Datasets:
colabfit
/
ABC2D6-16_PRL_2018

Dataset card Data Studio Files Community
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
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nelements
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structure_hash
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software
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method
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adsorption_energy
float64
atomic_forces
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atomization_energy
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cauchy_stress
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cauchy_stress_volume_normalized
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electronic_band_gap
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electronic_band_gap_type
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energy
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formation_energy
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max_force_norm
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mean_force_norm
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property_object_metadata
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property_object_last_modified
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dataset_elements
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dataset_nelements
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dataset_nproperty_objects
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dataset_nconfigurations
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dataset_nsites
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dataset_adsorption_energy_count
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dataset_cauchy_stress_count
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dataset_formation_energy_count
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dataset_total_elements_ratios
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Al2FIIn6
Al2FIIn6
A6B2CD
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:05:45
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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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ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2O6SSi
C2O6SSi
A6B2CD
[ 6, 6, 16, 14, 8, 8, 8, 8, 8, 8 ]
[ "C", "O", "S", "Si" ]
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MD_3729522099721817188397416
2024-08-16T14:51:52
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2023-12-01T23:04:56
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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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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsGeN2Si6
AsGeN2Si6
A6B2CD
[ 33, 14, 14, 14, 14, 14, 14, 32, 7, 7 ]
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CO_1225255596481040590695205
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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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6CaHe2Na
As6CaHe2Na
A6B2CD
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MD_3729522099721817188397416
2024-08-16T14:57:21
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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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10.60732/f87a64e4
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga6KNaO2
Ga6KNaO2
A6B2CD
[ 11, 19, 8, 8, 31, 31, 31, 31, 31, 31 ]
[ "Ga", "K", "Na", "O" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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MD_3729522099721817188397416
2024-08-16T14:13:29
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[ "TrainingSet_9933" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1227655599076901493028778
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
ArHeLi6Pb2
ArHeLi6Pb2
A6B2CD
[ 82, 82, 18, 2, 3, 3, 3, 3, 3, 3 ]
[ "Ar", "He", "Li", "Pb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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1
VASP 5.2.2
DFT-PBE
null
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1.584109
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:35:41
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PO_1297811895314568966238202
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2023-12-01T23:04:57
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CO_1227678377667782413977155
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
ClGa2SrTe6
ClGa2SrTe6
A6B2CD
[ 38, 52, 52, 52, 52, 52, 52, 31, 31, 17 ]
[ "Cl", "Ga", "Sr", "Te" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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4.028385
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MD_3729522099721817188397416
2024-08-16T14:34:53
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PO_6315634639948633547418694
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2023-12-01T23:04:57
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CO_1227680716298970142619644
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
ClIn2RbTe6
ClIn2RbTe6
A6B2CD
[ 17, 52, 52, 52, 52, 52, 52, 37, 49, 49 ]
[ "Cl", "In", "Rb", "Te" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
null
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5.150542
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MD_3729522099721817188397416
2024-08-16T15:27:53
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PO_6760985781722783118971100
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2023-12-01T23:04:57
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CO_1227920654141657073858000
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
Al6GaGe2P
Al6GaGe2P
A6B2CD
[ 15, 32, 32, 13, 13, 13, 13, 13, 13, 31 ]
[ "Al", "Ga", "Ge", "P" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:49:48
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PO_1326408939472094842325328
null
null
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[ "ElpasoliteIIItoVI_511" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1227989771074862301797865
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
CAs6GeS2
As6CGeS2
A6B2CD
[ 16, 16, 6, 33, 33, 33, 33, 33, 33, 32 ]
[ "As", "C", "Ge", "S" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.115174
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:06:18
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PO_1191981927729621387760782
null
null
null
[ "ElpasoliteIIItoVI_9670" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1228004569111949401367952
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
As6F2IPb
As6F2IPb
A6B2CD
[ 82, 53, 33, 33, 33, 33, 33, 33, 9, 9 ]
[ "As", "F", "I", "Pb" ]
[ 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
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11.506562
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:37:56
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PO_1278518113350260792076811
null
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[ "TrainingSet_8969" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1228146418173089902658520
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
C2GeP6Sn
C2GeP6Sn
A6B2CD
[ 6, 6, 15, 15, 15, 15, 15, 15, 32, 50 ]
[ "C", "Ge", "P", "Sn" ]
[ 0.2, 0.1, 0.6, 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
24.191774
null
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MD_3729522099721817188397416
2024-08-16T14:53:12
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PO_3020126500196066222369492
null
null
null
[ "ElpasoliteIIItoVI_1523" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1228310995253082543813958
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
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CsKN6Rb2
CsKN6Rb2
A6B2CD
[ 55, 19, 37, 37, 7, 7, 7, 7, 7, 7 ]
[ "Cs", "K", "N", "Rb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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22.365702
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MD_3729522099721817188397416
2024-08-16T14:20:04
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PO_4363056618168994917207548
