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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CrFeLiRh2STiZn
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CrFeLiRh2STiZn
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Au2Ca2Co2Cr2Ir2Mg2O4P2Pb2Pd2Rh2Sc4Sn2V2
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AuCaCoCrIrMgO2PPbPdRhSc2SnV
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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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| 2025-04-16T17:17:21
|
DS_cpgyq72fs7uk_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 | 5.485832
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CO_1160291734115795592978715
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Ag4Ba2Co2Cu2F2Ir2K2Li2Mg2Pb2Pd4Pt2Ru2Sc2
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Ag2BaCoCuFIrKLiMgPbPd2PtRuSc
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A2B2CDEFGHIJKLMN
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| 14
| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1026146560659708021247616
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| 2025-04-16T16:09:45
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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Pb28Pt4
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Pb7Pt
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5019864365000202246676926
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ca32
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Ca
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A
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5015749246916660964210773
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CHInIrLi2MoZn
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CHInIrLi2MoZn
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A2BCDEFG
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1072799244934966827010475
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ag16F16
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AgF
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1027171730688399281555123
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ag8Ca8Li8Pb8
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AgCaLiPb
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ABCD
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[
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47
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1073735554155485043975166
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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true
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Mn16Rh16
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MnRh
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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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PO_1072579245466632022631492
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DS_cpgyq72fs7uk_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 | 4.907077
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CO_1246912429075786345134822
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[
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true
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Ca8Mn8Na8Zn8
|
CaMnNaZn
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ABCD
|
[
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[
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| 4
| 3
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[
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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_5038413207362979381578123
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| 2025-04-16T19:57:36
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -166.340492
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[] | null | null | null | null | null | null | 3.599261
| 1.781226
| null |
CO_2580137296894783727899518
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Ca8Cr8Pt8Sc8
|
CaCrPtSc
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ABCD
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[
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[
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78,
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78,
78,
78,
78,
78
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| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_1839"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5034206921094427482796101
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| 2025-04-16T16:42:03
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DS_cpgyq72fs7uk_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 | 6.238779
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CO_4267131050254551740138951
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H2Cl2Cr2Fe2In2K2Li4Mo2Ni2P2Pt2Sc2Si2V2Zn2
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ClCrFeHInKLi2MoNiPPtScSiVZn
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A2BCDEFGHIJKLMNO
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| 15
| 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_1027254807280599701983080
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| 2025-04-16T18:06:19
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -125.843328
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[] | null | null | null | null | null | null | 1.428631
| 0.710965
| null |
CO_3652437387606328344426523
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Ag2Au6Ba2Co2Cr2Fe2In2Mn4Mo2Ni2V6
|
AgAu3BaCoCrFeInMn2MoNiV3
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A3B3C2DEFGHIJK
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[
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| 11
| 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_1027215701834678460897701
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| 2025-04-17T17:56:16
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -80.45426
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| 2025-04-16T15:44:12
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CAgAlAuCaCuMoN2NaOPbPtRuSSn
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AgAlAuCCaCuMoN2NaOPbPtRuSSn
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A2BCDEFGHIJKLMNO
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T17:26:47
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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HBaKSiTiVZn2
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BaHKSiTiVZn2
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5061639153185665045922056
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| 2025-04-16T21:51:46
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_1184279888678634713676312
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CAg2AlCo3CrCuFe2In2Ir2K3LiMo2NiOPbRuSSc2SiVZn2
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Ag2AlCCo3CrCuFe2In2Ir2K3LiMo2NiOPbRuSSc2SiVZn2
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A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5071630856129520956022668
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| 2025-04-16T16:04:40
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1250683240463112893854079
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true
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Cl8Mo8Na8S8
|
ClMoNaS
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ABCD
|
[
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[
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17,
17,
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17,
17,
17,
17,
17
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| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_731"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5064801458084281360787497
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| 2025-04-16T21:51:46
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
