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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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C2Au4Ba2Ca4In2Ir2Mo2N2Ru2S2Si2Sn2Ti2V2
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Au2BaCCa2InIrMoNRuSSiSnTiV
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A2B2CDEFGHIJKLMN
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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| 2025-04-16T21:52:07
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 4.979844
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AlCaCrCuPtRuSnZn
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AlCaCrCuPtRuSnZn
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ABCDEFGH
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| 8
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9485612867680784839853303
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| 2025-04-16T18:14:17
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.832344
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CO_3951896432681663334613147
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[
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F8Mg8Ni8S8
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FMgNiS
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ABCD
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12
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| 4
| 3
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[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9492381302676302515083480
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| 2025-04-16T18:44:52
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -16.129029
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[] | null | null | null | null | null | null | 2.698239
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CO_9020777483532139379498192
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[
true,
true,
true
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BaCa2CoIrLiSiZn
|
BaCa2CoIrLiSiZn
|
A2BCDEFG
|
[
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14,
27,
56,
3,
77
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| 7
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_2985682655196059734124452
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| 2025-04-16T19:00:56
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -18.338116
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CO_7207160887073311099780676
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[
true,
true,
true
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AuK2MoPb2RhZn
|
AuK2MoPb2RhZn
|
A2B2CDEF
|
[
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[
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45,
79,
30,
42,
82,
82
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| 6
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_2982572458711842315466856
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| 2025-04-16T21:27:46
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -85.930442
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[] | null | null | null | null | null | null | 6.346516
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CO_1572039247179444801170665
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[
true,
true,
true
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H16Pb16
|
HPb
|
AB
|
[
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[
0.5,
0.5
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_2971933233894338422855589
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| 2025-04-16T16:45:47
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -18.71224
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[
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[] | null | null | null | null | null | null | 1.860122
| 0.997054
| null |
CO_1156657124078037787843466
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[
true,
true,
true
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CaCo2MoNaNiOPt
|
CaCo2MoNaNiOPt
|
A2BCDEFG
|
[
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[
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0.125,
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0.125
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[
78,
11,
27,
27,
20,
8,
28,
42
] | 8
| 7
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_2973490592477486848141788
|
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| 2025-04-16T15:44:21
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -155.758938
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[] | null | null | null | null | null | null | 4.025411
| 1.774265
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CO_9006192595181168472750630
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CClCoCrFIn2KLi2MgMn4Mo2NNaNi2Ru3ScSiTi4VZn
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A4B4C3D2E2F2G2HIJKLMNOPQRST
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DS_vf8hkwxhibio_0
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DFT-PBE
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[
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PO_9501732265227248377285739
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Ir4K28
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IrK7
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A7B
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PO_9509012734129872261577535
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_2482287066475581101098425
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9512381598293013895234183
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9512381598293013895234183933095409323120963664724235118616835891406751970736681615640871085944162384151959492233473585695486127723324174615130432606844004
| 2025-04-16T20:19:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -82.798665
|
[
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[
-0.0984528,
1.29892053,
0.12468331
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] |
[] | null | null | null | null | null | null | 6.47726
| 1.9395
| null |
CO_9568622326341620881934051
|
956862232634162088193405175850866159541481268223184924422060184634222960136687991533135289078144831628726462681464050291512923972553143781596244534905260
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[
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] |
[
true,
true,
true
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H8Cr8Cu8Na8
|
CrCuHNa
|
ABCD
|
[
"Cr",
"Cu",
"H",
"Na"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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24,
24,
24,
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1,
1,
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1,
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1,
1,
1,
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29,
29,
29,
29,
29,
29,
29,
11,
11,
11,
11,
11,
11,
11,
11
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_834"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9520686314016369869596687
|
9520686314016369869596687044364193616437929205265735846759758290659191804365172852665728253496655836482022018345899860238916579828717199078879178517773808
