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2025-04-16T15:43:08
DS_xsad0btc0bsn_0
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2025-04-16T20:58:52
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2025-04-16T16:29:51
DS_xsad0btc0bsn_0
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2025-04-16T18:47:34
DS_xsad0btc0bsn_0
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2025-04-16T19:00:21
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2025-04-16T15:44:34
DS_xsad0btc0bsn_0
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2025-04-16T17:38:30
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Zn31
Zn
A
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31
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0
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null
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null
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PO_1000347367741995539853612
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2025-04-16T20:16:40
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.236418
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null
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CO_5536370528066865769577530
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4714/MD_6229937575643671122884714.json
null
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PO_1000384545696577766674483
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2025-04-16T15:44:43
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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true
null
null
null
null
null
2.732889
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null
CO_1139468682065726097032066
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Zn23
Zn
A
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23
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7146/MD_9786170385363312401077146.json
null
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PO_1000468656787418832299724
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2025-04-16T18:33:20
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.958942
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true
null
null
null
null
null
0.12683
0.098009
null
CO_2408724139466349391494823
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Zn32
Zn
A
[ "Zn" ]
[ 1 ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1000429078521841376335163
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2025-04-16T19:49:39
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-32.946781
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true
null
null
null
null
null
1.29143
0.545002
null
CO_7499913019029567060580594
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Zn64
Zn
A
[ "Zn" ]
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64
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1000529530425437608323830
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2025-04-16T18:22:48
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.019203
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true
null
null
null
null
null
2.644773
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CO_1070213866690384570735233
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[ true, true, true ]
Zn16
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1000899710043966884389637
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2025-04-16T17:59:02
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.95821
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true
null
null
null
null
null
1.879816
0.926452
null
CO_9685843779828554812249218
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Zn17
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
17
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter1_0_mp-79_interstitials_HCP2_crowdionP_693_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3478/MD_7521761793336250994343478.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1002551802827297964686758
10025518028272979646867583918427372865637810502469865882250990152318333916203418096980700203063902029683515869951477146711906242594278177507114753811016018
2025-04-16T16:46:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.601512
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Zn16
Zn
A
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16
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null
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PO_1002823646755192851019356
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2025-04-16T16:33:01
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-33.105354
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CO_2244209797983025224354612
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Zn32
Zn
A
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32
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PO_4922724697408476831902246
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2025-04-16T17:20:23
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-13.578042
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0.486593
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CO_1440540027846723960040378
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Zn16
Zn
A
[ "Zn" ]
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16
1
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null
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null
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PO_4924475381190242821314544
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2025-04-16T21:28:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.256979
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4714/MD_6229937575643671122884714.json
null
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PO_4924731409020119330799918
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2025-04-16T17:32:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-32.60833
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Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4929219969207185878392733
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2025-04-16T16:29:32
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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3.103625
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Zn64
Zn
A
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64
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null
data/MD/8121/MD_1213582242930949697188121.json
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4915840413777492340352420
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2025-04-16T17:25:18
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-31.348614
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3.338443
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CO_2320092867472347011250393
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Zn32
Zn
A
[ "Zn" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_4914385165046842762086514
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2025-04-16T16:57:33
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-23.515434
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Zn32
Zn
A
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32
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null
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PO_4917370579005496969693102
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2025-04-16T16:29:45
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-30.514078
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Zn64
Zn
A
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64
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PO_4916921413518251531426541
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2025-04-16T17:54:28
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.228392
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Zn64
Zn
A
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64
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PO_4902841555680561639029630
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2025-04-16T21:28:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-10.89256
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Zn24
Zn
A
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24
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null
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data/MD/7146/MD_9786170385363312401077146.json
null
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PO_4912684589870949569560434
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2025-04-16T17:27:47
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn32
Zn
A
[ "Zn" ]
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null
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null
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PO_4913371172295132600908530
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2025-04-16T19:03:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.667528