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1228602203206763411778329
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
He2In6MgNa
He2In6MgNa
A6B2CD
[ 11, 12, 2, 2, 49, 49, 49, 49, 49, 49 ]
[ "He", "In", "Mg", "Na" ]
[ 0.2, 0.6, 0.1, 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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4.86944
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:44:31
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PO_3209249053942342657913745
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2023-12-01T23:04:57
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CO_1228649344273071030505990
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
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ge6NSSn2
Ge6NSSn2
A6B2CD
[ 16, 32, 32, 32, 32, 32, 32, 50, 50, 7 ]
[ "Ge", "N", "S", "Sn" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.402177
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:30:31
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PO_9174870753686085543128898
null
null
null
[ "ElpasoliteIIItoVI_6721" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1229118595067161959905267
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
BGaK2Mg6
BGaK2Mg6
A6B2CD
[ 19, 19, 5, 12, 12, 12, 12, 12, 12, 31 ]
[ "B", "Ga", "K", "Mg" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.510368
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:57:42
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PO_2601506479998124522181740
null
null
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[ "TrainingSet_2622" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1230055417488414041248626
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
GaN2P6S
GaN2P6S
A6B2CD
[ 15, 15, 15, 15, 15, 15, 16, 31, 7, 7 ]
[ "Ga", "N", "P", "S" ]
[ 0.1, 0.2, 0.6, 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
20.503994
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:30:54
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PO_1337725702587712988648032
null
null
null
[ "ElpasoliteIIItoVI_4904" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1231044293840898912813622
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
Li6NPb2Te
Li6NPb2Te
A6B2CD
[ 82, 82, 52, 3, 3, 3, 3, 3, 3, 7 ]
[ "Li", "N", "Pb", "Te" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
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1
VASP 5.2.2
DFT-PBE
null
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null
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null
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-2.774866
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MD_3729522099721817188397416
2024-08-16T14:24:28
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PO_7350858746906069425167268
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1231318104821781302524342
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
Al6BIPb2
Al6BIPb2
A6B2CD
[ 82, 82, 53, 5, 13, 13, 13, 13, 13, 13 ]
[ "Al", "B", "I", "Pb" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
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DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:40:28
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CO_1231667012393795504767730
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
C6GaO2Si
C6GaO2Si
A6B2CD
[ 6, 6, 6, 6, 6, 6, 14, 8, 8, 31 ]
[ "C", "Ga", "O", "Si" ]
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VASP 5.2.2
DFT-PBE
null
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28.649518
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MD_3729522099721817188397416
2024-08-16T14:35:04
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PO_8068146408146519334870037
null
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2023-12-01T23:04:57
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CO_1231793370312449926506174
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
F6ISb2Te
F6ISb2Te
A6B2CD
[ 53, 51, 51, 52, 9, 9, 9, 9, 9, 9 ]
[ "F", "I", "Sb", "Te" ]
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MD_3729522099721817188397416
2024-08-16T14:13:39
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CO_1231799958529005659334393
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
AlCaGe6P2
AlCaGe6P2
A6B2CD
[ 15, 15, 32, 32, 32, 32, 32, 32, 20, 13 ]
[ "Al", "Ca", "Ge", "P" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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MD_3729522099721817188397416
2024-08-16T14:26:08
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2023-12-01T23:04:57
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CO_1232037379843713358809258
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
C2AlAsSi6
AlAsC2Si6
A6B2CD
[ 6, 6, 33, 14, 14, 14, 14, 14, 14, 13 ]
[ "Al", "As", "C", "Si" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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2024-08-16T14:13:38
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PO_1221046192028948891729912
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2023-12-01T23:04:57
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CO_1232276323102185858627809
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
C2Ge6NSn
C2Ge6NSn
A6B2CD
[ 6, 6, 32, 32, 32, 32, 32, 32, 50, 7 ]
[ "C", "Ge", "N", "Sn" ]
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VASP 5.2.2
DFT-PBE
null
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19.683582
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MD_3729522099721817188397416
2024-08-16T15:01:57
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PO_3974952431591211094673611
null
null
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2023-12-01T23:04:56
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CO_1232610045194331409347225
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
AlGe2S6Si
AlGe2S6Si
A6B2CD
[ 32, 32, 14, 16, 16, 16, 16, 16, 16, 13 ]
[ "Al", "Ge", "S", "Si" ]
[ 0.1, 0.2, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:26:26
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PO_7232918405233441221014519
null
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2023-12-01T23:04:57
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CO_1232806628361081004680069
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
CH6ArO2
ArCH6O2
A6B2CD
[ 1, 1, 1, 1, 1, 1, 6, 18, 8, 8 ]
[ "Ar", "C", "H", "O" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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VASP 5.2.2
DFT-PBE
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8.913891
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MD_3729522099721817188397416
2024-08-16T14:58:01
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PO_7895165210500821820576571
null
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2023-12-01T23:04:57
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CO_1233001103710927277773896
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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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:25:39
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PO_1079853899350958971880051
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1233080800878314971865476
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
ArBa2FTe6
ArBa2FTe6
A6B2CD
[ 9, 52, 52, 52, 52, 52, 52, 56, 56, 18 ]
[ "Ar", "Ba", "F", "Te" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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MD_3729522099721817188397416
2024-08-16T15:20:00
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PO_1270547845427888256874448
null
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[ "TrainingSet_1982" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1234790983153504248124756
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
CAs2Ge6Si
As2CGe6Si
A6B2CD
[ 6, 33, 33, 14, 32, 32, 32, 32, 32, 32 ]
[ "As", "C", "Ge", "Si" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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7.920922
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MD_3729522099721817188397416
2024-08-16T14:13:36
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PO_6251751145147479252836279
null