| 2025-04-16T21:43:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -131.053321
|
[
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[
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0.62091432
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[
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[
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[
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[
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0.31026679
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[
-2.4891136,
2.41892737,
1.73287393
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] |
[] | null | null | null | null | null | null | 4.752433
| 2.062634
| null |
CO_1007587663386586561114081
|
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[
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6.05537803
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[
5.07690313,
4.29813921,
3.49384482
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] |
[
true,
true,
true
] |
Au8Mg8Ti8V8
|
AuMgTiV
|
ABCD
|
[
"Au",
"Mg",
"Ti",
"V"
] |
[
0.25,
0.25,
0.25,
0.25
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[
22,
22,
22,
22,
22,
22,
22,
22,
12,
12,
12,
12,
12,
12,
12,
12,
23,
23,
23,
23,
23,
23,
23,
23,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_717"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9516108124211333566300856
|
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| 2025-04-16T18:34:37
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -174.168005
|
[
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0.00966787
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[
-1.9231188,
-1.60376369,
1.20665169
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] |
[] | null | null | null | null | null | null | 4.345549
| 1.869305
| null |
CO_6552715471542279490942763
|
6552715471542279490942763465550863479290750817927062337491963377200010601049033750968189474382837663782398512541539009898116357073077210718698327272603280
|
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[
7.2835378,
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5.701223
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] |
[
true,
true,
true
] |
Mn16Si16
|
MnSi
|
AB
|
[
"Mn",
"Si"
] |
[
0.5,
0.5
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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DS_vf8hkwxhibio_0
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[
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:37:22
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CCrFNaORhSc2
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CCrFNaORhSc2
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_2999048985389906426120535
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| 2025-04-16T20:40:01
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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C8Cr8Cu16
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CCrCu2
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A2BC
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[
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| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3000053150802494030971764
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| 2025-04-16T18:28:20
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 11.10923
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CO_4275446609918280474354960
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CCa2Co2CrFe2In2IrK3Mg2Mn3MoNPd2PtRh2SnV3Zn2
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CCa2Co2CrFe2In2IrK3Mg2Mn3MoNPd2PtRh2SnV3Zn2
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A3B3C3D2E2F2G2H2I2J2K2LMNOPQR
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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| 2025-04-16T20:33:21
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[
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]
] |
[] | null | null | null | null | null | null | 6.664613
| 2.630591
| null |
CO_9233078974681740226512904
|
9233078974681740226512904682843250268008848168947282934144105895489361746240631973109536401538771658782070639976752474879469384039218427341185430844052147
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8.36421388
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[
7.07165413,
1.69105913,
5.25467413
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[
true,
true,
true
] |
Fe8K8O8Rh8
|
FeKORh
|
ABCD
|
[
"Fe",
"K",
"O",
"Rh"
] |
[
0.25,
0.25,
0.25,
0.25
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[
26,
26,
26,
26,
26,
26,
26,
26,
45,
45,
45,
45,
45,
45,
45,
45,
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1226"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3022255905912788854810088
|
302225590591278885481008873374564234879795293510483185048967641367508558908173708083649248683041501064803748343359281616764732055506597628315584452942779
| 2025-04-16T16:52:26
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -30.054007
|
[
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4.27553572,
10.09804832
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[
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[
7.11503181,
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] |
[] | null | null | null | null | null | null | 10.982741
| 5.898928
| null |
CO_4646976356873678677854890
|
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|
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0
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[
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0.24356904
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[
5.18081441,
8.18968181,
4.99931282
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] |
[
true,
true,
true
] |
C2AlInNNaPdPt
|
AlC2InNNaPdPt
|
A2BCDEFG
|
[
"Al",
"C",
"In",
"N",
"Na",
"Pd",
"Pt"
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[
0.125,
0.25,
0.125,
0.125,
0.125,
0.125,
0.125
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[
7,
6,
6,
49,
78,
13,
11,
46
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_77"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3025446260456545764906906
|
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| 2025-04-16T21:13:01
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -115.224185
|
[
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0.2925851
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[
-2.19638108,
1.17533991,
-1.26817549
]
] |
[] | null | null | null | null | null | null | 6.444795
| 1.764597
| null |
CO_5738732269826900427761547
|
5738732269826900427761547003433201053069878682927119708799441928513077218188197487286481007027801097140788985099979155506198372347208258670182787911911839
|
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[
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0
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[
0,
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[
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6.06035329
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4.44798473
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[
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[
