Datasets:
colabfit
/
ABC2D6-16_PRL_2018

Dataset card Data Studio Files Community
chemical_formula_hill
string
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CAl2AsSi6
Al2AsCSi6
A6B2CD
[ 6, 33, 14, 14, 14, 14, 14, 14, 13, 13 ]
[ "Al", "As", "C", "Si" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:28:41
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PO_1124086527927263425403868
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[ "ElpasoliteIIItoVI_7593" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8104531679169865891773978
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BeBiLi6Mg2
BeBiLi6Mg2
A6B2CD
[ 4, 12, 12, 83, 3, 3, 3, 3, 3, 3 ]
[ "Be", "Bi", "Li", "Mg" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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MD_3729522099721817188397416
2024-08-16T15:11:14
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2023-12-01T23:04:57
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ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6AlSbSi2
AlC6SbSi2
A6B2CD
[ 6, 6, 6, 6, 6, 6, 51, 14, 14, 13 ]
[ "Al", "C", "Sb", "Si" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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MD_3729522099721817188397416
2024-08-16T15:29:09
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2023-12-01T23:04:57
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CO_8111219223364147738269033
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsP6SiSn2
AsP6SiSn2
A6B2CD
[ 15, 15, 15, 15, 15, 15, 33, 14, 50, 50 ]
[ "As", "P", "Si", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:30:44
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PO_1302945309569400715198191
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2023-12-01T23:04:56
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CO_8113339754689843019422376
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2AlAsSb6
AlAsC2Sb6
A6B2CD
[ 6, 6, 51, 51, 51, 51, 51, 51, 33, 13 ]
[ "Al", "As", "C", "Sb" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:32:25
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PO_4106141680980341321095265
null
null
null
[ "ElpasoliteIIItoVI_6278" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8115781742523473099872499232805134529077437678006530137896388016850540349200694739466804639125593010421826415020892188606294796658643797291336057715975588
CO_8115781742523473099872499
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlCaF2P6
AlCaF2P6
A6B2CD
[ 15, 15, 15, 15, 15, 15, 20, 13, 9, 9 ]
[ "Al", "Ca", "F", "P" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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7.304296
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:42:45
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PO_1054705697384205324149978
null
null
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[ "TrainingSet_1456" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8123329088298164523198226
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsO2P6Si
AsO2P6Si
A6B2CD
[ 15, 15, 15, 15, 15, 15, 33, 14, 8, 8 ]
[ "As", "O", "P", "Si" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
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[ true, true, true ]
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3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
13.555767
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MD_3729522099721817188397416
2024-08-16T14:28:31
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PO_7074208505716036791156286
null
null
null
[ "ElpasoliteIIItoVI_9103" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8125496876325031251835357570581246768819501716443862079787520698617288635525667640792607915806019745553766899693965034169135076047489621711941427090276378
CO_8125496876325031251835357
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeO6SbSn2
GeO6SbSn2
A6B2CD
[ 51, 32, 50, 50, 8, 8, 8, 8, 8, 8 ]
[ "Ge", "O", "Sb", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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-11.477137
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:23:16
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PO_9962011288493782983689851
null
null
null
[ "ElpasoliteIIItoVI_8180" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8126516716233032759688206664448244134100505342708732528246995562406366276167453538740461067890647212855633500526758027351722115061045765374992370739136081
CO_8126516716233032759688206
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlGa6OP2
AlGa6OP2
A6B2CD
[ 8, 15, 15, 13, 31, 31, 31, 31, 31, 31 ]
[ "Al", "Ga", "O", "P" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 4.623445, 4.623445 ], [ 4.623445, 0, 4.623445 ], [ 4.623445, 4.623445, 0 ] ]
[ [ 0, 0, 0 ], [ 2.3117225, 2.3117225, 2.3117225 ], [ 6.9351675, 6.9351675, 6.9351675 ], [ 4.623445, 4.623445, 4.623445 ], [ 7.071096783000001, 4.623445, 4.623445 ], [ 4.623445, 2.1757932170000003, 4.623445 ], [ 4.623445, 7.071096783000001, 4.623445 ], [ 4.623445, 4.623445, 7.071096783000001 ], [ 4.623445, 4.623445, 2.1757932170000003 ], [ 2.1757932170000003, 4.623445, 4.623445 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
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VASP 5.2.2
DFT-PBE
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2.202943
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:32:07
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PO_4180230169421052112492058
null
null
null
[ "ElpasoliteIIItoVI_8338" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8131317868133969398547486430014476738202719537660833130783614010291210964240814582695791075061273576744331440748389949148770087055785186024170818321565704
CO_8131317868133969398547486
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Bi6NeRb2Se
Bi6NeRb2Se
A6B2CD
[ 34, 83, 83, 83, 83, 83, 83, 37, 37, 10 ]
[ "Bi", "Ne", "Rb", "Se" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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3.18152
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MD_3729522099721817188397416
2024-08-16T14:33:20
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PO_1000505534812277354160817
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2023-12-01T23:04:57
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CO_8133251665673871735504532
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAsGa6Sn2
AlAsGa6Sn2
A6B2CD
[ 33, 50, 50, 31, 31, 31, 31, 31, 31, 13 ]
[ "Al", "As", "Ga", "Sn" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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1
VASP 5.2.2
DFT-PBE
null
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null
[]
null
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3.321589
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MD_3729522099721817188397416
2024-08-16T14:32:31
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PO_1691256337984574349084905
null
null
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[ "ElpasoliteIIItoVI_8163" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8139686640385571374898769
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAs6SSn2
AlAs6SSn2
A6B2CD
[ 16, 33, 33, 33, 33, 33, 33, 50, 50, 13 ]
[ "Al", "As", "S", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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5.636518
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MD_3729522099721817188397416
2024-08-16T15:36:41
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PO_1163952827509397520949592
null
null
null
[ "ElpasoliteIIItoVI_8364" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8141490893898194405202641
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAl2Si6Sn
Al2CSi6Sn
A6B2CD
[ 6, 14, 14, 14, 14, 14, 14, 50, 13, 13 ]
[ "Al", "C", "Si", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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null
