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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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AgAlBaCaClFe2Ir3K3MnMo2N2O2P3RhRu3S2SiSnV
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AgAlBaCaClFe2Ir3K3MnMo2N2O2P3RhRu3S2SiSnV
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| 19
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1059630962282337969614576
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| 2025-04-16T21:13:40
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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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CaClMnNNaPPbSi
|
CaClMnNNaPPbSi
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ABCDEFGH
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[
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| 8
| 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_1058592548927517355020057
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| 2025-04-16T17:24:20
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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_5575725162360219196808574
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true
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P32
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P
|
A
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| 1
| 3
|
[
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_1018809573201793611451694
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| 2025-04-16T16:30:05
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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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[
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[] | null | null | null | null | null | null | 1.504271
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CO_9856707423468558553671194
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true
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CAuCaCuFeOPbTi
|
AuCCaCuFeOPbTi
|
ABCDEFGH
|
[
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[
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| 8
| 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_4628032522906207998346386
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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
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DFT-PBE
| -128.227486
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[
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true
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C8Au8F8O8
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AuCFO
|
ABCD
|
[
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[
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6,
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6,
6,
6
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| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_1947"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4639511576949995590089338
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| 2025-04-16T22:04:30
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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 | 7.74013
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CO_5796625213109782132501469
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true
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Ag8Li8Pd8Si8
|
AgLiPdSi
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ABCD
|
[
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| 4
| 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_4637148557985937726009955
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| 2025-04-16T16:49:30
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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 | 5.042921
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CO_9634780992337629870092106
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true
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Mg4Zn28
|
MgZn7
|
A7B
|
[
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[
0.125,
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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_4644929560224544518846945
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| 2025-04-17T17:45:49
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 5.965848
| 2.424688
| null |
CO_8059969398261631959316706
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FeO2
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A2B
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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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AlBa2C2CaCl2CoCrF3In2KLi2MnMoN2PPtRhRu3SSi2Zn
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4632609177359573022703418
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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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AuCaFInLi2MnRu
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AuCaFInLi2MnRu
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4631341891531064267668081
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| 2025-04-16T18:40:27
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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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Pb16Ru16
|
PbRu
|
AB
|
[
"Pb",
"Ru"
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[
0.5,
0.5
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82,
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82,
82,
82,
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82,
82,
82,
82,
82
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_899"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4636825748431475779502311
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| 2025-04-16T16:07:46
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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 | 7.453673
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CO_7073736054982592151358719
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true
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Au4Cl28
|
AuCl7
|
A7B
|
[
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[
0.125,
0.875
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17,
79,
79,
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| 2
| 3
|
[
1,
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1
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[
"hme21_test_1953"
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4635597947251033617212747
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| 2025-04-16T21:37:17
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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 | 12.085621
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CO_3467392953626047365644691
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[
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true
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H3AuBa2Ca2Co2CuFIn3IrKMg2Mo3N2Na2NiRhSc2SiTi
|
AuBa2Ca2Co2CuFH3In3IrKMg2Mo3N2Na2NiRhSc2SiTi
|
A3B3C3D2E2F2G2H2I2J2KLMNOPQRS
|
[
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79,
45
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| 19
| 3
|
[
1,
1,
1
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[
"hme21_test_1087"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1019354493170848621991329
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| 2025-04-16T16:55:24
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -186.562795
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[
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[] | null | null | null | null | null | null | 5.237715
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CO_8125812749537218962240361
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Fe16Ru16
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FeRu
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1019334600630955158697067
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DS_cpgyq72fs7uk_0
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DFT-PBE
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K16Sn16
|
KSn
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AB
|
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4652990545019300258204973
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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 | 4.644065
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CO_1031621782600560795997544
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Pb32
|
Pb
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A
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4660884184189441668438134
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| 2025-04-16T18:08:07
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -138.191913
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[] | null | null | null | null | null | null | 6.175763
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CO_6937030567555128882635700
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H2Ag2Ba2Ca2Cl4Co2Cr2In2Mg2Mn2N2P2S2Ti4