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CO_1055636591209312042778327
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true,
true,
true
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Cl8Co8F8Sc8
|
ClCoFSc
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ABCD
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[
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[
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9
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| 4
| 3
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[
1,
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1
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[
"hme21_test_1354"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5069241077777557775049619
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| 2025-04-16T16:48:30
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DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 4.744507
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CO_2510777567195587103445977
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H2Al2Ba2Co2In4Li4Mg2Pt4Rh2Ru2Ti2V4
|
AlBaCoHIn2Li2MgPt2RhRuTiV2
|
A2B2C2D2EFGHIJKL
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[
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"Mg",
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| 12
| 3
|
[
1,
1,
1
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[
"hme21_test_1936"
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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_1074796967551180336211806
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| 2025-04-16T18:47:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -139.942822
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[
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[] | null | null | null | null | null | null | 12.96105
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CO_3665555742594438463672005
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[
true,
true,
true
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Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
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[
0.3333333333333333,
0.6666666666666666
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| 2
| 3
|
[
1,
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1076411404659677216193255
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| 2025-04-16T15:43:53
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DS_cpgyq72fs7uk_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 | 12.470658
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CO_4676864570191762680617568
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true,
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true
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Pb16Ru16
|
PbRu
|
AB
|
[
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[
0.5,
0.5
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82,
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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_1075361528563114667858745
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| 2025-04-16T21:37:17
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -31.31261
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[
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[] | null | null | null | null | null | null | 2.909707
| 1.591756
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CO_1134991382618707674483030
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[
true,
true,
true
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CBaClMoPdRhSn2
|
BaCClMoPdRhSn2
|
A2BCDEFG
|
[
"Ba",
"C",
"Cl",
"Mo",
"Pd",
"Rh",
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[
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0.25
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50,
45,
17,
56,
6
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| 7
| 3
|
[
1,
1,
1
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[
"hme21_test_1836"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5074592231495317978317715
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| 2025-04-16T18:44:03
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -53.173254
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[
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[] | null | null | null | null | null | null | 5.209553
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CO_8615032589214587243062570
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[
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4.04107598
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[
true,
true,
true
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Cu28Ti4
|
Cu7Ti
|
A7B
|
[
"Cu",
"Ti"
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[
0.875,
0.125
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[
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29,
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29,
22,
22,
22,
22
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Au32
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Au
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1077023940513631096489161
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AgAlFeLiMgMoPtZn
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AgAlFeLiMgMoPtZn
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ABCDEFGH
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:23:51
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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BaCaClCuFeKScSi
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BaCaClCuFeKScSi
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ABCDEFGH
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| 8
| 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_1076803641009507704266217
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[
true,
true,
true
] |
Al8Fe8Rh8Si8
|
AlFeRhSi
|
ABCD
|
[
"Al",
"Fe",
"Rh",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
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[
14,
14,
14,
14,
14,
14,
14,
14,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2334"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5100620949472452069467593
|
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| 2025-04-16T16:00:45
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -240.656158
|
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[
1.91554125,
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] |
[] | null | null | null | null | null | null | 6.988856
| 2.242583
| null |
CO_5076490546811140112340630
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5.88359939
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[
8.43138058,
6.9295571,
4.0511328
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] |
[
true,
true,
true
] |
Ir16Ru16
|
IrRu
|
AB
|
[
"Ir",
"Ru"
] |
[
0.5,
0.5
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[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
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77,
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77,
77,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_824"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5095704259457254119997261
|
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| 2025-04-17T18:37:27
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -108.059557
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[
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[
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] |
[] | null | null | null | null | null | null | 4.340357
| 1.967889
| null |
CO_1636919796156725753709461
|
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[
7.53006496,
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] |
[
true,
true,
true
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Ca16Si16
|
CaSi
|
AB
|
[
"Ca",
"Si"
] |
[
0.5,
0.5
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[