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9.426728
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MD_3729522099721817188397416
2024-08-16T15:37:44
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PO_1224342895070902972875560
null
null
null
[ "ElpasoliteIIItoVI_1893" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
814594763354555237986215209470362670837866089759797359914277416476517464088781001282037462130107819183708322890922341414659008974039888555246439508546038
CO_8145947633545552379862152
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Be6InNaSr2
Be6InNaSr2
A6B2CD
[ 38, 38, 11, 4, 4, 4, 4, 4, 4, 49 ]
[ "Be", "In", "Na", "Sr" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:43:51
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PO_1148876812008043491228871
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[ "TrainingSet_1988" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8148787671166212513464101
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ArCl2Ga6He
ArCl2Ga6He
A6B2CD
[ 18, 2, 31, 31, 31, 31, 31, 31, 17, 17 ]
[ "Ar", "Cl", "Ga", "He" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
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6.260026
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:10:06
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PO_1336327777461518141255500
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[ "TrainingSet_6845" ]
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2023-12-01T23:04:57
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CO_8150968773512510680108485
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2As6GaSb
As6C2GaSb
A6B2CD
[ 51, 33, 33, 33, 33, 33, 33, 6, 6, 31 ]
[ "As", "C", "Ga", "Sb" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
21.710866
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MD_3729522099721817188397416
2024-08-16T14:32:25
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PO_6704063237780296658647406
null
null
null
[ "ElpasoliteIIItoVI_3332" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8154172046257396582663561901835059788626087067392067078924493726933604900902145422670995568815532355216142823434350711729517490301400134291168810703321589
CO_8154172046257396582663561
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2AsGeS6
Al2AsGeS6
A6B2CD
[ 16, 16, 16, 16, 16, 16, 33, 32, 13, 13 ]
[ "Al", "As", "Ge", "S" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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4.007548
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MD_3729522099721817188397416
2024-08-16T14:36:51
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PO_2820879551396891072031004
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8156117376555227615431977
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ba2LiSnXe6
Ba2LiSnXe6
A6B2CD
[ 3, 56, 56, 50, 54, 54, 54, 54, 54, 54 ]
[ "Ba", "Li", "Sn", "Xe" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
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VASP 5.2.2
DFT-PBE
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7.136102
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MD_3729522099721817188397416
2024-08-16T14:28:45
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PO_2598538927914225952448437
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2023-12-01T23:04:57
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CO_8159647979201893316831891
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaSb6Si2Sn
GaSb6Si2Sn
A6B2CD
[ 51, 51, 51, 51, 51, 51, 14, 14, 50, 31 ]
[ "Ga", "Sb", "Si", "Sn" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.014519
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:30:29
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PO_1019726300846724822794754
null
null
null
[ "ElpasoliteIIItoVI_7788" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8168853819018196546598466524758966855992871228311464352866904449877005325521100257517786616459759619053852687498477888635896779856615545058612013818553003
CO_8168853819018196546598466
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
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2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6SiSr2Xe
C6SiSr2Xe
A6B2CD
[ 38, 38, 14, 6, 6, 6, 6, 6, 6, 54 ]
[ "C", "Si", "Sr", "Xe" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
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[ true, true, true ]
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3
1067345396152793913480399653224112657447245618039590917927234441511554477007135735979354226686017190112024835583741401587915843144467932513783775054293590
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
24.804471
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:54
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PO_1138228692973434804689718
null
null
null
[ "TrainingSet_8432" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8180180915590399705244108096515516798247008504856742730097155610125775713411785722156648562360470355059570361735361163563986210749065581215760339563414669
CO_8180180915590399705244108
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsS6SbSi2
AsS6SbSi2
A6B2CD
[ 51, 33, 14, 14, 16, 16, 16, 16, 16, 16 ]
[ "As", "S", "Sb", "Si" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 4.862505, 4.862505 ], [ 4.862505, 0, 4.862505 ], [ 4.862505, 4.862505, 0 ] ]
[ [ 0, 0, 0 ], [ 4.862505, 4.862505, 4.862505 ], [ 2.4312525, 2.4312525, 2.4312525 ], [ 7.2937575, 7.2937575, 7.2937575 ], [ 7.236768941399999, 4.862505, 4.862505 ], [ 4.862505, 2.4882410585999994, 4.862505 ], [ 4.862505, 7.236768941399999, 4.862505 ], [ 4.862505, 4.862505, 7.236768941399999 ], [ 4.862505, 4.862505, 2.4882410585999994 ], [ 2.4882410585999994, 4.862505, 4.862505 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.891435
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:39:24
2347481314955766825482995416917155830183716853188038456431663483697911248645807783212513731274947079753594901443697983174843072436686732143391761215079611
PO_2347481314955766825482995
null
null
null
[ "ElpasoliteIIItoVI_6774" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8180224158688492537552688482304103040777508178917758506961758818536151125750424593214008040430192959735813742316647272036392186874404756130155736187934761
CO_8180224158688492537552688
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2NSi6Sn
Ga2NSi6Sn
A6B2CD
[ 14, 14, 14, 14, 14, 14, 50, 31, 31, 7 ]
[ "Ga", "N", "Si", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.46797
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:50:50
5479281343639621712922384351562087223695755812373128631441113792595988637880885945998462224818922370860464243110440596966284190412281387436425387978650650
PO_5479281343639621712922384
null
null
null
[ "ElpasoliteIIItoVI_2714" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8182062400808118045168273547445140083174804491863935875036122169743767295926774557319143917838779733066260670504715233124027725074216988178958318612877186
CO_8182062400808118045168273
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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2023
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ar2GaKr6Li
Ar2GaKr6Li
A6B2CD
[ 36, 36, 36, 36, 36, 36, 18, 18, 31, 3 ]
[ "Ar", "Ga", "Kr", "Li" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 7.1197, 7.1197 ], [ 7.1197, 0, 7.1197 ], [ 7.1197, 7.1197, 0 ] ]
[ [ 10.455137056, 7.1197, 7.1197 ], [ 7.1197, 3.784262944, 7.1197 ], [ 7.1197, 10.455137056, 7.1197 ], [ 7.1197, 7.1197, 10.455137056 ], [ 7.1197, 7.1197, 3.784262944 ], [ 3.784262944, 7.1197, 7.1197 ], [ 3.55985, 3.55985, 3.55985 ], [ 10.679549999999999, 10.679549999999999, 10.679549999999999 ], [ 0, 0, 0 ], [ 7.1197, 7.1197, 7.1197 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.296612