2.8623115,
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3.65986597
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[
5.50603698,
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[
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7.36233036
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[
5.00064127,
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[
7.7849024,
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[
5.03568718,
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1.39574107
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[
2.21851934,
4.41218624,
2.83937333
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[
7.0404598,
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2.62595758
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[
1.87924202,
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[
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[
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4.81841589
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[
4.0573471,
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[
2.01669002,
8.38991525,
6.96466074
],
[
6.24878751,
0.26114546,
6.19109674
]
] |
[
true,
true,
true
] |
Ag2Al2Ba2Ca2Cl2Co2Cu2F2Mg4Mo2Na2P4Rh2Sn2
|
AgAlBaCaClCoCuFMg2MoNaP2RhSn
|
A2B2CDEFGHIJKLMN
|
[
"Ag",
"Al",
"Ba",
"Ca",
"Cl",
"Co",
"Cu",
"F",
"Mg",
"Mo",
"Na",
"P",
"Rh",
"Sn"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.0625,
0.0625
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[
13,
13,
50,
50,
47,
47,
15,
15,
15,
15,
12,
12,
12,
12,
42,
42,
11,
11,
29,
29,
20,
20,
9,
9,
56,
56,
45,
45,
17,
17,
27,
27
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1616"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3019884746098624486366642
|
3019884746098624486366642318993419092355845401859540425266721738242253930942871918847522623162646183445527987338489451989315442877062367145708849630531626
| 2025-04-16T16:09:52
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -159.755872
|
[
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1.04445746,
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[
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[
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[
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3.13589244
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[
1.52570306,
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[
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[
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[
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[
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[
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[
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[
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[
0.14135748,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0.14308822
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[
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[
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1.37050999,
-0.74239926
],
[
1.12662108,
-0.51803814,
-0.08700096
]
] |
[] | null | null | null | null | null | null | 4.330751
| 1.676759
| null |
CO_5331971241446508102579443
|
5331971241446508102579443492523678962213946072409419909109964701071618062612362707710405831555734807540798720645100066620941507353221352141904187991257239
|
4170480742561480838251454467155793882079124648689800448070727883704514410200894272656075015810550685979008684646352005371246729555887629590664890183612200
|
[
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[
true,
true,
true
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Fe8In8Mn8Ru8
|
FeInMnRu
|
ABCD
|
[
"Fe",
"In",
"Mn",
"Ru"
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[
0.25,
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0.25,
0.25
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26,
26,
26,
26,
49,
49,
49,
49,
49,
49,
49,
49
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_1701"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9551600448558373297028601
|
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| 2025-04-16T18:41:35
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -32.655946
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[
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[] | null | null | null | null | null | null | 2.885399
| 1.503248
| null |
CO_9495268332237744473132175
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[
true,
true,
true
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BaClCrInIrORhRu
|
BaClCrInIrORhRu
|
ABCDEFGH
|
[
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"Cr",
"In",
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[
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44,
8,
77
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| 8
| 3
|
[
1,
1,
1
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[
"hme21_val_2133"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9554664299835007645008888
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| 2025-04-16T17:29:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -175.367553
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[
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[
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[] | null | null | null | null | null | null | 5.77451
| 2.449805
| null |
CO_2685937420167104662279544
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[
6.67727016,
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[
true,
true,
true
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H4Ba4Mo4Rh12Ru4Ti4
|
BaHMoRh3RuTi
|
A3BCDEF
|
[
"Ba",
"H",
"Mo",
"Rh",
"Ru",
"Ti"
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[
0.125,
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45,
45,
45,
42,
42,
42,
42,
1,
1,
1,
1,
56,
56,
56,
56
] | 32
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2382"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_9558378132068656960094682
|
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| 2025-04-16T17:25:54
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -93.002459
|
[
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[
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5.48106935,
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]
] |
[] | null | null | null | null | null | null | 16.4842
| 4.486186
| null |
CO_4877284431073692786450094
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[
true,
true,
true
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C2Al2Au2Cl2Cr2Cu4N2Ni4O2Pb2Si6Zn2
|
AlAuCClCrCu2NNi2OPbSi3Zn
|
A3B2C2DEFGHIJKL
|
[
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"Cr",
"Cu",
"N",
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DS_vf8hkwxhibio_0
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N4Rh28
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NRh7
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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DFT-PBE
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Fe10O20
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FeO2
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A2B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 12.115958