20,
20,
20,
20,
20,
20,
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20,
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20,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1489"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5095840579432892149691006
|
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| 2025-04-16T19:57:47
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -60.36907
|
[
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[
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] |
[] | null | null | null | null | null | null | 4.874201
| 2.641945
| null |
CO_4218993790041129532155347
|
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In28Sn4
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In7Sn
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A7B
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_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 | 2.763509
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CO_1203016289188678008853815
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[
7.60038338,
6.0365426,
3.79917094
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] |
[
true,
true,
true
] |
Mn32
|
Mn
|
A
|
[
"Mn"
] |
[
1
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[
25,
25,
25,
25,
25,
25,
25,
25,
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25,
25,
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25,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1882"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5132274676223575510640265
|
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| 2025-04-16T16:08:40
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -31.576972
|
[
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0.61190581
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[
0.34110728,
0.01879966,
0.21733273
]
] |
[] | null | null | null | null | null | null | 2.034114
| 1.033664
| null |
CO_1852025022743413999362061
|
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[
7.83911278,
1.5706988,
2.97876806
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] |
[
true,
true,
true
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CuFe2MoPPdRhTi
|
CuFe2MoPPdRhTi
|
A2BCDEFG
|
[
"Cu",
"Fe",
"Mo",
"P",
"Pd",
"Rh",
"Ti"
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[
0.125,
0.25,
0.125,
0.125,
0.125,
0.125,
0.125
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[
22,
15,
26,
26,
45,
46,
29,
42
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1093"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5135924472858503976133217
|
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| 2025-04-16T15:45:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -167.545972
|
[
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[
0.30632597,
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1.19695703
]
] |
[] | null | null | null | null | null | null | 9.304425
| 3.085699
| null |
CO_1323300074754944788038567
|
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[
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[
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0.71688901
],
[
5.37588647,
5.03694356,
3.36382825
]
] |
[
true,
true,
true
] |
Pb16Ru16
|
PbRu
|
AB
|
[
"Pb",
"Ru"
] |
[
0.5,
0.5
] |
[
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_900"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5109946316784827193260773
|
5109946316784827193260773814421310750930818359382485067862650879904741041133192992783804942405458682669692117046501381660066330492589560230110992456371461
| 2025-04-16T21:29:37
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.709587
|
[
[
1.11035872,
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0.16109073
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[
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[
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[
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[
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[
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[
0.32778828,
0.41810937,
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],
[
0.80206806,
-2.05527037,
-5.60586471
]
] |
[] | null | null | null | null | null | null | 6.206787
| 2.216799
| null |
CO_4368588350412685713823546
|
4368588350412685713823546231772999753504277309682317185847991314656019736036768120856069384326061913656910890826624253072067803493250607897139513366298232
|
9031843352000852921769010318761123735599332568751681407350295137616292257389654848622297429088317025271604176410951892144012533031976112543462387831968639
|
[
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[
0,
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0
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[
0,
0,
8.8
]
] |
[
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[
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[
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[
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[
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[
3.23268,
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2.7563697
],
[
5.23566173,
1.24227391,
1.2945871
]
] |
[
true,
true,
true
] |
HClCoInIrLiPdSn
|
ClCoHInIrLiPdSn
|
ABCDEFGH
|
[
"Cl",
"Co",
"H",
"In",
"Ir",
"Li",
"Pd",
"Sn"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
3,
49,
50,
46,
17,
77,
27,
1
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1759"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5103872484053567016991903
|
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| 2025-04-16T17:18:29
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -130.986708
|
[
[
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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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1.25847814
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[
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],
[
2.37363985,
-0.92741091,
2.83494058
]
] |
[] | null | null | null | null | null | null | 7.114626
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CO_4339760391302273750241815
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C2Ca2Cl4Ir2K2Li2Na2Pd2Pt2Ru2Sc2Si4Sn2Zn2
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CCaCl2IrKLiNaPdPtRuScSi2SnZn
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A2B2CDEFGHIJKLMN
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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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
| null | null | null |
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PO_5110810488089028281476046
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| 2025-04-16T18:28:12
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_1774720878821282593315964
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AgBaCaCuFIrMgN3Ni2O2P4Pb3PdRuSSi2Sn2V3Zn
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AgBaCaCuFIrMgN3Ni2O2P4Pb3PdRuSSi2Sn2V3Zn
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A4B3C3D3E2F2G2H2IJKLMNOPQRS
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| 19
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5116516073102197416556334
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| 2025-04-16T20:32:45
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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AlAuCCoF2Li3MoNaOPtRuScTi
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DS_cpgyq72fs7uk_0
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Li4Ru28
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LiRu7
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A7B
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AlAu3ClCoCrLi2MnMoOPt2RuSn
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| 2025-04-16T21:51:46
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DS_cpgyq72fs7uk_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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PO_1081178876029905980427040