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:55:29
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PO_5044054815857008828078194
null
null
null
[ "TrainingSet_724" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8184168728130909782123757058190529328308116634685853340894244049786710922419695010930499613296104142075614269163455799865693736012005823182379924732020519
CO_8184168728130909782123757
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2NSbSn6
Ga2NSbSn6
A6B2CD
[ 51, 50, 50, 50, 50, 50, 50, 31, 31, 7 ]
[ "Ga", "N", "Sb", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.09864
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:12:31
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PO_2859058381351436514442634
null
null
null
[ "ElpasoliteIIItoVI_3528" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8191465365051568758853158
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAlN2P6
AlCN2P6
A6B2CD
[ 15, 15, 15, 15, 15, 15, 6, 13, 7, 7 ]
[ "Al", "C", "N", "P" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
19.850289
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:47:06
6758490198364616513930935816255911210525210963937005584455183482839713987804393064825124359466451360472166944071037958230262050300691945588048840483045851
PO_6758490198364616513930935
null
null
null
[ "ElpasoliteIIItoVI_5735" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8191892627996822053920753
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
HAlGa2Kr6
AlGa2HKr6
A6B2CD
[ 36, 36, 36, 36, 36, 36, 13, 31, 31, 1 ]
[ "Al", "Ga", "H", "Kr" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.450649
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:25:45
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PO_1131974680844736704148846
null
null
null
[ "TrainingSet_7997" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8201885927515487039041818
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAsGa2N6
AlAsGa2N6
A6B2CD
[ 33, 13, 31, 31, 7, 7, 7, 7, 7, 7 ]
[ "Al", "As", "Ga", "N" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
10
[ [ 0, 3.7791, 3.7791 ], [ 3.7791, 0, 3.7791 ], [ 3.7791, 3.7791, 0 ] ]
[ [ 0, 0, 0 ], [ 3.7791, 3.7791, 3.7791 ], [ 1.88955, 1.88955, 1.88955 ], [ 5.66865, 5.66865, 5.66865 ], [ 5.696010684, 3.7791, 3.7791 ], [ 3.7791, 1.862189316, 3.7791 ], [ 3.7791, 5.696010684, 3.7791 ], [ 3.7791, 3.7791, 5.696010684 ], [ 3.7791, 3.7791, 1.862189316 ], [ 1.862189316, 3.7791, 3.7791 ] ]
[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
12.075665
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null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:16:59
775509122054054419647969378313770723085025955588734794829519636924182058456855367987920665867397746543396657407407366623434268644553821689005731895049397
PO_7755091220540544196479693
null
null
null
[ "ElpasoliteIIItoVI_1399" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8202040303859653758687593778062431255859953457714639507792973601405554209406578644676739226364962544294346133924877232409884230369878754235754360583495786
CO_8202040303859653758687593
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2SSi6Sn
Ga2SSi6Sn
A6B2CD
[ 16, 14, 14, 14, 14, 14, 14, 50, 31, 31 ]
[ "Ga", "S", "Si", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.042611
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MD_3729522099721817188397416
2024-08-16T15:19:53
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PO_7227158645977845398688174
null
null
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[ "ElpasoliteIIItoVI_1371" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8210299142791627432545699
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAl2OSn6
Al2COSn6
A6B2CD
[ 6, 50, 50, 50, 50, 50, 50, 8, 13, 13 ]
[ "Al", "C", "O", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.835223
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MD_3729522099721817188397416
2024-08-16T15:25:48
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PO_2638117615560909321357112
null
null
null
[ "ElpasoliteIIItoVI_8639" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8212744862964984577574960
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6AsOSb2
AsC6OSb2
A6B2CD
[ 51, 51, 33, 6, 6, 6, 6, 6, 6, 8 ]
[ "As", "C", "O", "Sb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
28.000333
null
null
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MD_3729522099721817188397416
2024-08-16T15:08:47
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PO_8326024857368376300901504
null
null
null
[ "ElpasoliteIIItoVI_7659" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8223276470770406844422406
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2OP6Si
Al2OP6Si
A6B2CD
[ 15, 15, 15, 15, 15, 15, 14, 13, 13, 8 ]
[ "Al", "O", "P", "Si" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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6.495193
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MD_3729522099721817188397416
2024-08-16T14:29:53
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PO_3819885011876696406467939
null
null
null
[ "ElpasoliteIIItoVI_917" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
822528801000191663415579778910479777803709242809715775150400964669559690877869427272647612787104646585488962117743468840457682318457932779588128171626506
CO_8225288010001916634155797
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CGa2GeSn6
CGa2GeSn6
A6B2CD
[ 6, 32, 50, 50, 50, 50, 50, 50, 31, 31 ]
[ "C", "Ga", "Ge", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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6.524559
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MD_3729522099721817188397416
2024-08-16T15:09:00
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PO_1082804990613546468260591
null
null
null
[ "ElpasoliteIIItoVI_10825" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8227002486230379928692177750904836782793896434489387240755719692199609002532506731828077261948423725431483845079447054035886760975987019709192183962937861
CO_8227002486230379928692177
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAlGa2Ge6
AlCGa2Ge6
A6B2CD
[ 6, 32, 32, 32, 32, 32, 32, 13, 31, 31 ]
[ "Al", "C", "Ga", "Ge" ]
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VASP 5.2.2
DFT-PBE
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6.865213
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MD_3729522099721817188397416
2024-08-16T14:56:05
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PO_1231315188325430545104496
null
null
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[ "ElpasoliteIIItoVI_1094" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8228772262536823845256944
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
COP2Sb6
COP2Sb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 6, 8, 15, 15 ]
[ "C", "O", "P", "Sb" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:19:37
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PO_1198482984340523922371370
null
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[ "ElpasoliteIIItoVI_2030" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8230624392019259181138443
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
KMg2Sb6Sn
KMg2Sb6Sn
A6B2CD
[ 12, 12, 51, 51, 51, 51, 51, 51, 19, 50 ]
[ "K", "Mg", "Sb", "Sn" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
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8.596149
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MD_3729522099721817188397416
2024-08-16T14:29:43
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PO_8698784240330166027260580
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8231111082020401971353949
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
B6BiIn2Ne
B6BiIn2Ne
A6B2CD
[ 5, 5, 5, 5, 5, 5, 10, 83, 49, 49 ]
[ "B", "Bi", "In", "Ne" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:29:29