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CO_3261282012915577796643067
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C16Al16
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AlC
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3036013201449777441740695
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| 2025-04-16T19:57:31
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_2453236273377678036068709
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Fe10O20
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FeO2
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A2B
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DS_vf8hkwxhibio_0
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CAgInNiSSi2Ti
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AgCInNiSSi2Ti
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A2BCDEFG
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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C2H2AuBaCoCuF2FeInIr2KMo4NNaPt2Rh6SnTiZn
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AuBaC2CoCuF2FeH2InIr2KMo4NNaPt2Rh6SnTiZn
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A6B4C2D2E2F2G2HIJKLMNOPQRS
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_1992304228287995788223629
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CaClIr2LiMg3NiPPbPd2PtSiTi
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3044184645628625673438315
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[
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CO_7457014714510669781574312
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C2H2Ag2CaCl3Co2Cu2F2Fe3MnOPPb3PdS2SiSnTi2
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Ag2C2CaCl3Co2Cu2F2Fe3H2MnOPPb3PdS2SiSnTi2
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A3B3C3D2E2F2G2H2I2J2K2LMNOPQR
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[
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9578532646500300618299623
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 6.491016
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CO_6607367770335603973575569
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true
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H8Ir8O8Ti8
|
HIrOTi
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ABCD
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[
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[
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22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_1067"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9581541654140448563642686
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| 2025-04-16T16:03:53
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -116.382023
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[] | null | null | null | null | null | null | 5.619295
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CO_1062705872512049231818387
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[
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true,
true
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F8Na8O8Pd8
|
FNaOPd
|
ABCD
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DS_vf8hkwxhibio_0
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DFT-PBE
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Ir4Sc28
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IrSc7
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A7B
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PO_9582658122383056232629989
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| 2025-04-16T17:06:25
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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Fe10O20
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FeO2
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A2B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9588605348556911815856305
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| 2025-04-16T21:29:37
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_3642100507726202308630187
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Fe10O20
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FeO2
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A2B
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| 3
|
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9557648204437087097102355
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| 2025-04-16T17:12:12
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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HAlBaClCr3Li
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AlBaClCr3HLi
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A3BCDEF
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| 3
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9561660019265499435676474
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| 2025-04-16T21:56:50
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -27.056122
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[] | null | null | null | null | null | null | 12.90886
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CCa2KNPdSTi
|
CCa2KNPdSTi
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A2BCDEFG
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6
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| 7
| 3
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[
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9570994523106615820447455
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| 2025-04-16T21:27:22
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_7544462297061899560725586
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Al32
|
Al
|
A
|
[
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[
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13,
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13,
13,
13,
13,
13,
13
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| 1
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9573616156542156406614117
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| 2025-04-16T16:07:30
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -131.47501
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CO_8844753285667391774695336
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H2Cr2Cu2FFe3InLiMgMnO2Pb2PdPt4RhS2ScTiVZn3
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Cr2Cu2FFe3H2InLiMgMnO2Pb2PdPt4RhS2ScTiVZn3
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A4B3C3D2E2F2G2H2I2JKLMNOPQRS
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DS_vf8hkwxhibio_0
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DFT-PBE
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C8F8
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CF
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AB
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[
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PO_3090741916652830662650263
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CBaCrKLiMg2Mn2NaRhSn3VZn
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BaCCrKLiMg2Mn2NaRhSn3VZn
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A3B2C2DEFGHIJKL
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[