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| 2025-04-16T17:18:25
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -146.106899
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O16S16
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| 2025-04-16T21:22:14
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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| 2
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1030102715986099973781427
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CAgAlAuCoCrFMnNiPRh3RuTiZn
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AgAlAuCCoCrFMnNiPRh3RuTiZn
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A3BCDEFGHIJKLMN
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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HAgAuIrNaRhSSn
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AgAuHIrNaRhSSn
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ABCDEFGH
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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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| 2025-04-16T16:29:35
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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C3HAlAu2CaCl2Cr2Cu2FLiMgMnMoO2P2PbPdPt2ScSiSnVZn
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AlAu2C3CaCl2Cr2Cu2FHLiMgMnMoO2P2PbPdPt2ScSiSnVZn
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A3B2C2D2E2F2G2H2IJKLMNOPQRSTUVW
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| 23
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5133870181891731886346427
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| 2025-04-16T21:56:50
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1050652655579905022860895
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true,
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true
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C2H2AlAuBa3Ca2ClCoCrIn3LiMgMn3MoNi2OPbRhS2Ti2
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AlAuBa3C2Ca2ClCoCrH2In3LiMgMn3MoNi2OPbRhS2Ti2
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A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ca2Co2Mo4N4P4Pb2Pd2Ru4Sc2Sn2Ti2Zn2
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CaCoMo2N2P2PbPdRu2ScSnTiZn
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1080737984883679076198226
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| 2025-04-16T17:29:10
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DS_cpgyq72fs7uk_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 | 6.843555
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CO_7713748135360745791537973
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HAlAu2Ba2CaClCo2CuF2Fe2In3MgMoNa3Ni2OPRh2Ru2Sn
|
AlAu2Ba2CaClCo2CuF2Fe2HIn3MgMoNa3Ni2OPRh2Ru2Sn
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A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1030996095715303286228254
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| 2025-04-16T19:05:56
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AgBa2Ca2ClCr3CuFeHK3Li2MoNaNi3OPPdPtSSc4Sn
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| 20
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T17:32:29
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DS_cpgyq72fs7uk_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 | 5.458572
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Cl16Mg16
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[
5.27708738,
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[
true,
true,
true
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Li16Sn16
|
LiSn
|
AB
|
[
"Li",
"Sn"
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[
0.5,
0.5
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3,
3,
3,
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3,
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3,
3,
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3,
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3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_614"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5168170898361921910065255
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| 2025-04-16T18:49:22
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -138.019036
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[
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[] | null | null | null | null | null | null | 7.728783
| 3.303639
| null |
CO_5448930386940727780448948
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5448930386940727780448948737159203443052764407945927531826852160936228500693026161059894910839412845512606347010337901359610290901872650671662252968822543
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[
3.65835774,
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[
true,
true,
true
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Au8In8Ir8P8
|
AuInIrP
|
ABCD
|
[
"Au",
"In",
"Ir",
"P"
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[
0.25,
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0.25,
0.25
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77,
77,
77,
77,
77,
15,
15,
15,
15,
15,
15,
15,
15
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2217"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5174663288096990363687548
|
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| 2025-04-16T20:05:02
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -76.081427
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[
0.00508,
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[] | null | null | null | null | null | null | 1.469892
| 0.612062
| null |
CO_9566696599694688358321838
|
9566696599694688358321838580836929585378766726860256512511448153915356859604256914722047140791005572745150706808618880241876778380771508532285814974737833
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[
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] |
[
true,
true,
true
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Ag8Ca8Li8Pb8
|
AgCaLiPb
|
ABCD
|
[
"Ag",
"Ca",
"Li",
"Pb"
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[
0.25,
0.25,
0.25,
0.25
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82,
82,
82,
82,
82,
47,
47,
47,
47,
47,
47,
47,
47
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_796"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5180065138580840141678854
|
5180065138580840141678854468326125693744835181868793379563594841280255147239974457092200222621308628947214838632919287551330913369189199719507402874466465
| 2025-04-16T21:13:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -113.655001
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[
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[
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] |
[] | null | null | null | null | null | null | 4.183546
| 1.906199
| null |
CO_4987415059505924877255447
|
498741505950592487725544739185888150918470120291809607143938695888325788961044770784221094806034206375856038718822947345995373953690482896165193371249181
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CHAg4AuBa2Cl3Co2CrFFe2Ir2Mg2MoNNaNi3PbPdPtRh
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Ag4AuBa2CCl3Co2CrFFe2HIr2Mg2MoNNaNi3PbPdPtRh
|
A4B3C3D2E2F2G2H2IJKLMNOPQRST
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27,
27,
82,
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78
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| 20
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|
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5190790688453032805653576
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| 2025-04-16T21:52:07
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DS_cpgyq72fs7uk_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 | 4.144804
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CO_5321189912130988016101343
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true
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In28Sn4
|