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PO_1335994984399269687518967
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2023-12-01T23:04:57
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CO_8231310998472275009839800
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2GePSb6
C2GePSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 32, 6, 6, 15 ]
[ "C", "Ge", "P", "Sb" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:26:29
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PO_5358278557065815365907140
null
null
null
[ "ElpasoliteIIItoVI_9916" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8233730870464897572737212
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsF2S6Se
AsF2S6Se
A6B2CD
[ 33, 16, 16, 16, 16, 16, 16, 34, 9, 9 ]
[ "As", "F", "S", "Se" ]
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VASP 5.2.2
DFT-PBE
null
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7.59138
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:54:16
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PO_6830178661894254151690578
null
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[ "TrainingSet_1579" ]
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2023-12-01T23:04:57
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CO_8239427197379844648391865
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6S2SbSi
As6S2SbSi
A6B2CD
[ 51, 33, 33, 33, 33, 33, 33, 14, 16, 16 ]
[ "As", "S", "Sb", "Si" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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10.671148
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MD_3729522099721817188397416
2024-08-16T14:29:45
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PO_1004909045071644698256883
null
null
null
[ "ElpasoliteIIItoVI_8270" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8239863708807742723369933
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6KrNaRb2
C6KrNaRb2
A6B2CD
[ 36, 6, 6, 6, 6, 6, 6, 37, 37, 11 ]
[ "C", "Kr", "Na", "Rb" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
null
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null
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36.765302
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MD_3729522099721817188397416
2024-08-16T14:59:46
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PO_8156017611577108902872831
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8267046545487546559189848
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsGe2SiSn6
AsGe2SiSn6
A6B2CD
[ 14, 33, 32, 32, 50, 50, 50, 50, 50, 50 ]
[ "As", "Ge", "Si", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:58:48
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PO_1041504359918070777128544
null
null
null
[ "ElpasoliteIIItoVI_4226" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8267437363363909133321640196065603509747321523956763963904193979253682704927061232254069091236801805279767088131994538554829475947345404473926094722067135
CO_8267437363363909133321640
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Cl2InLiSn6
Cl2InLiSn6
A6B2CD
[ 17, 17, 3, 50, 50, 50, 50, 50, 50, 49 ]
[ "Cl", "In", "Li", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.875508
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:35:14
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PO_1290580007870106414681610
null
null
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[ "TrainingSet_7129" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8272899189875040043448807
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga6NOSn2
Ga6NOSn2
A6B2CD
[ 8, 50, 50, 31, 31, 31, 31, 31, 31, 7 ]
[ "Ga", "N", "O", "Sn" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.479225, 4.479225 ], [ 4.479225, 0, 4.479225 ], [ 4.479225, 4.479225, 0 ] ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.283915
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:57:00
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PO_9272722364659193964154353
null
null
null
[ "ElpasoliteIIItoVI_7740" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8274145195185553224194406
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeMg2STl6
GeMg2STl6
A6B2CD
[ 16, 81, 81, 81, 81, 81, 81, 12, 12, 32 ]
[ "Ge", "Mg", "S", "Tl" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.467025
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:54
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PO_9669105682530437612181400
null
null
null
[ "TrainingSet_3927" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8275328262709179944242818
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6Ga2GeO
Al6Ga2GeO
A6B2CD
[ 8, 32, 13, 13, 13, 13, 13, 13, 31, 31 ]
[ "Al", "Ga", "Ge", "O" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.036747
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:01:10
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PO_1266360224367350698979508
null
null
null
[ "ElpasoliteIIItoVI_11141" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8278710474761780593706576313423945852058370444118806770044951722162163226316338229673096587735762673726644793684818348204731085481093759351812451682678856
CO_8278710474761780593706576
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeS6Sb2Si
GeS6Sb2Si
A6B2CD
[ 51, 51, 32, 14, 16, 16, 16, 16, 16, 16 ]
[ "Ge", "S", "Sb", "Si" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.662955, 4.662955 ], [ 4.662955, 0, 4.662955 ], [ 4.662955, 4.662955, 0 ] ]
[ [ 2.3314775, 2.3314775, 2.3314775 ], [ 6.9944325, 6.9944325, 6.9944325 ], [ 4.662955, 4.662955, 4.662955 ], [ 0, 0, 0 ], [ 7.074635326000001, 4.662955, 4.662955 ], [ 4.662955, 2.2512746740000003, 4.662955 ], [ 4.662955, 7.074635326000001, 4.662955 ], [ 4.662955, 4.662955, 7.074635326000001 ], [ 4.662955, 4.662955, 2.2512746740000003 ], [ 2.2512746740000003, 4.662955, 4.662955 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.417646
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:30:22
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PO_8192185172876209784278043
null
null
null
[ "ElpasoliteIIItoVI_4289" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8283247844726507276702205085759637225048206806164717371985169870779098998124624211243338813075250489411434204296920548738039012298718938834385008833229475
CO_8283247844726507276702205
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BeCs2I6S
BeCs2I6S
A6B2CD
[ 55, 55, 53, 53, 53, 53, 53, 53, 16, 4 ]
[ "Be", "Cs", "I", "S" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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-5.200161
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MD_3729522099721817188397416
2024-08-16T15:25:24
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PO_1643965197496440349382166
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2023-12-01T23:04:57
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CO_8293767134546617827760373
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
H6IP2Sn
H6IP2Sn
A6B2CD
[ 53, 15, 15, 50, 1, 1, 1, 1, 1, 1 ]
[ "H", "I", "P", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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null
11.682818
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MD_3729522099721817188397416
2024-08-16T14:26:31
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PO_3698531146370542666444972
null
null
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[ "TrainingSet_5729" ]
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2023-12-01T23:04:57
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CO_8306727356091798214971434
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
P2SSiSn6
P2SSiSn6
A6B2CD
[ 15, 15, 16, 14, 50, 50, 50, 50, 50, 50 ]
[ "P", "S", "Si", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.828409
null
null
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MD_3729522099721817188397416
2024-08-16T14:51:46