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Zn15
Zn
A
[ "Zn" ]
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15
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_4913913420077580931180192
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2025-04-16T21:37:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn32
Zn
A
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4931875862554466503662782
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2025-04-16T15:43:52
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
0.22681
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Zn32
Zn
A
[ "Zn" ]
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PO_4937857822490062227005160
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2025-04-16T18:21:55
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
5.975748
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CO_1904414961435856933085633
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Zn16
Zn
A
[ "Zn" ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_4930311923336038306132594
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2025-04-17T18:48:22
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
11.305926
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null
null
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41.284377
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Zn17
Zn
A
[ "Zn" ]
[ 1 ]
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17
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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2025-04-16T16:23:41
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.453737
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null
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null
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_1004239602594649835586501
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2025-04-16T21:52:07
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.373315
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null
null
null
null
null
3.536208
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Zn32
Zn
A
[ "Zn" ]
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32
1
0
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null
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null
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PO_1004576504838062794941104
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2025-04-17T18:37:27
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-27.864616
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null
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1.14981
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CO_5023446937520550938054388
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Zn64
Zn
A
[ "Zn" ]
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64
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_1004736878161472768957054
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2025-04-16T18:47:35
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn32
Zn
A
[ "Zn" ]
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32
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null
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PO_1004980188853780214763334
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2025-04-17T18:06:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-31.17061
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CO_9229821499570005386030339
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Zn64
Zn
A
[ "Zn" ]
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64
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null
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PO_1005408163864631541345928
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2025-04-16T18:52:40
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-6.324696
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true
null
null
null
null
null
12.710092
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CO_5942101646632278642703808
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_1006077241107384607616258
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2025-04-16T16:24:36
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.833567
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true
null
null
null
null
null
2.5412
0.929161
null
CO_6283378915751420919110293
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1006390420667068195461641
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2025-04-16T21:27:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-10.741244
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true
null
null
null
null
null
1.300496
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null
CO_1217024804246012418705930
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[ true, true, true ]
Zn32
Zn
A
[ "Zn" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8658/MD_3398391290125575137388658.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4941553997205135854163669
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2025-04-16T18:41:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.892328
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true
null
null
null
null
null
4.932111
1.383615
null
CO_9713619488791821732600037
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[ true, true, true ]
Zn17
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4940271276076361644061585
4940271276076361644061585614141836854670481361296989052061946881861670662675941891371610291434124269968229151206705895122726626529064980197521481268564374
2025-04-16T21:09:01
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.165033
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true
null
null
null
null
null
0.912248
0.458696
null
CO_4359324894386748440383021
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[ true, true, true ]
Zn15
Zn
A
[ "Zn" ]
[ 1 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
15
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter0_T900_wLmvfrkizZXcCSHN-rhL9n5uqaft_vacancies_Vac_0_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4942850155426351890709494
4942850155426351890709494961770909273013977903547360281745421745403102524210380273707606423186845465489554899807119026904333281623255871977079494855593658
2025-04-16T18:03:13
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn24
Zn
A
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24
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null
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data/MD/7146/MD_9786170385363312401077146.json
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2025-04-16T21:21:56
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn31
Zn
A
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31
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PO_4945466951649441308678378
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2025-04-16T20:09:39
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn17
Zn
A
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17
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null
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data/MD/1250/MD_1305681590732430909461250.json
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PO_4952799518134940300090603
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2025-04-16T18:44:42
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn32
Zn
A
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32
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2025-04-16T21:26:02
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn32
Zn
A
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32
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PO_4960097718041271464799867
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2025-04-16T21:28:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn16
Zn
A
[ "Zn" ]
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16
1
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PO_4962412111805769111609216
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2025-04-17T18:06:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn64
Zn
A
[ "Zn" ]
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64
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PO_4957934927397439269863608
4957934927397439269863608544437814331915337879537295576083692616380707284659372129369602929326338851515014067836570971895355702728297727645581755145168068
2025-04-16T18:06:19
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-2.736773
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CO_5045303904555408542402997
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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[ "Zn_iter_all_Zn_iter0_T900_wLmvfrkizZXcCSHN-rhL9n5uqaft_elastic_B222_dist03_11_18", "Zn_iter_all_Zn_iter0_T900_wLmvfrkizZXcCSHN-rhL9n5uqaft_elastic_B222_dist03_5_9", "Zn_iter_all_Zn_iter0_T900_wLmvfrkizZXcCSHN-rhL9n5uqaft_elastic_B222_dist03_7_9", "Zn_iter_all_Zn_iter0_T900_wLmvfrkizZXcCSHN-rhL9n5uqaft_elasti...