In7Sn
|
A7B
|
[
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[
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49,
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_336"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1084689181022935043255007
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| 2025-04-16T15:44:09
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DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -38.723701
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[
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[] | null | null | null | null | null | null | 7.104489
| 3.942349
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CO_3004665125324826286693369
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true
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CCoCrO3PdSc
|
CCoCrO3PdSc
|
A3BCDEF
|
[
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"O",
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[
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[
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21,
6,
24,
27,
46
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| 6
| 3
|
[
1,
1,
1
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[
"hme21_test_1706"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1032876152802185277034590
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| 2025-04-16T15:18:29
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -91.454384
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[
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CO_1176957003830419518865674
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[
true,
true,
true
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Ba16Si16
|
BaSi
|
AB
|
[
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"Si"
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[
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0.5
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56,
56,
56,
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56,
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56,
56,
56
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2156"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5206089370595476395331912
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| 2025-04-16T21:28:46
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -97.300461
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[] | null | null | null | null | null | null | 3.584579
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CO_2202098563777649284965425
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Fe16In16
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FeIn
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5207549648563116973627458
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| 2025-04-16T18:30:08
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -20.303967
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[] | null | null | null | null | null | null | 1.022796
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CO_5770275348856589350353219
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true,
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true
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CaCoInMgMnPVZn
|
CaCoInMgMnPVZn
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ABCDEFGH
|
[
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| 8
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[
1,
1,
1
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[
"hme21_test_2027"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1083565751953628342287775
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| 2025-04-16T15:42:59
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -120.696808
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CO_1258367133192048279024756
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true,
true,
true
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C3HAg2Au2CaClCuF2IrKMoNNa3OPb2PdPtRuS4SiZn
|
Ag2Au2C3CaClCuF2HIrKMoNNa3OPb2PdPtRuS4SiZn
|
A4B3C3D2E2F2G2HIJKLMNOPQRSTU
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| 21
| 3
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1,
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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_1032393066953637698550972
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| 2025-04-16T16:23:10
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -150.574136
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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Ag16F16
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AgF
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AB
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PO_5212609210462524153323196
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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H16Au16
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AuH
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AB
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PO_5215714958288462848908935
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| 2025-04-16T16:04:01
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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HAl2CaIrMoRuSn
|
Al2CaHIrMoRuSn
|
A2BCDEFG
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[
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[
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PO_5215883448881253157290927
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| 2025-04-16T21:43:25
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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true
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C3HAlAu2CaCuIrK3MgN2NaNi2P2Pb3PtRu2S2ScSiZn
|
AlAu2C3CaCuHIrK3MgN2NaNi2P2Pb3PtRu2S2ScSiZn
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1085356998005629888498152
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| 2025-04-16T17:41:23
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_8190405647674220911527922
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H2Al2Au2Ca2In2Ir2Li2Mg2Mn2Mo2N4Pb2S2Sc2Sn2
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AlAuCaHInIrLiMgMnMoN2PbSScSn
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A2BCDEFGHIJKLMNO
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| 15
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[
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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_1085310326105499195985357
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| 2025-04-16T17:48:04
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DS_cpgyq72fs7uk_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 | 7.669732
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CO_1154564693246429219555072
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Cu4Pd28
|
CuPd7
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A7B
|
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[
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1084930667089647213192600
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| 2025-04-16T20:11:35
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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Cl16Co16
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ClCo
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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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PO_1085765990935354474336810
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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C8Cu8O8V8
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CCuOV
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ABCD
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5221016751171800111448836
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| 2025-04-16T16:26:20
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ni32
