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float64 | mean_force_norm
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string | structure_hash
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list | positions
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001688351800782420039939
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| 2025-04-16T15:45:59
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DS_jhfis7syauhm_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 | 6.353954
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CO_4069746264651870214245385
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Al8Ba8Pt8Rh8
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AlBaPtRh
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ABCD
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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_1001860630612397988123248
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| 2025-04-16T15:42:59
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -174.33018
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[] | null | null | null | null | null | null | 8.092983
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CO_4129450595038668866711585
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[
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true
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C8Cu8O8Ru8
|
CCuORu
|
ABCD
|
[
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"O",
"Ru"
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[
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6,
6,
6,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_train_8212"
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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_1001834696884202699207037
|
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| 2025-04-16T15:23:10
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -69.093855
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[] | null | null | null | null | null | null | 5.289182
| 2.58508
| null |
CO_4265277358995511501185138
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[
true,
true,
true
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CBa2CaCoLiMoNNaPbRuSi2SnTi2
|
Ba2CCaCoLiMoNNaPbRuSi2SnTi2
|
A2B2C2DEFGHIJKLM
|
[
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"Li",
"Mo",
"N",
"Na",
"Pb",
"Ru",
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"Sn",
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[
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0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
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0.125,
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50,
22,
22,
3,
11,
6,
42,
44,
82
] | 16
| 13
| 3
|
[
1,
1,
1
] |
[
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] | 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_1001859900675012175243649
|
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| 2025-04-16T17:18:29
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -147.939243
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[
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| 2025-04-16T18:28:24
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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Pd16V16
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PdV
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1001799729621652106111221
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| 2025-04-16T15:44:05
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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Mg16N16
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MgN
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PO_1002075809931541867543966
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| 2025-04-16T18:55:31
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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CoCrCu3HIn2IrMn2MoSSi2V
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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CCa2CrCuF2MgNiP2PdRhSiTi2
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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Cu16Li16
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CuLi
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1000221659234423916310839
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Co8Cr8Mn8Mo8
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CoCrMnMo
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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_1000158784711367422222188
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| 2025-04-16T21:13:01
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_6228243475010518109262313
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CAlCa2ClCoCrCuLiMnMoNNiSSiSn
|
AlCCa2ClCoCrCuLiMnMoNNiSSiSn
|
A2BCDEFGHIJKLMNO
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[
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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_1000405664977476820133057
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| 2025-04-16T21:30:02
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1255407884889098595749032
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true,
true
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Au8In8Mg8Sn8
|
AuInMgSn
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ABCD
|
[
"Au",
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[
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50,
50,
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50,
50,
50,
50,
50
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| 4
| 3
|
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1,
1,
1
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[
"hme21_train_5388"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000470731569530136971630
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| 2025-04-16T18:34:37
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DS_jhfis7syauhm_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 | 12.056095
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CO_6990895137765809352481539
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[
true,
true,
true
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HAu2CaClCuFe2InLi2Mg3Mo2NNa2O3PbPd3PtRu2SnTiZn
|
Au2CaClCuFe2HInLi2Mg3Mo2NNa2O3PbPd3PtRu2SnTiZn
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
|
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44,
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| 20
| 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_1000482259642921175986307
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| 2025-04-16T21:51:00
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -102.047559
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[
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[] | null | null | null | null | null | null | 2.48062
| 1.550718
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CO_1286332454536044832524696
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[
true,
true,
true
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C2Co2N2Rh2Ru4Sn2V2
|
CCoNRhRu2SnV
|
A2BCDEFG
|
[
"C",
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[
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44,
44,
44,
44,
6,
6,
45,
45
] | 16
| 7
| 3
|
[
1,
1,
1
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[
"hme21_train_10455"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000436050507106731688008
|
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| 2025-04-16T18:14:48
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 3.616899
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CO_5825028781424259397810962
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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H3AgAlCl4CoFeIr2LiMn2MoNO2P2PdRuSiSnTi4Zn2
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AgAlCl4CoFeH3Ir2LiMn2MoNO2P2PdRuSiSnTi4Zn2
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A4B4C3D2E2F2G2H2IJKLMNOPQRS
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PO_1000730920335852398130776
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DS_jhfis7syauhm_0
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VASP 5.4.4
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C4Ag2Al4Au4Ir2Mg2N2O2P2Rh2S4Sc2
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AgAl2Au2C2IrMgNOPRhS2Sc
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_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 | 1.836778
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CO_5877385668925723120751619
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Al8Mg8Pb8Ti8
|
AlMgPbTi
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ABCD
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[
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[
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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_1000850992865435262034555
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| 2025-04-16T20:07:31
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DS_jhfis7syauhm_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 | 3.404561
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CO_1035324948754158976211853
