chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
list
atomization_energy
float64
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
GaGeP6Sb2
GaGeP6Sb2
A6B2CD
[ 51, 51, 32, 31, 15, 15, 15, 15, 15, 15 ]
[ "Ga", "Ge", "P", "Sb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 4.6943, 4.6943 ], [ 4.6943, 0, 4.6943 ], [ 4.6943, 4.6943, 0 ] ]
[ [ 2.34715, 2.34715, 2.34715 ], [ 7.04145, 7.04145, 7.04145 ], [ 0, 0, 0 ], [ 4.6943, 4.6943, 4.6943 ], [ 7.046332072, 4.6943, 4.6943 ], [ 4.6943, 2.342267928, 4.6943 ], [ 4.6943, 7.046332072, 4.6943 ], [ 4.6943, 4.6943, 7.046332072 ], [ 4.6943, 4.6943, 2.342267928 ], [ 2.342267928, 4.6943, 4.6943 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5754980283553187141759057152624380206138780289721137541407865117523974928542833201300251336253967832733992894933687814041225695075006309279708302750913035
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.010862
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:39:46
4590869777947204615328036732283477914397954658014801191279714241436406954352420882607768864229335206887211829794373002785262567831488644813180934690140490
PO_4590869777947204615328036
null
null
null
[ "ElpasoliteIIItoVI_3834" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8511790578094431051824925129225740298722301050834255374521452058566896299524542683894864026344086008647354327202952315552495532693407453333054003567265431
CO_8511790578094431051824925
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Mg2OSbTl6
Mg2OSbTl6
A6B2CD
[ 51, 81, 81, 81, 81, 81, 81, 12, 12, 8 ]
[ "Mg", "O", "Sb", "Tl" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 5.531395, 5.531395 ], [ 5.531395, 0, 5.531395 ], [ 5.531395, 5.531395, 0 ] ]
[ [ 0, 0, 0 ], [ 8.0251691218, 5.531395, 5.531395 ], [ 5.531395, 3.0376208782, 5.531395 ], [ 5.531395, 8.0251691218, 5.531395 ], [ 5.531395, 5.531395, 8.0251691218 ], [ 5.531395, 5.531395, 3.0376208782 ], [ 3.0376208782, 5.531395, 5.531395 ], [ 2.7656975, 2.7656975, 2.7656975 ], [ 8.2970925, 8.2970925, 8.2970925 ], [ 5.531395, 5.531395, 5.531395 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1929724560887103741475407357014605582249540755580747111254651046808165930891703402641428306359022566298348143505004529625373239114926072566153418207446171
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.985703
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:27:53
7365257306286025887867667381432024326153633044273017166605750085437122100461652616472396959041407387691924944308906502825894574985344534338165462686202501
PO_7365257306286025887867667
null
null
null
[ "TrainingSet_2253" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8514420825769062568428385744706079037124943782563847308232166501649258882254622198973630526316261735474952930522481849665679176602643891708025374186927250
CO_8514420825769062568428385
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Ba6MgP
Ba6C2MgP
A6B2CD
[ 6, 6, 15, 12, 56, 56, 56, 56, 56, 56 ]
[ "Ba", "C", "Mg", "P" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 6.40818, 6.40818 ], [ 6.40818, 0, 6.40818 ], [ 6.40818, 6.40818, 0 ] ]
[ [ 3.20409, 3.20409, 3.20409 ], [ 9.612269999999999, 9.612269999999999, 9.612269999999999 ], [ 0, 0, 0 ], [ 6.40818, 6.40818, 6.40818 ], [ 9.715185370799999, 6.40818, 6.40818 ], [ 6.408179999999999, 3.1011746292, 6.40818 ], [ 6.40818, 9.715185370799999, 6.408179999999999 ], [ 6.408179999999999, 6.408179999999999, 9.715185370799999 ], [ 6.40818, 6.40818, 3.1011746292 ], [ 3.1011746292, 6.408179999999999, 6.408179999999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7683435269319165541460067948328936319067380799176641668230884018180594813360328914352929207979116698112232976102745547289397318520989649992837899528104933
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.009312
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:25:25
791338972291255983668145335574420870098672654766639080269775562794757072881304113211510838347839536403265875748800341799940106074772887271908032390104260
PO_7913389722912559836681453
null
null
null
[ "TrainingSet_7810" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8534287157807754442660862207757226005925972052050563705291398488557163406258150089197777008822778327401205529348560938282420940816435328484808156388175478
CO_8534287157807754442660862
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2Ga6NSi
Al2Ga6NSi
A6B2CD
[ 14, 13, 13, 31, 31, 31, 31, 31, 31, 7 ]
[ "Al", "Ga", "N", "Si" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.57895, 4.57895 ], [ 4.57895, 0, 4.57895 ], [ 4.57895, 4.57895, 0 ] ]
[ [ 0, 0, 0 ], [ 2.289475, 2.289475, 2.289475 ], [ 6.868425, 6.868425, 6.868425 ], [ 6.674369099, 4.57895, 4.57895 ], [ 4.57895, 2.483530901, 4.57895 ], [ 4.57895, 6.674369099, 4.57895 ], [ 4.57895, 4.57895, 6.674369099 ], [ 4.57895, 4.57895, 2.483530901 ], [ 2.483530901, 4.57895, 4.57895 ], [ 4.57895, 4.57895, 4.57895 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11719868033553271666368630531087261903315217565696866815522015094729202423550272941262024243414371445077332946194569514318155899098426888497498843732467580
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.528052
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:12:42
4047406026495592998298281491389205653640046971851234939609490358395054989637728505270461856377983430863387037065324208510209027655315499344318523302555872
PO_4047406026495592998298281
null
null
null
[ "ElpasoliteIIItoVI_5114" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8537267899117250516863984784327944456496536321587087277699085380976421733759980556344715780099782759958462922255391473146156206839554199571125383980352489
CO_8537267899117250516863984
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6F2LiTl
As6F2LiTl
A6B2CD
[ 81, 3, 33, 33, 33, 33, 33, 33, 9, 9 ]
[ "As", "F", "Li", "Tl" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 4.97567, 4.97567 ], [ 4.97567, 0, 4.97567 ], [ 4.97567, 4.97567, 0 ] ]
[ [ 4.97567, 4.97567, 4.97567 ], [ 0, 0, 0 ], [ 7.820559079200001, 4.97567, 4.97567 ], [ 4.97567, 2.1307809208, 4.97567 ], [ 4.97567, 7.820559079200001, 4.97567 ], [ 4.97567, 4.97567, 7.820559079200001 ], [ 4.97567, 4.97567, 2.1307809208 ], [ 2.1307809208, 4.97567, 4.97567 ], [ 2.487835, 2.487835, 2.487835 ], [ 7.463505, 7.463505, 7.463505 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
242922275781816845718054252541409506484917055486037814158048990515737862945392279653561694449526465247257597665801878283840313261354894464925687624453581
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.387763
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:53
11951476222172504571240078304376283625342879846618494141591276157380337219440719237160684953823313544208561798089654847298396280340518934987144244079578679
PO_1195147622217250457124007
null
null
null
[ "TrainingSet_5209" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
853994238291378300252732526423797560012003008948168180549708942031277825508868119855683232618267077723060558420101186182072055009320912011525091851304966
CO_8539942382913783002527325
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ba6Ge2NaSb
Ba6Ge2NaSb
A6B2CD
[ 51, 32, 32, 56, 56, 56, 56, 56, 56, 11 ]
[ "Ba", "Ge", "Na", "Sb" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 6.48966, 6.48966 ], [ 6.48966, 0, 6.48966 ], [ 6.48966, 6.48966, 0 ] ]
[ [ 0, 0, 0 ], [ 3.24483, 3.24483, 3.24483 ], [ 9.73449, 9.73449, 9.73449 ], [ 9.767717059199999, 6.48966, 6.48966 ], [ 6.48966, 3.2116029407999998, 6.48966 ], [ 6.48966, 9.767717059199999, 6.48966 ], [ 6.48966, 6.48966, 9.767717059199999 ], [ 6.48966, 6.48966, 3.2116029407999998 ], [ 3.2116029407999998, 6.48966, 6.48966 ], [ 6.48966, 6.48966, 6.48966 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2504089975517394794708814563395381656890805942829453248766562813103516717082527064658836545508969167421712274789006813463391581697592346787560706882721668
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.348665
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:31:00
11718502784151641766270874807136292664987479555214488926834293648238048856207486272095397732731990660149844841949592643977357654510830366800306654773305033
PO_1171850278415164176627087
null
null
null
[ "TrainingSet_2213" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8541409756802232743381051969850250846163526387778073632485439377583160242538771611391590767533413941474034206339035876619288528344788677225889804897873887
CO_8541409756802232743381051
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CGe6PSb2
CGe6PSb2
A6B2CD
[ 51, 51, 32, 32, 32, 32, 32, 32, 6, 15 ]
[ "C", "Ge", "P", "Sb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 4.669695, 4.669695 ], [ 4.669695, 0, 4.669695 ], [ 4.669695, 4.669695, 0 ] ]
[ [ 2.3348475, 2.3348475, 2.3348475 ], [ 7.0045424999999994, 7.0045424999999994, 7.0045424999999994 ], [ 7.1601367374, 4.669695, 4.669695 ], [ 4.669695, 2.1792532626, 4.669695 ], [ 4.669695, 7.1601367374, 4.669695 ], [ 4.669695, 4.669695, 7.1601367374 ], [ 4.669695, 4.669695, 2.1792532626 ], [ 2.1792532626, 4.669695, 4.669695 ], [ 0, 0, 0 ], [ 4.669695, 4.669695, 4.669695 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6510465440091549000073146349266478164088864475466814370536125827819498084195049007186130397341115606269877201598436047886489507910158710210512753570467006
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.262965
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:40:13
10278903173430420118535728628536773294368745115821199973487286654332762476863869163312411622799236163900778748524951309229558915781969043808055329744810471
PO_1027890317343042011853572
null
null
null
[ "ElpasoliteIIItoVI_281" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8542929475736153840130198498286715598460117075983735602983622707684578582118964363484301690634686654497176296821126083647143902476299394060403870648620685
CO_8542929475736153840130198
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6Ge2NSi
As6Ge2NSi
A6B2CD
[ 33, 33, 33, 33, 33, 33, 14, 32, 32, 7 ]
[ "As", "Ge", "N", "Si" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 4.62733, 4.62733 ], [ 4.62733, 0, 4.62733 ], [ 4.62733, 4.62733, 0 ] ]
[ [ 7.088514280399999, 4.62733, 4.62733 ], [ 4.62733, 2.1661457196, 4.62733 ], [ 4.62733, 7.088514280399999, 4.62733 ], [ 4.62733, 4.62733, 7.088514280399999 ], [ 4.62733, 4.62733, 2.1661457196 ], [ 2.1661457196, 4.62733, 4.62733 ], [ 4.62733, 4.62733, 4.62733 ], [ 2.313665, 2.313665, 2.313665 ], [ 6.940994999999999, 6.940994999999999, 6.940994999999999 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10083900953111516750034203694052823469564546797132468051284863525817406930116552467499899914498426831672089839547237453678170742073552004410833495271897142
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.60134
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:22:17
5109143364179894275616817942613267250073935962336173616271246136493971510883579826893234694299925668695187078702478039327501843095996488522966412831981114
PO_5109143364179894275616817
null
null
null
[ "ElpasoliteIIItoVI_3675" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8549518584062690168746814054866606099202628543114084080575779033406362646586986082632881186501477888436465226145029010781705586181788574482950833989716879
CO_8549518584062690168746814
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsN2SSn6
AsN2SSn6
A6B2CD
[ 16, 33, 50, 50, 50, 50, 50, 50, 7, 7 ]
[ "As", "N", "S", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.418365, 5.418365 ], [ 5.418365, 0, 5.418365 ], [ 5.418365, 5.418365, 0 ] ]
[ [ 0, 0, 0 ], [ 5.418365, 5.418365, 5.418365 ], [ 8.1857407401, 5.418365, 5.418365 ], [ 5.418365, 2.6509892599, 5.418365 ], [ 5.418365, 8.1857407401, 5.418365 ], [ 5.418365, 5.418365, 8.1857407401 ], [ 5.418365, 5.418365, 2.6509892599 ], [ 2.6509892599, 5.418365, 5.418365 ], [ 2.7091825, 2.7091825, 2.7091825 ], [ 8.127547499999999, 8.127547499999999, 8.127547499999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1981245983675447906318104481253940611211110497391127058658799295690750924331440093289197198058525621320633505659438501346550674847729574006157078643244740
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
14.155023
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:41:33
5408514035976274634626177476186064560552149527854174975192833535737757894595586585393173351594482133679761161808776712589255496966597748689119454074398202
PO_5408514035976274634626177
null
null
null
[ "ElpasoliteIIItoVI_10120" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8549925892834518896817338684284304232090316336346959259609597319829332793279631381646734386937517994296721608204376997565797003340540332233527803972776658
CO_8549925892834518896817338
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2GeS6Sb
Al2GeS6Sb
A6B2CD
[ 51, 32, 16, 16, 16, 16, 16, 16, 13, 13 ]
[ "Al", "Ge", "S", "Sb" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 4.843965, 4.843965 ], [ 4.843965, 0, 4.843965 ], [ 4.843965, 4.843965, 0 ] ]
[ [ 0, 0, 0 ], [ 4.843965, 4.843965, 4.843965 ], [ 7.206948006299999, 4.843965, 4.843965 ], [ 4.843965, 2.4809819937, 4.843965 ], [ 4.843965, 7.206948006299999, 4.843965 ], [ 4.843965, 4.843965, 7.206948006299999 ], [ 4.843965, 4.843965, 2.4809819937 ], [ 2.4809819937, 4.843965, 4.843965 ], [ 2.4219825, 2.4219825, 2.4219825 ], [ 7.265947499999999, 7.265947499999999, 7.265947499999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10118676461706027277180186519661614598203677487110036945809953038717137651460961983934757160335433262699456184305388962844382113399449862558600762821946861
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.775844
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:51:08
12388392887837376167796623894540449112419090917588799355807009345879992733286191762250451056748635708563801410559624126397703924111612230212255651336455634
PO_1238839288783737616779662
null
null
null
[ "ElpasoliteIIItoVI_7765" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8550185068828125715158227894614054077896647371054362951951544671683188693475995575851686440261220128914817324075693687785205102924743886600880716250737641
CO_8550185068828125715158227
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6GeS2Sb
As6GeS2Sb
A6B2CD
[ 16, 16, 51, 33, 33, 33, 33, 33, 33, 32 ]
[ "As", "Ge", "S", "Sb" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 5.09853, 5.09853 ], [ 5.09853, 0, 5.09853 ], [ 5.09853, 5.09853, 0 ] ]
[ [ 2.549265, 2.549265, 2.549265 ], [ 7.647795, 7.647795, 7.647795 ], [ 0, 0, 0 ], [ 7.5231869268, 5.09853, 5.09853 ], [ 5.09853, 2.6738730732000002, 5.09853 ], [ 5.09853, 7.5231869268, 5.09853 ], [ 5.09853, 5.09853, 7.5231869268 ], [ 5.09853, 5.09853, 2.6738730732000002 ], [ 2.6738730732000002, 5.09853, 5.09853 ], [ 5.09853, 5.09853, 5.09853 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6947794049490336066817867333969720622455200630750254825940660624838055933883513030589685913121617880708645355270674542647956471536769423808846548122108518
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.838069
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:03:46
2000426282430151995046169810532532236897505771738786106892595111817684827158107001710704561469976784112005305202146782615547388864737625117248108580056879
PO_2000426282430151995046169
null
null
null
[ "ElpasoliteIIItoVI_7036" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8557195699643101582915203659774286941209014175554730458994781199137038717292623312528379043194489661206447518962887994730735347539434950987738671309848967
CO_8557195699643101582915203
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ba2NNa6S
Ba2NNa6S
A6B2CD
[ 11, 11, 11, 11, 11, 11, 16, 56, 56, 7 ]
[ "Ba", "N", "Na", "S" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 5.38679, 5.38679 ], [ 5.38679, 0, 5.38679 ], [ 5.38679, 5.38679, 0 ] ]
[ [ 7.8613735902, 5.38679, 5.38679 ], [ 5.38679, 2.9122064098, 5.38679 ], [ 5.38679, 7.8613735902, 5.38679 ], [ 5.38679, 5.38679, 7.8613735902 ], [ 5.38679, 5.38679, 2.9122064098 ], [ 2.9122064098, 5.38679, 5.38679 ], [ 0, 0, 0 ], [ 2.693395, 2.693395, 2.693395 ], [ 8.080185, 8.080185, 8.080185 ], [ 5.38679, 5.38679, 5.38679 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9448614607124332695481901773697473924178329923695087809553661927914490932058315172322047545426341830824847299098691494646072341169381337751691968865495252
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
0.159007
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:29:35
2820488874352817159306350479829002527805030779005441166800330050597387114681752360086853649449950245683512775148799009059630858813611804481052752619913601
PO_2820488874352817159306350
null
null
null
[ "TrainingSet_4999" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8559901008653197498451299508926947377455980382370077340800897141577258065814055119006143198562394311975155923953196453836326615099466127524988530264996389
CO_8559901008653197498451299
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ge6PSSb2
Ge6PSSb2
A6B2CD
[ 51, 51, 32, 32, 32, 32, 32, 32, 16, 15 ]
[ "Ge", "P", "S", "Sb" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.91501, 4.91501 ], [ 4.91501, 0, 4.91501 ], [ 4.91501, 4.91501, 0 ] ]
[ [ 2.457505, 2.457505, 2.457505 ], [ 7.372515, 7.372515, 7.372515 ], [ 7.3424351388, 4.91501, 4.91501 ], [ 4.91501, 2.4875848611999998, 4.91501 ], [ 4.91501, 7.3424351388, 4.91501 ], [ 4.91501, 4.91501, 7.3424351388 ], [ 4.91501, 4.91501, 2.4875848611999998 ], [ 2.4875848611999998, 4.91501, 4.91501 ], [ 0, 0, 0 ], [ 4.91501, 4.91501, 4.91501 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11094863507617415329128374634294577581154263390684681373419105905135572440046437182206966984823860993998265281857254089667082579327729351308009563898102336
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.098533