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Ni
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A
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| 1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1033330873475950882482483
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| 2025-04-16T17:06:57
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DS_cpgyq72fs7uk_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 | 3.994892
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CO_3707346747662017035832364
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Na4V28
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NaV7
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A7B
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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
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PO_1033556265040476963607582
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| 2025-04-16T16:04:50
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_1324083593723782546917990
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C2Ag2Au2Ca2Cr2F2Mn2Mo2Na2P2Pt2Rh2S2Sc2Si2Sn2
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AgAuCCaCrFMnMoNaPPtRhSScSiSn
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ABCDEFGHIJKLMNOP
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| 16
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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_1086398208984687010150127
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| 2025-04-16T18:31:06
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DS_cpgyq72fs7uk_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 | 1.699977
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CO_1141378133360036657103280
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AgAlAuCuPdSc2Ti
|
AgAlAuCuPdSc2Ti
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A2BCDEFG
|
[
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| 7
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1034074869143567723662430
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| 2025-04-16T22:04:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -163.422054
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[
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[] | null | null | null | null | null | null | 5.983894
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CO_8440557963706821725713268
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[
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true,
true
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Ag8P8Sc16
|
AgPSc2
|
A2BC
|
[
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[
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15,
15,
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15,
15,
15,
15,
15
] | 32
| 3
| 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_1087970988989944115735598
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| 2025-04-16T21:43:25
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -166.510888
|
[
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Rh16Sn16
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AB
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DS_cpgyq72fs7uk_0
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_3648519454390975964691752
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27,
27,
27,
27,
27,
27,
27,
27,
27,
1,
1,
1,
1
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_919"
] | 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_5235308267626436530892639
|
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| 2025-04-16T16:46:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -68.883276
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[
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[] | null | null | null | null | null | null | 4.625011
| 1.85179
| null |
CO_3248916188021665832227733
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[
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[
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[
true,
true,
true
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Al2Au2Ba2Fe2Ir2Ni2Ru2Sn2
|
AlAuBaFeIrNiRuSn
|
ABCDEFGH
|
[
"Al",
"Au",
"Ba",
"Fe",
"Ir",
"Ni",
"Ru",
"Sn"
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[
0.125,
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0.125,
0.125,
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26,
26,
28,
28,
79,
79,
50,
50,
77,
77,
44,
44
] | 16
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1118"
] | 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_5236048040262151800082521
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| 2025-04-16T18:44:03
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.885589
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[
1.03499044,
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[] | null | null | null | null | null | null | 3.269388
| 1.543075
| null |
CO_5258929672692502098877059
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[
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[
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[
6.55545181,
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] |
[
true,
true,
true
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H3AlAuCaClCo2Cr3Cu2FIn2K2LiMo2NaPbPtRhS2Sn2Ti2
|
AlAuCaClCo2Cr3Cu2FH3In2K2LiMo2NaPbPtRhS2Sn2Ti2
|
A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
|
[
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"Cl",
"Co",
"Cr",
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"F",
"H",
"In",
"K",
"Li",
"Mo",
"Na",
"Pb",
"Pt",
"Rh",
"S",
"Sn",
"Ti"
] |
[
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0.03125,
0.0625,
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0.03125,
0.09375,
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0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.0625
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1,
1,
1,
24,
24,
24,
3,
50,
50,
82,
78,
29,
29
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_225"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1086464167059009717710734
|
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| 2025-04-16T21:43:25
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -187.157043
|
[
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[
-0.53493371,
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]
] |
[] | null | null | null | null | null | null | 7.620348
| 3.117886
| null |
CO_5297364276877705873695981
|
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|
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[
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] |
[
true,
true,
true
] |
Pd16Ru16
|
PdRu
|
AB
|
[
"Pd",
"Ru"
] |
[
0.5,
0.5
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[
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1892"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1087437302930209548931360
|
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| 2025-04-16T22:04:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -209.626695
|
[
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[
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] |
[] | null | null | null | null | null | null | 3.402748
| 1.472686
| null |
CO_5940998598714203239181278
|
5940998598714203239181278059083667126191400281404102620584965552920942336783417798975379187370583461254170278463466089322373897423588807839261789446541617
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[
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
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[
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[
8.44780147,
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] |
[
true,
true,
true
] |
Mn16Ti16
|
MnTi
|
AB
|
[
"Mn",
"Ti"
] |
[
0.5,
0.5
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2286"
] | 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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