null
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[ "ElpasoliteIIItoVI_4165" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1235868788038553207814144
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
As6OS2Sb
As6OS2Sb
A6B2CD
[ 51, 33, 33, 33, 33, 33, 33, 16, 16, 8 ]
[ "As", "O", "S", "Sb" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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null
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9.386215
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MD_3729522099721817188397416
2024-08-16T15:26:32
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PO_7599374576423961055292943
null
null
null
[ "ElpasoliteIIItoVI_1162" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1237098634597126495500359
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
ArAsP2Se6
ArAsP2Se6
A6B2CD
[ 15, 15, 33, 18, 34, 34, 34, 34, 34, 34 ]
[ "Ar", "As", "P", "Se" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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VASP 5.2.2
DFT-PBE
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13.104404
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MD_3729522099721817188397416
2024-08-16T14:14:35
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PO_1104214543573118923645372
null
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2023-12-01T23:04:57
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CO_1237439810916390917715119
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
GaGe2NP6
GaGe2NP6
A6B2CD
[ 15, 15, 15, 15, 15, 15, 32, 32, 31, 7 ]
[ "Ga", "Ge", "N", "P" ]
[ 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
2024-08-16T14:14:15
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PO_1150565889678025860234231
null
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[ "ElpasoliteIIItoVI_3116" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1237452126576646641981886
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
AsO6P2S
AsO6P2S
A6B2CD
[ 15, 15, 33, 16, 8, 8, 8, 8, 8, 8 ]
[ "As", "O", "P", "S" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 3.79954, 3.79954 ], [ 3.79954, 0, 3.79954 ], [ 3.79954, 3.79954, 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
2.293426
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:14:09
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PO_7792395031898463713545131
null
null
null
[ "ElpasoliteIIItoVI_338" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12376619234049094538225226887871082053038052538172371817893251118349144061740461198622102547045202261723958568859783685167994822073828172609051935734665565
CO_1237661923404909453822522
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
As6B2BiIn
As6B2BiIn
A6B2CD
[ 33, 33, 33, 33, 33, 33, 5, 5, 83, 49 ]
[ "As", "B", "Bi", "In" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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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18.790377
null
null
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MD_3729522099721817188397416
2024-08-16T14:12:19
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PO_6768641057761151679320046
null
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[ "TrainingSet_3747" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1237715279266463391849569
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
C6PSSn2
C6PSSn2
A6B2CD
[ 6, 6, 6, 6, 6, 6, 15, 16, 50, 50 ]
[ "C", "P", "S", "Sn" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 3.771865, 3.771865 ], [ 3.771865, 0, 3.771865 ], [ 3.771865, 3.771865, 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
21.836576
null
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MD_3729522099721817188397416
2024-08-16T15:35:33
11136775877181383463443284763041408441336877333365851308326532399917445705630353493788267238348979047067804935125654219887900412441305140097134354122449785
PO_1113677587718138346344328
null
null
null
[ "ElpasoliteIIItoVI_8125" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
1238216214522342125028891994480292494161347253216405470223254087923088950777923678030240283008964589257249178428349775233843039714261962962018968820120477
CO_1238216214522342125028891
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
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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
C6AlAsGe2
AlAsC6Ge2
A6B2CD
[ 6, 6, 6, 6, 6, 6, 33, 32, 32, 13 ]
[ "Al", "As", "C", "Ge" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 3.958515, 3.958515 ], [ 3.958515, 0, 3.958515 ], [ 3.958515, 3.958515, 0 ] ]
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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
24.165454
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:12:49
11524343810242905350037206333883165401208188417000468730894391181821673831113967978723222171351527706497038284071783317270880286343845109948048149676861077
PO_1152434381024290535003720
null
null
null
[ "ElpasoliteIIItoVI_5634" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12383244900632683658058947382306070468534000496485558896132596934390888503828089602041449956236640324991087939310897985595373685992815266982453634585604190
CO_1238324490063268365805894
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
HGaS2Sn6
GaHS2Sn6
A6B2CD
[ 1, 16, 16, 50, 50, 50, 50, 50, 50, 31 ]
[ "Ga", "H", "S", "Sn" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
10
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
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3.437882
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MD_3729522099721817188397416
2024-08-16T14:38:34
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PO_3628415027552743757519863
null
null
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[ "TrainingSet_6819" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1238515296543836980561412
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
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6As2SSn
As2C6SSn
A6B2CD
[ 16, 6, 6, 6, 6, 6, 6, 33, 33, 50 ]
[ "As", "C", "S", "Sn" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
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[ [ 0, 0, 0 ], [ 6.1465216396, 3.94909, 3.94909 ], [ 3.9490900000000004, 1.7516583604, 3.94909 ], [ 3.94909, 6.1465216396, 3.9490900000000004 ], [ 3.9490900000000004, 3.9490900000000004, 6.1465216396 ], [ 3.94909, 3.94909, 1.7516583604 ], [ 1.7516583604, 3.9490900000000004, 3.9490900000000004 ], [ 1.974545, 1.974545, 1.974545 ], [ 5.923635, 5.923635, 5.923635 ], [ 3.94909, 3.94909, 3.94909 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
26.057142
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:20:37
4735547876283310171639904225950608515593755388842219225368695933026312760866695042357363199300551334872077722247051338836796373231579124049258944756133726
PO_4735547876283310171639904
null
null
null
[ "ElpasoliteIIItoVI_6271" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12386182559414616920159083598784764469266233353743364604007425150820398001788768106247702341751175110211472552085517467086454951810444878985583591430708239
CO_1238618255941461692015908
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
As2Ga6OSi
As2Ga6OSi
A6B2CD
[ 8, 33, 33, 14, 31, 31, 31, 31, 31, 31 ]
[ "As", "Ga", "O", "Si" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.621495, 4.621495 ], [ 4.621495, 0, 4.621495 ], [ 4.621495, 4.621495, 0 ] ]
[ [ 4.621495, 4.621495, 4.621495 ], [ 2.3107475, 2.3107475, 2.3107475 ], [ 6.932242500000001, 6.932242500000001, 6.932242500000001 ], [ 0, 0, 0 ], [ 6.81208363, 4.621495, 4.621495 ], [ 4.621495, 2.43090637, 4.621495 ], [ 4.621495, 6.81208363, 4.621495 ], [ 4.621495, 4.621495, 6.81208363 ], [ 4.621495, 4.621495, 2.43090637 ], [ 2.43090637, 4.621495, 4.621495 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.173161
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:54:38
8139041079906101724399655656386700867596471584201865467865235086297009139721017857271398815049180587601351817012741370484468539539592636128848308375469926
PO_8139041079906101724399655
null
null
null