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:44:46
12617655385500656210859041702729876763654188479223737294432150949242978184624670974746850173670478533865117430194498303790958705158159153727985024553221666
PO_1261765538550065621085904
null
null
null
[ "ElpasoliteIIItoVI_2975" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8564086836531881982850775800765928898818053505162030277536760841134396400308495909497554751096360386988829119647659162131499584046469199276831669645697205
CO_8564086836531881982850775
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlGe2NS6
AlGe2NS6
A6B2CD
[ 32, 32, 7, 16, 16, 16, 16, 16, 16, 13 ]
[ "Al", "Ge", "N", "S" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.46932, 4.46932 ], [ 4.46932, 0, 4.46932 ], [ 4.46932, 4.46932, 0 ] ]
[ [ 2.23466, 2.23466, 2.23466 ], [ 6.70398, 6.70398, 6.70398 ], [ 0, 0, 0 ], [ 6.8114224528, 4.46932, 4.46932 ], [ 4.46932, 2.1272175472, 4.46932 ], [ 4.46932, 6.8114224528, 4.46932 ], [ 4.46932, 4.46932, 6.8114224528 ], [ 4.46932, 4.46932, 2.1272175472 ], [ 2.1272175472, 4.46932, 4.46932 ], [ 4.46932, 4.46932, 4.46932 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6516466646600654114642026488966049356819343256752910933551220368296268770755844450610967561997367616846492231687713236870406741347906696345128274894853383
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.424281
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:36:46
3078841986340966635149619896194681120655715659710590128087636427135047923656315388416098194116942894483087869661358875961765274291237860995124579747647710
PO_3078841986340966635149619
null
null
null
[ "ElpasoliteIIItoVI_3074" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8564862755298556376975922062454285115514611447710976711563751896684456805320271693440835197631250217082122820594736055774786458806785147352837567105986916
CO_8564862755298556376975922
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ar6HeMg2Ne
Ar6HeMg2Ne
A6B2CD
[ 12, 12, 18, 18, 18, 18, 18, 18, 10, 2 ]
[ "Ar", "He", "Mg", "Ne" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 6.39284, 6.39284 ], [ 6.39284, 0, 6.39284 ], [ 6.39284, 6.39284, 0 ] ]
[ [ 3.19642, 3.19642, 3.19642 ], [ 9.58926, 9.58926, 9.58926 ], [ 9.4686910376, 6.392839999999999, 6.392839999999999 ], [ 6.39284, 3.3169889623999995, 6.392839999999999 ], [ 6.392839999999999, 9.4686910376, 6.39284 ], [ 6.39284, 6.39284, 9.4686910376 ], [ 6.392839999999999, 6.392839999999999, 3.3169889623999995 ], [ 3.3169889623999995, 6.39284, 6.39284 ], [ 0, 0, 0 ], [ 6.39284, 6.39284, 6.39284 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5047828803216943338661237239447342726984881577848959065974541115310374416853656578773875338126433112783111225566068936154345042089269221816609372795161518
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.999624
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:01:48
10802580854296579030324313193687145392313828623857365062084817592889308984530755019635679151312588550336202311943707784675426978404158705467638407428869814
PO_1080258085429657903032431
null
null
null
[ "TrainingSet_3122" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8565310772627935323635692327286724420103539446151468219936604505690238939478416716041455355518869819000977174111309581350621001789135785716178893493479127
CO_8565310772627935323635692
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CBa6NeS2
Ba6CNeS2
A6B2CD
[ 6, 16, 16, 56, 56, 56, 56, 56, 56, 10 ]
[ "Ba", "C", "Ne", "S" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 5.627985, 5.627985 ], [ 5.627985, 0, 5.627985 ], [ 5.627985, 5.627985, 0 ] ]
[ [ 5.627985, 5.627985, 5.627985 ], [ 2.8139925, 2.8139925, 2.8139925 ], [ 8.4419775, 8.4419775, 8.4419775 ], [ 8.3016155541, 5.627985, 5.627985 ], [ 5.627985, 2.9543544458999995, 5.627985 ], [ 5.627985, 8.3016155541, 5.627985 ], [ 5.627985, 5.627985, 8.3016155541 ], [ 5.627985, 5.627985, 2.9543544458999995 ], [ 2.9543544458999995, 5.627985, 5.627985 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1657939826558794494162431545165596165375083676160877926142060726515412787495423981691775395412140537857026400768824352533439513942382368293991458597062367
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-0.604457
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:14:29
10642295072640707937606083786308131036163063935125920734703168829249166399591953550932478153075094899807617854073581392362091822627818174277767943715018240
PO_1064229507264070793760608
null
null
null
[ "TrainingSet_1161" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8567908523063616438375831118036059581510842729855851801694078777227385651111213002842334093431417626631205321513591225324475012522584412411584578176390708
CO_8567908523063616438375831
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ca2Cl6KSr
Ca2Cl6KSr
A6B2CD
[ 38, 20, 20, 19, 17, 17, 17, 17, 17, 17 ]
[ "Ca", "Cl", "K", "Sr" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 5.61864, 5.61864 ], [ 5.61864, 0, 5.61864 ], [ 5.61864, 5.61864, 0 ] ]
[ [ 0, 0, 0 ], [ 2.80932, 2.80932, 2.80932 ], [ 8.42796, 8.42796, 8.42796 ], [ 5.61864, 5.61864, 5.61864 ], [ 8.4704369184, 5.61864, 5.61864 ], [ 5.61864, 2.7668430816, 5.61864 ], [ 5.61864, 8.4704369184, 5.61864 ], [ 5.61864, 5.61864, 8.4704369184 ], [ 5.61864, 5.61864, 2.7668430816 ], [ 2.7668430816, 5.61864, 5.61864 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6178648961809499782084407151168817451396504815400236658847939574011113948617454856002001299894427470410112111611860087932200223112894772338403524571159540
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-16.012483
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:09:54
6916664777129497910224541885742145134493697377921281375399993964161108097353725735151062284188425230931855874063783933167874450872902757958261806771432801
PO_6916664777129497910224541
null
null
null
[ "TrainingSet_7678" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8568063167079000083203780575992520747832994196187114229999646485468155245804816512934690534453289240088142349401643803193788692946141891000188742013831295
CO_8568063167079000083203780
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CN6SbSn2
CN6SbSn2
A6B2CD
[ 51, 6, 50, 50, 7, 7, 7, 7, 7, 7 ]
[ "C", "N", "Sb", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 3.815405, 3.815405 ], [ 3.815405, 0, 3.815405 ], [ 3.815405, 3.815405, 0 ] ]
[ [ 0, 0, 0 ], [ 3.815405, 3.815405, 3.815405 ], [ 1.9077025, 1.9077025, 1.9077025 ], [ 5.7231075, 5.7231075, 5.7231075 ], [ 5.487925935800001, 3.815405, 3.815405 ], [ 3.8154050000000006, 2.1428840642, 3.815405 ], [ 3.815405, 5.487925935800001, 3.8154050000000006 ], [ 3.8154050000000006, 3.8154050000000006, 5.487925935800001 ], [ 3.815405, 3.815405, 2.1428840642 ], [ 2.1428840642, 3.8154050000000006, 3.8154050000000006 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10112021450233803174609422814569563566519516055968564857385790645492235218385020338191597041426264908972622791988127344146498328764630207758183867540089929
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
17.705882
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:52:24
5715461354959520289392077524158838411500353167600594567320506322612719342479225339035821246429542722163050698765015667123162097148985470371733402586423673
PO_5715461354959520289392077
null
null
null
[ "ElpasoliteIIItoVI_1074" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8576733981339167861223084039017761840942306772971075668262110815723236176922210828719194763869397695899254971185144469878487191725075659708591311211548668
CO_8576733981339167861223084
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6Ge2NS
C6Ge2NS
A6B2CD
[ 6, 6, 6, 6, 6, 6, 32, 32, 16, 7 ]
[ "C", "Ge", "N", "S" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 3.609945, 3.609945 ], [ 3.609945, 0, 3.609945 ], [ 3.609945, 3.609945, 0 ] ]
[ [ 5.492170323000001, 3.6099450000000006, 3.6099450000000006 ], [ 3.6099450000000006, 1.7277196770000003, 3.6099450000000006 ], [ 3.6099450000000006, 5.492170323000001, 3.6099450000000006 ], [ 3.6099450000000006, 3.6099450000000006, 5.492170323000001 ], [ 3.6099450000000006, 3.6099450000000006, 1.7277196770000003 ], [ 1.7277196770000003, 3.6099450000000006, 3.6099450000000006 ], [ 1.8049725, 1.8049725, 1.8049725 ], [ 5.4149175000000005, 5.4149175000000005, 5.4149175000000005 ], [ 3.609945, 3.609945, 3.609945 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13402637295675877167721744039201336394317057891842596098153716477165389490474905317494725559416624530818920824429881558102946216702803486147340148870008320
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
29.335687
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:58
11301335023643720504289352778466163345826484670417828874309914174564992146813641399825734313431771130202056215449335923570374723287245187981823029836098885
PO_1130133502364372050428935
null
null
null
[ "ElpasoliteIIItoVI_4283" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8577421507561454060952744547611260027427135103065054360116795501984297872995330127535550284635227228947548877890407749471456856642623588351987079207717910
CO_8577421507561454060952744
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CP2SSi6
CP2SSi6
A6B2CD
[ 6, 15, 15, 16, 14, 14, 14, 14, 14, 14 ]
[ "C", "P", "S", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.306515, 4.306515 ], [ 4.306515, 0, 4.306515 ], [ 4.306515, 4.306515, 0 ] ]
[ [ 0, 0, 0 ], [ 2.1532575, 2.1532575, 2.1532575 ], [ 6.4597725, 6.4597725, 6.4597725 ], [ 4.306515, 4.306515, 4.306515 ], [ 6.6392680452, 4.306515, 4.306515 ], [ 4.306515, 1.9737619548, 4.306515 ], [ 4.306515, 6.6392680452, 4.306515 ], [ 4.306515, 4.306515, 6.6392680452 ], [ 4.306515, 4.306515, 1.9737619548 ], [ 1.9737619548, 4.306515, 4.306515 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2058412995783247639246015741984774651223476967278281925611666067944040529044665238699560649190867807645522951344139206378691268914372449214818425718288830
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.394091
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:17:26
4679042990696935544617187147779571312361097704049097972980996742851733565147996858126051826772756645878981523165082600044065212140762935663038225046581105
PO_4679042990696935544617187
null
null
null
[ "ElpasoliteIIItoVI_5165" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8589659494064004177755957424579935582747320508629303729985002194907028091093007138933570191063522694329808368700631833444844235161124213630760340755801105
CO_8589659494064004177755957
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2GeSbSi6
Ga2GeSbSi6
A6B2CD
[ 51, 32, 14, 14, 14, 14, 14, 14, 31, 31 ]
[ "Ga", "Ge", "Sb", "Si" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 5.012855, 5.012855 ], [ 5.012855, 0, 5.012855 ], [ 5.012855, 5.012855, 0 ] ]
[ [ 5.012855, 5.012855, 5.012855 ], [ 0, 0, 0 ], [ 7.6578378122, 5.012855, 5.012855 ], [ 5.012855, 2.3678721878, 5.012855 ], [ 5.012855, 7.6578378122, 5.012855 ], [ 5.012855, 5.012855, 7.6578378122 ], [ 5.012855, 5.012855, 2.3678721878 ], [ 2.3678721878, 5.012855, 5.012855 ], [ 2.5064275, 2.5064275, 2.5064275 ], [ 7.5192825, 7.5192825, 7.5192825 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2674566292603606224475490358840789945541322931905188355024213870223683913474496831561301764993589467621520835340781992326356109415675720951415399989507966
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.215414
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:24:49
926670707592190401161973763620478418898427762182858349817196926078528723429325207018594174164464350513054410676973581698045041930712996889585636364392167
PO_9266707075921904011619737
null
null
null
[ "ElpasoliteIIItoVI_9362" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8591621029262421379291486965473250338177239976111211650616019858438315114656398186840167858859929490555646767110751404381238184050644864556328378233404655
CO_8591621029262421379291486
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CGa2O6P
CGa2O6P
A6B2CD
[ 15, 6, 8, 8, 8, 8, 8, 8, 31, 31 ]
[ "C", "Ga", "O", "P" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 3.55307, 3.55307 ], [ 3.55307, 0, 3.55307 ], [ 3.55307, 3.55307, 0 ] ]
[ [ 3.55307, 3.55307, 3.55307 ], [ 0, 0, 0 ], [ 5.2751009062000005, 3.55307, 3.55307 ], [ 3.5530700000000004, 1.8310390938, 3.55307 ], [ 3.55307, 5.2751009062000005, 3.5530700000000004 ], [ 3.5530700000000004, 3.5530700000000004, 5.2751009062000005 ], [ 3.55307, 3.55307, 1.8310390938 ], [ 1.8310390938, 3.5530700000000004, 3.5530700000000004 ], [ 1.776535, 1.776535, 1.776535 ], [ 5.329605, 5.329605, 5.329605 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7094795806212768368159512982231134632396968194987191084887906633728078808877017914219575370883368488187650346863677955324533955367528053842130907344206424
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-2.751935
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:28:44
10588321905093711612685832386927908982159131382293783660384987530050380575708341113167839515919463639399634356413752641173715328692705378253640095879746085
PO_1058832190509371161268583
null
null
null
[ "ElpasoliteIIItoVI_10483" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8593205555203326076314720133305968971342089773589329969263792088177552523593046853792050619222189303122848082820522418965693562710553133176058985226963520
CO_8593205555203326076314720
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Bi2FKrSe6
Bi2FKrSe6
A6B2CD
[ 36, 83, 83, 34, 34, 34, 34, 34, 34, 9 ]
[ "Bi", "F", "Kr", "Se" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 5.044685, 5.044685 ], [ 5.044685, 0, 5.044685 ], [ 5.044685, 5.044685, 0 ] ]
[ [ 5.044685, 5.044685, 5.044685 ], [ 2.5223425, 2.5223425, 2.5223425 ], [ 7.5670275, 7.5670275, 7.5670275 ], [ 7.714735876800001, 5.044685, 5.044685 ], [ 5.044685, 2.3746341232000003, 5.044685 ], [ 5.044685, 7.714735876800001, 5.044685 ], [ 5.044685, 5.044685, 7.714735876800001 ], [ 5.044685, 5.044685, 2.3746341232000003 ], [ 2.3746341232000003, 5.044685, 5.044685 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1211044829535718006249641367930207188894109596984667569376079579685232492248196890577729994518816928159322186011306503310897513986615478514389903837714689
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.45143
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:12:24
7979603774217551967109763718383630307403321180004059458936733464990354306130178013521963204826384261468884559245339862591198553183355840550955768652782638
PO_7979603774217551967109763
null
null
null
[ "TrainingSet_5480" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8594667791948056337546758573763904808902067136098150207244747375845981413865380276815553933647057394660652229279112423803173561897711756677032339795517838
CO_8594667791948056337546758
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAsO6Si2
AsCO6Si2
A6B2CD
[ 6, 33, 14, 14, 8, 8, 8, 8, 8, 8 ]
[ "As", "C", "O", "Si" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 3.629495, 3.629495 ], [ 3.629495, 0, 3.629495 ], [ 3.629495, 3.629495, 0 ] ]
[ [ 0, 0, 0 ], [ 3.629495, 3.629495, 3.629495 ], [ 1.8147475, 1.8147475, 1.8147475 ], [ 5.4442425, 5.4442425, 5.4442425 ], [ 5.5653950431, 3.629495, 3.629495 ], [ 3.629495, 1.6935949569, 3.629495 ], [ 3.629495, 5.5653950431, 3.629495 ], [ 3.629495, 3.629495, 5.5653950431 ], [ 3.629495, 3.629495, 1.6935949569 ], [ 1.6935949569, 3.629495, 3.629495 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13321971312266327942772339306819597539195354751074376732550072272396061871192840062400122905481757651546166558388084209697595868319429657272494277121012668
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
0.53205
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:41:40
10036085374681402188534747002563792476494686998981070870630224937817302533902333660752565945310822007359111165367266384591378171833882873671973966467054159
PO_1003608537468140218853474
null
null
null
[ "ElpasoliteIIItoVI_6187" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8597529911687037207741399348619272118242204906682062981842276007698995954373401634013097663535248870097397706081074521979132179264209256115211861137259491
CO_8597529911687037207741399
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ba6FKTl2
Ba6FKTl2
A6B2CD
[ 19, 81, 81, 56, 56, 56, 56, 56, 56, 9 ]
[ "Ba", "F", "K", "Tl" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 6.046085, 6.046085 ], [ 6.046085, 0, 6.046085 ], [ 6.046085, 6.046085, 0 ] ]
[ [ 0, 0, 0 ], [ 3.0230425, 3.0230425, 3.0230425 ], [ 9.0691275, 9.0691275, 9.0691275 ], [ 8.847719867299999, 6.046085, 6.046085 ], [ 6.046084999999999, 3.2444501327, 6.046085 ], [ 6.046085, 8.847719867299999, 6.046084999999999 ], [ 6.046084999999999, 6.046084999999999, 8.847719867299999 ], [ 6.046085, 6.046085, 3.2444501327 ], [ 3.2444501327, 6.046084999999999, 6.046084999999999 ], [ 6.046085, 6.046085, 6.046085 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10582089564009486979814079794066259515575716084177010736188902293692306171041973634214601538313023936649654306088773222000627182040864416738492126653548044
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-2.418644
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:41:09
10685413833772871609433785442242505605393314541867905675151821150814100266832987136772874653390282860079889767373773889551501499575861687266052582608294820
PO_1068541383377287160943378
null
null
null
[ "TrainingSet_7550" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8600170848396396172979342076803397945894354225032719333767190007177132980607418192114924135741688302061567542567744741793997911049254165662759910669728233
CO_8600170848396396172979342
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6GeO2Sb