4582233971609075031668700722216232940508324711645172342731929937857666860300599720020328113860262936373406575068360775653193813881938830963294833260629783
PO_4582233971609075031668700
null
null
null
[ "ElpasoliteIIItoVI_327" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8307129473652028138383320
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2GaO6Sb
As2GaO6Sb
A6B2CD
[ 51, 33, 33, 8, 8, 8, 8, 8, 8, 31 ]
[ "As", "Ga", "O", "Sb" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
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null
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null
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-6.316632
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MD_3729522099721817188397416
2024-08-16T14:26:33
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PO_1231039189516393901377501
null
null
null
[ "ElpasoliteIIItoVI_7253" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8307376418769054305754961486402398720180782644582515877713098963407284991875314763399393579713680587478353779460800667216124877253547455026053698486120358
CO_8307376418769054305754961
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2AsN6P
AsC2N6P
A6B2CD
[ 15, 33, 6, 6, 7, 7, 7, 7, 7, 7 ]
[ "As", "C", "N", "P" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
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25.85829
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MD_3729522099721817188397416
2024-08-16T14:25:44
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PO_1257209105900888618626845
null
null
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[ "ElpasoliteIIItoVI_8720" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8307403634298877318599655
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaLi6RbSb2
GaLi6RbSb2
A6B2CD
[ 51, 51, 31, 37, 3, 3, 3, 3, 3, 3 ]
[ "Ga", "Li", "Rb", "Sb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
null
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MD_3729522099721817188397416
2024-08-16T15:23:56
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2023-12-01T23:04:56
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CO_8316294370958451555330790
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlBa2Ca6Ga
AlBa2Ca6Ga
A6B2CD
[ 20, 20, 20, 20, 20, 20, 56, 56, 31, 13 ]
[ "Al", "Ba", "Ca", "Ga" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:15:09
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PO_6996870559065111929238137
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2023-12-01T23:04:57
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CO_8317492440349623367739593
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Al6AsGa
Al6AsC2Ga
A6B2CD
[ 6, 6, 33, 13, 13, 13, 13, 13, 13, 31 ]
[ "Al", "As", "C", "Ga" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:09:00
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PO_5488739624290202145690883
null
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2023-12-01T23:04:57
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CO_8318113875533484686888559
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ca6InMgP2
Ca6InMgP2
A6B2CD
[ 15, 15, 20, 20, 20, 20, 20, 20, 12, 49 ]
[ "Ca", "In", "Mg", "P" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:15:18
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PO_2094484174193178716602083
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2023-12-01T23:04:57
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CO_8321571683160846139659382
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2GaN6O
C2GaN6O
A6B2CD
[ 6, 6, 8, 31, 7, 7, 7, 7, 7, 7 ]
[ "C", "Ga", "N", "O" ]
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VASP 5.2.2
DFT-PBE
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37.828868
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MD_3729522099721817188397416
2024-08-16T14:31:02
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PO_1183107760273812390928692
null
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2023-12-01T23:04:57
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CO_8326164089362865597419229
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Be6F2PRb
Be6F2PRb
A6B2CD
[ 15, 4, 4, 4, 4, 4, 4, 37, 9, 9 ]
[ "Be", "F", "P", "Rb" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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MD_3729522099721817188397416
2024-08-16T14:30:20
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2023-12-01T23:04:57
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CO_8348481785209165688408152
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2SSb6Sn
As2SSb6Sn
A6B2CD
[ 16, 51, 51, 51, 51, 51, 51, 33, 33, 50 ]
[ "As", "S", "Sb", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:28:45
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PO_6441754685218018368732321
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8351179881079003215519671
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
H6ArP2Te
ArH6P2Te
A6B2CD
[ 15, 15, 52, 1, 1, 1, 1, 1, 1, 18 ]
[ "Ar", "H", "P", "Te" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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MD_3729522099721817188397416
2024-08-16T14:58:41
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PO_1262780154264187167991792
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2023-12-01T23:04:57
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CO_8351999793116802602387812
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeN2S6Si
GeN2S6Si
A6B2CD
[ 32, 14, 16, 16, 16, 16, 16, 16, 7, 7 ]
[ "Ge", "N", "S", "Si" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:15:08
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PO_7436218130058463856774068
null
null
null
[ "ElpasoliteIIItoVI_464" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8352869174061808049369512425584643338881220676890920429533951197396491319415785327548137782900456265868525370542903818857521723851707989019014944298952220
CO_8352869174061808049369512
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2GaGeN6
As2GaGeN6
A6B2CD
[ 33, 33, 32, 31, 7, 7, 7, 7, 7, 7 ]
[ "As", "Ga", "Ge", "N" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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16.383664
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:34:21
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PO_1261837999607819914817137
null
null
null
[ "ElpasoliteIIItoVI_9425" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8355114033617663207822987
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6Br2GaNe
Al6Br2GaNe
A6B2CD
[ 10, 31, 35, 35, 13, 13, 13, 13, 13, 13 ]
[ "Al", "Br", "Ga", "Ne" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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7.364121
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MD_3729522099721817188397416
2024-08-16T15:29:04
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PO_6078936057626856632991817
null
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2023-12-01T23:04:57
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CO_8357283594029666146652101
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ArBaI6K2
ArBaI6K2
A6B2CD
[ 53, 53, 53, 53, 53, 53, 19, 19, 18, 56 ]
[ "Ar", "Ba", "I", "K" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
[]
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null
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-7.433105
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MD_3729522099721817188397416
2024-08-16T15:40:26
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PO_3647419800754265521161669
null
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2023-12-01T23:04:56
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CO_8359103430732606630791292
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CN6SSb2
CN6SSb2
A6B2CD
[ 51, 51, 16, 6, 7, 7, 7, 7, 7, 7 ]