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| 2025-04-16T18:44:30
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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H2Cl2Cu2Fe2In2Ir4Mo2O2Pb2Rh2Ru4Sc2Zn4
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ClCuFeHInIr2MoOPbRhRu2ScZn2
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A2B2C2DEFGHIJKLM
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| 13
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9615383245177309869935090
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| 2025-04-16T19:03:49
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.106261
| 1.611404
| null |
CO_7083045935325938120728020
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Ca8Cu8Ir8Li8
|
CaCuIrLi
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ABCD
|
[
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[
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20,
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20,
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20,
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| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_33"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9615034478678563840429074
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| 2025-04-16T17:50:49
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -60.877555
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[] | null | null | null | null | null | null | 6.276433
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CO_6408381877996835227310335
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[
true,
true,
true
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AuClCu3FeIrNaNiO2PbPdRhScV
|
AuClCu3FeIrNaNiO2PbPdRhScV
|
A3B2CDEFGHIJKLM
|
[
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"Fe",
"Ir",
"Na",
"Ni",
"O",
"Pb",
"Pd",
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79,
28,
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8,
26,
77,
17
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| 13
| 3
|
[
1,
1,
1
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[
"hme21_val_1671"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9619077155728607350013403
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| 2025-04-16T21:37:22
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -119.242109
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[] | null | null | null | null | null | null | 1.745331
| 0.868975
| null |
CO_1225436145653317008294883
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[
true,
true,
true
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Ag8Fe8Mo16
|
AgFeMo2
|
A2BC
|
[
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"Fe",
"Mo"
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[
0.25,
0.25,
0.5
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[
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26,
26,
26,
26,
47,
47,
47,
47,
47,
47,
47,
47
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"hme21_val_573"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9619306456276126552657248
|
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| 2025-04-16T18:14:38
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -66.815562
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[
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] |
[] | null | null | null | null | null | null | 4.536125
| 1.801089
| null |
CO_1328432326618274348947650
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[
true,
true,
true
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CHAlClCu2FeNPbPdPt2Si2Sn2
|
AlCClCu2FeHNPbPdPt2Si2Sn2
|
A2B2C2D2EFGHIJKL
|
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DS_vf8hkwxhibio_0
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CO_7672944418851368384855244
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N8Pb8Sc8Sn8
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NPbScSn
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3102056441881900376129487
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| 2025-04-16T21:43:25
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.148601
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CO_3575222407007288240479962
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[
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true
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H2Au2CaClFeIrMgNiOPbRhSnV2
|
Au2CaClFeH2IrMgNiOPbRhSnV2
|
A2B2C2DEFGHIJKLM
|
[
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17,
12,
79,
79,
82,
8
] | 16
| 13
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3102831794534600388007128
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| 2025-04-16T21:12:44
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -95.642428
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[] | null | null | null | null | null | null | 5.857085
| 2.797214
| null |
CO_2380127334758267461317865
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[
true,
true,
true
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Au28Si4
|
Au7Si
|
A7B
|
[
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[
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79,
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14,
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3108815521442305608378359
|
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| 2025-04-16T22:03:29
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -103.841216
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[
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CO_5927045927554963495205267
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Al16Sn16
|
AlSn
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AB
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[
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0.5,
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9638727146212126298910578
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| 2025-04-17T18:26:41
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.687482
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CO_4305487643913921120107455
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[
true,
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true
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Ca16N16
|
CaN
|
AB
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9642918663915000699222737
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| 2025-04-16T18:32:22
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -24.982282
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[
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[] | null | null | null | null | null | null | 1.907318
| 1.048933
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CO_8248848107231432883368989
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[
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[
true,
true,
true
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BaCaClFeNPPbRu
|
BaCaClFeNPPbRu
|
ABCDEFGH
|
[
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"Fe",
"N",
"P",
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[
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[
82,
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26,