Al6GeO2Sb
A6B2CD
[ 51, 32, 13, 13, 13, 13, 13, 13, 8, 8 ]
[ "Al", "Ge", "O", "Sb" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 5.099115, 5.099115 ], [ 5.099115, 0, 5.099115 ], [ 5.099115, 5.099115, 0 ] ]
[ [ 0, 0, 0 ], [ 5.099115, 5.099115, 5.099115 ], [ 7.542814872600001, 5.099115, 5.099115 ], [ 5.099115, 2.6554151274, 5.099115 ], [ 5.099115, 7.542814872600001, 5.099115 ], [ 5.099115, 5.099115, 7.542814872600001 ], [ 5.099115, 5.099115, 2.6554151274 ], [ 2.6554151274, 5.099115, 5.099115 ], [ 2.5495575, 2.5495575, 2.5495575 ], [ 7.6486725, 7.6486725, 7.6486725 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2779112833279066679996003772176483950941477272014741788447496315782676276185612701301536538620816158291390817907498315053709162553215434856575659024773190
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.174791
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:32:51
6897701318740679943002226835587858128555142900948318599416110429134354947205400398464089119281834762544922911654557197313807409866882102240460550715178185
PO_6897701318740679943002226
null
null
null
[ "ElpasoliteIIItoVI_18" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8600661049407619380567882040050132005567787999499321784491598629440738208913135885740176597682833005164358629598559132315322672056725019000432607667377553
CO_8600661049407619380567882
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlGaN6O2
AlGaN6O2
A6B2CD
[ 8, 8, 13, 31, 7, 7, 7, 7, 7, 7 ]
[ "Al", "Ga", "N", "O" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 3.85778, 3.85778 ], [ 3.85778, 0, 3.85778 ], [ 3.85778, 3.85778, 0 ] ]
[ [ 1.92889, 1.92889, 1.92889 ], [ 5.78667, 5.78667, 5.78667 ], [ 3.85778, 3.85778, 3.85778 ], [ 0, 0, 0 ], [ 5.7352072148, 3.85778, 3.85778 ], [ 3.85778, 1.9803527852, 3.85778 ], [ 3.85778, 5.7352072148, 3.85778 ], [ 3.85778, 3.85778, 5.7352072148 ], [ 3.85778, 3.85778, 1.9803527852 ], [ 1.9803527852, 3.85778, 3.85778 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12572345621208342264989116758643069372353677457709023602196193280728983221095745162336099795611862399004566672408063717325364753572902483068985180076161845
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
23.107987
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:23:03
13266842141034378219419739960693760959053143592216592884842390929732333822250693634276460093312961675658450677304696364123022277626769510152341367093332766
PO_1326684214103437821941973
null
null
null
[ "ElpasoliteIIItoVI_10842" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8603236694127347847679042112657642616318908003772533351317952427951084111357912120148684995335571950521635735793731122743686221617088643370453577201551529
CO_8603236694127347847679042
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
OS6SiSn2
OS6SiSn2
A6B2CD
[ 16, 16, 16, 16, 16, 16, 14, 50, 50, 8 ]
[ "O", "S", "Si", "Sn" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 4.54379, 4.54379 ], [ 4.54379, 0, 4.54379 ], [ 4.54379, 4.54379, 0 ] ]
[ [ 6.812140843800001, 4.54379, 4.54379 ], [ 4.54379, 2.2754391562, 4.54379 ], [ 4.54379, 6.812140843800001, 4.54379 ], [ 4.54379, 4.54379, 6.812140843800001 ], [ 4.54379, 4.54379, 2.2754391562 ], [ 2.2754391562, 4.54379, 4.54379 ], [ 0, 0, 0 ], [ 2.271895, 2.271895, 2.271895 ], [ 6.815685, 6.815685, 6.815685 ], [ 4.54379, 4.54379, 4.54379 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4756501457447381662581717622633063899916559029221927465247539676401797569190959497317943260519586368861337495406311001330694373743401179608023850563114916
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.719502
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:41:42
8847802249432603381804144839444254418656057142688462687973664971984014877640365359375076512387627620811471344394455332552446319297992490890984289093035997
PO_8847802249432603381804144
null
null
null
[ "ElpasoliteIIItoVI_1228" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8606539644642545708970172308435195574059507463330331403452521633750649600460136489866256041324088868448844869671363456856890781527974044641206809489271240
CO_8606539644642545708970172
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2GeN6Sb
Al2GeN6Sb
A6B2CD
[ 51, 32, 13, 13, 7, 7, 7, 7, 7, 7 ]
[ "Al", "Ge", "N", "Sb" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.9025, 3.9025 ], [ 3.9025, 0, 3.9025 ], [ 3.9025, 3.9025, 0 ] ]
[ [ 0, 0, 0 ], [ 3.9025, 3.9025, 3.9025 ], [ 1.95125, 1.95125, 1.95125 ], [ 5.85375, 5.85375, 5.85375 ], [ 5.7992710999999995, 3.9025, 3.9025 ], [ 3.9025, 2.0057289, 3.9025 ], [ 3.9025, 5.7992710999999995, 3.9025 ], [ 3.9025, 3.9025, 5.7992710999999995 ], [ 3.9025, 3.9025, 2.0057289 ], [ 2.0057289, 3.9025, 3.9025 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9509244295220614025613360590956101574106398307774461583980635752885250052446341540638615042338007181482821791936002626801064587401350020970547272440931843
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
13.86418
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:36:41
9864278159305455475753117960922895607881084863297408540308936107923648903485819753481994885273130128032206595163449117484846440748418671961163974169124008
PO_9864278159305455475753117
null
null
null
[ "ElpasoliteIIItoVI_9417" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8615920197240631809305359851968885182094572426674072585071191970567125706012925175011415448781537822624956833470618977367828186394994787335102336015708115
CO_8615920197240631809305359
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2P6SiSn
As2P6SiSn
A6B2CD
[ 15, 15, 15, 15, 15, 15, 33, 33, 14, 50 ]
[ "As", "P", "Si", "Sn" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.754215, 4.754215 ], [ 4.754215, 0, 4.754215 ], [ 4.754215, 4.754215, 0 ] ]
[ [ 7.301713565600001, 4.754215, 4.754215 ], [ 4.754215, 2.2067164344, 4.754215 ], [ 4.754215, 7.301713565600001, 4.754215 ], [ 4.754215, 4.754215, 7.301713565600001 ], [ 4.754215, 4.754215, 2.2067164344 ], [ 2.2067164344, 4.754215, 4.754215 ], [ 2.3771075, 2.3771075, 2.3771075 ], [ 7.1313225000000005, 7.1313225000000005, 7.1313225000000005 ], [ 0, 0, 0 ], [ 4.754215, 4.754215, 4.754215 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4770876356103769101589685907837187192888771995301802874110291256497931643766938423416138785546674821654122371697061210278877443366551248754023371154732933
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.576162
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:32:03
4620827227140854994411134743495788936444904565998521697253582696175807459690642742512524019331931282215554436987792261438409462865705569652987264284085417
PO_4620827227140854994411134
null
null
null
[ "ElpasoliteIIItoVI_5344" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8621844027323039381998267216312332940188029899779762837703647948630963279942683416096501644370285892080100934980335721645464442817860951161244984059383253
CO_8621844027323039381998267
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BrGe6KrLi2
BrGe6KrLi2
A6B2CD
[ 36, 32, 32, 32, 32, 32, 32, 35, 3, 3 ]
[ "Br", "Ge", "Kr", "Li" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 5.39345, 5.39345 ], [ 5.39345, 0, 5.39345 ], [ 5.39345, 5.39345, 0 ] ]
[ [ 5.39345, 5.39345, 5.39345 ], [ 8.23148339, 5.39345, 5.39345 ], [ 5.39345, 2.55541661, 5.39345 ], [ 5.39345, 8.23148339, 5.39345 ], [ 5.39345, 5.39345, 8.23148339 ], [ 5.39345, 5.39345, 2.55541661 ], [ 2.55541661, 5.39345, 5.39345 ], [ 0, 0, 0 ], [ 2.696725, 2.696725, 2.696725 ], [ 8.090174999999999, 8.090174999999999, 8.090174999999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1517964662311727910168419793308431443299780749093664781048304286937389943298239770934443223475668872460776264261670822767156794500081438528863751013779870
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
12.010016
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:28:48
2706095260229563240971725916136008357378831030797303315202407294574272714172409705199467643036700284500386306928338029935235604222987968323977763835674008
PO_2706095260229563240971725
null
null
null
[ "TrainingSet_1025" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8636658265351979661621494991339058091534563126705213892484427378251225553614186488471913737550393497571294255490162302563487378050204090046414084187151057
CO_8636658265351979661621494
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6As2NSn
Al6As2NSn
A6B2CD
[ 33, 33, 7, 50, 13, 13, 13, 13, 13, 13 ]
[ "Al", "As", "N", "Sn" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 4.688265, 4.688265 ], [ 4.688265, 0, 4.688265 ], [ 4.688265, 4.688265, 0 ] ]
[ [ 2.3441325, 2.3441325, 2.3441325 ], [ 7.0323975, 7.0323975, 7.0323975 ], [ 0, 0, 0 ], [ 4.688265, 4.688265, 4.688265 ], [ 7.3350718884, 4.688265, 4.688265 ], [ 4.688265, 2.0414581116, 4.688265 ], [ 4.688265, 7.3350718884, 4.688265 ], [ 4.688265, 4.688265, 7.3350718884 ], [ 4.688265, 4.688265, 2.0414581116 ], [ 2.0414581116, 4.688265, 4.688265 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5177633407332154081620202944735349725321721411144851921291005802218806938666270244769538729806410696965849898084110058965034188373318795967251203397576571
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.072356
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:43
9100146094306455985066227586742666478636332392351937500287123503564723845152257151959028008686389979616424998765320619786482896459714024915567681732936655
PO_9100146094306455985066227
null
null
null
[ "ElpasoliteIIItoVI_1314" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8639290496582342845427306339730384196212991766223285776396247289450919984986626602304242006014712319707509747965521393015259511479469584105685589858923451
CO_8639290496582342845427306
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsGe6Si2Sn
AsGe6Si2Sn
A6B2CD
[ 14, 14, 33, 32, 32, 32, 32, 32, 32, 50 ]
[ "As", "Ge", "Si", "Sn" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 5.1143, 5.1143 ], [ 5.1143, 0, 5.1143 ], [ 5.1143, 5.1143, 0 ] ]
[ [ 2.55715, 2.55715, 2.55715 ], [ 7.67145, 7.67145, 7.67145 ], [ 5.1143, 5.1143, 5.1143 ], [ 7.587677766, 5.1143, 5.1143 ], [ 5.1143, 2.6409222339999996, 5.1143 ], [ 5.1143, 7.587677766, 5.1143 ], [ 5.1143, 5.1143, 7.587677766 ], [ 5.1143, 5.1143, 2.6409222339999996 ], [ 2.6409222339999996, 5.1143, 5.1143 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
451898436500650050272283026834841785511069561504984485522589600453605515536926441906896726227856526765916921986325828390916176117902898453720179754440809
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.649836
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:01
2577949873524805885214794923877018519898004511033819413214720768408517619805642334312809303990557115169628282301768988294808129593618930870545205812713304
PO_2577949873524805885214794
null
null
null
[ "ElpasoliteIIItoVI_4329" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8640419123337444106027767063057854816033401588776165500713574752369573817196096604754567022764239421198339067283443208270979605856790563568262916137488831
CO_8640419123337444106027767
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6BBrTl2
Al6BBrTl2
A6B2CD
[ 81, 81, 5, 13, 13, 13, 13, 13, 13, 35 ]
[ "Al", "B", "Br", "Tl" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.80434, 4.80434 ], [ 4.80434, 0, 4.80434 ], [ 4.80434, 4.80434, 0 ] ]
[ [ 2.40217, 2.40217, 2.40217 ], [ 7.20651, 7.20651, 7.20651 ], [ 4.80434, 4.80434, 4.80434 ], [ 6.8912492092, 4.80434, 4.80434 ], [ 4.80434, 2.7174307908, 4.80434 ], [ 4.80434, 6.8912492092, 4.80434 ], [ 4.80434, 4.80434, 6.8912492092 ], [ 4.80434, 4.80434, 2.7174307908 ], [ 2.7174307908, 4.80434, 4.80434 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
36777618536632917936490370107457450456868291940659186141675738542779921298941305086375289477947537369373585429334127065875268237837548495421409122764824
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.746917
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:18:11
2061113356074297646070749797194389224695447613967377374153147212146209712879286173597077402090110663755000855072657025663453496823685953652054273839519297
PO_2061113356074297646070749
null
null
null
[ "TrainingSet_9640" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8642022249853519594138790694531631589300583340522505391226000465512236147461680805827586288825293217383006031172820324911486796685764057997585835264430930
CO_8642022249853519594138790
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAs6Ga2Si
AlAs6Ga2Si
A6B2CD
[ 33, 33, 33, 33, 33, 33, 14, 31, 31, 13 ]
[ "Al", "As", "Ga", "Si" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.85752, 4.85752 ], [ 4.85752, 0, 4.85752 ], [ 4.85752, 4.85752, 0 ] ]
[ [ 7.3146479168, 4.85752, 4.85752 ], [ 4.85752, 2.4003920832, 4.85752 ], [ 4.85752, 7.3146479168, 4.85752 ], [ 4.85752, 4.85752, 7.3146479168 ], [ 4.85752, 4.85752, 2.4003920832 ], [ 2.4003920832, 4.85752, 4.85752 ], [ 0, 0, 0 ], [ 2.42876, 2.42876, 2.42876 ], [ 7.28628, 7.28628, 7.28628 ], [ 4.85752, 4.85752, 4.85752 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2592729932246785232300500371452527345671314005845029890021653289906364020909559425052988322022796337558263509030566635100427895038954815027996353308558144
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.792447
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:31:20
6308986140781196764975743348649156610478742937723088138488949242999792906975863105011127392497948739330374410992459820631995700244946430326424140076169660
PO_6308986140781196764975743
null
null
null
[ "ElpasoliteIIItoVI_7197" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8651405883541952740853128362049806139329527093480638958964416616145407900562025847466003829563484259126146299012378193077005968590712056587938092701815333
CO_8651405883541952740853128
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6FI2Na
Al6FI2Na
A6B2CD
[ 53, 53, 11, 13, 13, 13, 13, 13, 13, 9 ]
[ "Al", "F", "I", "Na" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 5.21558, 5.21558 ], [ 5.21558, 0, 5.21558 ], [ 5.21558, 5.21558, 0 ] ]
[ [ 2.60779, 2.60779, 2.60779 ], [ 7.823370000000001, 7.823370000000001, 7.823370000000001 ], [ 0, 0, 0 ], [ 7.561026326, 5.21558, 5.21558 ], [ 5.21558, 2.8701336740000003, 5.21558 ], [ 5.21558, 7.561026326, 5.21558 ], [ 5.21558, 5.21558, 7.561026326 ], [ 5.21558, 5.21558, 2.8701336740000003 ], [ 2.8701336740000003, 5.21558, 5.21558 ], [ 5.21558, 5.21558, 5.21558 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
453976418156602709080473426505451713762060086783652113512575612699134576269520625306046614111062149274136015449064379132868768772600175735651092639599877
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.821785
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:21:05
13192870875111358973299815886751759980782018401578656051580073604190582061846237731772636652449523929420843039745820631467815453641002965940721730161421561
PO_1319287087511135897329981
null
null
null
[ "TrainingSet_157" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
865226728046645006332627487641348233585948360046760769899800026173064807491690375602134161271330701875976047805952924903716053301004653768944833420372830
CO_8652267280466450063326274
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ba2MgNa6P
Ba2MgNa6P
A6B2CD
[ 15, 12, 56, 56, 11, 11, 11, 11, 11, 11 ]
[ "Ba", "Mg", "Na", "P" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 5.824975, 5.824975 ], [ 5.824975, 0, 5.824975 ], [ 5.824975, 5.824975, 0 ] ]
[ [ 0, 0, 0 ], [ 5.824975, 5.824975, 5.824975 ], [ 2.9124875, 2.9124875, 2.9124875 ], [ 8.7374625, 8.7374625, 8.7374625 ], [ 8.905920777, 5.824975, 5.824975 ], [ 5.824975, 2.744029223, 5.824975 ], [ 5.824975, 8.905920777, 5.824975 ], [ 5.824975, 5.824975, 8.905920777 ], [ 5.824975, 5.824975, 2.744029223 ], [ 2.744029223, 5.824975, 5.824975 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
214379322831800171226194436303990994513441203977975198967660625697264564063767221126129363480664956743265031779022683661957400940694730661681177513122434
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
0.223995
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:54:58
12571835240147120345500567044320414760188829302711185537656131951396891213642957204486861900361421109273780201703626562580678880884069720850061095400893481
PO_1257183524014712034550056
null
null
null
[ "TrainingSet_1444" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8657063258575123174965241151640751449044170418627922291871618228088202000718702412002448264256153001371729894224372396083889416907120619036792900055604273
CO_8657063258575123174965241
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2P6SbSi
Al2P6SbSi
A6B2CD
[ 51, 14, 13, 13, 15, 15, 15, 15, 15, 15 ]
[ "Al", "P", "Sb", "Si" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.787715, 4.787715 ], [ 4.787715, 0, 4.787715 ], [ 4.787715, 4.787715, 0 ] ]
[ [ 4.787715, 4.787715, 4.787715 ], [ 0, 0, 0 ], [ 2.3938575, 2.3938575, 2.3938575 ], [ 7.181572500000001, 7.181572500000001, 7.181572500000001 ], [ 7.329704402100001, 4.787715, 4.787715 ], [ 4.787715, 2.2457255979, 4.787715 ], [ 4.787715, 7.329704402100001, 4.787715 ], [ 4.787715, 4.787715, 7.329704402100001 ], [ 4.787715, 4.787715, 2.2457255979 ], [ 2.2457255979, 4.787715, 4.787715 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
627205728688823843752694459284863208485247274984259052921984216026438457888525228238655072920257018403927958331634142276778235343683796476458568295338705
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.290136
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:02:57
10382745735560535263153968009682926710825880538933908321946925035731265886192090185361953896500648983295994919828081187552490290893776286077902461100044794
PO_1038274573556053526315396