[ "C", "N", "S", "Sb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
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18.807032
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MD_3729522099721817188397416
2024-08-16T15:37:38
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PO_7279504612858921168755882
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8371663461560755005199770747326472022038237309738892040728785832625690157414839989357970469451110050885973330643336167606100473967959954714592482549159377
CO_8371663461560755005199770
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsKrLi6O2
AsKrLi6O2
A6B2CD
[ 36, 33, 8, 8, 3, 3, 3, 3, 3, 3 ]
[ "As", "Kr", "Li", "O" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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VASP 5.2.2
DFT-PBE
null
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1.443207
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MD_3729522099721817188397416
2024-08-16T14:49:10
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PO_1006826363615297738068237
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2023-12-01T23:04:57
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CO_8373717418372734582248154
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ar2F6IXe
Ar2F6IXe
A6B2CD
[ 53, 9, 9, 9, 9, 9, 9, 18, 18, 54 ]
[ "Ar", "F", "I", "Xe" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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MD_3729522099721817188397416
2024-08-16T14:44:39
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PO_9071687250924246769687962
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2023-12-01T23:04:57
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CO_8378135160530883588121556
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Cs6GaMgP2
Cs6GaMgP2
A6B2CD
[ 55, 55, 55, 55, 55, 55, 15, 15, 12, 31 ]
[ "Cs", "Ga", "Mg", "P" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
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5.513731
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MD_3729522099721817188397416
2024-08-16T15:09:49
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PO_1202129891117416374068917
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2023-12-01T23:04:56
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CO_8381701916004586133082587
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6NP2Si
C6NP2Si
A6B2CD
[ 15, 15, 14, 6, 6, 6, 6, 6, 6, 7 ]
[ "C", "N", "P", "Si" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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28.360552
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MD_3729522099721817188397416
2024-08-16T14:57:09
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PO_1200388860761728811218585
null
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null
[ "ElpasoliteIIItoVI_7968" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8381818349016351784278275514038223707582963649861065033759456611381424992204100514660833921164887573182273985072837583063473475588262114610430426962044834
CO_8381818349016351784278275
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BrCsGa2Si6
BrCsGa2Si6
A6B2CD
[ 55, 14, 14, 14, 14, 14, 14, 31, 31, 35 ]
[ "Br", "Cs", "Ga", "Si" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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10
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:56:54
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PO_2929153747544612272009100
null
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[ "TrainingSet_4753" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8385212806781615386671518
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaO2PS6
GaO2PS6
A6B2CD
[ 15, 16, 16, 16, 16, 16, 16, 8, 8, 31 ]
[ "Ga", "O", "P", "S" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.386682
null
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:30:56
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PO_6829651838831244439018374
null
null
null
[ "ElpasoliteIIItoVI_3344" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8391441777027077230179356
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2GeNSn6
Ga2GeNSn6
A6B2CD
[ 32, 50, 50, 50, 50, 50, 50, 31, 31, 7 ]
[ "Ga", "Ge", "N", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
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[ true, true, true ]
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3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.776225
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MD_3729522099721817188397416
2024-08-16T15:37:57
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PO_9586736777573157391823478
null
null
null
[ "ElpasoliteIIItoVI_2851" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8392068444688785398455547
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
N6SSi2Sn
N6SSi2Sn
A6B2CD
[ 16, 14, 14, 50, 7, 7, 7, 7, 7, 7 ]
[ "N", "S", "Si", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
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[ true, true, true ]
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3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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16.132653
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:50:04
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PO_9244067788612041237119367
null
null
null
[ "ElpasoliteIIItoVI_1365" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
839345361570449088793061956150867482611764164092150887481959857810249623474285965079664862229863002106903110707433277631118552161061853807742802801947921
CO_8393453615704490887930619
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAlSi6Sn2
AlCSi6Sn2
A6B2CD
[ 6, 14, 14, 14, 14, 14, 14, 50, 50, 13 ]
[ "Al", "C", "Si", "Sn" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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[ [ 0, 0, 0 ], [ 6.997227036799999, 4.497395, 4.497395 ], [ 4.497394999999999, 1.9975629632, 4.497395 ], [ 4.497395, 6.997227036799999, 4.497394999999999 ], [ 4.497394999999999, 4.497394999999999, 6.997227036799999 ], [ 4.497395, 4.497395, 1.9975629632 ], [ 1.9975629632, 4.497394999999999, 4.497394999999999 ], [ 2.2486975, 2.2486975, 2.2486975 ], [ 6.7460925, 6.7460925, 6.7460925 ], [ 4.497395, 4.497395, 4.497395 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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VASP 5.2.2
DFT-PBE
null
[]
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7.206323
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:25:34
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PO_8247858332151962134875047
null
null
null
[ "ElpasoliteIIItoVI_4835" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8397271031377622006771824540006489293789610934842968641488870888285724014533735826801893749555306377562066198147527382327129724641870939558044088645715389
CO_8397271031377622006771824
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BeCa6O2Xe
BeCa6O2Xe
A6B2CD
[ 4, 20, 20, 20, 20, 20, 20, 8, 8, 54 ]
[ "Be", "Ca", "O", "Xe" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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6.567181
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MD_3729522099721817188397416
2024-08-16T15:09:27
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CO_8402765229375184626704565
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
HInKr2Sb6
HInKr2Sb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 1, 36, 36, 49 ]
[ "H", "In", "Kr", "Sb" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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VASP 5.2.2
DFT-PBE
null
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6.115319
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MD_3729522099721817188397416
2024-08-16T15:31:14
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PO_1008842169888251949340745
