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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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CO_1223462086166751292925463
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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C2O6SSi
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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AsGeN2Si6
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VASP 5.2.2
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MD_3729522099721817188397416
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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As6CaHe2Na
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VASP 5.2.2
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[
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MD_3729522099721817188397416
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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MD_3729522099721817188397416
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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MD_3729522099721817188397416
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
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H2Ar6ClRb
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Ar6ClH2Rb
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A6B2CD
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[
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DFT-PBE
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MD_3729522099721817188397416
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CO_1243376548448921619535716
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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DS_0ady7a8a8n6p_0
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NOP6Si2
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NOP6Si2
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A6B2CD
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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PO_8138559455297158202940683
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CO_1243953983615600438662682
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ABC2D6-16_PRL_2018
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[
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DS_0ady7a8a8n6p_0
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ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
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Al6AsSb2Sn
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Al6AsSb2Sn
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A6B2CD
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DFT-PBE
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MD_3729522099721817188397416
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CO_1244533389808419065909734
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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NaSSn2Te6
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NaSSn2Te6
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A6B2CD
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DFT-PBE
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PO_2589606885305517375589124
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[
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CO_1244789536359189506119313
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ABC2D6-16_PRL_2018
|
[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
|
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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Ba2Be6FGa
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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CF2Ge6Rb
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DFT-PBE
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MD_3729522099721817188397416
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DFT-PBE
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MD_3729522099721817188397416
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ABC2D6-16_PRL_2018
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[
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
|
[
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MD_3729522099721817188397416
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MD_3729522099721817188397416
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GeP6Si2Sn
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GeP6Si2Sn
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A6B2CD
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[
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DFT-PBE
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MD_3729522099721817188397416
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ABC2D6-16_PRL_2018
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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DS_0ady7a8a8n6p_0
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C6He2KrNa
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C6He2KrNa
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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DS_0ady7a8a8n6p_0
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AsGaGe2Sb6
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AsGaGe2Sb6
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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ABC2D6-16_PRL_2018
|
[
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] |
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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Ga6GeNO2
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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PO_1143755551965342285465717
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CO_1262313666310538576650467
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ABC2D6-16_PRL_2018
|
[
"Felix Faber",
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
|
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Al2GeSb6Si
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MD_3729522099721817188397416
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CO_1262460627496102103735404
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ABC2D6-16_PRL_2018
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[
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"Alexander Lindmaa",
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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] | 39 | 21,881 | 21,882 | 218,820 | 0 | 21,881 | 0 | 21,881 | 0 | 0 | null | null | 21,881 | 2023-12-01T18:05:52 |
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DS_0ady7a8a8n6p_0
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GaGe2SrTl6
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DFT-PBE
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MD_3729522099721817188397416
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PO_3700075915441134571714059
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CO_1262965223418618312111344
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ABC2D6-16_PRL_2018
|
[
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Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
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DS_0ady7a8a8n6p_0
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ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
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CAs2OSb6
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As2COSb6
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A6B2CD
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VASP 5.2.2
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DFT-PBE
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MD_3729522099721817188397416
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PO_8377608002520076354641330
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[
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CO_1263088388020388534408624
|
ABC2D6-16_PRL_2018
|
[
"Felix Faber",
"Alexander Lindmaa",
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"Rickard Armiento"
] |
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
|
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|
10.60732/f87a64e4
|
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DS_0ady7a8a8n6p_0
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ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
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