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17,
44
] | 8
| 8
| 3
|
[
1,
1,
1
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[
"hme21_val_389"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9640391245884751195025116
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| 2025-04-16T18:47:34
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -128.491547
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[
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[] | null | null | null | null | null | null | 12.809718
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CO_6626754163016165323415843
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.307534
| 3.16083
| null |
CO_3280317214551792732542974
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[
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[
true,
true,
true
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CAl3Ba2CaCl2CrCu3FFe2IrK2Mn2Na2OPb2PdSc2SiZn2
|
Al3Ba2CCaCl2CrCu3FFe2IrK2Mn2Na2OPb2PdSc2SiZn2
|
A3B3C2D2E2F2G2H2I2J2K2LMNOPQRS
|
[
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"Ca",
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"Cr",
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"F",
"Fe",
"Ir",
"K",
"Mn",
"Na",
"O",
"Pb",
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13,
46,
25,
25,
20,
19,
19
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| 19
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1615"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9652353813148156940599502
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| 2025-04-16T19:02:23
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -136.199583
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[
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[] | null | null | null | null | null | null | 6.279531
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CO_1206576081039494219963287
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[
true,
true,
true
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C8Co8Na8Rh8
|
CCoNaRh
|
ABCD
|
[
"C",
"Co",
"Na",
"Rh"
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[
0.25,
0.25,
0.25,
0.25
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45,
45,
45,
45,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1430"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_9659741797608607227867147
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| 2025-04-16T15:42:56
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -110.09851
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[
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[
1.4186639,
0.54562104,
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] |
[] | null | null | null | null | null | null | 5.659373
| 2.30562
| null |
CO_4695989346716770593465863
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[
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4.76817167
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] |
[
true,
true,
true
] |
Al8Sc8Sn8Zn8
|
AlScSnZn
|
ABCD
|
[
"Al",
"Sc",
"Sn",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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21,
21,
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50,
50,
50,
50,
50,
50,
50,
13,
13,
13,
13,
13,
13,
13,
13
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2006"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9656773223698243251624118
|
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| 2025-04-16T21:51:00
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -7.953502
|
[
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[] | null | null | null | null | null | null | 1.697263
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| null |
CO_5292046092256713972921544
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[
true,
true,
true
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AgCa2LiNaNiSnZn
|
AgCa2LiNaNiSnZn
|
A2BCDEFG
|
[
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[
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20,
3
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| 7
| 3
|
[
1,
1,
1
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[
"hme21_val_2170"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9656517099506132623743078
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| 2025-04-16T16:08:09
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -135.856335
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[] | null | null | null | null | null | null | 10.888922
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| null |
CO_1077765984680262435963151
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[
7.4505009,
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[
true,
true,
true
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Cl8Mg8O8Ru8
|
ClMgORu
|
ABCD
|
[
"Cl",
"Mg",
"O",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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12,
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17,
17,
17,
17,
17,
17,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2000"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3130204502099739225257648
|
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| 2025-04-16T16:49:26
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -101.281157
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[
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[
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0.62248738,
-0.89447567
]
] |
[] | null | null | null | null | null | null | 5.145052
| 2.33559
| null |
CO_1048283803321747838934710
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[
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] |
[
true,
true,
true
] |
Ca8Fe8Mo8Pb8
|
CaFeMoPb
|
ABCD
|
[
"Ca",
"Fe",
"Mo",
"Pb"
] |
[
0.25,
0.25,
0.25,
0.25
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82,
82,
82,
82,
82,
82,
82,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_288"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3143648661391155320714398
|
314364866139115532071439828342245004017552234193122752069685004206061171696426848201941070765473255324900966384804508663944691008034163769026213996384925
| 2025-04-16T21:37:22
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -19.775781
|
[
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],
[
0.20521395,
0.89895103,
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]
] |
[] | null | null | null | null | null | null | 1.835645
| 0.916974
| null |
CO_1157080481491188006569388
|
11570804814911880065693881327247288178436797231345089496043148575714483117179474342416416882833164819779427836600585595435693897085673956248118332834033790
|
10378001775352657533300888675742742453794011193055501670083641588915413622348121134191236039447857480631661977838603926743140863386334214187142156947635673
|
[
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] |
[
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[
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[
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[
1.74425724,
2.24973258,
6.82757522
],
[
0.24928006,
0.96704626,
4.80954549
]
] |
[
true,
true,
true
] |
AgAuMoNaNiPdRhRu
|
AgAuMoNaNiPdRhRu
|
ABCDEFGH
|
