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| 2025-04-16T19:05:33
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Cr12Li9Ni7O48
|
Cr12Li9Ni7O48
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A48B12C9D7
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/6628/MD_6702832291799878624306628.json
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PO_1000856984133213119502117
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| 2025-04-16T20:41:30
|
DS_6lq2f26dluql_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | 0
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unknown
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CO_3487264424547802796664126
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Cs4F12Mn2Na2
|
Cs2F6MnNa
|
A6B2CD
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3489/MD_1017609717571946686073489.json
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PO_1000892001040099223929585
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| 2025-04-16T21:43:25
|
DS_6lq2f26dluql_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.9932
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unknown
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CO_1246186801682191814741240
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Fe4Li8O16Si4
|
FeLi2O4Si
|
A4B2CD
|
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PO_1000876907962349778147236
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Ba4Cu6Li2O12
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Ba2Cu3LiO6
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A6B3C2D
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data/MD/2508/MD_1123956308355809030052508.json
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PO_1000860082018440498116484
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Mg6NiZn
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Mg6NiZn
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A6BC
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1970/MD_1109951596226869988091970.json
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PO_1000955197976645814714827
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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unknown
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CO_4433750419023456838658025
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Cu10K2O26V6
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Cu5KO13V3
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A13B5C3D
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data/MD/6868/MD_1006911646284453576906868.json
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PO_1000925799672890121383220
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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CO_1013523807153943403338726
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Co7Li9O16
|
Co7Li9O16
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Br6Cs2GaHg
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Br6Cs2GaHg
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A6B2CD
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data/MD/3688/MD_8580694253215146475173688.json
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PO_1000999619652319326364812
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DS_6lq2f26dluql_0
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O15Ta6
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O5Ta2
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A5B2
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PO_1000967547926541284301159
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DS_6lq2f26dluql_0
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Co4Fe4Mn4O48P12
|
CoFeMnO12P3
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A12B3CDE
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5393/MD_7051367529464111383045393.json
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PO_1000933578914234550375804
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DS_6lq2f26dluql_0
| 1
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VASP
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DFT-PBE
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unknown
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CO_8613302377579957772248532
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Pd3Tm3Zn3
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PdTmZn
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ABC
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2904/MD_1184409655810729710562904.json
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PO_1000931940518636448396486
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| 2025-04-16T17:32:46
|
DS_6lq2f26dluql_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 0.9502
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unknown
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CO_3242311506078490220051405
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DS_6lq2f26dluql_0
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A16B9C5D2
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PO_1000990356610830521887580
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DS_6lq2f26dluql_0
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DFT-PBE
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H4Cl4Hg4O16
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ClHHgO4
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PO_1000937024570347055421780
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DS_6lq2f26dluql_0
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S2SmY
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PO_1000926614508346126988697
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DS_6lq2f26dluql_0
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 0
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unknown
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CO_9054529198314821748617836
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Ga2Gd2I2
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GaGdI
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ABC
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5688/MD_1303306128522894871605688.json
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PO_1000913116006241320430156
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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[] |
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unknown
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CO_6547555824032784258223527
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Ge12Tm8Zn10
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Ge6Tm4Zn5
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A6B5C4
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1641/MD_6580206440658371987941641.json
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PO_1000923899938668792172196
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| 2025-04-16T20:56:28
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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[] |
[] | null | 1.2268
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unknown
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CO_1299659105099834325999926
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C16
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C
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A
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/7982/MD_1055035163822755994037982.json
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PO_1000936187336640136156433
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| 2025-04-16T21:43:25
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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unknown
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CO_8410789117200612762654298
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Fe2Si7Tb3
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Fe2Si7Tb3
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A7B3C2
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data/MD/3326/MD_4110386114534441474503326.json
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PO_1001081079537418509843569
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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[] | null | 0
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unknown
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CO_4206556176044667224702292
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Au20Hf14
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Au10Hf7
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A10B7