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4969855073676104796981716
4969855073676104796981716735844606019436774066925531624760125887641544565769994819788323943685314775043373736346055531309586731150988644884828032837064127
2025-04-16T16:51:35
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.452761
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null
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0.506687
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CO_5685477903847856538091480
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4714/MD_6229937575643671122884714.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4963201359126933024219873
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2025-04-16T20:32:44
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.526469
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true
null
null
null
null
null
1.121853
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CO_7793577613572743924055902
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Zn15
Zn
A
[ "Zn" ]
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15
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter0_T900_0_mp-79_vacancies_Vac_0_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4963359807477104066311787
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2025-04-16T21:13:01
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.257189
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true
null
null
null
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CO_1020813798418620288773498
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter1_0_mp-79_interstitials_HCP2_crowdionB_175_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4714/MD_6229937575643671122884714.json
null
{"materials-project-id": "mp-79", "temperature": 175, "hash": "6229937575643671122884714401315265618827153762199366926931968159658558417550115854429629080139340844938402863124829336048563609505954823993578494498132973", "id": "MD_6229937575643671122884714"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4965007843118048377054695
4965007843118048377054695682193588580491325668943017812919231344973101205454541382823159640255754060760166622452230446109569024520625206170631291503746885
2025-04-17T18:06:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.279043
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true
null
null
null
null
null
6.423913
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null
CO_2782214473730139553935729
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4970991636680427250814996
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2025-04-16T15:40:19
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-30.651506
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true
null
null
null
null
null
3.442391
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null
CO_1129307555957265582472747
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Zn64
Zn
A
[ "Zn" ]
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64
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4971811488845364016418932
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2025-04-16T22:03:29
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.988046
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true
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CO_4351340724079689027372057
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Zn17
Zn
A
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17
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3478/MD_7521761793336250994343478.json
null
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PO_4980598928438396943667197
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2025-04-16T17:19:38
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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true
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null
10.440945
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CO_4201183292077050478634702
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_1008204904310175468949745
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2025-04-16T16:04:50
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-29.870157
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true
null
null
null
null
null
4.328512
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CO_2137078281328882626163569
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Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1008914250287873436764584
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2025-04-16T18:08:08
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-11.012916
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true
null
null
null
null
null
5.372689
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CO_5544505757104012402753579
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Zn17
Zn
A
[ "Zn" ]
[ 1 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
17
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter0_T900_0_mp-79_interstitials_HCP2_crowdionB2_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_1006865605401028730879020
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2025-04-16T15:41:03
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-24.238033
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true
null
null
null
null
null
1.135791
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null
CO_1155180790144070016639901
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Zn23
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
23
1
0
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[ "Zn_iter_all_Zn_iter0_T225_T225_2_1_mp-1187812_vacancies_Vac_0_5", "Zn_iter_all_Zn_iter0_T225_1_mp-1187812_vacancies_Vac_0_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7146/MD_9786170385363312401077146.json
null
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PO_1007501151627397555027292
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2025-04-16T16:25:12
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
48.838688
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true
null
null
null
null
null
18.841467
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1009256019207739146002665
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2025-04-16T17:47:41
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-7.627904
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true
null
null
null
null
null
11.268678
5.54676
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CO_1962827420976202671500535
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Zn24
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
24
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7146/MD_9786170385363312401077146.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1009526686570391158105156
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2025-04-16T21:27:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-31.370043
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true
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null
null
2.635178
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CO_8655876235518138787347054
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Zn32
Zn
A
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PO_1009788935326084651202992
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2025-04-17T18:06:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.201784
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CO_2445756339475277434140456
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Zn32
Zn
A
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PO_4987150631599347563627547
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2025-04-16T16:31:02
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
12.778091
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true
null
null
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null
5.916788
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null
CO_5721549771386608577490882
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Zn16
Zn
A