null
null
null
[ "ElpasoliteIIItoVI_8193" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8660028594092789779812727665599918287590227270856396955009990533877217758360961304445976892236495158019483141134629709096953214954188703984421310821624062
CO_8660028594092789779812727
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2CaOSb6
Al2CaOSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 20, 13, 13, 8 ]
[ "Al", "Ca", "O", "Sb" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 5.262975, 5.262975 ], [ 5.262975, 0, 5.262975 ], [ 5.262975, 5.262975, 0 ] ]
[ [ 7.5832101585, 5.262975, 5.262975 ], [ 5.262975, 2.9427398415, 5.262975 ], [ 5.262975, 7.5832101585, 5.262975 ], [ 5.262975, 5.262975, 7.5832101585 ], [ 5.262975, 5.262975, 2.9427398415 ], [ 2.9427398415, 5.262975, 5.262975 ], [ 0, 0, 0 ], [ 2.6314875, 2.6314875, 2.6314875 ], [ 7.8944624999999995, 7.8944624999999995, 7.8944624999999995 ], [ 5.262975, 5.262975, 5.262975 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6398093202909171386944265150882720422955051633819917132643604225503305432192620348100229692303711538842941544227234265789425068743159811245343645448384671
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.617471
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:50:13
7096784366074568760342412421751630138317801820808039125604501037969156203124328488914979136700684811330585034365668779313787736851284952719144043139761691
PO_7096784366074568760342412
null
null
null
[ "TrainingSet_1870" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8662546032990491023101512352099985762288201586069945644370922500071755407446570323629626979786803977995180639997504911231353774279112421468152645648729512
CO_8662546032990491023101512
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
H2BeLi6Tl
BeH2Li6Tl
A6B2CD
[ 4, 81, 1, 1, 3, 3, 3, 3, 3, 3 ]
[ "Be", "H", "Li", "Tl" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 5.064475, 5.064475 ], [ 5.064475, 0, 5.064475 ], [ 5.064475, 5.064475, 0 ] ]
[ [ 5.064475, 5.064475, 5.064475 ], [ 0, 0, 0 ], [ 2.5322375, 2.5322375, 2.5322375 ], [ 7.5967125, 7.5967125, 7.5967125 ], [ 7.440929249, 5.064475, 5.064475 ], [ 5.064475, 2.688020751, 5.064475 ], [ 5.064475, 7.440929249, 5.064475 ], [ 5.064475, 5.064475, 7.440929249 ], [ 5.064475, 5.064475, 2.688020751 ], [ 2.688020751, 5.064475, 5.064475 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13345703819455909609346218613418400807606613761834239006136293242361991030911569466880200261430059296903075756027325570716285749865270154674294912553587229
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.589132
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:28:06
12181481057070773823819971057843131204732971523407355449287570430408785710409946539972586709468783974307267803533364202623618328616548515298890205653228431
PO_1218148105707077382381997
null
null
null
[ "TrainingSet_5716" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8667021593610940109796519823962451812415886533046069180202948071089737696019215902160261636331745775994053174443558389285048873355779180679715376823060237
CO_8667021593610940109796519
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ClGe2KSi6
ClGe2KSi6
A6B2CD
[ 32, 32, 14, 14, 14, 14, 14, 14, 19, 17 ]
[ "Cl", "Ge", "K", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.036615, 5.036615 ], [ 5.036615, 0, 5.036615 ], [ 5.036615, 5.036615, 0 ] ]
[ [ 2.5183075, 2.5183075, 2.5183075 ], [ 7.5549225, 7.5549225, 7.5549225 ], [ 7.778447473700001, 5.036615, 5.036615 ], [ 5.036615, 2.2947825263, 5.036615 ], [ 5.036615, 7.778447473700001, 5.036615 ], [ 5.036615, 5.036615, 7.778447473700001 ], [ 5.036615, 5.036615, 2.2947825263 ], [ 2.2947825263, 5.036615, 5.036615 ], [ 5.036615, 5.036615, 5.036615 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9003607337495253602444700498859883553697729923548136208746115899961617085640390845098918957687755652962040612093981463507705892280550157500865433038493937
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
16.387732
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:27
3512304685366019828434002916557831884890611269229995803304347359842062190271148899472466757263036826987837931665855828001764554830165492250494204982319385
PO_3512304685366019828434002
null
null
null
[ "TrainingSet_281" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8678085204885879806836754279668410483183165390536803813478381045208566587064407823813039991506581209167501789911653061926523268241797635882606554490949483
CO_8678085204885879806836754
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlN2SSb6
AlN2SSb6
A6B2CD
[ 51, 51, 51, 51, 51, 51, 16, 13, 7, 7 ]
[ "Al", "N", "S", "Sb" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.27609, 5.27609 ], [ 5.27609, 0, 5.27609 ], [ 5.27609, 5.27609, 0 ] ]
[ [ 7.904954603399999, 5.27609, 5.27609 ], [ 5.27609, 2.6472253965999997, 5.27609 ], [ 5.27609, 7.904954603399999, 5.27609 ], [ 5.27609, 5.27609, 7.904954603399999 ], [ 5.27609, 5.27609, 2.6472253965999997 ], [ 2.6472253965999997, 5.27609, 5.27609 ], [ 0, 0, 0 ], [ 5.27609, 5.27609, 5.27609 ], [ 2.638045, 2.638045, 2.638045 ], [ 7.914135, 7.914135, 7.914135 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3227647756049949701120207868545412381003246708012219539403962402374597409317341373125797931204040253553268064654297161175475260764766495588697564936882290
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
15.991399
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:47:41
6812768721043607953627021508228881697270147497383919855725575207646272623315509271504254951954315539758328181295455985155188471711535919251077948682741784
PO_6812768721043607953627021
null
null
null
[ "ElpasoliteIIItoVI_10395" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8679729219969506248367003472063794452441457921664568217290771364960482517750905496497760747414719085922948473305421013444421530903461742052859758480263520
CO_8679729219969506248367003
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CP6S2Sb
CP6S2Sb
A6B2CD
[ 51, 16, 16, 6, 15, 15, 15, 15, 15, 15 ]
[ "C", "P", "S", "Sb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.58732, 4.58732 ], [ 4.58732, 0, 4.58732 ], [ 4.58732, 4.58732, 0 ] ]
[ [ 4.58732, 4.58732, 4.58732 ], [ 2.29366, 2.29366, 2.29366 ], [ 6.88098, 6.88098, 6.88098 ], [ 0, 0, 0 ], [ 7.2628285168, 4.58732, 4.58732 ], [ 4.58732, 1.9118114832000002, 4.58732 ], [ 4.58732, 7.2628285168, 4.58732 ], [ 4.58732, 4.58732, 7.2628285168 ], [ 4.58732, 4.58732, 1.9118114832000002 ], [ 1.9118114832000002, 4.58732, 4.58732 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8149639951712199664449826112871815038755754037530842013842641820251888461615999554460053047206746794529664566312179494992015372515206354965358287739530667
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
13.347116
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:55:18
475563069658738320185142961153902765047466968761314583863511650722508446747892082680343597838171186970553863544437654276271381412497247080939651126390945
PO_4755630696587383201851429
null
null
null
[ "ElpasoliteIIItoVI_5540" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8681443492586782986719156983301841482320428360404050274280648971195286756884650966693098012246072818631170964212357752075957704584743532325354823642602253
CO_8681443492586782986719156
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ar2F6SnSr
Ar2F6SnSr
A6B2CD
[ 38, 18, 18, 50, 9, 9, 9, 9, 9, 9 ]
[ "Ar", "F", "Sn", "Sr" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.5114, 4.5114 ], [ 4.5114, 0, 4.5114 ], [ 4.5114, 4.5114, 0 ] ]
[ [ 4.5114, 4.5114, 4.5114 ], [ 2.2557, 2.2557, 2.2557 ], [ 6.7671, 6.7671, 6.7671 ], [ 0, 0, 0 ], [ 7.008730584, 4.5114, 4.5114 ], [ 4.5114, 2.014069416, 4.5114 ], [ 4.5114, 7.008730584, 4.5114 ], [ 4.5114, 4.5114, 7.008730584 ], [ 4.5114, 4.5114, 2.014069416 ], [ 2.014069416, 4.5114, 4.5114 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
541019569960027910066914826674024517570236856149483982061904198039817988445535512279432749470124625464418559454611702287932038861670906425586257489608723
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-23.986183
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:01:59
11738236181372388783206295563402913311950069955641190058582146296164085546069155853453647960098473163466371766189217313668614929739547334087182172840750737
PO_1173823618137238878320629
null
null
null
[ "TrainingSet_3227" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8681563066674554483502758167214604000718209288878807745561996858087994962819471816519814427812099947320344569260109564752272013256574603500986086520349196
CO_8681563066674554483502758
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BCs2RbSb6
BCs2RbSb6
A6B2CD
[ 55, 55, 51, 51, 51, 51, 51, 51, 5, 37 ]
[ "B", "Cs", "Rb", "Sb" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.922005, 5.922005 ], [ 5.922005, 0, 5.922005 ], [ 5.922005, 5.922005, 0 ] ]
[ [ 2.9610025, 2.9610025, 2.9610025 ], [ 8.883007500000001, 8.883007500000001, 8.883007500000001 ], [ 8.259420373500001, 5.922005, 5.922005 ], [ 5.922005, 3.5845896265, 5.922005 ], [ 5.922005, 8.259420373500001, 5.922005 ], [ 5.922005, 5.922005, 8.259420373500001 ], [ 5.922005, 5.922005, 3.5845896265 ], [ 3.5845896265, 5.922005, 5.922005 ], [ 5.922005, 5.922005, 5.922005 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8560059539009285748227819195258773225751438247563636715882801843320478753790938211700176548098318215030908594908236070575650489158827444650849845763843986
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.96669
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:20:45
5501153373632111645595571902809042834832824748584117776950591939463210108117457958613600822273018826917335504749343228413468713624602486738925024138493669
PO_5501153373632111645595571
null
null
null
[ "TrainingSet_7552" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8682806925682252156253730299639670541292109115750414399937401035098623728341836924608605957694411932915200304408057531744909005091260448544676400097046403
CO_8682806925682252156253730
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
RbSn2Sr6Xe
RbSn2Sr6Xe
A6B2CD
[ 38, 38, 38, 38, 38, 38, 50, 50, 37, 54 ]
[ "Rb", "Sn", "Sr", "Xe" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 6.30689, 6.30689 ], [ 6.30689, 0, 6.30689 ], [ 6.30689, 6.30689, 0 ] ]
[ [ 9.4125287738, 6.30689, 6.30689 ], [ 6.30689, 3.2012512262, 6.30689 ], [ 6.30689, 9.4125287738, 6.30689 ], [ 6.30689, 6.30689, 9.4125287738 ], [ 6.30689, 6.30689, 3.2012512262 ], [ 3.2012512262, 6.30689, 6.30689 ], [ 3.153445, 3.153445, 3.153445 ], [ 9.460335, 9.460335, 9.460335 ], [ 0, 0, 0 ], [ 6.30689, 6.30689, 6.30689 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2383449431661959540952983264680981553102224512670195480019076711010656598468866590270847971680641604184252501449048015803690417854411021626653037394325166
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.249601
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:28:49
6237121128661853678500668253684930753456076864059537664294850556100475658674860335752290463831826048096323507896892204537788950493812861549538122702599170
PO_6237121128661853678500668
null
null
null
[ "TrainingSet_6488" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8690619664668141131761581711141291793121024160739619214307403884977420865268723314886734822586488432806870513813631658470224993564104349580140545074255097
CO_8690619664668141131761581
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlMg6Si2Xe
AlMg6Si2Xe
A6B2CD
[ 12, 12, 12, 12, 12, 12, 14, 14, 13, 54 ]
[ "Al", "Mg", "Si", "Xe" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 5.39492, 5.39492 ], [ 5.39492, 0, 5.39492 ], [ 5.39492, 5.39492, 0 ] ]
[ [ 7.8990260671999994, 5.39492, 5.39492 ], [ 5.39492, 2.8908139328, 5.39492 ], [ 5.39492, 7.8990260671999994, 5.39492 ], [ 5.39492, 5.39492, 7.8990260671999994 ], [ 5.39492, 5.39492, 2.8908139328 ], [ 2.8908139328, 5.39492, 5.39492 ], [ 2.69746, 2.69746, 2.69746 ], [ 8.09238, 8.09238, 8.09238 ], [ 5.39492, 5.39492, 5.39492 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10155643946865374288292913116556026259194976917051617774741005282206712097519648208513419863665442474682202636408865892874640599071553012577163097074732941
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
12.381712
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:37:11
6123301796023347461200190412696856517925831606726308862637931733717320385726089075226110814934986547718270622535863097051216113268756119271304710408833316
PO_6123301796023347461200190
null
null
null
[ "TrainingSet_9303" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8694795878086097945831277807336654106300639413917840464700184057897847707237862827939816426436435011603915183905785358407739191034006790832368363392621895
CO_8694795878086097945831277
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ge6Kr2PbTe
Ge6Kr2PbTe
A6B2CD
[ 82, 36, 36, 32, 32, 32, 32, 32, 32, 52 ]
[ "Ge", "Kr", "Pb", "Te" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 5.673155, 5.673155 ], [ 5.673155, 0, 5.673155 ], [ 5.673155, 5.673155, 0 ] ]
[ [ 0, 0, 0 ], [ 2.8365775, 2.8365775, 2.8365775 ], [ 8.5097325, 8.5097325, 8.5097325 ], [ 8.423273617800001, 5.673155, 5.673155 ], [ 5.673155000000001, 2.9230363822000003, 5.673155 ], [ 5.673155, 8.423273617800001, 5.673155000000001 ], [ 5.673155000000001, 5.673155000000001, 8.423273617800001 ], [ 5.673155, 5.673155, 2.9230363822000003 ], [ 2.9230363822000003, 5.673155000000001, 5.673155000000001 ], [ 5.673155, 5.673155, 5.673155 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6141837248955598410826239466696311588099575705352618371514876570346999565686788364504012833051671712846829783439349658379854866259691858381528966606955361
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.031814
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:46:49
12592326561689141310108244253220054053011257110964284547403046620627737035143462624820692985664277825656482969212134676591650669109060530963026036725613467
PO_1259232656168914131010824
null
null
null
[ "TrainingSet_2561" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8695634817831266553889331807678312172737533411415563911616352170046606088761805303165333530006909472116406131016354407525990980939826739018024908019269737
CO_8695634817831266553889331
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CsHe6K2Xe
CsHe6K2Xe
A6B2CD
[ 55, 19, 19, 2, 2, 2, 2, 2, 2, 54 ]
[ "Cs", "He", "K", "Xe" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 6.34757, 6.34757 ], [ 6.34757, 0, 6.34757 ], [ 6.34757, 6.34757, 0 ] ]
[ [ 0, 0, 0 ], [ 3.173785, 3.173785, 3.173785 ], [ 9.521355, 9.521355, 9.521355 ], [ 9.591939978400001, 6.34757, 6.34757 ], [ 6.34757, 3.1032000215999997, 6.34757 ], [ 6.34757, 9.591939978400001, 6.34757 ], [ 6.34757, 6.34757, 9.591939978400001 ], [ 6.34757, 6.34757, 3.1032000215999997 ], [ 3.1032000215999997, 6.34757, 6.34757 ], [ 6.34757, 6.34757, 6.34757 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7309820480199006842510994324312295854003100757958220774376652630018993087636795003760610515120664954975644557805572315813356226393389145457304971289986255
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.722198
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:44:58
5973547490805995282178042948826828698061870112096364292698400048958837095191593215097938060628038653550032948503314899471163786894308685613264432223767756
PO_5973547490805995282178042
null
null
null
[ "TrainingSet_6716" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8711783276235386510370151631986971151541385245038448178962223719485471064822137390925151300895498783650413841565167087423226942515185626696726702777630193
CO_8711783276235386510370151
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AsN2OSi6
AsN2OSi6
A6B2CD
[ 33, 14, 14, 14, 14, 14, 14, 8, 7, 7 ]
[ "As", "N", "O", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.46793, 4.46793 ], [ 4.46793, 0, 4.46793 ], [ 4.46793, 4.46793, 0 ] ]
[ [ 4.46793, 4.46793, 4.46793 ], [ 6.903398642999999, 4.46793, 4.46793 ], [ 4.46793, 2.0324613570000003, 4.46793 ], [ 4.46793, 6.903398642999999, 4.46793 ], [ 4.46793, 4.46793, 6.903398642999999 ], [ 4.46793, 4.46793, 2.0324613570000003 ], [ 2.0324613570000003, 4.46793, 4.46793 ], [ 0, 0, 0 ], [ 2.233965, 2.233965, 2.233965 ], [ 6.701895, 6.701895, 6.701895 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11917757039691400524267374256553695806756439926288903254052388735173762444211331222003959154674851573755923595074777214376306521980696051676130930663628427
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
16.44321
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:33:24
3074998692251618629952539550315141776466910203128124822710866241325011015475478108016099509312906534818467353036349248651062907049995536084310164448914751
PO_3074998692251618629952539
null
null
null
[ "ElpasoliteIIItoVI_10074" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8716606026844249559088547221419932984834635763792296121324997040432761451024925431117035961486071382101078785030415024698053043875633129507327606222307662
CO_8716606026844249559088547
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BeClSb2Se6
BeClSb2Se6
A6B2CD
[ 51, 51, 4, 34, 34, 34, 34, 34, 34, 17 ]
[ "Be", "Cl", "Sb", "Se" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
10
[ [ 0, 4.85631, 4.85631 ], [ 4.85631, 0, 4.85631 ], [ 4.85631, 4.85631, 0 ] ]
[ [ 2.428155, 2.428155, 2.428155 ], [ 7.284464999999999, 7.284464999999999, 7.284464999999999 ], [ 0, 0, 0 ], [ 7.493189203799999, 4.85631, 4.85631 ], [ 4.85631, 2.2194307961999997, 4.85631 ], [ 4.85631, 7.493189203799999, 4.85631 ], [ 4.85631, 4.85631, 7.493189203799999 ], [ 4.85631, 4.85631, 2.2194307961999997 ], [ 2.2194307961999997, 4.85631, 4.85631 ], [ 4.85631, 4.85631, 4.85631 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12272969900892508591913410700742771047649899477561225845866871785045447488899632941556073919264745923266681044812278466093110510245353455504261045400171320