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AgBaCaCl2CoCrHInMgMnNPSTi2
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A2B2CDEFGHIJKLMN
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data/MD/4357/MD_1024398629573454165794357.json
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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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[
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PO_1061245414332096874532676
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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_7609186394787876709496132
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H3Au2ClCo2CrCu2FIr2KLiMg2N2PPbPtRh3SSnTi2V2
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Au2ClCo2CrCu2FH3Ir2KLiMg2N2PPbPtRh3SSnTi2V2
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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_1061922744960424607829236
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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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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_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Cu16Rh16
|
CuRh
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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_4669349148849537249587416
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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 | 4.424966
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Ca16In16
|
CaIn
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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_4671513540438899222689498
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| 2025-04-16T16:28:13
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -132.122909
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:30:02
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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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CAlBaCa2CoCr2Cu3F2In2Ir3K2MnMo2PRhRuSScSiSn3
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AlBaCCa2CoCr2Cu3F2In2Ir3K2MnMo2PRhRuSScSiSn3
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A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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| 20
| 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_4682317048370684453826442
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| 2025-04-16T21:57:13
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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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Pb16Ti16
|
PbTi
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AB
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[
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1020707410260648896441712
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| 2025-04-16T17:35:49
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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 | 19.009829
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CO_2635803024648057237368002
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Al2AuBaCa2CuFe2InMoS2ScTiZn
|
Al2AuBaCa2CuFe2InMoS2ScTiZn
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A2B2C2D2EFGHIJKL
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| 12
| 3
|
[
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1020653200470311678802793
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| 2025-04-16T19:01:02
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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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DS_cpgyq72fs7uk_0
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In28Sn4
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A7B
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DS_cpgyq72fs7uk_0
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DFT-PBE
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Pt16Ru16
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PtRu
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AB
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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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C2Al2AuCaCl3CoCrFKLiMoNNiPb4Pt4RhRuSSiV3
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Al2AuC2CaCl3CoCrFKLiMoNNiPb4Pt4RhRuSSiV3
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A4B4C3D3E2F2GHIJKLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1021667461098369284367648
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| 2025-04-16T21:37:17
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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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[
true,
true,
true
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Pd28Ti4
|
Pd7Ti
|
A7B
|
[
"Pd",
"Ti"
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[
0.875,
0.125
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46,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2335"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1021641401055762248177754
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|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -192.498129
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[] | null | null | null | null | null | null | 7.302858
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CO_6076540022377395857386415
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[
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[
true,
true,
true
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Ir8Mg8Ti16
|
IrMgTi2
|
A2BC
|
[
"Ir",
"Mg",
"Ti"
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[
0.25,
0.25,
0.5
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12,
12,
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12,
12,
12,
12,
12
] | 32
| 3
| 3
|
[
1,
1,
1
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[
"hme21_test_1509"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4707819109828549170677264
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| 2025-04-16T18:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -165.467333
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[] | null | null | null | null | null | null | 4.665713
| 1.897503
| null |
CO_4914833804539758646840482
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[
true,
true,
true
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Al16Ti16
|
AlTi
|
AB
|
[
"Al",
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[
0.5,
0.5
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22,
22,
22,
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22,
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22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_732"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4694658257931539143662579
|
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| 2025-04-16T15:45:59
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.266927
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[
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[
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] |
[] | null | null | null | null | null | null | 4.259857
| 1.909226
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CO_1898506062093977349825165
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[
true,
true,
true
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CH2CrCuIn2Ir2MnPb2PtRhSTi
|
CCrCuH2In2Ir2MnPb2PtRhSTi
|
A2B2C2D2EFGHIJKL
|
[
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"Cu",
"H",
"In",
"Ir",
"Mn",
"Pb",
"Pt",
"Rh",
"S",
"Ti"
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[
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0.125,
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0.125,
0.0625,
0.0625,
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| 12
| 3
|
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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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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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Ni16V16
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AB
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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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data/MD/4357/MD_1024398629573454165794357.json
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PO_1022101683946619833352239
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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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| 2025-04-16T18:40:35
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -116.062996
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[] | null | null | null | null | null | null | 4.31213
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CO_6095092175313459695822901
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CHAg4AuBa2Cl3Co2CrFFe2Ir2Mg2MoNNaNi3PbPdPtRh
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Ag4AuBa2CCl3Co2CrFFe2HIr2Mg2MoNNaNi3PbPdPtRh
|
