152477973126856525106357834386031163101006450194204939628759957732549758539049016431821795
| 2025-04-16T21:29:37
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -9.768677
|
[
[
0,
0,
-0.153381
],
[
0,
0,
0.153381
]
] |
[] | null | null | null | null | null | null | 0.153381
| 0.153381
| null |
CO_2932538054528273115128382
|
2932538054528273115128382628338132535499978429868147236442504087629663053136393755234196420096851330588397023277892794575012187358595291998285154461066081
|
978722168473465116314091475161604681416289356239804535946235767757831304935333351103490964490750187842404288650921109909437313592593004680450827253753176
|
[
[
3.5740926266,
0,
0
],
[
-1.7870463133,
3.0952550101,
0
],
[
0,
0,
3.5293512212
]
] |
[
[
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_0"
] | null |
data/MD/7703/MD_1263638088926669405577703.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": "120", "NKDIM": "120", "NBANDS": "9", "NEDOS": "301", "NIONS": "2", "LDIM": "5", "LMDIM": "13", "NPLWV": "25200", "IRMAX": "1", "IRDMAX": "26904", "NGX": "30", "NGY": "30", "NGZ": "28", "NGXF": "60", "NGYF": "60", "NGZF": "56", "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": "2.174195", "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": "-16.54221208", "EATOM": "340.37256139", "EBANDS": "-1.82282269", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "2.0133", "IVDW": "12", "IXMAX": "7", "IXMIN": "-7", "IYMAX": "7", "IYMIN": "-7", "IZMAX": "7", "IZMIN": "-7", "NGX": "60", "NGY": "60", "NGZ": "56", "PSCENC": "24.30315368", "TEWEN": "-375.22835527", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-22.59347126"}, "hash": "12636380889266694055777039571730513739920726204423081982438788093422956160185806644461540367535384651081464573564612105862808347057815035546993382864718204", "id": "MD_1263638088926669405577703"}
|
PO_6618937854400298988262667
|
6618937854400298988262667552416095849141857270744448667073261036286911286754730048932892293500713574374848849107457787793902837176612796652128029807967478
| 2025-04-16T16:51:12
|
DS_p74559sdjy1q_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -14.388159
|
[
[
0,
0.033973,
0.019232
],
[
0,
-0.033973,
-0.019232
],
[
0,
-0.033973,
0.019232
],
[
0,
0.033973,
-0.019232
],
[
0,
0.033973,
0.019232
],
[
0,
-0.033973,
-0.019232
],
[
0,
-0.033973,
0.019232
],
[
0,
0.033973,
-0.019232
]
] |
[] | null | null | null | null | null | null | 0.039039
| 0.039039
| null |
CO_5373490195543281720746179
|
5373490195543281720746179962018951749079810237362539024344424174251707215909804812951543968510111607046212686741460872166252740688519398203944808654232641
|
603331954187886773945000614755846511955384617873829096661623123842931351324563570418316909253228210047863835367194271140022462294454174367154386134641766
|
[
[
0,
-4.6103720665,
0
],
[
-9.044900322,
0,
0
],
[
0,
0,
-9.9753723145
]
] |
[
[
0,
0.86849,
1.2442
],
[
0,
3.74188,
8.73117
],
[
0,
1.4367,
6.23189
],
[
0,
3.17367,
3.74349
],
[
4.52245,
3.17367,
1.2442
],
[
4.52245,
1.4367,
8.73117
],
[
4.52245,
3.74188,
6.23189
],
[
4.52245,
0.86849,
3.74349
]
] |
[
true,
true,
true
] |
At8
|
At
|
A
|
[
"At"
] |
[
1
] |
[
85,
85,
85,
85,
85,
85,
85,
85
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"At_1"
] | null |
data/MD/3109/MD_4901829828052363081403109.json
| null | null | null |
{"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE At 21May2007", "VRHFIN": "At", "LEXCH": "8", "EATOM": "-307.6057", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "209.99", "ZVAL": "7.00", "RCORE": "2.800", "RWIGS": "-1.00", "ENMAX": "161.430", "ENMIN": {"value": 121.073, "units": "eV"}, "ICORE": "3", "LCOR": "T", "LPAW": "T", "EAUG": "341.769", "DEXC": "0.000", "RMAX": "2.858", "RAUG": "1.300", "RDEP": "2.830", "RDEPT": "2.258", "L": "2", "LMAX": "5", "LMMAX": "13", "ALAT": "4.6103720665", "NKPTS": "24", "NKDIM": "24", "NBANDS": "33", "NEDOS": "301", "NIONS": "8", "LDIM": "5", "LMDIM": "13", "NPLWV": "230400", "IRMAX": "1", "IRDMAX": "36306", "NGX": "72", "NGY": "40", "NGZ": "80", "NGXF": "144", "NGYF": "80", "NGZF": "160", "SYSTEM": "As", "POSCAR": "Astatine", "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": 341.8, "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": "56.0000", "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": "0.76E-08", "DEPER": "0.30", "TIME": "0.40", "A": "1.953190", "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": "-321.28079126", "EATOM": "2460.84217483", "EBANDS": "-200.67786666", "EENTRO": "0.00000000", "EXHF": "0.00000000", "G": "0", "GAMMA": "1.4827", "IVDW": "12", "IXMAX": "18", "IXMIN": "-18", "IYMAX": "9", "IYMIN": "-9", "IZMAX": "19", "IZMIN": "-20", "NGX": "144", "NGY": "80", "NGZ": "160", "PSCENC": "30.90056281", "TEWEN": "-2073.00256118", "VDW_CNRADIUS": "21.1671", "VDW_RADIUS": "50.2022", "XCENC": "-523.66953157"}, "hash": "4901829828052363081403109575440653772181039370848173017761103053718303769147136324605454415838305151807966793326729275123503917212388022008081671161368102", "id": "MD_4901829828052363081403109"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.