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.551779
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:26:58
11076417452188738864170598325176942268366314508121733381556654923026113071101465538441405571319486295438838113287907799493625299129676786079340553051990050
PO_1107641745218873886417059
null
null
null
[ "TrainingSet_9771" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8724243598446294338832623431905633500413948277277205194442358337611431076136957062771343409612833822833616225883312586794322096112028294770545460751117854
CO_8724243598446294338832623
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaGe6Sb2Si
GaGe6Sb2Si
A6B2CD
[ 51, 51, 32, 32, 32, 32, 32, 32, 14, 31 ]
[ "Ga", "Ge", "Sb", "Si" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.90419, 4.90419 ], [ 4.90419, 0, 4.90419 ], [ 4.90419, 4.90419, 0 ] ]
[ [ 2.452095, 2.452095, 2.452095 ], [ 7.356285, 7.356285, 7.356285 ], [ 7.3155802229999995, 4.90419, 4.90419 ], [ 4.90419, 2.4927997769999997, 4.90419 ], [ 4.90419, 7.3155802229999995, 4.90419 ], [ 4.90419, 4.90419, 7.3155802229999995 ], [ 4.90419, 4.90419, 2.4927997769999997 ], [ 2.4927997769999997, 4.90419, 4.90419 ], [ 4.90419, 4.90419, 4.90419 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
868991332419152328573034348931784058527048834416925151005546242472808998128988824611009307843270713591681533031184169141423520154291073416332722862444835
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.163069
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:26
10774395512786982293363425768844859222685308448333890750766638593249379922800939881356680059159687967525052414438614459478436311216923877000359270831798897
PO_1077439551278698229336342
null
null
null
[ "ElpasoliteIIItoVI_11328" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8724316922383250563595417849122281921550861181051028795007925776750462445006561675768372680125879636847561168860232825421581958937642937751310530178232432
CO_8724316922383250563595417
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CsN6Rb2S
CsN6Rb2S
A6B2CD
[ 55, 16, 37, 37, 7, 7, 7, 7, 7, 7 ]
[ "Cs", "N", "Rb", "S" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.75165, 4.75165 ], [ 4.75165, 0, 4.75165 ], [ 4.75165, 4.75165, 0 ] ]
[ [ 0, 0, 0 ], [ 4.75165, 4.75165, 4.75165 ], [ 2.375825, 2.375825, 2.375825 ], [ 7.127475, 7.127475, 7.127475 ], [ 6.4099758499999995, 4.75165, 4.75165 ], [ 4.75165, 3.09332415, 4.75165 ], [ 4.75165, 6.4099758499999995, 4.75165 ], [ 4.75165, 4.75165, 6.4099758499999995 ], [ 4.75165, 4.75165, 3.09332415 ], [ 3.09332415, 4.75165, 4.75165 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8221275903689071567215259837710552304103787589139135000978038771945433881651485853580094210231328207598025886047259958900708056181449335544261668969706349
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
12.915852
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:13:56
8587267273183789563076818534980718498339564288834024983638171965076783339804720318582995711691848051267098003010163032437174921010160936343107152419441465
PO_8587267273183789563076818
null
null
null
[ "TrainingSet_3010" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8732289050211120873704316507286094694717965333485787561561274096813347423424598396725822557064873235429777173121004844599908466406482755824909676672518747
CO_8732289050211120873704316
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeN2PSn6
GeN2PSn6
A6B2CD
[ 15, 32, 50, 50, 50, 50, 50, 50, 7, 7 ]
[ "Ge", "N", "P", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.37435, 5.37435 ], [ 5.37435, 0, 5.37435 ], [ 5.37435, 5.37435, 0 ] ]
[ [ 0, 0, 0 ], [ 5.37435, 5.37435, 5.37435 ], [ 8.143322607, 5.37435, 5.37435 ], [ 5.37435, 2.605377393, 5.37435 ], [ 5.37435, 8.143322607, 5.37435 ], [ 5.37435, 5.37435, 8.143322607 ], [ 5.37435, 5.37435, 2.605377393 ], [ 2.605377393, 5.37435, 5.37435 ], [ 2.687175, 2.687175, 2.687175 ], [ 8.061525, 8.061525, 8.061525 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1312872981984913002493447476577011665348166641446536567516864095025361076772632736001766288342852091263476315993714516766447424359056063711800870827296589
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
14.321519
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:02:40
5091017284115911095375878124051596291422008300696808065269494410536762791312878465099941612609073808781191827912455336488422288302403675199697731118816096
PO_5091017284115911095375878
null
null
null
[ "ElpasoliteIIItoVI_8457" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8733701053637375608361864256876923547006289966622280566218200342716371376399750064940965258907382345685637592414769159108632143734461302689349608133903128
CO_8733701053637375608361864
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga2GeNO6
Ga2GeNO6
A6B2CD
[ 32, 8, 8, 8, 8, 8, 8, 31, 31, 7 ]
[ "Ga", "Ge", "N", "O" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 3.66727, 3.66727 ], [ 3.66727, 0, 3.66727 ], [ 3.66727, 3.66727, 0 ] ]
[ [ 0, 0, 0 ], [ 5.4689264055999995, 3.6672699999999994, 3.6672699999999994 ], [ 3.66727, 1.8656135943999996, 3.6672699999999994 ], [ 3.6672699999999994, 5.4689264055999995, 3.66727 ], [ 3.66727, 3.66727, 5.4689264055999995 ], [ 3.6672699999999994, 3.6672699999999994, 1.8656135943999996 ], [ 1.8656135943999996, 3.66727, 3.66727 ], [ 1.833635, 1.833635, 1.833635 ], [ 5.5009049999999995, 5.5009049999999995, 5.5009049999999995 ], [ 3.66727, 3.66727, 3.66727 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11240871273441144523154030674021889823298723559681723300773228715606992661857969343283310696422575566425912181994340560488547495889091074172837416845055125
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
0.711594
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:27:35
945404625140435474304211713944702336624199627002720337861718731977515795951272023551983435007482751640249519818904596890443629826117028165718129523956618
PO_9454046251404354743042117
null
null
null
[ "ElpasoliteIIItoVI_6097" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8739657503777324000211176284207897472004270950858949707622998956188366857968132803091294152853742093617781944916237271687941072056671789427319456245272390
CO_8739657503777324000211176
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6O2SSn
Al6O2SSn
A6B2CD
[ 16, 50, 8, 8, 13, 13, 13, 13, 13, 13 ]
[ "Al", "O", "S", "Sn" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 4.96816, 4.96816 ], [ 4.96816, 0, 4.96816 ], [ 4.96816, 4.96816, 0 ] ]
[ [ 0, 0, 0 ], [ 4.96816, 4.96816, 4.96816 ], [ 2.48408, 2.48408, 2.48408 ], [ 7.45224, 7.45224, 7.45224 ], [ 7.5820083392, 4.96816, 4.96816 ], [ 4.96816, 2.3543116608, 4.96816 ], [ 4.96816, 7.5820083392, 4.96816 ], [ 4.96816, 4.96816, 7.5820083392 ], [ 4.96816, 4.96816, 2.3543116608 ], [ 2.3543116608, 4.96816, 4.96816 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9540666581767666322626779995279482939967747032628864064449432100904357883990416072915524204437749964667329558461291039191703190598294810205442305291149595
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.604235
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:25:15
567820556811622428991050936558367151361141018381052273773035339665925207697717441824380772536494705278023580845379804439202809315661630857844597131784440
PO_5678205568116224289910509
null
null
null
[ "ElpasoliteIIItoVI_6864" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8741170456820758174765737280569739122644624504653708964396486687220386501486803573924370853166283536919960537992332647326934038190455470340317910228665216
CO_8741170456820758174765737
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2AlSSi6
AlC2SSi6
A6B2CD
[ 6, 6, 16, 14, 14, 14, 14, 14, 14, 13 ]
[ "Al", "C", "S", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.56631, 4.56631 ], [ 4.56631, 0, 4.56631 ], [ 4.56631, 4.56631, 0 ] ]
[ [ 2.283155, 2.283155, 2.283155 ], [ 6.8494649999999995, 6.8494649999999995, 6.8494649999999995 ], [ 4.56631, 4.56631, 4.56631 ], [ 6.7859019648, 4.56631, 4.56631 ], [ 4.56631, 2.3467180352, 4.56631 ], [ 4.56631, 6.7859019648, 4.56631 ], [ 4.56631, 4.56631, 6.7859019648 ], [ 4.56631, 4.56631, 2.3467180352 ], [ 2.3467180352, 4.56631, 4.56631 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2992967616375971341996742666447537628919832207274869448196964686421768162828012824648443723368944928956776575312076669712398451495572869024376223167692281
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
21.211061
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:02:28
8640818614433456167382058606197987537485834914341724760013476235733823338586897384344005763883731034918974870370826806252046512293162656045385083686068063
PO_8640818614433456167382058
null
null
null
[ "ElpasoliteIIItoVI_5262" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8743724051087302266346287593119275203550913925531766284798336575030362698963452739311460576358889377445936867222846975173854510213265442421390515629647260
CO_8743724051087302266346287
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2As6GaSn
Al2As6GaSn
A6B2CD
[ 33, 33, 33, 33, 33, 33, 50, 31, 13, 13 ]
[ "Al", "As", "Ga", "Sn" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 5.097495, 5.097495 ], [ 5.097495, 0, 5.097495 ], [ 5.097495, 5.097495, 0 ] ]
[ [ 7.5519388425, 5.097495, 5.097495 ], [ 5.097495, 2.6430511575, 5.097495 ], [ 5.097495, 7.5519388425, 5.097495 ], [ 5.097495, 5.097495, 7.5519388425 ], [ 5.097495, 5.097495, 2.6430511575 ], [ 2.6430511575, 5.097495, 5.097495 ], [ 0, 0, 0 ], [ 5.097495, 5.097495, 5.097495 ], [ 2.5487475, 2.5487475, 2.5487475 ], [ 7.6462425000000005, 7.6462425000000005, 7.6462425000000005 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11576520009929580197374965555691204229584979874817816258612197973581791739179215721377144154917602677310568423548627066742294746245190397721084026054350000
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.144777
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:38:27
11546383936576140753548136811913458905898174576664224689848496022755163775564255819455608743056457843359195397222649163928347590033588876071649649762112333
PO_1154638393657614075354813
null
null
null
[ "ElpasoliteIIItoVI_7221" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8745520933013350307485730499613023078547087460621879797597572050079386332428125723415727409732140648290670147395740196087349786543711584938667025511369891
CO_8745520933013350307485730
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
H6Mg2PbSn
H6Mg2PbSn
A6B2CD
[ 82, 1, 1, 1, 1, 1, 1, 12, 12, 50 ]
[ "H", "Mg", "Pb", "Sn" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 4.30732, 4.30732 ], [ 4.30732, 0, 4.30732 ], [ 4.30732, 4.30732, 0 ] ]
[ [ 0, 0, 0 ], [ 6.2131368072, 4.30732, 4.30732 ], [ 4.30732, 2.4015031928, 4.30732 ], [ 4.30732, 6.2131368072, 4.30732 ], [ 4.30732, 4.30732, 6.2131368072 ], [ 4.30732, 4.30732, 2.4015031928 ], [ 2.4015031928, 4.30732, 4.30732 ], [ 2.15366, 2.15366, 2.15366 ], [ 6.460979999999999, 6.460979999999999, 6.460979999999999 ], [ 4.30732, 4.30732, 4.30732 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11897038239480920119040576816805491648294137374456566694906572398789277974928511237745286011011939248564621378459184552539952501585902563059762430345376303
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.037972
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:39:41
4022138897142105173794025208216377252420202431134957032798852996212212329935955913442502769076233552352842365541926932582772861042786307618056820263025291
PO_4022138897142105173794025
null
null
null
[ "TrainingSet_616" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8751330074039702750053641712638035284965431246404152678246423706391444731005777248039796383723787154921644199563245315411680214833206634225177533463006561
CO_8751330074039702750053641
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GeN2SSi6
GeN2SSi6
A6B2CD
[ 32, 14, 14, 14, 14, 14, 14, 16, 7, 7 ]
[ "Ge", "N", "S", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.586975, 4.586975 ], [ 4.586975, 0, 4.586975 ], [ 4.586975, 4.586975, 0 ] ]
[ [ 0, 0, 0 ], [ 6.797896949999999, 4.586975, 4.586975 ], [ 4.586975, 2.37605305, 4.586975 ], [ 4.586975, 6.797896949999999, 4.586975 ], [ 4.586975, 4.586975, 6.797896949999999 ], [ 4.586975, 4.586975, 2.37605305 ], [ 2.37605305, 4.586975, 4.586975 ], [ 4.586975, 4.586975, 4.586975 ], [ 2.2934875, 2.2934875, 2.2934875 ], [ 6.8804625, 6.8804625, 6.8804625 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9525446351814830172949455120669113258926593549292433860912753089628234333224542658507395851987839253851922061552470453187311227254999516756244073249958945
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
19.724355
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:18:17
3770485511712032152129171057350769906568275919170029985492868517554682172473513191527179997921359969225896245565659426783403374519404111269634293113101526
PO_3770485511712032152129171
null
null
null
[ "ElpasoliteIIItoVI_1823" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8753894414197398033670396904006266358220117050694763617736219287022307265678218223095310487665806192527535603738726768793886668461622709060159823021222236
CO_8753894414197398033670396
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CAl2O6Sn
Al2CO6Sn
A6B2CD
[ 6, 50, 8, 8, 8, 8, 8, 8, 13, 13 ]
[ "Al", "C", "O", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.692935, 3.692935 ], [ 3.692935, 0, 3.692935 ], [ 3.692935, 3.692935, 0 ] ]
[ [ 3.692935, 3.692935, 3.692935 ], [ 0, 0, 0 ], [ 5.3588918372, 3.692935, 3.692935 ], [ 3.692935, 2.0269781628, 3.692935 ], [ 3.692935, 5.3588918372, 3.692935 ], [ 3.692935, 3.692935, 5.3588918372 ], [ 3.692935, 3.692935, 2.0269781628 ], [ 2.0269781628, 3.692935, 3.692935 ], [ 1.8464675, 1.8464675, 1.8464675 ], [ 5.5394025, 5.5394025, 5.5394025 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13257006949666838889937029678190675530849882221392293668361209241574125075676914649355206375339742573000545366727457014451338929130433334006986943403191701
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-2.641947
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:14:10
10454549663444108562907530819331869520482116403778562182080978121866324403587175246765683345614486769377534068266639802157102725776959137250366144382875627
PO_1045454966344410856290753
null
null
null
[ "ElpasoliteIIItoVI_6999" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8755841559595656106949801545509319577872734963516847894614433279153946759794321326702247946980183716118797447883914059830782603419153070319242239671856088
CO_8755841559595656106949801
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga6PSSi2
Ga6PSSi2
A6B2CD
[ 15, 16, 14, 14, 31, 31, 31, 31, 31, 31 ]
[ "Ga", "P", "S", "Si" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.76877, 4.76877 ], [ 4.76877, 0, 4.76877 ], [ 4.76877, 4.76877, 0 ] ]
[ [ 4.76877, 4.76877, 4.76877 ], [ 0, 0, 0 ], [ 2.384385, 2.384385, 2.384385 ], [ 7.153155, 7.153155, 7.153155 ], [ 7.1519151198, 4.76877, 4.76877 ], [ 4.76877, 2.384385, 4.76877 ], [ 4.76877, 7.1519151198, 4.76877 ], [ 4.76877, 4.76877, 7.1519151198 ], [ 4.76877, 4.76877, 2.384385 ], [ 2.384385, 4.76877, 4.76877 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9260999420770052455839247120109015777776095231536563451966105968411466514146502520530163590188516496107743891260994564278558149968636028241306972618824306
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.16767
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:23:35
8687727055054338628810857963481959985562503945914532086424075836025365489808740820752112856938028199578117276524950885327032265160982887722321671483141501
PO_8687727055054338628810857
null
null
null
[ "ElpasoliteIIItoVI_3100" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8756437755779579084016365562506029535052522939660442346106487704960947292782283958114429656844404399106865255120076898396784944263450253288552982168973062
CO_8756437755779579084016365
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BiF6NaXe2
BiF6NaXe2
A6B2CD
[ 11, 9, 9, 9, 9, 9, 9, 83, 54, 54 ]
[ "Bi", "F", "Na", "Xe" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 4.891715, 4.891715 ], [ 4.891715, 0, 4.891715 ], [ 4.891715, 4.891715, 0 ] ]
[ [ 0, 0, 0 ], [ 6.941637087899999, 4.891715, 4.891715 ], [ 4.891715, 2.8417929121, 4.891715 ], [ 4.891715, 6.941637087899999, 4.891715 ], [ 4.891715, 4.891715, 6.941637087899999 ], [ 4.891715, 4.891715, 2.8417929121 ], [ 2.8417929121, 4.891715, 4.891715 ], [ 4.891715, 4.891715, 4.891715 ], [ 2.4458575, 2.4458575, 2.4458575 ], [ 7.337572499999999, 7.337572499999999, 7.337572499999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6693987827517173625560355489694576865352128930438375705387253714178591046667143842857591895222411484176771396377419770882514987446961692656816735846683499
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-16.196403
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:12
2677604486019425042264766866072030547095510693408939133031468913626923453863909485839932424621053389964054741615156925607601387333376893518130053428022384
PO_2677604486019425042264766
null
null
null
[ "TrainingSet_4673" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8757236232827967678605538612125885326385289327856451745674268223122138429709306890334292897406895000064896936563229817250666816671231468154131782256459776
CO_8757236232827967678605538
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Ba6BeBr
Ba6BeBrC2
A6B2CD
[ 4, 6, 6, 56, 56, 56, 56, 56, 56, 35 ]