[
"Ag",
"Au",
"Mo",
"Na",
"Ni",
"Pd",
"Rh",
"Ru"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
42,
79,
44,
11,
45,
28,
46,
47
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_523"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9660896121927506742172273
|
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| 2025-04-16T18:05:35
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.910437
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[] | null | null | null | null | null | null | 5.344754
| 2.086621
| null |
CO_9995046134745139362546787
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true
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HAgAl2BaCoCr2Ir2NNiPSiSnV
|
AgAl2BaCoCr2HIr2NNiPSiSnV
|
A2B2C2DEFGHIJKLM
|
[
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"Ba",
"Co",
"Cr",
"H",
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"Ni",
"P",
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77,
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14,
50,
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47,
23
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| 13
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9661192912323991732246218
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| 2025-04-16T16:33:01
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -142.643025
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[] | null | null | null | null | null | null | 8.70827
| 2.801827
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CO_2775853982046530614825043
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[
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true,
true
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Cl8P8Sn8Ti8
|
ClPSnTi
|
ABCD
|
[
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[
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15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_1856"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9662890846781462894798320
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| 2025-04-16T17:08:25
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -147.007229
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[] | null | null | null | null | null | null | 5.732955
| 2.053494
| null |
CO_7089356542665329230610251
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true
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H4AuCaClCoFFe2In2IrLiMn3NNaPPd2Pt2Rh3RuS2V
|
AuCaClCoFFe2H4In2IrLiMn3NNaPPd2Pt2Rh3RuS2V
|
A4B3C3D2E2F2G2H2IJKLMNOPQRST
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| 20
| 3
|
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9664258362578799325508082
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| 2025-04-16T20:34:49
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -69.610077
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Cu16Pb16
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CuPb
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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C4H2Au4Ba4Cl2Fe2Ir2Li2Mo2Ni2Sc2Sn4
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Au2Ba2C2ClFeHIrLiMoNiScSn2
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A2B2C2D2EFGHIJKL
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| 12
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3155169414941866211252557
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_6892820753823513300567298
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Ag16Ru16
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AgRu
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-17T18:26:41
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Cu4In28
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CuIn7
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A7B
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T18:29:13
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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HAuBaCl4Cr2CuIrLi2Mo3NPbPdPt2Rh2RuScSi3TiV3
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AuBaCl4Cr2CuHIrLi2Mo3NPbPdPt2Rh2RuScSi3TiV3
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A4B3C3D3E2F2G2H2IJKLMNOPQRS
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9686798913887131235497520
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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Ir8Rh16Ru8
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IrRh2Ru
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A2BC
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Al8Pd8Ti8Zn8
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AlPdTiZn
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ABCD
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[
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| null | null | null |
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PO_9678575847010116198329462
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| 2025-04-16T16:23:41
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CHAuBaCa2ClCo2CrInLi2MnNi2OPPb2PdRhSSiSnTiV5Zn
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AuBaCCa2ClCo2CrHInLi2MnNi2OPPb2PdRhSSiSnTiV5Zn
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A5B2C2D2E2F2GHIJKLMNOPQRSTUVW
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| 23
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9679085925310253031710473
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| 2025-04-16T17:08:25
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -125.608526
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[] | null | null | null | null | null | null | 14.904874
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CO_3402061574452752924655767
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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[] | null | null | null | null | null | null | 11.542038
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CO_8784023190646186505504955
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true
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C2AgAl3BaFFe2In3Ir2K2Mo2NPPb2PdRh3Sc2V2Zn
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AgAl3BaC2FFe2In3Ir2K2Mo2NPPb2PdRh3Sc2V2Zn
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A3B3C3D2E2F2G2H2I2J2K2LMNOPQR
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T17:07:03
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.54964
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CO_7251525295918242733203451
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Ca16Mo16
|
CaMo
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AB
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[
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| 2
| 3
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9710610145181690794322425
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| 2025-04-16T15:45:50
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -106.386382
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[] | null | null | null | null | null | null | 4.990127
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CO_1104452640992856288663393
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true
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Mg16Pd16