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2023-12-01T23:04:57
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CO_8402848649845892816999002
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ClInKr2Tl6
ClInKr2Tl6
A6B2CD
[ 36, 36, 81, 81, 81, 81, 81, 81, 17, 49 ]
[ "Cl", "In", "Kr", "Tl" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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10
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
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3.109392
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MD_3729522099721817188397416
2024-08-16T14:59:02
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PO_7988714714241958992501921
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2023-12-01T23:04:57
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CO_8403553043930918416824807
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2B6BaCs
Al2B6BaCs
A6B2CD
[ 55, 5, 5, 5, 5, 5, 5, 56, 13, 13 ]
[ "Al", "B", "Ba", "Cs" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:16:02
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PO_1726578466614821136403987
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2023-12-01T23:04:57
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CO_8411269053935868770284000
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Ga6NSn
C2Ga6NSn
A6B2CD
[ 6, 6, 50, 31, 31, 31, 31, 31, 31, 7 ]
[ "C", "Ga", "N", "Sn" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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MD_3729522099721817188397416
2024-08-16T14:27:13
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PO_1306639459962772885345325
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[ "ElpasoliteIIItoVI_2682" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8413882125713123613588754
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
K6Rb2SnSr
K6Rb2SnSr
A6B2CD
[ 38, 19, 19, 19, 19, 19, 19, 50, 37, 37 ]
[ "K", "Rb", "Sn", "Sr" ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:29:29
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2023-12-01T23:04:57
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ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2GeIPb6
Al2GeIPb6
A6B2CD
[ 82, 82, 82, 82, 82, 82, 53, 32, 13, 13 ]
[ "Al", "Ge", "I", "Pb" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:50:26
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2023-12-01T23:04:57
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CO_8423563767069591569007755
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ar6AsBeK2
Ar6AsBeK2
A6B2CD
[ 4, 33, 18, 18, 18, 18, 18, 18, 19, 19 ]
[ "Ar", "As", "Be", "K" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:49:45
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2023-12-01T23:04:57
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CO_8425546010382425482601382
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CsHe6Ne2Pb
CsHe6Ne2Pb
A6B2CD
[ 82, 55, 10, 10, 2, 2, 2, 2, 2, 2 ]
[ "Cs", "He", "Ne", "Pb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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MD_3729522099721817188397416
2024-08-16T14:29:59
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2023-12-01T23:04:57
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CO_8433023153581229118508254
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ca6ClLiSe2
Ca6ClLiSe2
A6B2CD
[ 20, 20, 20, 20, 20, 20, 3, 34, 34, 17 ]
[ "Ca", "Cl", "Li", "Se" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-3.988285
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:03:19
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PO_2076282744032775749265490
null
null
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[ "TrainingSet_3433" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8433895893518474373913453
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ArFSb6Si2
ArFSb6Si2
A6B2CD
[ 51, 51, 51, 51, 51, 51, 14, 14, 18, 9 ]
[ "Ar", "F", "Sb", "Si" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.926441
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:38:05
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PO_1034753663161973872355887
null
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[ "TrainingSet_9726" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8438877366035435858568995
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAs6Ga2P
As6CGa2P
A6B2CD
[ 15, 33, 33, 33, 33, 33, 33, 6, 31, 31 ]
[ "As", "C", "Ga", "P" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.667521
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:13:22
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PO_2896934113191775524356264
null
null
null
[ "ElpasoliteIIItoVI_7384" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8442841077469806326224316905098878520984133582647377588236506238936700724073224768924380914215786545447508380844648982221745576333331974253019639800808446
CO_8442841077469806326224316
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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2023
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6OSbSi2
C6OSbSi2
A6B2CD
[ 51, 14, 14, 6, 6, 6, 6, 6, 6, 8 ]
[ "C", "O", "Sb", "Si" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
31.654967
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:46:11
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PO_1211376612212687000207167
null
null
null
[ "ElpasoliteIIItoVI_5181" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8445032871275578663582249128133775645473222310058542667473325767372299180833617967971314965198922320357865229597781963513987174333954838862460408645347291
CO_8445032871275578663582249
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2GePSn6
As2GePSn6
A6B2CD
[ 15, 33, 33, 32, 50, 50, 50, 50, 50, 50 ]
[ "As", "Ge", "P", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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5.39351
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:20:47
10271209094698955086571367048892483066214699539410231892651809916105155510094119606309810765536973862813565678513871209284163818512169516739291156510815602
PO_1027120909469895508657136
null
null
null
[ "ElpasoliteIIItoVI_7504" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8447790076577413870668442494904449042110165859838894166298702605758532615431810668920566397063467588929831430223165938775956417075136865192564001718510975
CO_8447790076577413870668442
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6B2BrN
B2BrC6N
A6B2CD
[ 6, 6, 6, 6, 6, 6, 5, 5, 35, 7 ]
[ "B", "Br", "C", "N" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.867215, 3.867215 ], [ 3.867215, 0, 3.867215 ], [ 3.867215, 3.867215, 0 ] ]
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
40.644171
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:26:41
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PO_1307595175285649708861383
null
null
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[ "TrainingSet_1448" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8455548067726853647524508
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CaKrN6Xe2
CaKrN6Xe2
A6B2CD
[ 36, 20, 7, 7, 7, 7, 7, 7, 54, 54 ]
[ "Ca", "Kr", "N", "Xe" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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[ true, true, true ]
[ 1, 1, 1 ]
3
505953712065583097527432715519049915411488941129587104052467056173650167096594448337899385036797310598378884168463757034004026894769812289464205101062330
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
30.364385
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:30:11
4133178892908074285202433224575821055820404074911505669364684772076443930966770886168655714109042775291706631794265152721494424150354053469533695683935227
PO_4133178892908074285202433
null
null
null