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3357/MD_8543081242978381338223357.json
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PO_1001026336432111717928330
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Li8Mn8O56P16
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LiMnO7P2
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A7B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3778/MD_7983403453991181055903778.json
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PO_1001039517511787492541982
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| 2025-04-16T18:30:32
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DS_6lq2f26dluql_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 0.0062
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unknown
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CO_9890639851565691064975781
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MoS2Se2Te4W3
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MoS2Se2Te4W3
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A4B3C2D2E
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1828/MD_1215711303979278968591828.json
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PO_1001089638307904026565933
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| 2025-04-16T16:20:57
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DS_6lq2f26dluql_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | 0
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unknown
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CO_1200621518008164221599431
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[
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Ag2GdSm
|
Ag2GdSm
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A2BC
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[
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[
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[
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47,
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4927/MD_5491129291392559466124927.json
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PO_1001050264864778152853421
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| 2025-04-16T17:50:49
|
DS_6lq2f26dluql_0
| 1
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VASP
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DFT-PBE
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[] |
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unknown
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CO_1026716654145223386318813
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AlCuS2
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AlCuS2
|
A2BC
|
[
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[
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[
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DS_6lq2f26dluql_0
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DS_6lq2f26dluql_0
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DS_6lq2f26dluql_0
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Li8O6Ti
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A8B6C
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PO_1001070520864710719273812
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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B8Li6Mn6O24
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B4Li3Mn3O12
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A12B4C3D3
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DS_6lq2f26dluql_0
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DFT-PBE
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Si8Zr24
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SiZr3
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A3B
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DS_6lq2f26dluql_0
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DFT-PBE
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PO_1001180812518577361472746
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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F5TiZn
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PO_1001116850828038848684971
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DS_6lq2f26dluql_0
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0937/MD_3090649201024890488330937.json
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PO_1001123786657203683078685
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DS_6lq2f26dluql_0
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DFT-PBE
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CO_8594797927535284138503154
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data/MD/2355/MD_9398807783403321488902355.json
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PO_1001134907759371400838241
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Li12Mn2Ni14O32
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Li6MnNi7O16
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A16B7C6D
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PO_1001140802212870033862905
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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Ba10Bi10In8
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Ba5Bi5In4
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A5B5C4
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001117401809397360839383
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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AgCeI6Rb2
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AgCeI6Rb2
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A6B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8669/MD_3423233634419831206378669.json
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PO_1001102900909275135979004
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DS_6lq2f26dluql_0
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VASP
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DFT-PBE
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CO_1281046992547728887150634
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In2S4Zn
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In2S4Zn
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A4B2C
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1315/MD_1165373265877871173431315.json
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PO_1001216379051054336573474
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DS_6lq2f26dluql_0
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DFT-PBE
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CO_1164599238577151370524848
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] | 144
| 3
| 0
|
[
0,
0,
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] |
[
"CFID_mp_desc_data_84k_18770",
"megnet_5663",
"matbench_mp_gap_88712",
"matbench_mp_e_form_100150"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6321/MD_6988852923585641193986321.json
| null |
{"materials-project-version": "2019.7.30", "volume": 2220.8517073812964, "hash": "6988852923585641193986321461003615452755572584959079323787929136533615114808810478259024949321160225037734041214075717557418952200930070563451365749170100", "id": "MD_6988852923585641193986321"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp gap. ColabFit, 2024. https://doi.org/10.60732/fb4d895d
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp gap. ColabFit, 2024. https://doi.org/10.60732/fb4d895dThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_6lq2f26dluql_0
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https://materials.colabfit.org
Dataset Name
Matbench mp gap
Description
The Matbench_mp_gap dataset is a Matbench v0.1 test dataset for predicting DFT PBE band gap from structure, adapted from the Materials Project database. Entries having a formation energy (or energy above the convex hull) greater than 150meV and those containing noble gases have been removed. Retrieved April 2, 2019. Refer to the Automatminer/Matbench publication for more details. This dataset contains band gap as calculated by PBE DFT from the Materials Project, in eV. Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials' properties. It is hosted and maintained by the Materials Project.
Dataset authors
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp, Anubhav Jain
Publication
https://doi.org/10.1039/C2EE22341D
Original data link
https://matbench.materialsproject.org/
License
MIT
Number of unique molecular configurations
106105
Number of atoms
3184639
Elements included
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr
Properties included
electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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