A4B3C3D2E2F2G2H2IJKLMNOPQRST
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| 20
| 3
|
[
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1
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[
"hme21_test_1042"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1064957796704389730172370
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| 2025-04-17T17:56:16
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -119.801096
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[] | null | null | null | null | null | null | 12.263463
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CO_8354582915429966231978212
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true
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O32
|
O
|
A
|
[
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[
1
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| 1
| 3
|
[
1,
1,
1
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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_1064635161734966764153631
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| 2025-04-16T16:07:38
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -30.968858
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[
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] |
[] | null | null | null | null | null | null | 3.387819
| 1.594138
| null |
CO_1285729353819553173976219
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true
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AgFeMgOPdRhSSc
|
AgFeMgOPdRhSSc
|
ABCDEFGH
|
[
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[
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| 8
| 3
|
[
1,
1,
1
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[
"hme21_test_65"
] | 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_1065263049975690702537134
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| 2025-04-17T18:16:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -134.547945
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Fe28N4
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Fe7N
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A7B
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DS_cpgyq72fs7uk_0
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AgAlAuCa2ClCoH2IrMnNRuSTiV
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| 2025-04-16T18:47:29
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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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CO_2372748896640580354602206
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Co8Mg8Pb8Ti8
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CoMgPbTi
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ABCD
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| 4
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4728244028617278838989225
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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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DS_cpgyq72fs7uk_0
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A2B2C2D2EFGHIJKL
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4727612458966627621705872
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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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P28Pt4
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P7Pt
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A7B
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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Ag32
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Ag
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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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CHBaCaCl2CrF2IrMgNiPPtRuS
|
BaCCaCl2CrF2HIrMgNiPPtRuS
|
A2B2CDEFGHIJKLMN
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| 14
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[
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4752423100051192181538518
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| 2025-04-16T21:14:40
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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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[
true,
true,
true
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In16Rh16
|
InRh
|
AB
|
[
"In",
"Rh"
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[
0.5,
0.5
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2445"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4735110496323205087291444
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| 2025-04-16T18:44:19
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -26.948698
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[
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[
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[] | null | null | null | null | null | null | 3.55188
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CO_7399057544205311912070483
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[
true,
true,
true
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LiNiO2PbPdRhSc
|
LiNiO2PbPdRhSc
|
A2BCDEFG
|
[
"Li",
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"O",
"Pb",
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[
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[
21,
28,
82,
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8,
45,
3
] | 8
| 7
| 3
|
[
1,
1,
1
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[
"hme21_test_632"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4748138413337047230290620
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| 2025-04-16T16:00:45
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -33.081375
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[
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[] | null | null | null | null | null | null | 4.235088
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CO_1199557823002845404284673
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[
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[
true,
true,
true
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HClCrMoP2ScSn
|
ClCrHMoP2ScSn
|
A2BCDEFG
|
[
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"Cr",
"H",
"Mo",
"P",
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[
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[
42,
1,
24,
21,
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15,
15,
17
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| 7
| 3
|
[
1,
1,
1
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[
"hme21_test_1115"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1023093689021619033307984
|
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| 2025-04-17T17:35:57
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -52.945701
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[
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0.73673996,
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[] | null | null | null | null | null | null | 4.173511
| 1.94425
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CO_4078524659464120713444985
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[
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[
true,
true,
true
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CCaCo2CrFeK2Mg3PdRuScSiZn
|
CCaCo2CrFeK2Mg3PdRuScSiZn
|
A3B2C2DEFGHIJKL
|
[
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"Cr",
"Fe",
"K",
"Mg",
"Pd",
"Ru",
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0.0625,
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26,
20,
27,
27,
14,
24,
30,
46,
6,
21
] | 16
| 12
| 3
|
[
1,
1,
1
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[
"hme21_test_803"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1023005276286813882938243
|
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| 2025-04-16T18:21:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -111.377085
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[
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[
1.22581826,
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[] | null | null | null | null | null | null | 8.079387
| 3.054353
| null |
CO_5645398758065603441702944
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[
true,
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true
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H2Al2Ba4Ca2Cl4F2Mn2Ni2P2Pd2S2Si2Ti2Zn2
|
AlBa2CaCl2FHMnNiPPdSSiTiZn
|
A2B2CDEFGHIJKLMN
|
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T20:37:32
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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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K32
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K
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A
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4756508238703034715911653
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| 2025-04-17T18:26:41
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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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FeP2PdPtRuSnZn