[ "Zn" ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_4994143888868711618025570
4994143888868711618025570108936697703055617700892623560108963240015121596165088723105666789981618289606191702460622313839435887402355675615797196127924206
2025-04-16T18:22:53
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
33.73732
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true
null
null
null
null
null
25.090549
13.317232
null
CO_7380288576147462457807210
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Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4976580242368900022015619
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2025-04-16T17:08:55
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.950577
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true
null
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CO_1165158032922380961330934
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[ true, true, true ]
Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4973031487518299605183013
4973031487518299605183013055169553283799168985148166651879449110973601463923372458987593137836331900386794883250770863350288548728983679248440453001605128
2025-04-16T18:21:33
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.370602
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true
null
null
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null
null
0.855136
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null
CO_1233977710820703179359648
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4984998162709434942541587
4984998162709434942541587247725573939597399244146079524292958772686824980287832024733377681286747270621312685558652390176816193387150768362693661076962625
2025-04-16T17:50:49
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-24.063631
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true
null
null
null
null
null
1.47279
0.634769
null
CO_1303096477290282761601459
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Zn23
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
23
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7146/MD_9786170385363312401077146.json
null
{"materials-project-id": "mp-1187812", "hash": "9786170385363312401077146606366992723788606331186844163006461779428047384151290217442048664759445272945495847388260728555853659785215269677605625846362669", "id": "MD_9786170385363312401077146"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4433770050704441714239380
4433770050704441714239380345364286934126557920432701395524625468221656951077616932621746273045879643276311669822617725128689380501203532844126345744818551
2025-04-16T16:28:27
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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2025-04-16T18:14:35
DS_xsad0btc0bsn_0
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2025-04-16T16:28:27
DS_xsad0btc0bsn_0
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2025-04-16T16:52:27
DS_xsad0btc0bsn_0
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2025-04-16T21:51:46
DS_xsad0btc0bsn_0
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2025-04-16T16:07:38
DS_xsad0btc0bsn_0
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2025-04-16T15:09:27
DS_xsad0btc0bsn_0
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2025-04-16T17:42:42
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-14.373315
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true
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3.53621
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CO_6689206342444159731335859
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Zn32
Zn
A
[ "Zn" ]
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32
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PO_1010684029336601410091315
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2025-04-16T18:07:29
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
29.721411
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CO_7061402299315549869478535
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Zn32
Zn
A
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32
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PO_1011204774853648616674825
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2025-04-16T17:10:24
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-8.07424
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true
null
null
null
null
null
18.34132
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CO_8531169562923695544719098
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Zn17
Zn
A
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_1012944018066950270028989
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2025-04-16T18:53:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-30.79917
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true
null
null
null
null
null
3.976476
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null
CO_4151431707476325239290376
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Zn64
Zn
A
[ "Zn" ]
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64
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1013044470698386077321331
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2025-04-16T16:03:53
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-17.322872
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null
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null
null
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CO_3691334666595039904489758
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4714/MD_6229937575643671122884714.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4446816747859673649873621
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2025-04-16T16:21:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4443482192459118807355145
4443482192459118807355145249290056842146080304397964976675530727865105883339452009841840642745243783872293649287583814303931855273599609402324731075137631
2025-04-16T21:38:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-26.083614
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true
null
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null
null
null
1.940453
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CO_8655666650113522676527712
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Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4445969824285452612854443
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2025-04-16T16:45:12
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-13.518465
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true
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CO_1195471418917023473074778
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Zn17
Zn
A
[ "Zn" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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PO_4445746700338773690454320
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2025-04-16T17:21:01
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-24.281946
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true
null
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CO_1238449106424072374103249
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[ true, true, true ]
Zn23
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
23
1
0
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[ "Zn_iter_all_Zn_iter0_T900_1_mp-1187812_vacancies_Vac_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7146/MD_9786170385363312401077146.json
null
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PO_4450618434450259049936162
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2025-04-16T18:47:34
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-32.610741
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true
null
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CO_9272357659951806154962718
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Zn32
Zn
A
[ "Zn" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4452819448588817710749218
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2025-04-16T21:51:00
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.401338