[ "Ba", "Be", "Br", "C" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 6.224485, 6.224485 ], [ 6.224485, 0, 6.224485 ], [ 6.224485, 6.224485, 0 ] ]
[ [ 6.224485, 6.224485, 6.224485 ], [ 3.1122425, 3.1122425, 3.1122425 ], [ 9.336727499999999, 9.336727499999999, 9.336727499999999 ], [ 9.2230684039, 6.224485, 6.224485 ], [ 6.224485, 3.2259015961, 6.224485 ], [ 6.224485, 9.2230684039, 6.224485 ], [ 6.224485, 6.224485, 9.2230684039 ], [ 6.224485, 6.224485, 3.2259015961 ], [ 3.2259015961, 6.224485, 6.224485 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13344417350688463783301276546633316942673819845792942084021728182903289601031034672405664721818113059813201093073793029765124404014811539142634942869157000
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
10.862144
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:29:40
7160519546357856683775597519970000100572922144432362272525331789207702202470301369803181307048255493546587157220840669157818011514735528835668680657445537
PO_7160519546357856683775597
null
null
null
[ "TrainingSet_8834" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
87607611308917583126768466157444339879818401123675135574474075449935996537355920317995423671804375895206135105073449696330752914027205083820473605780232
CO_8760761130891758312676846
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6Ar2InNe
Ar2C6InNe
A6B2CD
[ 6, 6, 6, 6, 6, 6, 18, 18, 10, 49 ]
[ "Ar", "C", "In", "Ne" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 5.22762, 5.22762 ], [ 5.22762, 0, 5.22762 ], [ 5.22762, 5.22762, 0 ] ]
[ [ 7.444862746799999, 5.22762, 5.22762 ], [ 5.22762, 3.0103772532, 5.22762 ], [ 5.22762, 7.444862746799999, 5.22762 ], [ 5.22762, 5.22762, 7.444862746799999 ], [ 5.22762, 5.22762, 3.0103772532 ], [ 3.0103772532, 5.22762, 5.22762 ], [ 2.61381, 2.61381, 2.61381 ], [ 7.84143, 7.84143, 7.84143 ], [ 0, 0, 0 ], [ 5.22762, 5.22762, 5.22762 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3006287335509956683730008439813902691285724660416885542892147591086815147207101282225125299383976972744557175051375203362413695137765935882446014921450532
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
40.082493
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:26:42
9744832065054089049100708928276258864073696639348921677262828886063423269910027467689263621341996196350017029811283888172021078266308332654902003688591077
PO_9744832065054089049100708
null
null
null
[ "TrainingSet_6417" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
876342844110747816227195610138279381290552320824324578586990910909120094895545618943679028265022067373307524687570833853284665245108976033329598169334335
CO_8763428441107478162271956
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlO6P2Sb
AlO6P2Sb
A6B2CD
[ 51, 13, 8, 8, 8, 8, 8, 8, 15, 15 ]
[ "Al", "O", "P", "Sb" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 3.824145, 3.824145 ], [ 3.824145, 0, 3.824145 ], [ 3.824145, 3.824145, 0 ] ]
[ [ 0, 0, 0 ], [ 3.824145, 3.824145, 3.824145 ], [ 5.6927752128, 3.824145, 3.824145 ], [ 3.824145, 1.9555147872000003, 3.824145 ], [ 3.824145, 5.6927752128, 3.824145 ], [ 3.824145, 3.824145, 5.6927752128 ], [ 3.824145, 3.824145, 1.9555147872000003 ], [ 1.9555147872000003, 3.824145, 3.824145 ], [ 1.9120725, 1.9120725, 1.9120725 ], [ 5.7362175, 5.7362175, 5.7362175 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6333149665498872758939571319315481248587629312334406704906425766040387032333256569009068494181976986159505778939135104925025935708518287654953985618118332
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-7.363516
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:42:11
886542972339930489231929471738713490631836161284415291776873917129906389874061861571577904826445172913923913215862782633036380171508773951169429082962524
PO_8865429723399304892319294
null
null
null
[ "ElpasoliteIIItoVI_10149" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
878071593983356468397204423872621664594784166095268527040510412591376600385156336822233988284870448211257890167452201917750806066660675806942537206346729
CO_8780715939833564683972044
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAsO2S6
AlAsO2S6
A6B2CD
[ 33, 16, 16, 16, 16, 16, 16, 8, 8, 13 ]
[ "Al", "As", "O", "S" ]
[ 0.1, 0.1, 0.2, 0.6 ]
4
10
[ [ 0, 4.67922, 4.67922 ], [ 4.67922, 0, 4.67922 ], [ 4.67922, 4.67922, 0 ] ]
[ [ 4.67922, 4.67922, 4.67922 ], [ 7.0410095028, 4.67922, 4.67922 ], [ 4.67922, 2.3174304971999997, 4.67922 ], [ 4.67922, 7.0410095028, 4.67922 ], [ 4.67922, 4.67922, 7.0410095028 ], [ 4.67922, 4.67922, 2.3174304971999997 ], [ 2.3174304971999997, 4.67922, 4.67922 ], [ 2.33961, 2.33961, 2.33961 ], [ 7.0188299999999995, 7.0188299999999995, 7.0188299999999995 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8491974621030298126535763711816328835883117003407785623634420801848934708843540930501256673718513996215437439131868854140443888410823380600923315056696387
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.919823
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:01:17
8499134663503316307053440079675951282777078730684065823465244724107379117905117664087584018018246829847562555313191400572642225099133890542135822789003483
PO_8499134663503316307053440
null
null
null
[ "ElpasoliteIIItoVI_3870" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8786240897790368286485278760092139116061089317204116958133887430286935584821810542386582265215633289591732892160685759313040297535256518778853282831107178
CO_8786240897790368286485278
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
O2PSSn6
O2PSSn6
A6B2CD
[ 15, 16, 50, 50, 50, 50, 50, 50, 8, 8 ]
[ "O", "P", "S", "Sn" ]
[ 0.2, 0.1, 0.1, 0.6 ]
4
10
[ [ 0, 5.277035, 5.277035 ], [ 5.277035, 0, 5.277035 ], [ 5.277035, 5.277035, 0 ] ]
[ [ 0, 0, 0 ], [ 5.277035, 5.277035, 5.277035 ], [ 7.961884867299999, 5.277035, 5.277035 ], [ 5.277035, 2.5921851326999996, 5.277035 ], [ 5.277035, 7.961884867299999, 5.277035 ], [ 5.277035, 5.277035, 7.961884867299999 ], [ 5.277035, 5.277035, 2.5921851326999996 ], [ 2.5921851326999996, 5.277035, 5.277035 ], [ 2.6385175, 2.6385175, 2.6385175 ], [ 7.9155524999999995, 7.9155524999999995, 7.9155524999999995 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10771428829547653537783110011916363843789119839569212636595574353886270812915982618387036872684648874141924133428590966393992369208180222357419036668046680
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.122103
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:00
4034853805451326518525576376913930222632089462461013479776534538596837311770819994515829213894158664675828346723335590647465356466704486768748513182136817
PO_4034853805451326518525576
null
null
null
[ "ElpasoliteIIItoVI_4455" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8788753405835949544158279171348538311972706098835747174955033632100183686450540972132426264157267080489269476181762650862049474944108517332878350702368657
CO_8788753405835949544158279
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
HBi6CsSn2
Bi6CsHSn2
A6B2CD
[ 55, 1, 83, 83, 83, 83, 83, 83, 50, 50 ]
[ "Bi", "Cs", "H", "Sn" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 5.672965, 5.672965 ], [ 5.672965, 0, 5.672965 ], [ 5.672965, 5.672965, 0 ] ]
[ [ 0, 0, 0 ], [ 5.672965, 5.672965, 5.672965 ], [ 7.9805002434, 5.672965, 5.672965 ], [ 5.672965, 3.3654297565999998, 5.672965 ], [ 5.672965, 7.9805002434, 5.672965 ], [ 5.672965, 5.672965, 7.9805002434 ], [ 5.672965, 5.672965, 3.3654297565999998 ], [ 3.3654297565999998, 5.672965, 5.672965 ], [ 2.8364825, 2.8364825, 2.8364825 ], [ 8.5094475, 8.5094475, 8.5094475 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2527071983643889674242923209865156299926015218659152926953166132347378720245917638567201068051071273129463023103009840313402356639734626068474161494864326
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.109864
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:25:42
5327278866463056553541572384819535314716875760063130529553677871906314191383164375942186744762873966054152136970054601559884194390286687879122850561088735
PO_5327278866463056553541572
null
null
null
[ "TrainingSet_9417" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8789645400062467649036232458514889438218361865389816934964108962808269073753540853970195885694565126150149080524326523563437975368465890433876296235792535
CO_8789645400062467649036232
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ge2NO6P
Ge2NO6P
A6B2CD
[ 15, 32, 32, 8, 8, 8, 8, 8, 8, 7 ]
[ "Ge", "N", "O", "P" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.638805, 3.638805 ], [ 3.638805, 0, 3.638805 ], [ 3.638805, 3.638805, 0 ] ]
[ [ 0, 0, 0 ], [ 1.8194025, 1.8194025, 1.8194025 ], [ 5.4582075, 5.4582075, 5.4582075 ], [ 5.5480132074, 3.638805, 3.638805 ], [ 3.638805, 1.7295967926000002, 3.638805 ], [ 3.638805, 5.5480132074, 3.638805 ], [ 3.638805, 3.638805, 5.5480132074 ], [ 3.638805, 3.638805, 1.7295967926000002 ], [ 1.7295967926000002, 3.638805, 3.638805 ], [ 3.638805, 3.638805, 3.638805 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9007595443568275147627455289497837964926920022827126777608228635912984317699927460542993039222512429223471866660224016375900086001058871915793917635226978
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-1.334371
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:05:47
5069048981485903278791426440149096790737370068485361968505118833413450938750691172385728790517501052275130601394683688989449192158987157514812594409835458
PO_5069048981485903278791426
null
null
null
[ "ElpasoliteIIItoVI_7671" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8792357052986754650931094881860810694541731936112753230321898079527828930877127408644767511720144879038346454859769240417530706450345532327275588454690042
CO_8792357052986754650931094
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As2S6SbSi
As2S6SbSi
A6B2CD
[ 51, 33, 33, 14, 16, 16, 16, 16, 16, 16 ]
[ "As", "S", "Sb", "Si" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.770805, 4.770805 ], [ 4.770805, 0, 4.770805 ], [ 4.770805, 4.770805, 0 ] ]
[ [ 4.770805, 4.770805, 4.770805 ], [ 2.3854025, 2.3854025, 2.3854025 ], [ 7.156207500000001, 7.156207500000001, 7.156207500000001 ], [ 0, 0, 0 ], [ 7.2979004085, 4.770805, 4.770805 ], [ 4.770805, 2.2437095915, 4.770805 ], [ 4.770805, 7.2979004085, 4.770805 ], [ 4.770805, 4.770805, 7.2979004085 ], [ 4.770805, 4.770805, 2.2437095915 ], [ 2.2437095915, 4.770805, 4.770805 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1066333854994037352524749885760288589736343348261677164409166962028887815912631703766986838651131599102241005847576418279147573711126705011582144041981405
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.220418
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:23:58
11044610143633979707105657101520340074736569924456952433719087335439327345582874202990781741135736243097620916379076557380987791143169873032657586461565870
PO_1104461014363397970710565
null
null
null
[ "ElpasoliteIIItoVI_4021" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8793121440559837655946462420473285064651346953821183491505639833096678506977394766785537583382584653158204013210996131479877074620339954337982124492335622
CO_8793121440559837655946462
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al6GeSb2Si
Al6GeSb2Si
A6B2CD
[ 51, 51, 32, 14, 13, 13, 13, 13, 13, 13 ]
[ "Al", "Ge", "Sb", "Si" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 4.871625, 4.871625 ], [ 4.871625, 0, 4.871625 ], [ 4.871625, 4.871625, 0 ] ]
[ [ 2.4358125, 2.4358125, 2.4358125 ], [ 7.3074375, 7.3074375, 7.3074375 ], [ 0, 0, 0 ], [ 4.871625, 4.871625, 4.871625 ], [ 7.28288451, 4.871625, 4.871625 ], [ 4.871625, 2.46036549, 4.871625 ], [ 4.871625, 7.28288451, 4.871625 ], [ 4.871625, 4.871625, 7.28288451 ], [ 4.871625, 4.871625, 2.46036549 ], [ 2.46036549, 4.871625, 4.871625 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4682952521599382307828512453033273758047498629153484515809548465499857420148505678232100232374712598751834326400370655195015510281622622126301685682517146
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.839638
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:25:21
345497928518591422664031928108183391678979887180408884273363720942828827400286620003344162722376101811981403767146201223692643376410159689481492657912452
PO_3454979285185914226640319
null
null
null
[ "ElpasoliteIIItoVI_9753" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8798625312601613516673683565368952382689307250687732673763494081668002544799073283191360286525483189025164342500073900521567526236184568864853154467190728
CO_8798625312601613516673683
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Be6KSb2Sn
Be6KSb2Sn
A6B2CD
[ 51, 51, 19, 50, 4, 4, 4, 4, 4, 4 ]
[ "Be", "K", "Sb", "Sn" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 4.826605, 4.826605 ], [ 4.826605, 0, 4.826605 ], [ 4.826605, 4.826605, 0 ] ]
[ [ 2.4133025, 2.4133025, 2.4133025 ], [ 7.239907499999999, 7.239907499999999, 7.239907499999999 ], [ 0, 0, 0 ], [ 4.826605, 4.826605, 4.826605 ], [ 7.1142227058, 4.826605, 4.826605 ], [ 4.826605, 2.5389872941999996, 4.826605 ], [ 4.826605, 7.1142227058, 4.826605 ], [ 4.826605, 4.826605, 7.1142227058 ], [ 4.826605, 4.826605, 2.5389872941999996 ], [ 2.5389872941999996, 4.826605, 4.826605 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4017590925753341658368868387989840065166566060708591723501231339168065485131730001296501149249859420278182155110611399305403934505048713171803061331714073
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
16.755812
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:37:50
269843254832443676631708379013973251511918870114222062524841746967509896830709929284265452052493724208092262640356552219251564066676823919061338107622555
PO_2698432548324436766317083
null
null
null
[ "TrainingSet_2560" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8800044066853230790286645342237004694178988834746019569303424693531094542385335281887206049616257691423853269184254974819271156518597390435345364927675312
CO_8800044066853230790286645
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
F2GeSb6Sn
F2GeSb6Sn
A6B2CD
[ 51, 51, 51, 51, 51, 51, 32, 50, 9, 9 ]
[ "F", "Ge", "Sb", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 5.4664, 5.4664 ], [ 5.4664, 0, 5.4664 ], [ 5.4664, 5.4664, 0 ] ]
[ [ 8.307506736, 5.4664, 5.4664 ], [ 5.4664, 2.625293264, 5.4664 ], [ 5.4664, 8.307506736, 5.4664 ], [ 5.4664, 5.4664, 8.307506736 ], [ 5.4664, 5.4664, 2.625293264 ], [ 2.625293264, 5.4664, 5.4664 ], [ 0, 0, 0 ], [ 5.4664, 5.4664, 5.4664 ], [ 2.7332, 2.7332, 2.7332 ], [ 8.1996, 8.1996, 8.1996 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6707830734824188341532258418922115386382415896191154383139810030029073169101283158845619263981817252131618784731761495202572342236235794463764632842957788
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.979751
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:34:23
9670161737360256403185767191744918401057659715817824080391947457061213757136281346432808289388320016603299128285716595879166680047079092101538067347975073
PO_9670161737360256403185767
null
null
null
[ "TrainingSet_7818" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8801688300905065684190298404554997728265003931026650091426657882153964380373396926617603128920012374926998311570029135466806678419338458108498596523549865
CO_8801688300905065684190298
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
B2Bi6KP
B2Bi6KP
A6B2CD
[ 15, 19, 5, 5, 83, 83, 83, 83, 83, 83 ]
[ "B", "Bi", "K", "P" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 5.67593, 5.67593 ], [ 5.67593, 0, 5.67593 ], [ 5.67593, 5.67593, 0 ] ]
[ [ 5.67593, 5.67593, 5.67593 ], [ 0, 0, 0 ], [ 2.837965, 2.837965, 2.837965 ], [ 8.513895, 8.513895, 8.513895 ], [ 8.3062694806, 5.67593, 5.67593 ], [ 5.675929999999999, 3.0455905193999997, 5.67593 ], [ 5.67593, 8.3062694806, 5.675929999999999 ], [ 5.675929999999999, 5.675929999999999, 8.3062694806 ], [ 5.67593, 5.67593, 3.0455905193999997 ], [ 3.0455905193999997, 5.675929999999999, 5.675929999999999 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7800801388777509880164534679932414717708692337751931011795249661385813708504617303005802590323290100293785686802265574205253436765687821489162192645616951
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
16.42972
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:48:38
3782422163270076730185539470276472137263638978583751971822765203950011249993123868190479595436011619322193518389923922108499102814185162905173143152519517
PO_3782422163270076730185539
null
null
null
[ "TrainingSet_3467" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8803239419706758303023150299709265352257899324312317056166482194184591145768603203498638027756553235888573310203228991726832324594229483767335091515811323
CO_8803239419706758303023150
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
BrCl6Ge2Xe
BrCl6Ge2Xe
A6B2CD
[ 32, 32, 17, 17, 17, 17, 17, 17, 35, 54 ]
[ "Br", "Cl", "Ge", "Xe" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 5.60307, 5.60307 ], [ 5.60307, 0, 5.60307 ], [ 5.60307, 5.60307, 0 ] ]
[ [ 2.801535, 2.801535, 2.801535 ], [ 8.404605, 8.404605, 8.404605 ], [ 8.640494247, 5.60307, 5.60307 ], [ 5.60307, 2.5656457529999996, 5.60307 ], [ 5.60307, 8.640494247, 5.60307 ], [ 5.60307, 5.60307, 8.640494247 ], [ 5.60307, 5.60307, 2.5656457529999996 ], [ 2.5656457529999996, 5.60307, 5.60307 ], [ 0, 0, 0 ], [ 5.60307, 5.60307, 5.60307 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5977737822081531439771618440048463306529142852054051957244830183034234595279422618383189757601510139740963366423275203319548375161498182576282580738732975
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.623129
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:24:15