[ "ElpasoliteIIItoVI_10629" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12386531876349921630753273567634840798616634101429207364802379467330181298759877699506935426287136715293607947105848234976180204492463664082174025999903890
CO_1238653187634992163075327
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
C6AsO2Si
AsC6O2Si
A6B2CD
[ 6, 6, 6, 6, 6, 6, 33, 14, 8, 8 ]
[ "As", "C", "O", "Si" ]
[ 0.1, 0.6, 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
null
28.205263
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:15:54
10537668204726417048181886599903788996820303653737238572460998899656589469310617844610074416582650050019315919641883001083845622019486902190434536874260786
PO_1053766820472641704818188
null
null
null
[ "ElpasoliteIIItoVI_7996" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12387429014107313912007637912799775646028282770054758744657889703118253186863420977822778367074745074671934060589550874392424116916860572739787476959480078
CO_1238742901410731391200763
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
Cs2HeKRb6
Cs2HeKRb6
A6B2CD
[ 55, 55, 19, 37, 37, 37, 37, 37, 37, 2 ]
[ "Cs", "He", "K", "Rb" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 7.73964, 7.73964 ], [ 7.73964, 0, 7.73964 ], [ 7.73964, 7.73964, 0 ] ]
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
[]
null
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null
null
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0.856306
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:09:22
752649261114520704812799993055642843851390540880726101951189029425441384372965558261247516962531455861530541027017486085333861500865616187697168925092992
PO_7526492611145207048127999
null
null
null
[ "TrainingSet_3430" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12390430198906419415522340135600388511407616201621143639449782224872568678847173726665797603304166554518561648471008814398661393123249087724241908604948757
CO_1239043019890641941552234
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
GeKr2Mg6Si
GeKr2Mg6Si
A6B2CD
[ 12, 12, 12, 12, 12, 12, 36, 36, 32, 14 ]
[ "Ge", "Kr", "Mg", "Si" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
null
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4.638774
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:29:54
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PO_1076801234832419324819230
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2023-12-01T23:04:57
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CO_1239267081601405330384928
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
C6GaMgPb2
C6GaMgPb2
A6B2CD
[ 82, 82, 12, 6, 6, 6, 6, 6, 6, 31 ]
[ "C", "Ga", "Mg", "Pb" ]
[ 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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null
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25.515139
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MD_3729522099721817188397416
2024-08-16T14:40:05
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PO_9220332226077928820307045
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2023-12-01T23:04:57
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CO_1239619981460860425971194
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
Br2CaNaP6
Br2CaNaP6
A6B2CD
[ 15, 15, 15, 15, 15, 15, 20, 35, 35, 11 ]
[ "Br", "Ca", "Na", "P" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
null
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13.579925
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MD_3729522099721817188397416
2024-08-16T15:18:44
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PO_4354711996973757236285090
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2023-12-01T23:04:57
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CO_1239960776965919812296258
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
AlGe6N2Sb
AlGe6N2Sb
A6B2CD
[ 51, 32, 32, 32, 32, 32, 32, 13, 7, 7 ]
[ "Al", "Ge", "N", "Sb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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MD_3729522099721817188397416
2024-08-16T15:18:20
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PO_1195187223123807005499385
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1240221286215129393830870
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
B6KrLi2Sr
B6KrLi2Sr
A6B2CD
[ 38, 5, 5, 5, 5, 5, 5, 3, 3, 36 ]
[ "B", "Kr", "Li", "Sr" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T14:14:30
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PO_1204861886736792757075413
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2023-12-01T23:04:57
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CO_1240711543282759813945494
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
C6Al2SSn
Al2C6SSn
A6B2CD
[ 6, 6, 6, 6, 6, 6, 16, 50, 13, 13 ]
[ "Al", "C", "S", "Sn" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
24.453324
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:44:11
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PO_1260531683871056017375642
null
null
null
[ "ElpasoliteIIItoVI_7245" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1241797998250624446560414
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
He6KLi2Tl
He6KLi2Tl
A6B2CD
[ 81, 2, 2, 2, 2, 2, 2, 19, 3, 3 ]
[ "He", "K", "Li", "Tl" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
null
[]
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[]
null
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4.471043
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MD_3729522099721817188397416
2024-08-16T14:59:10
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PO_9563433676590108097848405
null
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1242376519221626426151872
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
Ge6S2SiSn
Ge6S2SiSn
A6B2CD
[ 16, 16, 32, 32, 32, 32, 32, 32, 14, 50 ]
[ "Ge", "S", "Si", "Sn" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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
8.280901
null
null
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MD_3729522099721817188397416
2024-08-16T14:18:16
4683733518600143120783486368670400316497346666239343015271434084490811355864867359056381507857907339679248743653603271316689440858648201987691302114722560
PO_4683733518600143120783486
null
null
null
[ "ElpasoliteIIItoVI_10852" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1242560448485491925715699
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
CGeN6Sb2
CGeN6Sb2
A6B2CD
[ 51, 51, 32, 6, 7, 7, 7, 7, 7, 7 ]
[ "C", "Ge", "N", "Sb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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17.021422
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MD_3729522099721817188397416
2024-08-16T14:21:54
11955302324893667386355220884901480517940040105860141546615875459076304034471503153296630631556706049772078813945872091226712717871591644252929853290109782
PO_1195530232489366738635522
null
null
null
[ "ElpasoliteIIItoVI_6761" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12426359851578321146497182478613115665065912469162053532820713374085435237625389109391253070443788947521130360509734375607348196474502060865884509098598465
CO_1242635985157832114649718
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
AsGa6GeLi2
AsGa6GeLi2
A6B2CD
[ 33, 32, 31, 31, 31, 31, 31, 31, 3, 3 ]
[ "As", "Ga", "Ge", "Li" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:26:30
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[ "TrainingSet_220" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1243074474288013395568045
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
Ga6NPSb2
Ga6NPSb2
A6B2CD
[ 51, 51, 7, 31, 31, 31, 31, 31, 31, 15 ]
[ "Ga", "N", "P", "Sb" ]
[ 0.6, 0.1, 0.1, 0.2 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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null
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2.144364
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MD_3729522099721817188397416
2024-08-16T15:13:17
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PO_1723631203594094201231322
null
null
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[ "ElpasoliteIIItoVI_5119" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1243193814097041196395670
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