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FeP2PdPtRuSnZn
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A2BCDEFG
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4756997178684789309579142
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| 2025-04-16T15:45:10
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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 | 6.144243
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CO_1135170987211784787801823
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AgFeMgOPdRhSSc
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AgFeMgOPdRhSSc
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ABCDEFGH
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| 8
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4754715151830630438318209
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| 2025-04-17T17:35:57
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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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CO_6770679622323983858696691
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H2Ag2Ba2Ca2Cl4Co2Cr2In2Mg2Mn2N2P2S2Ti4
|
AgBaCaCl2CoCrHInMgMnNPSTi2
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A2B2CDEFGHIJKLMN
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56,
56,
25,
25,
16,
16
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| 14
| 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_4773680875566050866814726
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| 2025-04-16T18:16:02
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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 | 10.495792
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CO_5437380444048795093308878
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C8F8Sc8Ti8
|
CFScTi
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ABCD
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6,
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| 4
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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_4770507583053803938580013
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| 2025-04-16T16:50:03
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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 | 9.019733
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CO_1276260705686187746149705
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true
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Ir16Zn16
|
IrZn
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AB
|
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[
0.5,
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_368"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1024163097975194002134246
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| 2025-04-16T16:41:55
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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 | 6.181897
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CO_1094835572999461248063201
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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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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true,
true
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F8Ni8Pt8Sc8
|
FNiPtSc
|
ABCD
|
[
"F",
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[
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78,
78,
78,
78,
28,
28,
28,
28,
28,
28,
28,
28
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_19"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4776417199946027772852572
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| 2025-04-16T18:12:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -144.215385
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[] | null | null | null | null | null | null | 7.169561
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CO_1176292505028650450925675
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[
true,
true,
true
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Ag2Au2Ba2Co2Cr2F6K2Mo2P2Pb2Pd2Pt2Ru2Ti2
|
AgAuBaCoCrF3KMoPPbPdPtRuTi
|
A3BCDEFGHIJKLMN
|
[
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"Co",
"Cr",
"F",
"K",
"Mo",
"P",
"Pb",
"Pd",
"Pt",
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24,
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47,
79,
79,
19,
19
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| 14
| 3
|
[
1,
1,
1
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[
"hme21_test_2146"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4776821393310317244321407
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| 2025-04-16T15:44:09
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -179.459621
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[
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[
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[] | null | null | null | null | null | null | 11.327761
| 3.561198
| null |
CO_1055914668023118700252477
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[
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[
true,
true,
true
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F8Mn8P8Ru8
|
FMnPRu
|
ABCD
|
[
"F",
"Mn",
"P",
"Ru"
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[
0.25,
0.25,
0.25,
0.25
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25,
25,
25,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_551"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4780058083897123166297961
|
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| 2025-04-16T17:20:25
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -144.692
|
[
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Fe10O20
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FeO2
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A2B
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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AuCl2F2FeIn2Ir2KMgMn3Mo2NaNiPt4Rh2ScSiSnTi2V2
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A4B3C2D2E2F2G2H2I2J2KLMNOPQRS
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4763047275020470985285719
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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_2791060551915044072115097
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CCaCl2CrHLiNP2Pt2RuScVZn
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4764865034413951400358088
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| 2025-04-16T21:57:13
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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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H8Cr8Ti8V8
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CrHTiV
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1024521383396172742268529
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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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Ag16Pt16
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AgPt
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1068974221792296839035775
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| 2025-04-17T18:16:17
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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_8980245356394424225402662
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Co8Fe8Mn8Rh8
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CoFeMnRh
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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_1068996970526206987061269
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| 2025-04-16T17:05:19
|
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 | 7.48221
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CO_2619835788511997129575605
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true
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Cl8Cu8P8S8
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ClCuPS
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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_1025150154321539540358411
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| 2025-04-17T18:48:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 19.69821
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CO_4539546960038854730779597
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[
true,
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true
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CAg2AuClCoCrCuIr2LiMgPdSTiZn
|
Ag2AuCClCoCrCuIr2LiMgPdSTiZn
|
A2B2CDEFGHIJKLMN
|
[
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22,
47,
47,
77,
77,
16,
3
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| 14
| 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_1069478865691160467629046
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| 2025-04-16T16:05:15
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -215.846072
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[
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[
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[] | null | null | null | null | null | null | 7.930128