6203788886997479888917459220867645845510511615285883907037924212451029362716136215961436415534122561857930241190619713880954351275848523010191508205819014
PO_6203788886997479888917459
null
null
null
[ "TrainingSet_76" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8804322978018829127435573429183577873807812258511536804108516687668022999313722628923613981206312098944691942490955708592591704755748245462223642537673999
CO_8804322978018829127435573
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
HArBa2Be6
ArBa2Be6H
A6B2CD
[ 4, 4, 4, 4, 4, 4, 18, 56, 56, 1 ]
[ "Ar", "Ba", "Be", "H" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 4.869395, 4.869395 ], [ 4.869395, 0, 4.869395 ], [ 4.869395, 4.869395, 0 ] ]
[ [ 8.2028854291, 4.869395, 4.869395 ], [ 4.869395, 1.5359045708999999, 4.869395 ], [ 4.869395, 8.2028854291, 4.869395 ], [ 4.869395, 4.869395, 8.2028854291 ], [ 4.869395, 4.869395, 1.5359045708999999 ], [ 1.5359045708999999, 4.869395, 4.869395 ], [ 4.869395, 4.869395, 4.869395 ], [ 2.4346975, 2.4346975, 2.4346975 ], [ 7.304092499999999, 7.304092499999999, 7.304092499999999 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8153437747806144681648420328412943376084459670998125267824134157227006514652019085416594400642550605676562381320327615706978791572928130947574304706344232
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.582348
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:24:53
12594912316481719987426335529844252615571006458789663256195925496630327809144968873923880552143630258732206921147628488888117083869893612724772928895502949
PO_1259491231648171998742633
null
null
null
[ "TrainingSet_268" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8811337957862499863805015658436742353202274801791476535056892974456137192400447180493541986151343873557357681447146938718276208639699420125792214880399032
CO_8811337957862499863805015
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C6AlN2P
AlC6N2P
A6B2CD
[ 15, 6, 6, 6, 6, 6, 6, 13, 7, 7 ]
[ "Al", "C", "N", "P" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 3.74199, 3.74199 ], [ 3.74199, 0, 3.74199 ], [ 3.74199, 3.74199, 0 ] ]
[ [ 0, 0, 0 ], [ 5.7145426085999995, 3.74199, 3.74199 ], [ 3.74199, 1.7694373914, 3.74199 ], [ 3.74199, 5.7145426085999995, 3.74199 ], [ 3.74199, 3.74199, 5.7145426085999995 ], [ 3.74199, 3.74199, 1.7694373914 ], [ 1.7694373914, 3.74199, 3.74199 ], [ 3.74199, 3.74199, 3.74199 ], [ 1.870995, 1.870995, 1.870995 ], [ 5.612985, 5.612985, 5.612985 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1579619942173828785566695571895071962702684329996401102600082322358531721266675606882566175822760289509790326345813255028777628717088542133236413887577762
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
31.287127
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:36:46
8154056254139234234394123204405244151469869339264529819076066682692575259563977844749622288690804491972582721089664069269126852229497127437487764879705941
PO_8154056254139234234394123
null
null
null
[ "ElpasoliteIIItoVI_8781" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8812617157875285807726314087154640218768407289822623034123462383738510682585407545954756080268869582528262697775488394008918509453166984542217173745055191
CO_8812617157875285807726314
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
B2KP6S
B2KP6S
A6B2CD
[ 15, 15, 15, 15, 15, 15, 19, 5, 5, 16 ]
[ "B", "K", "P", "S" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 5.027295, 5.027295 ], [ 5.027295, 0, 5.027295 ], [ 5.027295, 5.027295, 0 ] ]
[ [ 7.9412157278999995, 5.027295, 5.027295 ], [ 5.027295, 2.1133742720999997, 5.027295 ], [ 5.027295, 7.9412157278999995, 5.027295 ], [ 5.027295, 5.027295, 7.9412157278999995 ], [ 5.027295, 5.027295, 2.1133742720999997 ], [ 2.1133742720999997, 5.027295, 5.027295 ], [ 5.027295, 5.027295, 5.027295 ], [ 2.5136475, 2.5136475, 2.5136475 ], [ 7.5409425, 7.5409425, 7.5409425 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10803863162964012313835878799763689837256651060565986999497493849456860271908055152160130495891583053032108649647203327079642614374401049374458014648913041
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
20.63763
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:24:20
13341312825064507110862733837487337618508242946453986235374916731333039652533952901754233934203331448047661818151927063199856081382008458798554666486757974
PO_1334131282506450711086273
null
null
null
[ "TrainingSet_5560" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8813753012838840764163824356632756329810125313527747726793555129435232961391847352198750878954916466096794615791294461190435294745968503167487854864707232
CO_8813753012838840764163824
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Ga6PS
C2Ga6PS
A6B2CD
[ 15, 16, 6, 6, 31, 31, 31, 31, 31, 31 ]
[ "C", "Ga", "P", "S" ]
[ 0.2, 0.6, 0.1, 0.1 ]
4
10
[ [ 0, 4.698025, 4.698025 ], [ 4.698025, 0, 4.698025 ], [ 4.698025, 4.698025, 0 ] ]
[ [ 0, 0, 0 ], [ 4.698025, 4.698025, 4.698025 ], [ 2.3490125, 2.3490125, 2.3490125 ], [ 7.0470375, 7.0470375, 7.0470375 ], [ 7.0582187995000005, 4.698025, 4.698025 ], [ 4.698025, 2.3378312005, 4.698025 ], [ 4.698025, 7.0582187995000005, 4.698025 ], [ 4.698025, 4.698025, 7.0582187995000005 ], [ 4.698025, 4.698025, 2.3378312005 ], [ 2.3378312005, 4.698025, 4.698025 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2859385150409003769298480290689803569427017728215721540001310806176052885948093001352515495600699478490514689251399637487876854857081486197447479952442881
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
16.070104
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:35:33
10176978389381532145564454825274222845321956282315409346393276013555289203074129772169141997442909105711658108425243966719713947953191074090299461619542762
PO_1017697838938153214556445
null
null
null
[ "ElpasoliteIIItoVI_2342" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8828750255463705616855566219988120626508011139959196847506581033658604157659406714634187893030246771800223878969281264821833693061016824556336758705153391
CO_8828750255463705616855566
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
HeMgSb6Te2
HeMgSb6Te2
A6B2CD
[ 51, 51, 51, 51, 51, 51, 12, 52, 52, 2 ]
[ "He", "Mg", "Sb", "Te" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 5.187045, 5.187045 ], [ 5.187045, 0, 5.187045 ], [ 5.187045, 5.187045, 0 ] ]
[ [ 7.512086050800001, 5.187045, 5.187045 ], [ 5.187045, 2.8620039492000005, 5.187045 ], [ 5.187045, 7.512086050800001, 5.187045 ], [ 5.187045, 5.187045, 7.512086050800001 ], [ 5.187045, 5.187045, 2.8620039492000005 ], [ 2.8620039492000005, 5.187045, 5.187045 ], [ 0, 0, 0 ], [ 2.5935225, 2.5935225, 2.5935225 ], [ 7.7805675, 7.7805675, 7.7805675 ], [ 5.187045, 5.187045, 5.187045 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5046306685329525415637646473431125299796123796825813931109392898457216113364792629281151867022976351036151348851233015557294021811649320339679139123695765
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.889578
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:04:21
7114484579994264502495485987886264869162310055212382008790388857891166591887270298336585098874603098806674844316185133870307787423605582968302199922830607
PO_7114484579994264502495485
null
null
null
[ "TrainingSet_751" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8829420326890372367096591159720224229856377405424222638964550833099498425043954202451587074282692723961930813510739172537156138529682683187673380581418499
CO_8829420326890372367096591
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
LiNa2O6Pb
LiNa2O6Pb
A6B2CD
[ 82, 11, 11, 8, 8, 8, 8, 8, 8, 3 ]
[ "Li", "Na", "O", "Pb" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 4.100235, 4.100235 ], [ 4.100235, 0, 4.100235 ], [ 4.100235, 4.100235, 0 ] ]
[ [ 4.100235, 4.100235, 4.100235 ], [ 2.0501175, 2.0501175, 2.0501175 ], [ 6.1503524999999994, 6.1503524999999994, 6.1503524999999994 ], [ 6.263026957799999, 4.100235, 4.100235 ], [ 4.100235, 1.9374430421999997, 4.100235 ], [ 4.100235, 6.263026957799999, 4.100235 ], [ 4.100235, 4.100235, 6.263026957799999 ], [ 4.100235, 4.100235, 1.9374430421999997 ], [ 1.9374430421999997, 4.100235, 4.100235 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7635330713407881125783746785918911174729806729860799446364157180242702482605452954443088916041313919445794519379923270761562527206577685146073910724437763
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-4.600449
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:00:17
504801903174241316459251402391304914732932244942334135583524087718070009939017017757029719522267825880422582682483395831653852808405630148761832538895450
PO_5048019031742413164592514
null
null
null
[ "TrainingSet_10001" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8830869150513156933281071912605281425831048317214096202183996020745730164791495651748632076954282923172195646523352004017835124210261745252176414890237102
CO_8830869150513156933281071
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
KrO6S2Xe
KrO6S2Xe
A6B2CD
[ 36, 16, 16, 8, 8, 8, 8, 8, 8, 54 ]
[ "Kr", "O", "S", "Xe" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.746685, 4.746685 ], [ 4.746685, 0, 4.746685 ], [ 4.746685, 4.746685, 0 ] ]
[ [ 4.746685, 4.746685, 4.746685 ], [ 2.3733425, 2.3733425, 2.3733425 ], [ 7.120027500000001, 7.120027500000001, 7.120027500000001 ], [ 7.523210923900001, 4.746685, 4.746685 ], [ 4.746685, 1.9701590761, 4.746685 ], [ 4.746685, 7.523210923900001, 4.746685 ], [ 4.746685, 4.746685, 7.523210923900001 ], [ 4.746685, 4.746685, 1.9701590761 ], [ 1.9701590761, 4.746685, 4.746685 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5452420544489801979056732527127833450127470528919292695970791084834826653506395018744863148664786071359901140560147317657264895128662724821054028363908952
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
17.97733
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:38:39
9732323956269009238011636865049388006574775542189932372208775665638496931104425343481371718070103424616460926533795810961839449293536132108458862124411647
PO_9732323956269009238011636
null
null
null
[ "TrainingSet_4723" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
88318030570995867781683214928118451466396729340242007818183438621755098437769986227794302406576428712935840794683955049483107532280999431659058790900763
CO_8831803057099586778168321
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Cs6FP2Tl
Cs6FP2Tl
A6B2CD
[ 55, 55, 55, 55, 55, 55, 15, 15, 81, 9 ]
[ "Cs", "F", "P", "Tl" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 6.40807, 6.40807 ], [ 6.40807, 0, 6.40807 ], [ 6.40807, 6.40807, 0 ] ]
[ [ 9.3161803274, 6.40807, 6.40807 ], [ 6.40807, 3.4999596726, 6.40807 ], [ 6.40807, 9.3161803274, 6.40807 ], [ 6.40807, 6.40807, 9.3161803274 ], [ 6.40807, 6.40807, 3.4999596726 ], [ 3.4999596726, 6.40807, 6.40807 ], [ 3.204035, 3.204035, 3.204035 ], [ 9.612105, 9.612105, 9.612105 ], [ 0, 0, 0 ], [ 6.40807, 6.40807, 6.40807 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2401639130725910334773800167731817702494120266265336796246007932602735974510317221870314652494598762182673067502623239304428087803772598513300218057420513
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-2.151994
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:42:11
1284772381891681782795464802864499705319333332035163953981733230991322194673180102586467788504397353252219707475881755398284566297388136856010220689407931
PO_1284772381891681782795464
null
null
null
[ "TrainingSet_6999" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8835187032583181083143709537445715092469902418832566635495497303434047402901016135130884447350091319536142304265383146641320509491321651214331816773210259
CO_8835187032583181083143709
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
CS2SiSn6
CS2SiSn6
A6B2CD
[ 6, 16, 16, 14, 50, 50, 50, 50, 50, 50 ]
[ "C", "S", "Si", "Sn" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 5.094175, 5.094175 ], [ 5.094175, 0, 5.094175 ], [ 5.094175, 5.094175, 0 ] ]
[ [ 0, 0, 0 ], [ 2.5470875, 2.5470875, 2.5470875 ], [ 7.6412625, 7.6412625, 7.6412625 ], [ 5.094175, 5.094175, 5.094175 ], [ 7.784001283499999, 5.094175, 5.094175 ], [ 5.094175, 2.4043487165, 5.094175 ], [ 5.094175, 7.784001283499999, 5.094175 ], [ 5.094175, 5.094175, 7.784001283499999 ], [ 5.094175, 5.094175, 2.4043487165 ], [ 2.4043487165, 5.094175, 5.094175 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8678218656797686612762573443236843224193740276528100266033094503729252394909351657225759884282092705359959429478303929121555403809926880998423318340907570
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.191438
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:40:06
7362754734818528536974343830818865324127961916804376996658772629687794152395587282826094542008296550664956707935840947945678221229594419813245241653738244
PO_7362754734818528536974343
null
null
null
[ "ElpasoliteIIItoVI_5454" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8838106808630425351653157738048099890068004153801714616790149030578194856194180286151282023950065025046402953764629766961565024962799946029558903246587295
CO_8838106808630425351653157
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Br6KOXe2
Br6KOXe2
A6B2CD
[ 19, 8, 35, 35, 35, 35, 35, 35, 54, 54 ]
[ "Br", "K", "O", "Xe" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 5.958115, 5.958115 ], [ 5.958115, 0, 5.958115 ], [ 5.958115, 5.958115, 0 ] ]
[ [ 5.958115, 5.958115, 5.958115 ], [ 0, 0, 0 ], [ 9.574690805, 5.958115, 5.958115 ], [ 5.958115, 2.341539195, 5.958115 ], [ 5.958115, 9.574690805, 5.958115 ], [ 5.958115, 5.958115, 9.574690805 ], [ 5.958115, 5.958115, 2.341539195 ], [ 2.341539195, 5.958115, 5.958115 ], [ 2.9790575, 2.9790575, 2.9790575 ], [ 8.9371725, 8.9371725, 8.9371725 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1778246983226297630240808314273348300440935707628989333311359551927623114660578147770138587361259223889999754039515651151528036070703712246130219963884805
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
2.092332
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:11:58
6893589439142794273608977878682426734280852528648960600497657427766895665468547138722813490699222400881017858247227838102909568423550681725096056613432623
PO_6893589439142794273608977
null
null
null
[ "TrainingSet_3710" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8841310764891315001615587010083679610210614723796416683537782145671863511977196660948316816838337759562698024007520449853868856812806404907493724803705250
CO_8841310764891315001615587
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2Br6NeSi
Br6C2NeSi
A6B2CD
[ 6, 6, 14, 10, 35, 35, 35, 35, 35, 35 ]
[ "Br", "C", "Ne", "Si" ]
[ 0.6, 0.2, 0.1, 0.1 ]
4
10
[ [ 0, 5.250255, 5.250255 ], [ 5.250255, 0, 5.250255 ], [ 5.250255, 5.250255, 0 ] ]
[ [ 2.6251275, 2.6251275, 2.6251275 ], [ 7.875382500000001, 7.875382500000001, 7.875382500000001 ], [ 5.250255, 5.250255, 5.250255 ], [ 0, 0, 0 ], [ 7.6308256221, 5.250255, 5.250255 ], [ 5.250255, 2.8696843778999996, 5.250255 ], [ 5.250255, 7.6308256221, 5.250255 ], [ 5.250255, 5.250255, 7.6308256221 ], [ 5.250255, 5.250255, 2.8696843778999996 ], [ 2.8696843778999996, 5.250255, 5.250255 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6947185206404583008718814435280532164934373408301196353402125259185640066652540632120256345128846358076004917965452804375837731139110438045148371567350370
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
13.082353
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:28:15
1490854193934045276165448913460383247810714502405573800271425430448389849964018125318374561998652796113959912557499910325621163267316558983194940823284303
PO_1490854193934045276165448
null
null
null
[ "TrainingSet_3966" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8850098401563915061746378580422499383969282780999454448685860984217311735896468317563851303796354681306675235310930492344028358714967694378243949218661718
CO_8850098401563915061746378
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
C2GeO6Sn
C2GeO6Sn
A6B2CD
[ 6, 6, 32, 50, 8, 8, 8, 8, 8, 8 ]
[ "C", "Ge", "O", "Sn" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 3.852045, 3.852045 ], [ 3.852045, 0, 3.852045 ], [ 3.852045, 3.852045, 0 ] ]
[ [ 1.9260225, 1.9260225, 1.9260225 ], [ 5.7780675, 5.7780675, 5.7780675 ], [ 0, 0, 0 ], [ 3.852045, 3.852045, 3.852045 ], [ 5.8588834041, 3.852045, 3.852045 ], [ 3.852045, 1.8452065959, 3.852045 ], [ 3.852045, 5.8588834041, 3.852045 ], [ 3.852045, 3.852045, 5.8588834041 ], [ 3.852045, 3.852045, 1.8452065959 ], [ 1.8452065959, 3.852045, 3.852045 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13276866790489003338121708041170202146476848403742901320498480452196596506760872842543374950848951718914129867028370799984988843690892672100856132908042363
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
7.170796
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:34:27
6367526440452418759973894744579365441847690352208668380525856055529476214263118946014221413904429791973142075871955973809879626852317459116741293860795191
PO_6367526440452418759973894
null
null
null
[ "ElpasoliteIIItoVI_662" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8850232292208172084058377967880637677330151396794411903805106800265991330952733191969264715870666966847410297142424621897395229525176474399913011592813066
CO_8850232292208172084058377
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ArMg6SnSr2
ArMg6SnSr2
A6B2CD
[ 38, 38, 12, 12, 12, 12, 12, 12, 18, 50 ]
[ "Ar", "Mg", "Sn", "Sr" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 5.656895, 5.656895 ], [ 5.656895, 0, 5.656895 ], [ 5.656895, 5.656895, 0 ] ]