H2Ar6ClRb
Ar6ClH2Rb
A6B2CD
[ 1, 1, 18, 18, 18, 18, 18, 18, 37, 17 ]
[ "Ar", "Cl", "H", "Rb" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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3.191636
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MD_3729522099721817188397416
2024-08-16T15:13:17
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PO_2090502598822561402036412
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2023-12-01T23:04:57
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CO_1243376548448921619535716
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
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10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
NOP6Si2
NOP6Si2
A6B2CD
[ 15, 15, 15, 15, 15, 15, 14, 14, 8, 7 ]
[ "N", "O", "P", "Si" ]
[ 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
[]
null
[]
null
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8.087149
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:35:22
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PO_8138559455297158202940683
null
null
null
[ "ElpasoliteIIItoVI_5086" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12439539836156004386626829139152890553797591841990531092428880330754109773783228023131432921919561877450355959963071516462879947379036921316092896956284681
CO_1243953983615600438662682
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
Al6AsSb2Sn
Al6AsSb2Sn
A6B2CD
[ 51, 51, 33, 50, 13, 13, 13, 13, 13, 13 ]
[ "Al", "As", "Sb", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:22:17
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PO_7656034088384109252070039
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12445333898084190659097347837948964471145816438508200980477911271450903374679654841848597938235111299320626936602950295351518431303881932440760441431428925
CO_1244533389808419065909734
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
NaSSn2Te6
NaSSn2Te6
A6B2CD
[ 11, 16, 52, 52, 52, 52, 52, 52, 50, 50 ]
[ "Na", "S", "Sn", "Te" ]
[ 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
3.33742
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:15:50
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PO_2589606885305517375589124
null
null
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[ "TrainingSet_3903" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1244789536359189506119313
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
CaI6SiSn2
CaI6SiSn2
A6B2CD
[ 53, 53, 53, 53, 53, 53, 20, 14, 50, 50 ]
[ "Ca", "I", "Si", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 5.882125, 5.882125 ], [ 5.882125, 0, 5.882125 ], [ 5.882125, 5.882125, 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
-2.029628
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:48:14
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PO_4662346893950385060268361
null
null
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[ "TrainingSet_7833" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1244903946507581167740911
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
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10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ClF2Rb6Se
ClF2Rb6Se
A6B2CD
[ 9, 9, 34, 37, 37, 37, 37, 37, 37, 17 ]
[ "Cl", "F", "Rb", "Se" ]
[ 0.1, 0.2, 0.6, 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
null
-12.978348
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:50:16
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PO_4609296090340062582344613
null
null
null
[ "TrainingSet_6787" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1245323826215575669252955
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
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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
AlAs2N6Si
AlAs2N6Si
A6B2CD
[ 33, 33, 7, 7, 7, 7, 7, 7, 14, 13 ]
[ "Al", "As", "N", "Si" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 3.729145, 3.729145 ], [ 3.729145, 0, 3.729145 ], [ 3.729145, 3.729145, 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
9.511953
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:36:07
6424849303875748007105200280087738158422425311247252811162231736583049973473070527585781926735004783144457075987750491968661415767222838147122006698495078
PO_6424849303875748007105200
null
null
null
[ "ElpasoliteIIItoVI_1547" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12454701752415991320424950014572228826550166153552554453807290732832257680293194296277260787827861917666441389157647127487349132567420533051058527729996604
CO_1245470175241599132042495
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
Rb6S2SbSe
Rb6S2SbSe
A6B2CD
[ 51, 16, 16, 34, 37, 37, 37, 37, 37, 37 ]
[ "Rb", "S", "Sb", "Se" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 6.672815, 6.672815 ], [ 6.672815, 0, 6.672815 ], [ 6.672815, 6.672815, 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
-2.880527
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:15:32
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PO_8252541504024247687064602
null
null
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[ "TrainingSet_5605" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1245768204949326191795163
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
GeN2OSn6
GeN2OSn6
A6B2CD
[ 32, 50, 50, 50, 50, 50, 50, 8, 7, 7 ]
[ "Ge", "N", "O", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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11.658118
null
null
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MD_3729522099721817188397416
2024-08-16T14:39:45
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PO_6251278866820648589231843
null
null
null
[ "ElpasoliteIIItoVI_9" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1246086506689694944160643
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
HBi2Li6Te
Bi2HLi6Te
A6B2CD
[ 1, 52, 83, 83, 3, 3, 3, 3, 3, 3 ]
[ "Bi", "H", "Li", "Te" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
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MD_3729522099721817188397416
2024-08-16T15:00:22
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PO_7012500833971898270851607
null
null
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[ "TrainingSet_6100" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1246244624985956281366582
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
OSSi6Sn2
OSSi6Sn2
A6B2CD
[ 16, 14, 14, 14, 14, 14, 14, 50, 50, 8 ]
[ "O", "S", "Si", "Sn" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.933362
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MD_3729522099721817188397416
2024-08-16T15:14:42
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PO_3975177978830767193546073
null
null
null
[ "ElpasoliteIIItoVI_6940" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1246421848510562410864561
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
As2OSSn6
As2OSSn6
A6B2CD
[ 16, 33, 33, 50, 50, 50, 50, 50, 50, 8 ]
[ "As", "O", "S", "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
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null
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0.772942
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MD_3729522099721817188397416
2024-08-16T15:18:01
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PO_7034818762321110084864041
null
null
null
[ "ElpasoliteIIItoVI_8275" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1246608224695709810051329
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
AlGa6N2S
AlGa6N2S
A6B2CD
[ 16, 13, 31, 31, 31, 31, 31, 31, 7, 7 ]
[ "Al", "Ga", "N", "S" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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13.079681
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MD_3729522099721817188397416
2024-08-16T14:37:04
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PO_7544305468596138095178411
null
null
null
[ "ElpasoliteIIItoVI_10259" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1247021239630247904817630
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
Bi2MgPbSe6
Bi2MgPbSe6
A6B2CD
[ 82, 12, 83, 83, 34, 34, 34, 34, 34, 34 ]
[ "Bi", "Mg", "Pb", "Se" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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2.276742