| 3.631923
| null |
CO_1181983580196627253575820
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true
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N16Ru16
|
NRu
|
AB
|
[
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[
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7,
7,
7,
7,
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7,
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7
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_1642"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1069038835488506758696703
|
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| 2025-04-16T21:13:40
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -114.51038
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F16Pd16
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AB
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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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Zn32
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Zn
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A
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T20:36:03
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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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CoFMgPPtRhTiV
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CoFMgPPtRhTiV
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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_4956681156133793123709727
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| 2025-04-16T19:05:33
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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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true
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F16Ni16
|
FNi
|
AB
|
[
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"Ni"
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[
0.5,
0.5
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28,
28,
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28,
28,
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28,
28
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_2419"
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1069337561555682343533957
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| 2025-04-16T19:03:57
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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 | 2.013283
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CO_5135876698627285201550022
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true
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Fe2MoNNa2SnV
|
Fe2MoNNa2SnV
|
A2B2CDEF
|
[
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[
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[
50,
42,
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26,
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23,
7
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| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_test_941"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1069735690697325744213603
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| 2025-04-17T18:48:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -112.839441
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0.87755918,
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[] | null | null | null | null | null | null | 8.159647
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CO_5930178347741832446823563
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[
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[
true,
true,
true
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CHAlBa2Ca2Cl2CoIn2Ir2K3NiOPPdRh2SScSi2Sn4V
|
AlBa2CCa2Cl2CoHIn2Ir2K3NiOPPdRh2SScSi2Sn4V
|
A4B3C2D2E2F2G2H2I2JKLMNOPQRST
|
[
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1,
28,
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56,
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23
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| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1724"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1069911872407526174803990
|
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| 2025-04-16T21:38:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -105.142237
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[
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[
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[] | null | null | null | null | null | null | 6.926918
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CO_8893861007887731419162670
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[
true,
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HAgAlBa2ClCo2CrF3FeK2Mg2NNi3PPb2PtRuSSi2TiVZn
|
AgAlBa2ClCo2CrF3FeHK2Mg2NNi3PPb2PtRuSSi2TiVZn
|
A3B3C2D2E2F2G2H2IJKLMNOPQRSTUV
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1025253850250490679058486
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| 2025-04-16T18:43:29
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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 | 3.115966
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HCoCuInOPScSn
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CoCuHInOPScSn
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ABCDEFGH
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1024812096233544396681300
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| 2025-04-16T18:09:42
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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_1022101450029008512100041
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true
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Ag8K8P8Zn8
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AgKPZn
|
ABCD
|
[
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[
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47,
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| 4
| 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_1024806122092543633858524
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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
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DFT-PBE
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[] | null | null | null | null | null | null | 6.109713
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CO_7184717222187009914510077
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C4Al4Ca2F2Fe2Ni2P4Pb2Pt2S2Sc2Sn2Ti2
|
Al2C2CaFFeNiP2PbPtSScSnTi
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A2B2C2DEFGHIJKLM
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50,
50,
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78,
78
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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_4517059556351611274114173
|
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| 2025-04-16T21:29:37
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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C2Ca2Cl2F2Fe2Ir2K2N2O2Pd2Pt2Rh2Ru2Sc2Sn2Ti2
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CCaClFFeIrKNOPdPtRhRuScSnTi
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ABCDEFGHIJKLMNOP
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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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Ag2Ba6CrInIrK2LiMgMn3NaNiP2Pb2Rh2RuSSnTiVZn
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Ag2Ba6CrInIrK2LiMgMn3NaNiP2Pb2Rh2RuSSnTiVZn
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A6B3C2D2E2F2G2HIJKLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4795335159753841983351872
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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_9055874997045482783425447
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Pb16Pd16
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PbPd
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AB
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DS_cpgyq72fs7uk_0
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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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CO_9633944274247689556241849
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1071030157194965352339222
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| 2025-04-16T17:13:10
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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 | 5.429151
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CO_5631121088075959761145404
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[
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Fe10O20
|
FeO2
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A2B
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[
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[
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| 2
| 3
|
[
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1,
1
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[
"hme21_test_77"
] | 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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