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CCoCrMo2PtSi2
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CCoCrMo2PtSi2
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A2B2CDEF
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Ca8Cr16Mn8
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CaCr2Mn
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A2BC
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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_1000896892095489966465938
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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H4Ag2Ca2Cl2Cr2Cu2In2Ir2K2Li2O2Pt2Ru2Sc2V2
|
AgCaClCrCuH2InIrKLiOPtRuScV
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A2BCDEFGHIJKLMNO
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T17:52:39
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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CAlCoFe2Ir2KMgMnPPtRhSScZn
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AlCCoFe2Ir2KMgMnPPtRhSScZn
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A2B2CDEFGHIJKLMN
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T18:29:07
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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C8Ag8N8P8
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AgCNP
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ABCD
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| 4
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1001140656234738245142671
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| 2025-04-16T20:03:40
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DS_jhfis7syauhm_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 | 1.574094
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CO_5355431063715852248276915
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CAgClCoFeNaV2
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AgCClCoFeNaV2
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A2BCDEFG
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| 7
| 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_1001119423639107436771563
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| 2025-04-16T16:50:16
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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Ca2CoFNa2TiV
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T15:14:02
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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AgAlBa2C3CaCo2Cu2FeIrLi4Mg2NaNiO3P2PdPtSiTiV
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A4B3C3D2E2F2G2H2IJKLMNOPQRST
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DS_jhfis7syauhm_0
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Al8Cl8P8Ru8
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AlClPRu
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4914541510141045201083633
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| 2025-04-16T17:18:49
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_3304239521646064644096284
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true
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Fe8Ir8Mn8O8
|
FeIrMnO
|
ABCD
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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_4917128476313374574107125
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| 2025-04-16T18:35:06
|
DS_jhfis7syauhm_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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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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H2Au2Ca2F2Mo4N2O4Pb2Rh2Ru2Sc2Sn2Ti2V2
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AuCaFHMo2NO2PbRhRuScSnTiV
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A2B2CDEFGHIJKLMN
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-17T17:56:16
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DS_jhfis7syauhm_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 | 1.931221
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AgCoKLiNiPtSTi
|
AgCoKLiNiPtSTi
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4917273102097286664150404
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| 2025-04-16T16:44:56
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
| -22.835382
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[
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[] | null | null | null | null | null | null | 1.713598
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CO_2031819577201703516868653
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AlAuCaCuFPRuSn
|
AlAuCaCuFPRuSn
|
ABCDEFGH
|
[
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| 8
| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4916763532496789353087480
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| 2025-04-16T16:07:44
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
|
DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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| 2025-04-16T15:43:39
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
| -156.473015
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CO_5202450485272706559630409
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Cl16Ti16
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ClTi
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4926112293254750046019886
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| 2025-04-16T16:29:25
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CHAgClCoFInLiNiO2S2SiSnV
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AgCClCoFHInLiNiO2S2SiSnV
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A2B2CDEFGHIJKLMN
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4926699940311844425396500
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| 2025-04-16T16:02:27
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DS_jhfis7syauhm_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 | 12.358091
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CO_1311855722488728786462579
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Fe10O20
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FeO2
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A2B
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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_4918276799544650728569669
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| 2025-04-16T16:51:12
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
| -136.881861
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Ag4Ca4Cr2Fe2K2Mo2Pt4Ru2S2Sc4Si2Sn2
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Ag2Ca2CrFeKMoPt2RuSSc2SiSn
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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true
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Pb4Rh28
|
PbRh7
|
A7B
|
[
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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_4922270548330673189398823
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| 2025-04-16T16:08:40
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DS_jhfis7syauhm_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 | 3.427492
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CO_8021624108111134677056187
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true
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C3CuPdRuScSi
|
C3CuPdRuScSi
|
A3BCDEF
|
[
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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_4922616633429340562883654
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| 2025-04-16T17:24:20
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
| -118.344082
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CO_4380917146117542038672858
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Al2Ba2Co2CrCu2F2Fe2In2IrMg3MnMoNa2PS2Sc2Sn2TiZn
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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Cr16Cu16
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CrCu
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AB
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Cl8K16Sc8
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ClK2Sc
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A2BC
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T15:44:34
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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VASP 5.4.4
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H16Fe16
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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VASP 5.4.4
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Ti32
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DS_jhfis7syauhm_0
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Ag2AlAu4Cl2CuF2Fe2In2KLiMo2OPPbRh2Ru2ScTiZn3
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A4B3C2D2E2F2G2H2I2J2KLMNOPQRS
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4925563370424654627738230
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Cl8Rh8Si8Ti8
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ClRhSiTi
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_train_15689"
] | 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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