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MD_3729522099721817188397416
2024-08-16T14:21:02
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PO_4081790948636268215414636
null
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[ "TrainingSet_9152" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1247628341185602421495285
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
GeN6S2Sb
GeN6S2Sb
A6B2CD
[ 51, 32, 16, 16, 7, 7, 7, 7, 7, 7 ]
[ "Ge", "N", "S", "Sb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
20.594338
null
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MD_3729522099721817188397416
2024-08-16T14:41:47
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PO_1232776032612314691540652
null
null
null
[ "ElpasoliteIIItoVI_9500" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1248136314292718596084108
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
AsOSb6Si2
AsOSb6Si2
A6B2CD
[ 51, 51, 51, 51, 51, 51, 33, 14, 14, 8 ]
[ "As", "O", "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
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null
[]
null
null
null
null
5.523469
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MD_3729522099721817188397416
2024-08-16T14:30:29
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PO_7384973033280303572277563
null
null
null
[ "ElpasoliteIIItoVI_3923" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1248172217572370506385577
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
C6GaGe2S
C6GaGe2S
A6B2CD
[ 6, 6, 6, 6, 6, 6, 32, 32, 16, 31 ]
[ "C", "Ga", "Ge", "S" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
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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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24.47679
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MD_3729522099721817188397416
2024-08-16T14:45:25
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PO_9036355423578086531185648
null
null
null
[ "ElpasoliteIIItoVI_11085" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12482042946886599108175645953155350023229382276683507606592359072372567969918887957753435188553123825125408198252044584044131831493345793380567079676541321
CO_1248204294688659910817564
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
Ar2BrITl6
Ar2BrITl6
A6B2CD
[ 53, 81, 81, 81, 81, 81, 81, 18, 18, 35 ]
[ "Ar", "Br", "I", "Tl" ]
[ 0.2, 0.1, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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1.314746
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MD_3729522099721817188397416
2024-08-16T15:26:12
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PO_2721671912136106855273442
null
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[ "TrainingSet_9062" ]
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2023-12-01T23:04:57
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CO_1249047249312737318762734
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
C6Al2SSb
Al2C6SSb
A6B2CD
[ 6, 6, 6, 6, 6, 6, 51, 16, 13, 13 ]
[ "Al", "C", "S", "Sb" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
24.595166
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MD_3729522099721817188397416
2024-08-16T14:16:20
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PO_7572040971436845013874143
null
null
null
[ "ElpasoliteIIItoVI_3295" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1249335902103288557522000
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
NP6SSi2
NP6SSi2
A6B2CD
[ 15, 15, 15, 15, 15, 15, 16, 14, 14, 7 ]
[ "N", "P", "S", "Si" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
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10.382107
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MD_3729522099721817188397416
2024-08-16T14:17:13
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PO_3291274065871908579427827
null
null
null
[ "ElpasoliteIIItoVI_9505" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1249400848993855838548845
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
Ba2Be6FGa
Ba2Be6FGa
A6B2CD
[ 4, 4, 4, 4, 4, 4, 56, 56, 31, 9 ]
[ "Ba", "Be", "F", "Ga" ]
[ 0.2, 0.6, 0.1, 0.1 ]
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[ true, true, true ]
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VASP 5.2.2
DFT-PBE
null
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5.919279
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MD_3729522099721817188397416
2024-08-16T14:13:26
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PO_9051215485885404290791307
null
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1250034120995778078068271
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
Al6Ca2ISr
Al6Ca2ISr
A6B2CD
[ 53, 38, 20, 20, 13, 13, 13, 13, 13, 13 ]
[ "Al", "Ca", "I", "Sr" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
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MD_3729522099721817188397416
2024-08-16T15:21:09
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CO_1250866805334710790461444
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
CF2Ge6Rb
CF2Ge6Rb
A6B2CD
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[ "C", "F", "Ge", "Rb" ]
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VASP 5.2.2
DFT-PBE
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3.232315
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:47:41
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CO_1251136214359423361779117
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
CGeP6S2
CGeP6S2
A6B2CD
[ 6, 15, 15, 15, 15, 15, 15, 32, 16, 16 ]
[ "C", "Ge", "P", "S" ]
[ 0.1, 0.1, 0.6, 0.2 ]
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VASP 5.2.2
DFT-PBE
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MD_3729522099721817188397416
2024-08-16T15:31:13
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PO_7797290709513995668031054
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[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1251267391149577240443117
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
I2LiP6Pb
I2LiP6Pb
A6B2CD
[ 82, 53, 53, 3, 15, 15, 15, 15, 15, 15 ]
[ "I", "Li", "P", "Pb" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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VASP 5.2.2
DFT-PBE
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10.107996
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MD_3729522099721817188397416
2024-08-16T15:21:54
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2023-12-01T23:04:57
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CO_1251823518806963129776175
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
Be2SeSi6Te
Be2SeSi6Te
A6B2CD
[ 4, 4, 14, 14, 14, 14, 14, 14, 52, 34 ]
[ "Be", "Se", "Si", "Te" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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MD_3729522099721817188397416
2024-08-16T15:22:45
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2023-12-01T23:04:57
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CO_1252976176851860886658093
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
AlAs2SSi6
AlAs2SSi6
A6B2CD
[ 33, 33, 14, 14, 14, 14, 14, 14, 16, 13 ]
[ "Al", "As", "S", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.623245, 4.623245 ], [ 4.623245, 0, 4.623245 ], [ 4.623245, 4.623245, 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
9.526056
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:16:56
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PO_1063936553769343486106113
null
null
null
[ "ElpasoliteIIItoVI_9790" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12537551196538225201019965066014111580593433192658263176658125334319072777409330265554947515530889276932230009041656913885356540463760578482081997893720514
CO_1253755119653822520101996
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
GaNS6Sb2
GaNS6Sb2
A6B2CD
[ 51, 51, 16, 16, 16, 16, 16, 16, 31, 7 ]
[ "Ga", "N", "S", "Sb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 4.50989, 4.50989 ], [ 4.50989, 0, 4.50989 ], [ 4.50989, 4.50989, 0 ] ]