|
MgPd
|
AB
|
[
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| 2
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9708305879744770861340423
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| 2025-04-16T16:00:45
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -110.82792
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[
0.2612384,
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0.00562783
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] |
[] | null | null | null | null | null | null | 3.592929
| 1.459729
| null |
CO_9304795944794090504310836
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[
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[
true,
true,
true
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Mn16Zn16
|
MnZn
|
AB
|
[
"Mn",
"Zn"
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[
0.5,
0.5
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[
25,
25,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_535"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_9692593708634933357591404
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| 2025-04-17T18:06:06
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -95.166616
|
[
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[
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[] | null | null | null | null | null | null | 2.082425
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CO_8662998186586716507601360
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[
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[
true,
true,
true
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Ca16Mo16
|
CaMo
|
AB
|
[
"Ca",
"Mo"
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[
0.5,
0.5
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[
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42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1071"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_9692444868204201023402543
|
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| 2025-04-16T17:54:05
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -29.658834
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[
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[
-0.27065003,
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1.69119121
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] |
[] | null | null | null | null | null | null | 3.09523
| 1.683063
| null |
CO_1302831047795629493588625
|
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[
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[
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[
0.79566133,
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3.05191938
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] |
[
true,
true,
true
] |
AlCuMoOPtTiVZn
|
AlCuMoOPtTiVZn
|
ABCDEFGH
|
[
"Al",
"Cu",
"Mo",
"O",
"Pt",
"Ti",
"V",
"Zn"
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[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
42,
23,
29,
13,
30,
8,
22,
78
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_614"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9697081747498783046718292
|
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| 2025-04-16T16:33:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -141.37133
|
[
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4.47584957
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[
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0.29465117,
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]
] |
[] | null | null | null | null | null | null | 12.705072
| 4.257205
| null |
CO_1226493519945354238038682
|
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CClCo2FeHInK2Mn2MoNNaO2Pd2RhRu5S2ScSnTiVZn2
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A5B2C2D2E2F2G2H2IJKLMNOPQRSTU
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T15:42:40
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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BaClCrInIrORhRu
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BaClCrInIrORhRu
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_9704984031849304653946252
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_7253852782094884063429531
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F16Pd16
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FPd
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AB
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| 2
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_9716434526383011957712261
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| 2025-04-17T18:37:27
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1326617356605909206648997
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[
6.99257416,
6.13579683,
6.76871237
]
] |
[
true,
true,
true
] |
Ag8Al8Au8V8
|
AgAlAuV
|
ABCD
|
[
"Ag",
"Al",
"Au",
"V"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
23,
23,
23,
23,
23,
23,
23,
23,
79,
79,
79,
79,
79,
79,
79,
79,
13,
13,
13,
13,
13,
13,
13,
13
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_985"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_9724624760753404333086625
|
9724624760753404333086625533614283046001542861016060982075914905563760148681691835879877821719248821432180117110730815279930626852871049553279172120092427
| 2025-04-17T18:37:27
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -98.491313
|
[
[
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[
-1.15684266,
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2.29197039
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] |
[] | null | null | null | null | null | null | 4.756727
| 2.440728
| null |
CO_1339049989955533961821199
|
13390499899555339618211991273305308252522411532418854811160866449206788939362628433515074158369550151218014849875574437752994610145137446552375638240822289
|
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|
[
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[
0,
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0
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[
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8
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[
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[
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2.56063408
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[
4.95247776,
5.3173892,
5.56238248
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] |
[
true,
true,
true
] |
H4Au2BaCa2Cl2CoCrFFe2In2K2NaPRh2SiSn2V2Zn3
|
Au2BaCa2Cl2CoCrFFe2H4In2K2NaPRh2SiSn2V2Zn3
|
A4B3C2D2E2F2G2H2I2J2K2LMNOPQR
|
[
"Au",
"Ba",
"Ca",
"Cl",
"Co",
"Cr",
"F",
"Fe",
"H",
"In",
"K",
"Na",
"P",
"Rh",
"Si",
"Sn",
"V",
"Zn"
] |
[
0.0625,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.125,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.09375
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1,
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23,
23,
20,
20,
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19,
49,
49,
17,
17,
30,
30,
30,
45,
45,
50,
50,
26,
26,
9,
11,
56
] | 32
| 18
| 3
|
[
1,
1,
1
] |
[
"hme21_val_858"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
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