[ [ 2.8284475, 2.8284475, 2.8284475 ], [ 8.4853425, 8.4853425, 8.4853425 ], [ 8.4363537893, 5.656895, 5.656895 ], [ 5.656895, 2.8774362107, 5.656895 ], [ 5.656895, 8.4363537893, 5.656895 ], [ 5.656895, 5.656895, 8.4363537893 ], [ 5.656895, 5.656895, 2.8774362107 ], [ 2.8774362107, 5.656895, 5.656895 ], [ 0, 0, 0 ], [ 5.656895, 5.656895, 5.656895 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6909069887130752410505515626874676597491951015541600215640986025015352708084099376103125169571850294272502125616599371969986033593618017772649087037420820
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
4.684325
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:21:49
13195053173935422632452012836432986887819182408325615860538640225466747348453758531976816299171535197831844255532429982258707901771545546658376784461379134
PO_1319505317393542263245201
null
null
null
[ "TrainingSet_8168" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8853147865207458269361328786407952248270148236265690946327187415236469123709758879325134823213023929597155545862772516289644091362656164986211160281003137
CO_8853147865207458269361328
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaGe2PSi6
GaGe2PSi6
A6B2CD
[ 15, 32, 32, 14, 14, 14, 14, 14, 14, 31 ]
[ "Ga", "Ge", "P", "Si" ]
[ 0.1, 0.2, 0.1, 0.6 ]
4
10
[ [ 0, 4.648715, 4.648715 ], [ 4.648715, 0, 4.648715 ], [ 4.648715, 4.648715, 0 ] ]
[ [ 0, 0, 0 ], [ 2.3243575, 2.3243575, 2.3243575 ], [ 6.973072500000001, 6.973072500000001, 6.973072500000001 ], [ 7.039084253, 4.648715, 4.648715 ], [ 4.648715, 2.258345747, 4.648715 ], [ 4.648715, 7.039084253, 4.648715 ], [ 4.648715, 4.648715, 7.039084253 ], [ 4.648715, 4.648715, 2.258345747 ], [ 2.258345747, 4.648715, 4.648715 ], [ 4.648715, 4.648715, 4.648715 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11829309536716098431901252553666735518251904532958604047575465605961939370761258685540388312580795347105522844652695889117056768223038690029112835817676799
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
8.77065
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:34:45
2754273574772881587674101969039308684385199486736552127410047366592515412912062392150813664153727767153051008539346140412089323703109040216397944082416702
PO_2754273574772881587674101
null
null
null
[ "ElpasoliteIIItoVI_2941" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8871450474060959080098710385844908663808555002447234745813863513000061430980053820276542098369074089522843833680162155300605470793718354197101851838009722
CO_8871450474060959080098710
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaGe2O6P
GaGe2O6P
A6B2CD
[ 15, 32, 32, 8, 8, 8, 8, 8, 8, 31 ]
[ "Ga", "Ge", "O", "P" ]
[ 0.1, 0.2, 0.6, 0.1 ]
4
10
[ [ 0, 3.690855, 3.690855 ], [ 3.690855, 0, 3.690855 ], [ 3.690855, 3.690855, 0 ] ]
[ [ 3.690855, 3.690855, 3.690855 ], [ 1.8454275, 1.8454275, 1.8454275 ], [ 5.5362825, 5.5362825, 5.5362825 ], [ 5.4161820783, 3.690855, 3.690855 ], [ 3.690855, 1.9655279217000001, 3.690855 ], [ 3.690855, 5.4161820783, 3.690855 ], [ 3.690855, 3.690855, 5.4161820783 ], [ 3.690855, 3.690855, 1.9655279217000001 ], [ 1.9655279217000001, 3.690855, 3.690855 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7539116097224990910523386463639763653963068905350551875326745644609926608797474215526166628588170116268921362067807753296252631608324496016597815550305525
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-12.343403
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:13:27
6720424290449236250310223280125534726890650328563084033189282147462199185337941892340356977294266063624169953350387956408130195196842095701443563133313079
PO_6720424290449236250310223
null
null
null
[ "ElpasoliteIIItoVI_4009" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8874607302326968900511588273737707252775254832761503573436420349167910897606368262963361414347427048336609250793514484960925425294943826767701218322282452
CO_8874607302326968900511588
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
ArBa6SeSr2
ArBa6SeSr2
A6B2CD
[ 38, 38, 18, 56, 56, 56, 56, 56, 56, 34 ]
[ "Ar", "Ba", "Se", "Sr" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
[ [ 0, 6.60714, 6.60714 ], [ 6.60714, 0, 6.60714 ], [ 6.60714, 6.60714, 0 ] ]
[ [ 3.30357, 3.30357, 3.30357 ], [ 9.91071, 9.91071, 9.91071 ], [ 6.60714, 6.60714, 6.60714 ], [ 10.0403420868, 6.60714, 6.60714 ], [ 6.60714, 3.1739379132, 6.60714 ], [ 6.60714, 10.0403420868, 6.60714 ], [ 6.60714, 6.60714, 10.0403420868 ], [ 6.60714, 6.60714, 3.1739379132 ], [ 3.1739379132, 6.60714, 6.60714 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11622836048764549483259651811112871774121738804569082616225669405656607858491366067631098312305953413515702928891063653951574805030016465092261309915179764
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-1.735682
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:51:38
7915213048240040745869669781141149153942356909917753885375308610808996905322031099340863041659405042558658259180920119487277324828812899281532121806276637
PO_7915213048240040745869669
null
null
null
[ "TrainingSet_2945" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8880127200666837388534127304005439909476058556138072037234630456954608024000764264356983369964681859559799762287100815683674335979955310306642109622253914
CO_8880127200666837388534127
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
As6GaPSn2
As6GaPSn2
A6B2CD
[ 15, 33, 33, 33, 33, 33, 33, 50, 50, 31 ]
[ "As", "Ga", "P", "Sn" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.90086, 4.90086 ], [ 4.90086, 0, 4.90086 ], [ 4.90086, 4.90086, 0 ] ]
[ [ 4.90086, 4.90086, 4.90086 ], [ 7.2775810656, 4.90086, 4.90086 ], [ 4.90086, 2.5241389344000003, 4.90086 ], [ 4.90086, 7.2775810656, 4.90086 ], [ 4.90086, 4.90086, 7.2775810656 ], [ 4.90086, 4.90086, 2.5241389344000003 ], [ 2.5241389344000003, 4.90086, 4.90086 ], [ 2.45043, 2.45043, 2.45043 ], [ 7.35129, 7.35129, 7.35129 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5289127444771703721369455424077581683508411132163549457918242024413067506564755074200129620976012320049745432203205143087820852856209868428583230899080431
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.166521
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:43:06
4521756686735369113714149800056403892301310291342736328403902041525293993856211212313709874025913873700602686969248553732213110686817180023244621757662999
PO_4521756686735369113714149
null
null
null
[ "ElpasoliteIIItoVI_5562" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8881122712663013042303117085071515041847499122418556451802683871261378753293278606795807806621782943801888013855330115250099257572626154467974457224045949
CO_8881122712663013042303117
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Ga6InPPb2
Ga6InPPb2
A6B2CD
[ 82, 82, 15, 31, 31, 31, 31, 31, 31, 49 ]
[ "Ga", "In", "P", "Pb" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 5.1014, 5.1014 ], [ 5.1014, 0, 5.1014 ], [ 5.1014, 5.1014, 0 ] ]
[ [ 2.5507, 2.5507, 2.5507 ], [ 7.6521, 7.6521, 7.6521 ], [ 5.1014, 5.1014, 5.1014 ], [ 7.477734148, 5.1014, 5.1014 ], [ 5.1014, 2.7250658519999997, 5.1014 ], [ 5.1014, 7.477734148, 5.1014 ], [ 5.1014, 5.1014, 7.477734148 ], [ 5.1014, 5.1014, 2.7250658519999997 ], [ 2.7250658519999997, 5.1014, 5.1014 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4523652133768514160492370213065533447887092702949131141459618384378735730895404449263486280490943657873193448377140482906560739614970727010142302157837655
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
3.102306
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:00:55
2064542150489764389938590570074506730992154583791460947918640756008193744114888393400338295085431167966737614502456993868477131896614242097440104285811541
PO_2064542150489764389938590
null
null
null
[ "TrainingSet_4461" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8883376117520199799170851088307405121651453620975766225128183993104566474022628688862911710640449461930016206847449784943041488153898765803872001889212928
CO_8883376117520199799170851
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
GaP6Sb2Sn
GaP6Sb2Sn
A6B2CD
[ 51, 51, 50, 31, 15, 15, 15, 15, 15, 15 ]
[ "Ga", "P", "Sb", "Sn" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
[ [ 0, 4.835445, 4.835445 ], [ 4.835445, 0, 4.835445 ], [ 4.835445, 4.835445, 0 ] ]
[ [ 2.4177225, 2.4177225, 2.4177225 ], [ 7.2531675, 7.2531675, 7.2531675 ], [ 0, 0, 0 ], [ 4.835445, 4.835445, 4.835445 ], [ 7.1703846816, 4.835445, 4.835445 ], [ 4.835445, 2.5005053184, 4.835445 ], [ 4.835445, 7.1703846816, 4.835445 ], [ 4.835445, 4.835445, 7.1703846816 ], [ 4.835445, 4.835445, 2.5005053184 ], [ 2.5005053184, 4.835445, 4.835445 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6647107139649086555484036397512911385827423319704764219164811181890419691581935700980675981118474378619886098687126158004632844236170387274142098617926076
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
9.060854
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:52:18
1522575633954404521428316254325860969407443024994195355352795766153450236335945895548930658856850266551744702882379225790705579861805085370607078332701363
PO_1522575633954404521428316
null
null
null
[ "ElpasoliteIIItoVI_9430" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8884728879635314678488233304488394688014683441134573230324965095136174848904097898287296455544768461707815618875288284039213811557289367041699466707311887
CO_8884728879635314678488233
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Bi6CaCs2He
Bi6CaCs2He
A6B2CD
[ 55, 55, 20, 83, 83, 83, 83, 83, 83, 2 ]
[ "Bi", "Ca", "Cs", "He" ]
[ 0.6, 0.1, 0.2, 0.1 ]
4
10
[ [ 0, 5.77938, 5.77938 ], [ 5.77938, 0, 5.77938 ], [ 5.77938, 5.77938, 0 ] ]
[ [ 2.88969, 2.88969, 2.88969 ], [ 8.66907, 8.66907, 8.66907 ], [ 5.77938, 5.77938, 5.77938 ], [ 9.050855842799999, 5.77938, 5.77938 ], [ 5.77938, 2.5079041572, 5.77938 ], [ 5.77938, 9.050855842799999, 5.77938 ], [ 5.77938, 5.77938, 9.050855842799999 ], [ 5.77938, 5.77938, 2.5079041572 ], [ 2.5079041572, 5.77938, 5.77938 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3865318379049886846871776511437675546440805804296602494278337512806594820600514852645471262235626018949026337260487568859294737065252402032001939486684224
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
1.543187
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:34:45
8000631958203273821617425675888498572910521130060499809494422017160150667371934212169514813479493018036953825706304102494171630904481606140489379183876198
PO_8000631958203273821617425
null
null
null
[ "TrainingSet_6302" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8885546092366067672131230915734467347559606358099826535580371624802040565562570642852523254252246123940290706912179138330374302673306714358108807939985213
CO_8885546092366067672131230
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
Al2ArBr6In
Al2ArBr6In
A6B2CD
[ 18, 13, 13, 35, 35, 35, 35, 35, 35, 49 ]
[ "Al", "Ar", "Br", "In" ]
[ 0.2, 0.1, 0.6, 0.1 ]
4
10
[ [ 0, 5.872045, 5.872045 ], [ 5.872045, 0, 5.872045 ], [ 5.872045, 5.872045, 0 ] ]
[ [ 0, 0, 0 ], [ 2.9360225, 2.9360225, 2.9360225 ], [ 8.8080675, 8.8080675, 8.8080675 ], [ 8.5418289797, 5.872045, 5.872045 ], [ 5.872045, 3.2022610203000004, 5.872045 ], [ 5.872045, 8.5418289797, 5.872045 ], [ 5.872045, 5.872045, 8.5418289797 ], [ 5.872045, 5.872045, 3.2022610203000004 ], [ 3.2022610203000004, 5.872045, 5.872045 ], [ 5.872045, 5.872045, 5.872045 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
517173085243536378929606611291537192424366257604286111298259847815396577441219985512068295512920764102506953860683453295618267473747432193766348870844885
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
-0.852622
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T15:09:22
4377519308629606355382113981813993570748911693999085195221882888502674941952162198337967232291360673157090619451744169287442757343134790532166017340916864
PO_4377519308629606355382113
null
null
null
[ "TrainingSet_6186" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:57
8889020425295224445470408882023327129977727515187878301946628034968314520905492221060610040826082667738856367668953364038979067012300625092231924309299233
CO_8889020425295224445470408
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
P6PbSTe2
P6PbSTe2
A6B2CD
[ 82, 15, 15, 15, 15, 15, 15, 16, 52, 52 ]
[ "P", "Pb", "S", "Te" ]
[ 0.6, 0.1, 0.1, 0.2 ]
4
10
[ [ 0, 4.86861, 4.86861 ], [ 4.86861, 0, 4.86861 ], [ 4.86861, 4.86861, 0 ] ]
[ [ 4.86861, 4.86861, 4.86861 ], [ 7.548682432800001, 4.86861, 4.86861 ], [ 4.86861, 2.1885375672, 4.86861 ], [ 4.86861, 7.548682432800001, 4.86861 ], [ 4.86861, 4.86861, 7.548682432800001 ], [ 4.86861, 4.86861, 2.1885375672 ], [ 2.1885375672, 4.86861, 4.86861 ], [ 0, 0, 0 ], [ 2.434305, 2.434305, 2.434305 ], [ 7.3029150000000005, 7.3029150000000005, 7.3029150000000005 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7224084894611316188348950227100135996132505589715945073919907134633598139599723301826677033367036389694197228379233251312718841294767148001338822154173828
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
11.21488
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:45:23
3862922586756965921657733169095340602708947232215970928764535256833901961366282599809984130473384890845600775533262478307150478489109762870024240609252789
PO_3862922586756965921657733
null
null
null
[ "TrainingSet_1065" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8895036588439732248298482936330804854864590141277014977088261667949922755518565257826469487002514976920623086818231698342230614602049218087583237870536315
CO_8895036588439732248298482
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
AlAsGa6Ge2
AlAsGa6Ge2
A6B2CD
[ 33, 32, 32, 31, 31, 31, 31, 31, 31, 13 ]
[ "Al", "As", "Ga", "Ge" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 4.962885, 4.962885 ], [ 4.962885, 0, 4.962885 ], [ 4.962885, 4.962885, 0 ] ]
[ [ 4.962885, 4.962885, 4.962885 ], [ 2.4814425, 2.4814425, 2.4814425 ], [ 7.4443275, 7.4443275, 7.4443275 ], [ 7.457231000999999, 4.962885, 4.962885 ], [ 4.962885, 2.468538999, 4.962885 ], [ 4.962885, 7.457231000999999, 4.962885 ], [ 4.962885, 4.962885, 7.457231000999999 ], [ 4.962885, 4.962885, 2.468538999 ], [ 2.468538999, 4.962885, 4.962885 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11675288393396794477963231506113383258348833343704710649707889743892992395898657815033782371412805564829106796244159437834040994906922856184400008020321035
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
5.021769
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:30:54
3069456506249554660890469239356736001642267771154152460744764060984721424531150158882269690425925583678153797633088838268889565733291059651674698985778417
PO_3069456506249554660890469
null
null
null
[ "ElpasoliteIIItoVI_6968" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8895854987108841322027919659720262952409665083200287227968271658996941460154790923659007244956806112594788976191161004210297793691274160031563435711566034
CO_8895854987108841322027919
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0
NPS6Sb2
NPS6Sb2
A6B2CD
[ 51, 51, 16, 16, 16, 16, 16, 16, 7, 15 ]
[ "N", "P", "S", "Sb" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
[ [ 0, 4.422975, 4.422975 ], [ 4.422975, 0, 4.422975 ], [ 4.422975, 4.422975, 0 ] ]
[ [ 2.2114875, 2.2114875, 2.2114875 ], [ 6.6344625, 6.6344625, 6.6344625 ], [ 6.66630792, 4.422975, 4.422975 ], [ 4.422975, 2.1796420800000003, 4.422975 ], [ 4.422975, 6.66630792, 4.422975 ], [ 4.422975, 4.422975, 6.66630792 ], [ 4.422975, 4.422975, 2.1796420800000003 ], [ 2.1796420800000003, 4.422975, 4.422975 ], [ 0, 0, 0 ], [ 4.422975, 4.422975, 4.422975 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9558294330123433989281890106512481181105142079963927913138995210454999402529636747521262926918490164726633943672474215760726588465703128670435747734253970
1
VASP 5.2.2
DFT-PBE
null
[]
null
[]
null
null
null
null
6.223391
null
null
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
MD_3729522099721817188397416
2024-08-16T14:45:25
12352908077121148279750113640871587859245111899937005338857429838246304402303436251864460886275629556628999646593828953727750837409096443054905491732469795
PO_1235290807712114827975011
null
null
null
[ "ElpasoliteIIItoVI_1532" ]
[ "DS_0ady7a8a8n6p_0" ]
2023-12-01T23:04:56
8902056362274374780726166719882821542734136890007215440397438121152332493754419217921062972471371388651825643285162878049689471093377621485172987903346980
CO_8902056362274374780726166
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
21,881
21,882
218,820
0
21,881
0
21,881
0
0
null
null
21,881
2023-12-01T18:05:52
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.05675897998354812, 0.011429485421807878, 0.012759345580842702, 0.05542454985833105, 0.013974956585321269, 0.05518234165067178, 0.05818937939859245, 0.05652591170825336, 0.05611461475185084, 0.05571245772781282, 0.011210127045059866, 0.014080065807513024, 0.05563933826889681, 0.054876153916461015, 0.009176492093958506, 0.012553697102641441, 0.05783292203637693, 0.013134082807787223, 0.011420345489443378, 0.013737318343844255, 0.05649849191115986, 0.05533315053468604, 0.013216342199067727, 0.012996983822319714, 0.011301526368704871, 0.010584041678091582, 0.011667123663284892, 0.012110410382963167, 0.01089936934466685, 0.011146147518508363, 0.01489808975413582, 0.011735673156018646, 0.01401608628096152, 0.012521707339365688, 0.010460652591170825, 0.009327300977972764, 0.012261219266977425, 0.0127319257837492, 0.01056119184718033 ]
CC-BY-3.0
{'source-publication': 'https://doi.org/10.1103/PhysRevLett.117.135502', 'source-data': 'https://qmml.org/datasets.html', 'other': None}
10.60732/f87a64e4
12110994724639911956047482088690986156528073902140895356413132972271341337895444635192517682239989058361394442535062960949949218512917835653997173189061933
DS_0ady7a8a8n6p_0
ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0