[ "TrainingSet_10515" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8459041493244703114508173769738571707911872653502419993383769130651950565469008661771023989832188285607073861964633088415401590336270067235396797004453823
CO_8459041493244703114508173
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAl2GaP6
Al2CGaP6
A6B2CD
[ 15, 15, 15, 15, 15, 15, 6, 13, 13, 31 ]
[ "Al", "C", "Ga", "P" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 4.34892, 4.34892 ], [ 4.34892, 0, 4.34892 ], [ 4.34892, 4.34892, 0 ] ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
13376509502071827533537677401087837875535314425950311043554181373213683447749348573730139339792206612422736035875491275065370988520137211112116039108186135
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.69811
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:26
1348694130389094417441963609433502405421966966660118787117375895281675453210681977475892865521247829590548043398759605644165594607750706929134271071167414
PO_1348694130389094417441963
null
null
null
[ "ElpasoliteIIItoVI_11102" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8459665030778206885129804473080639931348943032041222522381380883963191567450300034692193142186279371000275005901126503141503026631333207677375443092649620
CO_8459665030778206885129804
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
39
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2023-12-01T18:05:52
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2PS6Sn
C2PS6Sn
A6B2CD
[ 6, 6, 15, 16, 16, 16, 16, 16, 16, 50 ]
[ "C", "P", "S", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 4.7679, 4.7679 ], [ 4.7679, 0, 4.7679 ], [ 4.7679, 4.7679, 0 ] ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
18.84499
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:25:09
12882566983212193128060355411813685581514857150673490897966543140537099206547253828319614019996425809405043819139417646857529257955027573648151845831512491
PO_1288256698321219312806035
null
null
null
[ "ElpasoliteIIItoVI_5134" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8461727250316925257682258303974205212799357677197638500211719362625768848230258853308460249287876878342219555488722491068106575208761314341064834871883768
CO_8461727250316925257682258
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlNSb2Sn6
AlNSb2Sn6
A6B2CD
[ 51, 51, 7, 50, 50, 50, 50, 50, 50, 13 ]
[ "Al", "N", "Sb", "Sn" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
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VASP 5.2.2
DFT-PBE
null
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4.606679
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MD_3729522099721817188397416
2024-08-16T14:29:28
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PO_1055906407655110986712642
null
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[ "ElpasoliteIIItoVI_1051" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8464800643806097164002265
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CaLi2TeXe6
CaLi2TeXe6
A6B2CD
[ 20, 52, 3, 3, 54, 54, 54, 54, 54, 54 ]
[ "Ca", "Li", "Te", "Xe" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
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null
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5.960841
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MD_3729522099721817188397416
2024-08-16T15:17:44
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PO_1042849636423509440272679
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2023-12-01T23:04:57
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CO_8469253785547660399981970
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6Ga2GeSi
As6Ga2GeSi
A6B2CD
[ 33, 33, 33, 33, 33, 33, 14, 32, 31, 31 ]
[ "As", "Ga", "Ge", "Si" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
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MD_3729522099721817188397416
2024-08-16T15:10:09
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PO_3898091432725073318542163
null
null
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8484518866801193860503595
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2ArP6Se
ArC2P6Se
A6B2CD
[ 15, 15, 15, 15, 15, 15, 6, 6, 18, 34 ]
[ "Ar", "C", "P", "Se" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:48:35
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PO_7884857944631489596446427
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2023-12-01T23:04:57
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CO_8491222956234303697974515
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlN6PSi2
AlN6PSi2
A6B2CD
[ 15, 14, 14, 13, 7, 7, 7, 7, 7, 7 ]
[ "Al", "N", "P", "Si" ]
[ 0.1, 0.6, 0.1, 0.2 ]
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VASP 5.2.2
DFT-PBE
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9.486491
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MD_3729522099721817188397416
2024-08-16T14:22:55
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PO_5793594125867420903024454
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8496128141108597491671462
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaS2Sb6Sn
GaS2Sb6Sn
A6B2CD
[ 51, 51, 51, 51, 51, 51, 16, 16, 50, 31 ]
[ "Ga", "S", "Sb", "Sn" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
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[]
null
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9.332853
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MD_3729522099721817188397416
2024-08-16T14:42:23
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PO_5435562018468926014247029
null
null
null
[ "ElpasoliteIIItoVI_10438" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8501323187319494678069457
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ge6NP2Sn
Ge6NP2Sn
A6B2CD
[ 15, 15, 32, 32, 32, 32, 32, 32, 50, 7 ]
[ "Ge", "N", "P", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
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9.766272
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MD_3729522099721817188397416
2024-08-16T15:28:46
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PO_3970196400446181847914046
null
null
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[ "ElpasoliteIIItoVI_6916" ]
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2023-12-01T23:04:56
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CO_8502075964091088580405054
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAs2Ge6S
AlAs2Ge6S
A6B2CD
[ 16, 33, 33, 32, 32, 32, 32, 32, 32, 13 ]
[ "Al", "As", "Ge", "S" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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7.292223
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MD_3729522099721817188397416
2024-08-16T14:24:42
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PO_1226758030824051362289270
null
null
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_8503768352570021391983756
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsGe2PSb6
AsGe2PSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 33, 32, 32, 15 ]
[ "As", "Ge", "P", "Sb" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:22:45
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PO_4604957412551843615589528
null
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null
[ "ElpasoliteIIItoVI_1813" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_8505666651677161971463553
ABC2D6-16_PRL_2018
[ "Felix Faber", "Alexander Lindmaa", "O. Anatole von Lilienfeld", "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).
[ "As", "B", "In", "N", "F", "Ga", "O", "Ge", "Si", "Sn", "Cs", "Se", "Sb", "Al", "Ba", "H", "P", "Ar", "K", "Li", "S", "C", "Mg", "Be", "Rb", "Sr", "He", "Ca", "I", "Na", "Br", "Pb", "Cl", "Kr", "Xe", "Ne", "Tl", "Te", "Bi" ]
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CC-BY-3.0
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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0