[ [ 2.254945, 2.254945, 2.254945 ], [ 6.764835000000001, 6.764835000000001, 6.764835000000001 ], [ 6.655695662, 4.50989, 4.50989 ], [ 4.50989, 2.364084338, 4.50989 ], [ 4.50989, 6.655695662, 4.50989 ], [ 4.50989, 4.50989, 6.655695662 ], [ 4.50989, 4.50989, 2.364084338 ], [ 2.364084338, 4.50989, 4.50989 ], [ 0, 0, 0 ], [ 4.50989, 4.50989, 4.50989 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9750372828077521288679226187097552431270154655240584126886542632623908556613142248914764861053876647396615630977518048529868153197459862220747746918144242
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.770355
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:43:44
9950700919334070840628017337945858876053032955779159153934801314473248686578617322527654423752894181984128845587430868379544661335648217428852183551430207
PO_9950700919334070840628017
null
null
null
[ "ElpasoliteIIItoVI_8917" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12538467918645442017629669438766353977167607329678094970710365967139316921073511122436295460349851453141727197842721165192857423616673301663795177909802662
CO_1253846791864544201762966
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
BaBi6InSb2
BaBi6InSb2
A6B2CD
[ 51, 51, 49, 83, 83, 83, 83, 83, 83, 56 ]
[ "Ba", "Bi", "In", "Sb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 6.00454, 6.00454 ], [ 6.00454, 0, 6.00454 ], [ 6.00454, 6.00454, 0 ] ]
[ [ 3.00227, 3.00227, 3.00227 ], [ 9.006810000000002, 9.006810000000002, 9.006810000000002 ], [ 6.00454, 6.00454, 6.00454 ], [ 8.8149049016, 6.00454, 6.00454 ], [ 6.00454, 3.1941750984, 6.00454 ], [ 6.00454, 8.8149049016, 6.00454 ], [ 6.00454, 6.00454, 8.8149049016 ], [ 6.00454, 6.00454, 3.1941750984 ], [ 3.1941750984, 6.00454, 6.00454 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2100005464737189112381753271507806465274514097046312192411016577942659232411009520190833397325963571684494700037537819696307385712181174297816819504189832
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.39413
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:03:34
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PO_4540646618365095435512592
null
null
null
[ "TrainingSet_1986" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12539041600744101595564848371428567294745826269094461715280246727209613996289596569764950708800837551936834747625572026847679818369906203752676472012679236
CO_1253904160074410159556484
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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21,881
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
C6AsGe2P
AsC6Ge2P
A6B2CD
[ 6, 6, 6, 6, 6, 6, 15, 33, 32, 32 ]
[ "As", "C", "Ge", "P" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 3.82703, 3.82703 ], [ 3.82703, 0, 3.82703 ], [ 3.82703, 3.82703, 0 ] ]
[ [ 5.830709826800001, 3.82703, 3.82703 ], [ 3.82703, 1.8233501732, 3.82703 ], [ 3.82703, 5.830709826800001, 3.82703 ], [ 3.82703, 3.82703, 5.830709826800001 ], [ 3.82703, 3.82703, 1.8233501732 ], [ 1.8233501732, 3.82703, 3.82703 ], [ 0, 0, 0 ], [ 3.82703, 3.82703, 3.82703 ], [ 1.913515, 1.913515, 1.913515 ], [ 5.740545, 5.740545, 5.740545 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4651377324206632769890464908949461155622916467830092206375431322454494662611170425027710409018434044735594883873573365010403590663346790747145474862083027
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
22.707982
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:04:34
10694779271699756052775336887176782018065705829220162892915159376754908992700636319310185250871400152871213300568859501170360209036243095077432354991927506
PO_1069477927169975605277533
null
null
null
[ "ElpasoliteIIItoVI_7576" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12541156156200590926570419589541550538197722589492539860962329171487130009135842317308085830076930673647089167880705873667999937366269554513988006010614480
CO_1254115615620059092657041
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
GeO6PSn2
GeO6PSn2
A6B2CD
[ 15, 32, 50, 50, 8, 8, 8, 8, 8, 8 ]
[ "Ge", "O", "P", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 3.85682, 3.85682 ], [ 3.85682, 0, 3.85682 ], [ 3.85682, 3.85682, 0 ] ]
[ [ 0, 0, 0 ], [ 3.85682, 3.85682, 3.85682 ], [ 1.92841, 1.92841, 1.92841 ], [ 5.78523, 5.78523, 5.78523 ], [ 5.946059394, 3.85682, 3.85682 ], [ 3.85682, 1.7675806059999999, 3.85682 ], [ 3.85682, 5.946059394, 3.85682 ], [ 3.85682, 3.85682, 5.946059394 ], [ 3.85682, 3.85682, 1.7675806059999999 ], [ 1.7675806059999999, 3.85682, 3.85682 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-11.788157
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:16:36
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PO_1061420273646650919302095
null
null
null
[ "ElpasoliteIIItoVI_10784" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12545745977396787079334140685692610369959404722616359138477793571227079573049284910140420065744858086718956154578768561241425267364141932052601545318909241
CO_1254574597739678707933414
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
[ 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
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DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAs6GaP2
AlAs6GaP2
A6B2CD
[ 15, 15, 33, 33, 33, 33, 33, 33, 13, 31 ]
[ "Al", "As", "Ga", "P" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
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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
9.496484
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:45:19
11083026295885682006526779093349140834298930463758099474690861572775464940163146553208751765683334355469999130702617110670123781276105377427053859907022148
PO_1108302629588568200652677
null
null
null
[ "ElpasoliteIIItoVI_5235" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1255520907108048798502728
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
AlP6Sb2Si
AlP6Sb2Si
A6B2CD
[ 51, 51, 14, 13, 15, 15, 15, 15, 15, 15 ]
[ "Al", "P", "Sb", "Si" ]
[ 0.1, 0.6, 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
5.767889
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:42:44
12520176674380307105056921873956463111493460647987245428508960829282515934527224553396422893928494983592219815533708724607373104669037838622779208914674735
PO_1252017667438030710505692
null
null
null
[ "ElpasoliteIIItoVI_7465" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12572704379638288581194234378227569785759004936042335144425429325743850498401482828964638492113610403432555762105475909446833398148260165099277384864717771
CO_1257270437963828858119423
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
Kr2LiNe6Sr
Kr2LiNe6Sr
A6B2CD
[ 38, 3, 10, 10, 10, 10, 10, 10, 36, 36 ]
[ "Kr", "Li", "Ne", "Sr" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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
3.474369
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:16:40
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PO_1126218433944115482515720
null
null
null
[ "TrainingSet_9993" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1258398013210463397231762
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
As2GeO6Sb
As2GeO6Sb
A6B2CD
[ 51, 33, 33, 32, 8, 8, 8, 8, 8, 8 ]
[ "As", "Ge", "O", "Sb" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.925455, 3.925455 ], [ 3.925455, 0, 3.925455 ], [ 3.925455, 3.925455, 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
-5.30686
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:37:58
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PO_8564811262578733927266600
null
null
null
[ "ElpasoliteIIItoVI_7851" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12593011122796284974090925952236037079179678327325828680719182408358924602802523374757394044532905186902622493790233733541796533451176358534345016986501281
CO_1259301112279628497409092
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
C2NSiSn6
C2NSiSn6
A6B2CD
[ 6, 6, 14, 50, 50, 50, 50, 50, 50, 7 ]
[ "C", "N", "Si", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
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17.006824
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MD_3729522099721817188397416
2024-08-16T15:30:41
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PO_1030378779012053280361339
null
null
null
[ "ElpasoliteIIItoVI_3105" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12595714512758443829703792410028172804202204858538219855763879081643342536180871309563887555069054459021497844959037563238054664085586377492660891942730110
CO_1259571451275844382970379
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
ClI6In2N
ClI6In2N
A6B2CD
[ 53, 53, 53, 53, 53, 53, 7, 17, 49, 49 ]
[ "Cl", "I", "In", "N" ]
[ 0.1, 0.6, 0.2, 0.1 ]
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.160341
null
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MD_3729522099721817188397416
2024-08-16T15:25:19
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PO_1554927306492137041826134
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[ "TrainingSet_4775" ]
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2023-12-01T23:04:57
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CO_1259583118222245151927388
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
ArClSn2Tl6
ArClSn2Tl6
A6B2CD
[ 81, 81, 81, 81, 81, 81, 18, 50, 50, 17 ]
[ "Ar", "Cl", "Sn", "Tl" ]
[ 0.1, 0.1, 0.2, 0.6 ]
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VASP 5.2.2
DFT-PBE
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3.738856
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MD_3729522099721817188397416
2024-08-16T14:39:43
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PO_4205130177117149644310210
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2023-12-01T23:04:57
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CO_1259677961883298821159846
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
CN2PSb6
CN2PSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 6, 7, 7, 15 ]
[ "C", "N", "P", "Sb" ]
[ 0.1, 0.2, 0.1, 0.6 ]
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VASP 5.2.2
DFT-PBE
null
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null
[]
null
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17.182162
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MD_3729522099721817188397416
2024-08-16T15:06:48
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PO_7238887868766102084970890
null
null
null
[ "ElpasoliteIIItoVI_4261" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
12603048726900927736682912614933818319561477741945620516286203665978400199034288280812327294203087510502494712333167656392992301353979793936314260973560114
CO_1260304872690092773668291
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
ArK6S2Sb
ArK6S2Sb
A6B2CD
[ 51, 19, 19, 19, 19, 19, 19, 18, 16, 16 ]
[ "Ar", "K", "S", "Sb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
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VASP 5.2.2
DFT-PBE
null
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MD_3729522099721817188397416
2024-08-16T15:29:46
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PO_9603447231386285393720003
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2023-12-01T23:04:57
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CO_1260341383742895456935475
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
C6NSb2Sn
C6NSb2Sn
A6B2CD
[ 51, 51, 6, 6, 6, 6, 6, 6, 50, 7 ]
[ "C", "N", "Sb", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
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[ true, true, true ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
28.470924
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:25:18
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PO_9135402652181288412873849
null
null
null
[ "ElpasoliteIIItoVI_6919" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1260884218958199921156432
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
GeP6Si2Sn
GeP6Si2Sn
A6B2CD
[ 15, 15, 15, 15, 15, 15, 32, 14, 14, 50 ]
[ "Ge", "P", "Si", "Sn" ]
[ 0.1, 0.6, 0.2, 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
12.479684
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:29:38
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PO_7512113998673808458920237
null
null
null
[ "ElpasoliteIIItoVI_7904" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12617869655315135528885311933558942271370440487306689550465760129184316983255734294904360904723639005394030414569603025396639232549050489639635030333659726
CO_1261786965531513552888531
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
C6He2KrNa
C6He2KrNa
A6B2CD
[ 36, 6, 6, 6, 6, 6, 6, 2, 2, 11 ]
[ "C", "He", "Kr", "Na" ]
[ 0.6, 0.2, 0.1, 0.1 ]
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
42.83931
null
null
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MD_3729522099721817188397416
2024-08-16T14:21:15
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PO_6175265648753205353524155
null
null
null
[ "TrainingSet_7674" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1262137475587836507031380
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
AsGaGe2Sb6
AsGaGe2Sb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 33, 32, 32, 31 ]
[ "As", "Ga", "Ge", "Sb" ]
[ 0.1, 0.1, 0.2, 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
7.116881
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MD_3729522099721817188397416
2024-08-16T14:59:27
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PO_1175250426527504318536381
null
null
null
[ "ElpasoliteIIItoVI_2383" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
12622892239537353393357203465532884256973966873614947276339099210882889830204671719596346378954574051883914052674826539607245790468786964565607866995977272
CO_1262289223953735339335720
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
Ga6GeNO2
Ga6GeNO2
A6B2CD
[ 32, 8, 8, 31, 31, 31, 31, 31, 31, 7 ]
[ "Ga", "Ge", "N", "O" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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5.183295
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MD_3729522099721817188397416
2024-08-16T14:34:59
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PO_1143755551965342285465717
null
null
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[ "ElpasoliteIIItoVI_221" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1262313666310538576650467
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
Al2GeSb6Si
Al2GeSb6Si
A6B2CD
[ 51, 51, 51, 51, 51, 51, 32, 14, 13, 13 ]
[ "Al", "Ge", "Sb", "Si" ]
[ 0.2, 0.1, 0.6, 0.1 ]
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1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
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6.873706
null
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:16:35
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PO_1067543041041943881156697
null
null
null
[ "ElpasoliteIIItoVI_8918" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1262460627496102103735404
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
GaGe2SrTl6
GaGe2SrTl6
A6B2CD
[ 38, 81, 81, 81, 81, 81, 81, 32, 32, 31 ]
[ "Ga", "Ge", "Sr", "Tl" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
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VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
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5.522788
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MD_3729522099721817188397416
2024-08-16T15:09:50
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PO_3700075915441134571714059
null
null
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[ "TrainingSet_10043" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
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CO_1262965223418618312111344
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
CAs2OSb6
As2COSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 33, 33, 6, 8 ]
[ "As", "C", "O", "Sb" ]
[ 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
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5.217602
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{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:56:10
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PO_8377608002520076354641330
null
null
null
[ "ElpasoliteIIItoVI_1419" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
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CO_1263088388020388534408624
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