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true
null
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null
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null
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CO_1397360605396405526095678
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[ true, true, true ]
Zn15
Zn
A
[ "Zn" ]
[ 1 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
15
1
0
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[ "Zn_iter_all_Zn_iter0_T225_7_wLmvfrkizZXcCSHN-rhL9n5uqaft_vacancies_Vac_0_14", "Zn_iter_all_Zn_iter0_T900_7_wLmvfrkizZXcCSHN-rhL9n5uqaft_vacancies_Vac_0_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4462662619977761034650587
446266261997776103465058736229460417375855289008679854054200309690003961449163172487598588794484304183696537876396726332412628554710492420096137648749424
2025-04-16T17:20:39
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-1.161892
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true
null
null
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null
15.408917
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CO_2861701211506706609775371
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
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null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4467026316705580893043503
4467026316705580893043503150275665090586260017466920491189900629863954337349372476869698519690416941490240159614908648781258014528993640369696369790713842
2025-04-16T19:01:13
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.465414
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true
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null
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CO_1311802594733416132090972
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Zn32
Zn
A
[ "Zn" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_4453503555727881496697607
4453503555727881496697607535066405254642072139535309472608673049213575351527258164480823153852688638029908938332910669003365347522107283926719777820813712
2025-04-16T17:19:38
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-31.294422
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true
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3.174613
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Zn32
Zn
A
[ "Zn" ]
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32
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PO_4453818102542887873082545
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2025-04-16T18:29:46
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-15.346757
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CO_6108882383946159733696772
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Zn16
Zn
A
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16
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PO_4449460037142698837087129
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2025-04-16T16:07:38
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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CO_6828972413036723861222419
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Zn32
Zn
A
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32
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null
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PO_4464279732604537162982247
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2025-04-16T17:14:02
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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Zn64
Zn
A
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64
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_1014317219104528041810934
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2025-04-16T15:44:18
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-7.819774
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true
null
null
null
null
null
26.173817
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CO_3878420177734534725350936
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Zn17
Zn
A
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1050426402714635168686774
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2025-04-16T18:31:03
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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true
null
null
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null
null
3.096021
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CO_6302858700515124504649191
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1050423430526002113716757
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2025-04-16T15:45:59
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
8.131106
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true
null
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9.382893
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CO_8599677783296731985922388
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1014626169804321838897824
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2025-04-17T18:06:06
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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true
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0.565625
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CO_6730032149188831104945090
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Zn15
Zn
A
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15
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_1013299344394906792058842
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2025-04-16T18:07:18
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-28.667629
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CO_5936779831951555592375689
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Zn32
Zn
A
[ "Zn" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_1013440142798091958017404
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2025-04-17T18:16:17
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-27.645918
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true
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5.578469
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CO_5898241325745011413251051
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Zn32
Zn
A
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null
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PO_1013443301809529841704697
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2025-04-16T15:44:09
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
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null
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null
null
6.52723
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CO_7612386468253915634390626
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Zn32
Zn
A
[ "Zn" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1014724832056464325351807
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2025-04-16T21:43:16
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-13.635468
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true
null
null
null
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null
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CO_4652863226877524679989268
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Zn16
Zn
A
[ "Zn" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...
PO_1051780301384517267460018
10517803013845172674600181920087708369893801427608628784308121014559417339592285377629571826504747174911005229776064997360229178121602838163616514780671831
2025-04-16T17:41:26
DS_xsad0btc0bsn_0
1
VASP
DFT-PBE
-5.079823
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true
null
null
null
null
null
14.990056
2.826678
null
CO_1010330470723393958487512
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Zn17
Zn
A
[ "Zn" ]
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[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
17
1
0
[ 0, 0, 0 ]
[ "Zn_iter_all_Zn_iter0_T225_0_mp-79_interstitials_HCP2_interTdB_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1250/MD_1305681590732430909461250.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR...