Alex MP-20 -- ColabFit
Collection
Datasets from Alex MP-20 in ColabFit format
•
3 items
•
Updated
Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002432945104816581984033
|
10024329451048165819840338088794206576456975742845377072519712691438404529170787675142153620429645866896720269880667462964312325067333328354994325829895470
| 2025-07-10T08:07:33
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.027581
|
CO_7366845414850661869536051
|
7366845414850661869536051083035931312311342234664991950052343611563926818240202962047383872685100424259072046104141331072507822836717794116397439127687342
|
5314469795360593255524872665281017825625627703001400408836987823500699046327639850537617923435669762768316385827888668886194832844861196140163602653508944
|
[
[
4.36607534,
0,
2.673450094983596e-16
],
[
-2.673450094983596e-16,
4.36607534,
2.673450094983596e-16
],
[
0,
0,
6.87035873
]
] |
[
[
0,
0,
0
],
[
2.18303767,
0,
4.767865581489401
],
[
-1.336725047491798e-16,
2.18303767,
4.767865581489401
],
[
2.18303767,
2.18303767,
2.673450094983596e-16
],
[
-1.336725047491798e-16,
2.18303767,
2.1024931485105998
],
[
2.18303767,
0,
2.1024931485105998
],
[
0,
0,
3.435179365
]
] |
[
true,
true,
true
] |
Ga5OsTb
|
Ga5OsTb
|
A5BC
|
[
"Ga",
"Os",
"Tb"
] |
[
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] |
[
65,
31,
31,
31,
31,
31,
76
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002275312"
] | null |
data/MD/9543/MD_1098641183338469262629543.json
| null | null | null |
{"alex_mp_file_key": "144516", "alex_mp_id": "alex<agm002275312>", "alex_mp_split": "test", "chemical_system": "Ga-Os-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 5.772446687227546e-07, "hhi_score": 4136.217718336699, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.25732421875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "10986411833384692626295437294508174745332070564953841971785569611629331991550904040936542832869023981566284253683223189206023928209482143025659055468315227", "id": "MD_1098641183338469262629543"}
|
PO_1002451433846602660222558
|
10024514338466026602225583625627117485451072158751766921323066377182063567992696539099039345858524041464004628387522825394284692106305521963774049015031461
| 2025-07-10T08:13:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.07135
|
CO_1161864603750313816136562
|
11618646037503138161365623895975073908420218292101971823402693921820265428970944592775669850184550795464919653232038107761966118753802391785960759799551412
|
12764264089164727150404806574481628852491375071532133651209125936100837588023500421559728038782905739735413357589022039143508591904261060744141303704378049
|
[
[
0.10234689634947633,
-6.56282120837081,
0.10078737837260741
],
[
-6.563619207436859,
0,
0.10078737837260741
],
[
0,
0,
-6.56439298
]
] |
[
[
0,
0,
0
],
[
-3.2306361555436904,
-3.281410604185405,
-3.1814091116273926
],
[
-1.5800676491875028,
-3.64360955652121,
-0.34976402662177364
],
[
-3.6373350372049034,
-0.43075214820387225,
-1.5745112462728332
],
[
-6.055991900444227,
-4.926130646524116,
-2.7500864252643575
],
[
-0.4052804106431559,
-1.6366905618466938,
-3.612731797990427
],
[
-2.8239372738824784,
-6.1320690601669385,
-4.788306976981952
],
[
-4.881204661899881,
-2.9192116518496,
-6.013054196633012
],
[
-5.996513456856806,
-4.446951965649372,
-0.502836765801116
],
[
-2.0241364679276894,
-5.89870609790869,
-0.3747319792614422
],
[
-3.430810073593476,
-2.5671330948427995,
-1.0554478867414672
],
[
-5.891661810425404,
-0.4976952215166772,
-2.0181443716036402
],
[
-1.0939121708924213,
-3.4704224144867557,
-2.4968229325957454
],
[
-3.911728417788415,
-5.414927535648999,
-2.948617528860584
],
[
-2.5495438932989667,
-1.1478936727218108,
-3.4142006943942014
],
[
-5.36736014019496,
-3.0923987938840543,
-3.86599529065904
],
[
-0.5696105006619784,
-6.065125986854133,
-4.344673851651146
],
[
-3.030462237493906,
-3.9956881135280105,
-5.307370336513318
],
[
-4.437135843159694,
-0.66411511046212,
-5.988086243993343
],
[
-0.4647588542305778,
-2.115869242721437,
-5.859981457453669
]
] |
[
true,
true,
true
] |
In6O12Tl2
|
In3O6Tl
|
A6B3C
|
[
"In",
"O",
"Tl"
] |
[
0.3,
0.6,
0.1
] |
[
81,
81,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003568478"
] | null |
data/MD/8378/MD_5963447650316870467128378.json
| null | null | null |
{"alex_mp_file_key": "40317", "alex_mp_id": "alex<agm003568478>", "alex_mp_split": "test", "chemical_system": "In-O-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3202.992725101061, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 100.98075103759766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "5963447650316870467128378684576368324333210568495317866561547315472326864121630014850802226081256647574332621926794198148061892666592885793161498347416062", "id": "MD_5963447650316870467128378"}
|
PO_1002439603279106027174262
|
1002439603279106027174262299866244916833187875362571872541687551311380896112451537591188926650263987228477612702613377279186011308785202428600950120898676
| 2025-07-10T08:16:58
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0
|
CO_3896325921018506236571755
|
389632592101850623657175536509420753508064664705833823217708695531035331185427642761906147697348538661278267846072098973943269837588879301625645937380019
|
11946926566667905847643551056355908767463139667773878053912979231371565117712830496872780354229330421339083511774027497513459622015471096781553370186847424
|
[
[
0.6419869068673977,
-3.9648070533910493,
1.6057727233040855
],
[
4.0164464591487565,
0,
-1.6057727233040855
],
[
-0.6419869068673977,
3.9648070533910493,
4.220191286695915
]
] |
[
[
2.8859755134580833,
-1.3282420813424283,
1.3925956015490644
],
[
4.010693005612116,
-0.00675999602603151,
4.205800434408281
],
[
3.378324671451208,
1.6097949246248875,
2.62408621117908
],
[
0.772990824100643,
0.9082223165273411,
1.9334468764694395
],
[
1.6910948953105287,
-0.3726086020706373,
4.2298589344831665
]
] |
[
true,
true,
true
] |
CoGe3Nd
|
CoGe3Nd
|
A3BC
|
[
"Co",
"Ge",
"Nd"
] |
[
0.2,
0.6,
0.2
] |
[
60,
27,
32,
32,
32
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_mp-14625"
] | null |
data/MD/1861/MD_7240273473943977484531861.json
| null | null | null |
{"alex_mp_file_key": "30713", "alex_mp_id": "mp-14625", "alex_mp_split": "test", "chemical_system": "Co-Ge-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 1.2144110541137756e-05, "hhi_score": 2423.009900409811, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.5252456665039, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "7240273473943977484531861276154274778635980884318756009624278753673154358332162909929144892387524859186121793773797891315579540061140628711079193345414866", "id": "MD_7240273473943977484531861"}
|
PO_1002420813453872594822057
|
10024208134538725948220576758008574659262957722138969356196649532957473566120072049294454258264179325084004568320512480470610604255229716285811347181739719
| 2025-07-10T08:16:58
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.005691
|
CO_2584778252959143227914556
|
2584778252959143227914556124056724981663509511954491881269861413620089901510160064999832705944621828673220108012809292346265167175468852952386674162925294
|
7783162230956072387073720409644193728890150578951638586443381284868463529759932899770123999731396596660880136383745768418052455690594921724861572127583284
|
[
[
0.2646732651469315,
-3.555535241050427,
0.9714210441541947
],
[
3.5653727417529653,
0,
-0.9714210441541947
],
[
-0.2646732651469315,
3.555535241050427,
6.057221025845806
]
] |
[
[
0.6703181302692377,
0.7220711100115031,
2.4602452307154414
],
[
1.6278296319942118,
-0.16681270025110365,
5.974566265715442
],
[
2.8575979767602497,
-0.7624196439251145,
3.4595000867144043
],
[
0.24973673673225832,
-1.6513034541877216,
0.9166000958685983
],
[
2.3122888881182506,
-1.349830189984694,
1.458071036470863
],
[
3.0051271246962927,
1.3168212408031261,
4.00097102731667
]
] |
[
true,
true,
true
] |
Be2Ge2Hf2
|
BeGeHf
|
ABC
|
[
"Be",
"Ge",
"Hf"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
72,
72,
4,
4,
32,
32
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002037105"
] | null |
data/MD/5062/MD_6336605914510517379865062.json
| null | null | null |
{"alex_mp_file_key": "526274", "alex_mp_id": "alex<agm002037105>", "alex_mp_split": "test", "chemical_system": "Be-Ge-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2453.038269664394, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 131.19119262695312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4_1md", "hash": "6336605914510517379865062199067460203005252808043398906450614095230805160327537292711513638025656144118304809826050578712143609918977835001102205284397377", "id": "MD_6336605914510517379865062"}
|
PO_1002476706951265142150315
|
10024767069512651421503154055190736609757847573273154821348218477625456671985421102146889718161239065772571180553476109798329036990392101921935437465735379
| 2025-07-10T08:21:11
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.0847
|
CO_9899111615673305340108590
|
9899111615673305340108590661673058469857088076805634068612651070367538177502604635222280292213905786179713508936236569646108381639505035495544592124054754
|
12608954776496617752839057576630532789125783598209819551993430044767607099523319741068279147247551270355454772535729460910799708165038362417065767100429445
|
[
[
-2.385364942777802,
-6.6030894790103725,
-3.9745080006107854
],
[
-7.020737609258077,
0,
-3.9745080006107854
],
[
0,
0,
-8.18811667
]
] |
[
[
-5.9165379277345425,
-4.153413076953317,
-5.925012624397895
],
[
-9.368879688345682,
-6.57695900698419,
-8.014767946766684
],
[
-3.508965463303115,
-2.4632958023546716,
-10.177849591203849
],
[
-9.354343779644843,
-6.566754790596012,
-11.944919069877983
],
[
-8.216891046287744,
-3.4180952115902508,
-10.049689158525373
],
[
-6.00653018491077,
-6.566754790596012,
-10.049689158525371
],
[
-7.092295949626727,
-4.97879589425398,
-8.232788829365083
],
[
-5.81494819369025,
-1.442883473893012,
-6.104465072908892
],
[
-3.332735611760221,
-4.97879589425398,
-6.104465072908892
],
[
-7.177298992450501,
-5.038468079906692,
-11.886068077530265
],
[
-2.332254509161384,
-1.6372440260588905,
-7.999117026964106
],
[
-3.572499630875711,
-5.070450143798277,
-10.065620173116558
],
[
-5.982612328446959,
-1.6372440260588905,
-10.065620173116557
],
[
-2.275060232288603,
-1.597093610327295,
-4.169354949057481
]
] |
[
true,
true,
true
] |
ErNaSc4Se8
|
ErNaSc4Se8
|
A8B4CD
|
[
"Er",
"Na",
"Sc",
"Se"
] |
[
0.07142857142857142,
0.07142857142857142,
0.2857142857142857,
0.5714285714285714
] |
[
11,
68,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004918624"
] | null |
data/MD/3466/MD_1028589296759327619633466.json
| null | null | null |
{"alex_mp_file_key": "349306", "alex_mp_id": "alex<agm004918624>", "alex_mp_split": "test", "chemical_system": "Er-Na-Sc-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 3.688196817255005e-09, "hhi_score": 2534.953903615301, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.07975769042969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "10285892967593276196334665870846277661103343548920594433273261007861730971894684459076578270517797505267448389555215966249318486683229540756593410978948386", "id": "MD_1028589296759327619633466"}
|
PO_1002453439541013199211784
|
10024534395410131992117843706952703786501035409041978544734433156053241536322618128485992207749751979831595940032522004518664311902901290101608772122904456
| 2025-07-10T08:21:13
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.010915
|
CO_9702782569326296831179019
|
9702782569326296831179019266463645768836881937901452510840480742489585507467065546203868386243778502085436247477660907189097721216763429297895677468824985
|
6145470691874969038848702780475235167535558694677540379256651078332948748811593895274730079355247068819254219871446232930675004314187488111171237007579984
|
[
[
1.3891231622570754,
3.9290336317411145,
2.4060318950000004
],
[
1.3891231622570754,
3.9290336317411145,
-2.4060318949999995
],
[
-2.7782463245141504,
3.9290336317411145,
0
]
] |
[
[
0,
2.9467752238058353,
4.89167805706181e-16
],
[
5.551115123125783e-16,
8.840325671417508,
7.771561172376096e-16
],
[
0,
0,
0
],
[
7.52536513605645e-16,
5.893550447611672,
1.7696600906891297e-16
]
] |
[
true,
true,
true
] |
DyIrRhTm
|
DyIrRhTm
|
ABCD
|
[
"Dy",
"Ir",
"Rh",
"Tm"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
66,
69,
77,
45
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001385226"
] | null |
data/MD/9005/MD_1292132094108133011739005.json
| null | null | null |
{"alex_mp_file_key": "497112", "alex_mp_id": "alex<agm001385226>", "alex_mp_split": "test", "chemical_system": "Dy-Ir-Rh-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.642526888171085e-07, "hhi_score": 5745.473144801212, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.2487335205078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "1292132094108133011739005735085485028066121508421992826899904551780122192300525027213554997458503766601406501172255312481889536173824350234199932015434672", "id": "MD_1292132094108133011739005"}
|
PO_1002499262090410787459372
|
10024992620904107874593720001469583787899096388073449747263138625993877038453497475572823823838949347641433613736488612496750757944133438283197927793641735
| 2025-07-10T08:24:20
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.082892
|
CO_2092910188069130884562868
|
2092910188069130884562868141801795938789752970498121250028908589607453941160433619315901392295558639506783923331964230467629754401198278333131677103595545
|
10590165721728507303141209814321770368083798244172494808621997204508069883395748008275923543647957005192336087387996646342786528172320929170789354657039296
|
[
[
-2.2234052350000004,
-3.85105083283462,
-5.445772208500437e-16
],
[
-2.2234052349999995,
3.85105083283462,
2.7228861042502187e-16
],
[
0,
0,
-5.13726373
]
] |
[
[
-2.2234052350000004,
-1.2836836109448737,
-5.13726373
],
[
-2.223405235,
1.2836836109448737,
-2.568631865
],
[
0,
0,
-2.568631865
]
] |
[
true,
true,
true
] |
HgKP
|
HgKP
|
ABC
|
[
"Hg",
"K",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
19,
80,
15
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003159561"
] | null |
data/MD/9879/MD_6711678938845846967269879.json
| null | null | null |
{"alex_mp_file_key": "454242", "alex_mp_id": "alex<agm003159561>", "alex_mp_split": "test", "chemical_system": "Hg-K-P", "dft_bulk_modulus": NaN, "dft_mag_density": 3.4100560881498404e-09, "hhi_score": 3921.136705889723, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.788259506225582, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "6711678938845846967269879888171904219098517831907052697065570145596938210784565607324082807430657027315425303990746792490655303148393872825774742212109483", "id": "MD_6711678938845846967269879"}
|
PO_1002498666999834534576962
|
10024986669998345345769620242076803318245206594318567306683913179581207038271692000855323780395559692581860246792158502586263656381593411208791097497345816
| 2025-07-10T08:25:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0.4852
|
unknown
| null | null | null | null | null | 0.014624
|
CO_5367090550929208769227286
|
5367090550929208769227286342880580983684782353339990998387803880319249804906662817847907972997839924301577986046880984634794659637011175502163771600308222
|
4927502030656846754716381463540055777388531958074991518730907545236334582676164723113470308461125359372279439902199344538246397795775404390253106463580226
|
[
[
4.039641829713332,
0,
-1.4425437802820154
],
[
-2.633601104596184e-16,
4.300997,
2.633601104596184e-16
],
[
0,
0,
6.37749749
]
] |
[
[
0.5138182028885575,
1.07524925,
1.4388759178969293
],
[
3.5258236268247747,
3.22574775,
3.4960777918210555
],
[
1.4357412216239045,
1.07524925,
4.020592218245368
],
[
2.603900608089428,
3.22574775,
0.9143614914726166
]
] |
[
true,
true,
true
] |
Se2Sn2
|
SeSn
|
AB
|
[
"Se",
"Sn"
] |
[
0.5,
0.5
] |
[
50,
50,
34,
34
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_mp-2168"
] | null |
data/MD/8512/MD_1168744570296100677568512.json
| null | null | null |
{"alex_mp_file_key": "73854", "alex_mp_id": "mp-2168", "alex_mp_split": "test", "chemical_system": "Se-Sn", "dft_bulk_modulus": 28.15489205019248, "dft_mag_density": -2.0079282948852145e-05, "hhi_score": 1719.8360904537867, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.5142879486084, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "11687445702961006775685126438862237544584444810894493078636854069996919321152945091929586482997556537688231137500008068019477098929050880832360902513443311", "id": "MD_1168744570296100677568512"}
|
PO_1002556397372367808002577
|
10025563973723678080025771946146276017942497075939399404113657578912263333922054084759998370522931317947648349548361548698677408932422017855148661809103742
| 2025-07-10T08:25:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.071406
|
CO_1185672806825726531507686
|
11856728068257265315076869856175422340302407927165566260252225042356253539937636232845200550484076412935254794860919242257539922062007167716629664542353190
|
4327776938888223153614978314707865049236052434859721589827056843463415269102307779057884004033583911073603683847908509458012238319409989453761461085967542
|
[
[
4.338741944649288,
0,
-1.1794401227805824
],
[
1.0001344314828229,
-7.2612332279419265,
3.6791398938780744
],
[
-4.338741944649288,
0,
-7.390626407219417
]
] |
[
[
-0.5448455978006341,
-0.47067771241212963,
-2.004293731748026
],
[
1.544980029283457,
-6.790555515529797,
-2.8866329043739
],
[
1.8121218960329262,
-3.323937266791519,
-1.9039128029212717
],
[
0.1745097152167676,
-2.747696181385565,
0.6419594422611744
],
[
-1.409205304903224,
-2.018874221262207,
-5.183966559470161
],
[
2.4093397363860474,
-5.242359006679719,
0.2930399233482363
],
[
0.8256247162660553,
-4.513537046556363,
-5.5328860783831
],
[
-0.8119874645501036,
-3.9372959611504075,
-2.9870138332006544
],
[
2.259671095674866,
-1.1765856892873992,
-0.2575378448394192
],
[
-1.259536664192042,
-6.084647538654528,
-4.633388791282506
],
[
-0.1797971093505849,
-5.380923450284893,
-0.6614097133652639
],
[
1.1799315408334086,
-1.8803097776570334,
-4.229516922756662
]
] |
[
true,
true,
true
] |
Ce2Ga4Mg6
|
CeGa2Mg3
|
A3B2C
|
[
"Ce",
"Ga",
"Mg"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
58,
58,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003426340"
] | null |
data/MD/1414/MD_2213765347784743002931414.json
| null | null | null |
{"alex_mp_file_key": "17225", "alex_mp_id": "alex<agm003426340>", "alex_mp_split": "test", "chemical_system": "Ce-Ga-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0063997301589525, "hhi_score": 2087.411377196243, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.751121520996094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2213765347784743002931414343130582472033687107299830702010515364964615611217566599143724081577239292352340842628280715965190227492155378443021095087816460", "id": "MD_2213765347784743002931414"}
|
PO_1002539683472886680472456
|
10025396834728866804724568260224381566435788217269664906853189036070708501678347386689582418460525476000693921773492732228317102601418713571575991457197536
| 2025-07-10T08:25:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.057746
|
CO_1309567473055875041316016
|
13095674730558750413160164698149781172046383776095385854301401471310879479357241611973438075633293134907482076538775610871413176016984365068722442797416000
|
11396774268189707646884937255761864491738743040897984190303402106798202115001180908288173629082091050827068475030810755568551101809942291303754864058234331
|
[
[
6.231356382555943,
0,
0.32710154892819926
],
[
0.28821958861385294,
6.357445207630854,
0.2626044592928109
],
[
0,
0,
6.37178767
]
] |
[
[
0.6767165586274385,
0.6431785993166286,
0.7369015304468856
],
[
3.10390945286803,
3.0891779880659462,
3.3971620646919862
],
[
3.077798430454501,
6.211931869379215,
3.415580172977782
],
[
6.129404958520584,
2.9633804224666633,
3.398160686734931
],
[
2.9372469710287663,
2.9859250039386076,
6.50002815083602
]
] |
[
true,
true,
true
] |
I3InSn
|
I3InSn
|
A3BC
|
[
"I",
"In",
"Sn"
] |
[
0.6,
0.2,
0.2
] |
[
49,
50,
53,
53,
53
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002155084"
] | null |
data/MD/5774/MD_6030296562496468386835774.json
| null | null | null |
{"alex_mp_file_key": "152013", "alex_mp_id": "alex<agm002155084>", "alex_mp_split": "test", "chemical_system": "I-In-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.162301495021914e-05, "hhi_score": 3658.164902949152, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.710596084594728, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "6030296562496468386835774731964111351508214370141509549018983722071175144863276222388722781244880094248251985829585948892906457431436874581408982463976218", "id": "MD_6030296562496468386835774"}
|
PO_1002573179370167024574200
|
10025731793701670245742003887435393267028445476993249475818545544270647386141037114752840568766404587597368626682534181773338358670932136653409512557885512
| 2025-07-10T08:13:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.057871
|
CO_5700116826208540318583985
|
5700116826208540318583985431142182070532775623783330522062795746028910914964913824842727264281889843128358146009375622751708099167200213663361252453388520
|
3923918414047013685990583962789680466057997614936514606642361464812873524903582289512878057803339676071182802009353294593950259512527371927780548634426929
|
[
[
4.23034422,
0,
2.5903387541572534e-16
],
[
-2.5903387541572534e-16,
4.23034422,
2.5903387541572534e-16
],
[
0,
0,
10.21144876
]
] |
[
[
2.11517211,
0,
2.385480921306997
],
[
-1.2951693770786267e-16,
2.11517211,
7.825967838693003
],
[
2.11517211,
2.11517211,
5.10572438
],
[
0,
0,
5.10572438
],
[
2.11517211,
0,
8.898933876974738
],
[
-1.2951693770786267e-16,
2.11517211,
1.3125148830252615
],
[
2.11517211,
2.11517211,
2.5903387541572534e-16
],
[
0,
0,
0
],
[
2.11517211,
0,
6.455863243866994
],
[
-1.2951693770786267e-16,
2.11517211,
3.755585516133006
]
] |
[
true,
true,
true
] |
AlGa3Ho2Ir4
|
AlGa3Ho2Ir4
|
A4B3C2D
|
[
"Al",
"Ga",
"Ho",
"Ir"
] |
[
0.1,
0.3,
0.2,
0.4
] |
[
67,
67,
13,
31,
31,
31,
77,
77,
77,
77
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004533671"
] | null |
data/MD/0292/MD_1046916800648026511750292.json
| null | null | null |
{"alex_mp_file_key": "516491", "alex_mp_id": "alex<agm004533671>", "alex_mp_split": "test", "chemical_system": "Al-Ga-Ho-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001676296174303, "hhi_score": 6325.418478289237, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 139.00233459472656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "10469168006480265117502923724226854092328289097140701319230434333952227640165659491414625345959663093182496227309646201835572059518474382335997765406993030", "id": "MD_1046916800648026511750292"}
|
PO_1002582274997564984792746
|
10025822749975649847927463037129493254111103694009313770811319924951149298983907414676989814506932703021590186981806868705056037088109863076385220788969215
| 2025-07-10T08:16:54
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.020598
|
CO_2640838259676982104542422
|
264083825967698210454242261690921017536319633744556590782542345761580092462266323532958052440233085014762614400669572840032306094780850953159678393706882
|
8437705638484051506293702286849649600731717872274541977682622087222577965944027671473726608744721374214411088636748055348204385379286441072123052974583482
|
[
[
-3.3039004750000007,
-5.722523485850948,
-8.09222228282034e-16
],
[
-3.303900474999999,
5.722523485850948,
4.04611114141017e-16
],
[
0,
0,
-7.8703725
]
] |
[
[
-3.3039004749999994,
1.9075078286169833,
-7.8703725
],
[
-3.3039004750000003,
-1.9075078286169835,
-3.9351862500000006
],
[
0,
0,
-3.93518625
],
[
-4.536737391254302,
-0.16282456304949366,
-2.5229914604694
],
[
-2.0710635587456983,
-0.1628245630494933,
-5.3473810395306
],
[
-2.4093789035881135,
-3.847517549600222,
-5.3473810395306005
],
[
-5.431258962666189,
-1.7121813732012336,
-5.3473810395306005
],
[
-4.198422046411887,
-3.847517549600222,
-2.5229914604694
],
[
-1.1765419873338117,
-1.712181373201233,
-2.5229914604693997
]
] |
[
true,
true,
true
] |
Br6IrNiRb
|
Br6IrNiRb
|
A6BCD
|
[
"Br",
"Ir",
"Ni",
"Rb"
] |
[
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] |
[
37,
28,
77,
35,
35,
35,
35,
35,
35
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005095479"
] | null |
data/MD/7996/MD_4400265812048723659507996.json
| null | null | null |
{"alex_mp_file_key": "539766", "alex_mp_id": "alex<agm005095479>", "alex_mp_split": "test", "chemical_system": "Br-Ir-Ni-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0067713797036225, "hhi_score": 6935.562566514285, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.887445449829102, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "4400265812048723659507996620147328119365719992424296111667427953084727836249998422736935399120006377899668026083157557315331499321560636612614081639340970", "id": "MD_4400265812048723659507996"}
|
PO_1002563212541216205735365
|
1002563212541216205735365437445560745157919487140724576147615372881787574938026832037750898853796356602834241240038267256072269977188195367030192135341595
| 2025-07-10T08:16:57
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.001775
|
CO_1208147337662110787315956
|
12081473376621107873159565041782363072804734351165901520170110281743444900317815463810502211464511613570625504992638612431092537763216565261806134338385763
|
5969010310893832123091585464142574599298505837295313308077911166038785161703615626158239555206032256856664286682918916893349968147768262628734261118522934
|
[
[
-5.544820235650641,
0,
-1.2410167883337444
],
[
-2.772410117309742,
-7.0891873970146495,
-0.6205083936987967
],
[
-5.544820235650641,
0,
11.766524461666254
]
] |
[
[
-4.568234058549472,
0,
7.403170950167768
],
[
-6.52140641275181,
0,
3.1223367231647416
],
[
-9.293816530319344,
-3.5445936985073248,
9.005598954231907
],
[
-7.340644176117002,
-3.5445936985073248,
0.2788919312349346
],
[
-8.317230353218173,
-3.5445936985073248,
4.6422454427334205
],
[
0,
0,
0
],
[
-5.5448202353928515,
-3.5445936985073248,
5.262753836900292
],
[
-2.7724101178253204,
0,
-0.6205083941668721
],
[
-4.4632954521905495,
-1.2747674693013222,
0.2912948614206583
],
[
-12.230521612248996,
-5.8144199277133275,
8.979911150299923
],
[
-6.62634501892531,
-1.2747674693013222,
10.23421281208019
],
[
-4.4039390938571925,
-5.8144199277133275,
0.30457973546665523
],
[
-3.8539349010276225,
-2.2698262292060023,
4.350950581312762
],
[
-9.948759329580202,
-4.819361167808648,
5.567333572067211
],
[
-7.235705569943502,
-2.2698262292060023,
6.174557092319485
],
[
-6.685701376670723,
-4.819361167808648,
3.7171573135679683
]
] |
[
true,
true,
true
] |
Cs4Cu2S8Ti2
|
Cs2CuS4Ti
|
A4B2CD
|
[
"Cs",
"Cu",
"S",
"Ti"
] |
[
0.25,
0.125,
0.5,
0.125
] |
[
55,
55,
55,
55,
22,
22,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004767569"
] | null |
data/MD/8293/MD_2237048172119438876958293.json
| null | null | null |
{"alex_mp_file_key": "499099", "alex_mp_id": "alex<agm004767569>", "alex_mp_split": "test", "chemical_system": "Cs-Cu-S-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038304445656799, "hhi_score": 3748.9455322988665, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.06460952758789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fddd", "hash": "2237048172119438876958293781653290067990904422099396948899243816972327357747563088141774659097731504700502316477936724440481479926560050213358664295603340", "id": "MD_2237048172119438876958293"}
|
PO_1002589514751546406244081
|
10025895147515464062440813490469875214496766967227787438831176921678486746412408290625119927142988795815641224563712429647867391027549780877514773546966809
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.005281
|
CO_1022578504222760430025215
|
10225785042227604300252155695788170598821448737719042060254148114099972879298764221931547872208962548045415180708714959305248365799079644316702412664030562
|
12713964492019825605376141834706393554527131492391650307162517237207692856831856649913241316596385404373652328655780373464486644614607432319916621156538457
|
[
[
-3.5102506474150683,
0,
0.9881498935675972
],
[
-0.832362101004909,
5.509695904845847,
-2.9568384543234036
],
[
0.832362101004909,
-5.509695904845847,
-3.772049495676596
]
] |
[
[
-2.2821538230440024,
-2.289215782833175,
-1.3781127419465646
],
[
-2.1706504395799127,
2.7505060916620687,
-0.9820141734023586
],
[
-0.9503763210742882,
0.4508866255365683,
-3.376065903971398
],
[
-0.0009226733889639416,
0.006107497910521621,
-0.0032776554266174926
]
] |
[
true,
true,
true
] |
ErY3
|
ErY3
|
A3B
|
[
"Er",
"Y"
] |
[
0.25,
0.75
] |
[
39,
39,
39,
68
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001282024"
] | null |
data/MD/8420/MD_1062302056039197427508420.json
| null | null | null |
{"alex_mp_file_key": "90341", "alex_mp_id": "alex<agm001282024>", "alex_mp_split": "test", "chemical_system": "Er-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0087954511102633, "hhi_score": 2792.705112753212, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.9327392578125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "1062302056039197427508420517706362420932784425104650588523539374266008639770319529393843087916737554944584798286546928617691586564671762565890454845449021", "id": "MD_1062302056039197427508420"}
|
PO_1002685939472871894775836
|
10026859394728718947758360990010871888204631538113239741374821232077562478877375564597074408583110051297611046040774019948019757676182178194452397398574694
| 2025-07-10T08:07:36
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072012
|
CO_3156051939698959487716806
|
3156051939698959487716806942793148848609365420223621098088189325803031489350056920423255456537455078284093779830284628486930758476484027806731952012663000
|
4199542438806605949959421437017989403155800515820631859439637973473655598869621692237408531582833523232304097206511235926848300104681027350766479001685899
|
[
[
3.08135471,
0,
1.8867855913195603e-16
],
[
-1.8867855913195603e-16,
3.08135471,
1.8867855913195603e-16
],
[
0,
0,
5.88583954
]
] |
[
[
1.540677355,
1.540677355,
1.8867855913195603e-16
],
[
1.540677355,
1.540677355,
2.94291977
],
[
0,
0,
4.56167867532804
],
[
0,
0,
1.32416086467196
]
] |
[
true,
true,
true
] |
BeNbOs2
|
BeNbOs2
|
A2BC
|
[
"Be",
"Nb",
"Os"
] |
[
0.25,
0.25,
0.5
] |
[
4,
41,
76,
76
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001149381"
] | null |
data/MD/8882/MD_2241466542435530406318882.json
| null | null | null |
{"alex_mp_file_key": "518298", "alex_mp_id": "alex<agm001149381>", "alex_mp_split": "test", "chemical_system": "Be-Nb-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 2.005920905001131e-06, "hhi_score": 8946.93755482442, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 285.6546630859375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "2241466542435530406318882927322766931686796735280775372228744007428669349487500929035952759819386850719662277301317071644632867025365632892486115630690632", "id": "MD_2241466542435530406318882"}
|
PO_1002653940213861255191111
|
10026539402138612551911115451377170989748816703443942382174607132441170341797164676910662645381865952476412643708734809477338375766223561136717169194536810
| 2025-07-10T08:13:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.084932
|
CO_3343634969770137464359443
|
3343634969770137464359443493972611714424705525139478582547742324725531797176875892532077227003644453328529805152395566383987441580505757809551249217077346
|
7633237123431265546332962425597433283330126574961936291213395346388020206197039600049162501493031806133988084453360726548746661145722761731973555751842955
|
[
[
3.05001382,
0,
1.867594831009096e-16
],
[
-1.525006908492837,
2.658841178599341,
1.8768568714904511e-16
],
[
0,
0,
3.18618858
]
] |
[
[
1.52500691,
0,
9.33797415504548e-17
]
] |
[
true,
true,
true
] |
Cd
|
Cd
|
A
|
[
"Cd"
] |
[
1
] |
[
48
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004448058"
] | null |
data/MD/1777/MD_8320886780494827217671777.json
| null | null | null |
{"alex_mp_file_key": "38954", "alex_mp_id": "alex<agm004448058>", "alex_mp_split": "test", "chemical_system": "Cd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1300.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.95405197143555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "8320886780494827217671777890601608679901189660478857424555963304159233967262666654414420693009560502130161853041507900755416092642221245945750265519217820", "id": "MD_8320886780494827217671777"}
|
PO_1002691180882435769838177
|
10026911808824357698381774643272179487616557950390013960727980275282073538496928012209264358148301078218573355567371551251569429414078461934550178682474103
| 2025-07-10T08:16:57
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.034188
|
CO_9946072426193468801028308
|
9946072426193468801028308572041842002648119057196528486579527672383700781346650374342919962672123559615193056140905522346504938831509457998647137274385922
|
7958373646198447608145231509973702522619818890205106259668344017041341260291748724963217845158727889707878357949735132823754514947844491125357978719455600
|
[
[
3.70057313,
0,
2.265947519332601e-16
],
[
-3.329533602687717e-16,
5.43754102,
3.329533602687717e-16
],
[
0,
0,
5.43754102
]
] |
[
[
-1.6647668013438586e-16,
2.71877051,
1.6647668013438586e-16
],
[
0,
0,
2.71877051
],
[
1.8502865649999998,
2.71877051,
2.7187705100000006
],
[
1.850286565,
0,
1.1329737596663006e-16
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CCdCoPr2
|
CCdCoPr2
|
A2BCD
|
[
"C",
"Cd",
"Co",
"Pr"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
59,
59,
48,
27,
6
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004993016"
] | null |
data/MD/2367/MD_5313590732773524349742367.json
| null | null | null |
{"alex_mp_file_key": "507296", "alex_mp_id": "alex<agm004993016>", "alex_mp_split": "test", "chemical_system": "C-Cd-Co-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3394044540507303e-05, "hhi_score": 2547.2111481691127, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.62179565429688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5313590732773524349742367767351417605942002166788518117674482995109356521668165240541529481673707949823047254054975018983667870432940213015877202126185338", "id": "MD_5313590732773524349742367"}
|
PO_1002655840150548316536387
|
10026558401505483165363874030605907356038404475128175368941106285098846377186155452857432661506231628411312642926762695104510592202038732110745506293244924
| 2025-07-10T08:21:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.093947
|
CO_1111801004094054325362318
|
11118010040940543253623182459383742198071785727482710927971550814636863718796871857564767404833314651068263365382066615643673329378695146053196131428529739
|
8281389404460934729373417365426212609786537369013581812545054768914806855515730119628906810603460506841150363116802774493328484759115183847864413053051851
|
[
[
-2.3327839088508604,
-4.533139713796652,
-2.7173249577118423
],
[
0,
0,
5.77711791
],
[
-3.238078512563323,
4.533139713796652,
-1.529896476144079
]
] |
[
[
-2.917324755271787,
2.934676227394903,
2.1236107169279603
],
[
-2.6535376661423955,
-2.934676227394904,
-0.5937142407838818
],
[
-3.1292432017100853,
-0.668106370496578,
2.401573268232925
],
[
-2.441619219704098,
0.6681063704965767,
-0.8716767920888469
],
[
-4.987666444201468,
1.133284928449163,
0.7649482380720396
],
[
-3.821274489776038,
3.3998547853474888,
-0.7649482380720393
]
] |
[
true,
true,
true
] |
Pb2Zr4
|
PbZr2
|
A2B
|
[
"Pb",
"Zr"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
40,
40,
40,
40,
82,
82
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005445805"
] | null |
data/MD/3869/MD_1923533447541126336203869.json
| null | null | null |
{"alex_mp_file_key": "94829", "alex_mp_id": "alex<agm005445805>", "alex_mp_split": "test", "chemical_system": "Pb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.4339331726886e-06, "hhi_score": 2174.5903995400977, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.12968444824219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mcm", "hash": "1923533447541126336203869150349988045414088521597504848180731704673929654847792273029722248568158143965633786095737153191130067917083112023660557249193220", "id": "MD_1923533447541126336203869"}
|
PO_1002646647429807472429459
|
10026466474298074724294590970049550558309389755157163962069013316641722661678729792767956157996364901468496869348099394934677194087784268597090824434108195
| 2025-07-10T08:24:20
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.025469
|
CO_9307201426531426272558122
|
9307201426531426272558122638856836007061933021208569393199688268821900465695074577109418689638453359770518015598689759432620052060692040353570701106461776
|
13295992466543522745814541468074749573990213926847979044684934695391909455511532070213283899085927869431612426784218303907169978834710820244877691299939504
|
[
[
3.6662326465644135,
0,
-1.3039603788610326
],
[
-2.8147402598080144e-16,
4.59681969,
2.8147402598080144e-16
],
[
0,
0,
5.80599485
]
] |
[
[
1.6322747095414174,
2.298409845,
4.58932566155439
],
[
2.6349960842448543,
0,
1.6025958557197961
],
[
0.6380916607108912,
2.298409845,
1.7940671480152244
],
[
3.640847688381928,
0,
4.430661779199695
]
] |
[
true,
true,
true
] |
LaPt2Sm
|
LaPt2Sm
|
A2BC
|
[
"La",
"Pt",
"Sm"
] |
[
0.25,
0.5,
0.25
] |
[
57,
62,
78,
78
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003629907"
] | null |
data/MD/5048/MD_1843755902215939804105048.json
| null | null | null |
{"alex_mp_file_key": "450148", "alex_mp_id": "alex<agm003629907>", "alex_mp_split": "test", "chemical_system": "La-Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.183988697004317e-06, "hhi_score": 6545.529405550185, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 102.75537872314452, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1843755902215939804105048344001287071672461597159272220385335701726547418850466610723961846117836892419615544946347171599072502304762145549274737227785420", "id": "MD_1843755902215939804105048"}
|
PO_1002613303704376280378200
|
1002613303704376280378200477210628265918479037437850827408939287493805722816477920925930798902123970063332790349102450632113970812630282486291296665476728
| 2025-07-10T08:24:22
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.041957
|
CO_1591883727485547466698649
|
1591883727485547466698649854192168037701137939191044144109711942392644225331514811370393031207485385722630447910672882508480976607503060904208761714309832
|
12145671393654270204040044845948180162958936973057944837860410311631930751266716535829848444801312720294477891721197477846630478271010260997302788488071722
|
[
[
4.33826251,
0,
2.656419648366231e-16
],
[
-2.656419648366231e-16,
4.33826251,
2.656419648366231e-16
],
[
0,
0,
7.04080493
]
] |
[
[
0,
0,
0
],
[
2.169131255,
0,
4.850409600972359
],
[
-1.3282098241831156e-16,
2.169131255,
4.850409600972359
],
[
2.169131255,
2.169131255,
2.656419648366231e-16
],
[
-1.3282098241831156e-16,
2.169131255,
2.190395329027641
],
[
2.169131255,
0,
2.190395329027641
],
[
0,
0,
3.520402465
]
] |
[
true,
true,
true
] |
Al5OsSm
|
Al5OsSm
|
A5BC
|
[
"Al",
"Os",
"Sm"
] |
[
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] |
[
62,
13,
13,
13,
13,
13,
76
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002249290"
] | null |
data/MD/8478/MD_9546077530456338624868478.json
| null | null | null |
{"alex_mp_file_key": "240337", "alex_mp_id": "alex<agm002249290>", "alex_mp_split": "test", "chemical_system": "Al-Os-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.207441268937674e-08, "hhi_score": 4904.580458185314, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.95030212402344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9546077530456338624868478834550121619999609288818351860439078847124937056118993153920592997013920565998562530064390877225169545016183667536137908257710984", "id": "MD_9546077530456338624868478"}
|
PO_1002631535790834584102131
|
10026315357908345841021319542083808671892560313756166133363685379562615213718749198887468894590596268036944915738077896974588216384696945057435778226071021
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.023325
|
CO_1003304264532548618825439
|
10033042645325486188254392326985372453309444845993124728003137112133952532512589905269709894335986481360601712231560161793645857621772891569379267260465489
|
4159554220671689259215918486561703080894567925906543018817995055559000384434395465730362553022945717872694988550828895953438279139323768395560708662556959
|
[
[
3.45337867,
0,
2.114584567229622e-16
],
[
-2.114584567229622e-16,
3.45337867,
2.114584567229622e-16
],
[
0,
0,
15.08833055
]
] |
[
[
0,
0,
3.3197702469544033
],
[
0,
0,
6.133624545834754
],
[
0,
0,
8.954706004165248
],
[
0,
0,
11.768560303045597
],
[
0,
0,
0
],
[
1.726689335,
1.726689335,
1.902380773669206
],
[
1.726689335,
1.726689335,
4.730415387367057
],
[
1.726689335,
1.726689335,
7.544165275
],
[
1.726689335,
1.726689335,
10.357915162632944
],
[
1.726689335,
1.726689335,
13.185949776330794
]
] |
[
true,
true,
true
] |
Ag5DyLi4
|
Ag5DyLi4
|
A5B4C
|
[
"Ag",
"Dy",
"Li"
] |
[
0.5,
0.1,
0.4
] |
[
3,
3,
3,
3,
66,
47,
47,
47,
47,
47
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003643475"
] | null |
data/MD/4098/MD_7332063053509712026564098.json
| null | null | null |
{"alex_mp_file_key": "305100", "alex_mp_id": "alex<agm003643475>", "alex_mp_split": "test", "chemical_system": "Ag-Dy-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -2.1618223739476906e-07, "hhi_score": 1885.1792408220888, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.43376159667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7332063053509712026564098074726939600589931207933651167798770566181698390724458862050951392999104686954681842557830369314025507308522744747087740155536396", "id": "MD_7332063053509712026564098"}
|
PO_1002732120270409836222768
|
10027321202704098362227687897870598739144187165653100902144316453683915073772685842704476154923806023285173604932020721000436939938597539340349776749528927
| 2025-07-10T08:13:06
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.087931
|
CO_5537416177290825528803588
|
5537416177290825528803588021292611478447969598743454498024581447634461596196372494530935792288641999002918111894146917308286237131864807246691466246585565
|
1121193418897070949412760060563350760567942677823073819390375833913537007403921300621838082512746244282570193948082881318331453284099041845453636138307638
|
[
[
3.03406433,
0,
1.8578285850708294e-16
],
[
-1.5170321654757088,
5.189711591576134,
3.3107671641234545e-16
],
[
0,
0,
10.4067734
]
] |
[
[
-1.5292348296328396e-8,
1.3312408929006727,
4.40486144821258
],
[
1.5170321798166397,
3.858470698675461,
9.608248148212581
],
[
-1.5292348296328396e-8,
1.3312408929006727,
0.7985252517874202
],
[
1.5170321798166397,
3.858470698675461,
6.00191195178742
],
[
1.5170321648779967,
1.3309868565182652,
7.805080050000001
],
[
-3.5370553291469326e-10,
3.858724735057869,
2.6016933500000006
],
[
1.5170321647400193,
2.8362414258373976,
1.2864121680909983
],
[
1.5170321647400193,
2.8362414258373976,
3.916974531909003
],
[
-2.1572802689543896e-10,
2.3534701657387367,
9.120361231909003
],
[
-2.1572802689543896e-10,
2.3534701657387367,
6.489798868090999
],
[
1.5170321493724757,
4.987818161722336,
7.805080050000001
],
[
1.5151815330712394e-8,
0.20189342985379746,
2.60169335
],
[
1.517032165,
0,
9.289142925354147e-17
],
[
1.517032165,
0,
5.2033867
]
] |
[
true,
true,
true
] |
Hf4N8Nb2
|
Hf2N4Nb
|
A4B2C
|
[
"Hf",
"N",
"Nb"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
72,
72,
72,
72,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003454756"
] | null |
data/MD/7451/MD_1096741219088705848627451.json
| null | null | null |
{"alex_mp_file_key": "130516", "alex_mp_id": "alex<agm003454756>", "alex_mp_split": "test", "chemical_system": "Hf-N-Nb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006761549736687, "hhi_score": 3506.0117311037443, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 227.8849334716797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "10967412190887058486274515525646127481182031625346234880008447164397754124628000687069576409197092978924323069646674138487950435026484645661533971555917295", "id": "MD_1096741219088705848627451"}
|
PO_1002791876465236360099715
|
10027918764652363600997157825944244443428617763503238941507253635364580168220270943902915213200444974275695848934255559733235342562147540783843216198430499
| 2025-07-10T08:13:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.077657
|
CO_1244472746937513157476648
|
12444727469375131574766482505906493917032781991220439481218449075979597282995187716954522869526602611936720856138466545960286029794481023966237294166808909
|
728553636527355654075503768677536123303731554805177577157155629412496734974991989580157945193296051406011337848940457081606901699146363779084137387133079
|
[
[
2.92982914,
0,
1.794002939174821e-16
],
[
-1.794002939174821e-16,
2.92982914,
1.794002939174821e-16
],
[
0,
0,
6.05488193
]
] |
[
[
0,
0,
4.636571128414336
],
[
0,
0,
1.4183108015856636
],
[
1.46491457,
1.46491457,
1.794002939174821e-16
],
[
1.46491457,
1.46491457,
3.027440965
]
] |
[
true,
true,
true
] |
CoCuGa2
|
CoCuGa2
|
A2BC
|
[
"Co",
"Cu",
"Ga"
] |
[
0.25,
0.25,
0.5
] |
[
31,
31,
27,
29
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001129782"
] | null |
data/MD/4200/MD_8542714702219297276304200.json
| null | null | null |
{"alex_mp_file_key": "332599", "alex_mp_id": "alex<agm001129782>", "alex_mp_split": "test", "chemical_system": "Co-Cu-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0094669397614074, "hhi_score": 1982.9555782138489, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.26602172851562, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8542714702219297276304200887835737946009614521832750216141725300951695964746415332446052426185903897792467045603316477425163983929368715133271876233353227", "id": "MD_8542714702219297276304200"}
|
PO_1002714520531740367349739
|
10027145205317403673497392135026165598736097368378613139518968877863127106327600143679676598886889085881139018892453794722441985254612783068905640901567240
| 2025-07-10T08:16:55
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.053223
|
CO_1226962924051495466633885
|
12269629240514954666338852721012620717580227906807756754538403220703619311584288152684801175007277030033418486926407115057117306805634469646023655400791905
|
7067951905761269211048595175274148583480884773495136211859520096712022205932470956588207350077331946006027291389901796922020428093418023151580101138105995
|
[
[
3.99631679,
0,
2.4470382826261626e-16
],
[
-1.9742501042821232,
5.454480903901491,
3.5519521051321926e-16
],
[
0,
0,
6.81821587
]
] |
[
[
0.00995097675986088,
0.672929290814381,
1.7045539675
],
[
2.012115708958016,
4.78155161308711,
5.1136619025000005
],
[
0.012759899843614145,
3.66523362406838,
0.35436811070909546
],
[
0.012759899843614145,
3.66523362406838,
3.0547398242909054
],
[
2.0093067858742626,
1.789247279833111,
6.463847759290905
],
[
2.0093067858742626,
1.789247279833111,
3.763476045709096
],
[
2.008613382472198,
3.1416706019537632,
1.7045539675000005
],
[
0.013453303245678927,
2.312810301947727,
5.1136619025000005
]
] |
[
true,
true,
true
] |
Ca2Ir2Si4
|
CaIrSi2
|
A2BC
|
[
"Ca",
"Ir",
"Si"
] |
[
0.25,
0.25,
0.5
] |
[
20,
20,
14,
14,
14,
14,
77,
77
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002185948"
] | null |
data/MD/5335/MD_9383375946114667764975335.json
| null | null | null |
{"alex_mp_file_key": "17522", "alex_mp_id": "alex<agm002185948>", "alex_mp_split": "test", "chemical_system": "Ca-Ir-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 3.2946595759670525e-05, "hhi_score": 6466.837339582482, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 106.5921401977539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "9383375946114667764975335926633043333477378351969742215967638768988776539723126396220626087123848151650762935437384763221653475002722352413326290850501966", "id": "MD_9383375946114667764975335"}
|
PO_1002727584888529950319992
|
10027275848885299503199926099399037223555789762607647775057113311873441716553346576481129133266101272472898612092740418819649140550343574426052467170192554
| 2025-07-10T08:23:33
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.012915
|
CO_1667832918903784308635285
|
1667832918903784308635285542150170180858551266004555999486361935361744418011934433808475221469177482435736983937128115644646086782790551616481119982807712
|
3047417942770746378355552186011511084113105011484744366655373758792907641593847853459365166811157861106301434324969072064910718140602223640540264130651729
|
[
[
3.3975551,
0,
2.0804024890708827e-16
],
[
-4.102782529293473e-16,
6.70035235,
4.102782529293473e-16
],
[
0,
0,
6.70035235
]
] |
[
[
1.6987775499999995,
5.5470749728485345,
4.503453552151466
],
[
1.6987775499999997,
2.1968987978485353,
5.547074972848535
],
[
1.69877755,
1.153277377151465,
2.1968987978485353
],
[
1.6987775499999997,
4.503453552151465,
1.1532773771514653
],
[
-2.0513912646467366e-16,
3.350176175,
3.350176175
],
[
0,
0,
0
],
[
-5.2130701523623196e-17,
0.851358964232277,
4.201535139232277
],
[
-2.5726982798829683e-16,
4.201535139232277,
5.848993385767724
],
[
-1.5300842494105045e-16,
2.498817210767723,
0.8513589642322771
],
[
-3.581475514057241e-16,
5.848993385767724,
2.4988172107677236
]
] |
[
true,
true,
true
] |
Si4Ti6
|
Si2Ti3
|
A3B2
|
[
"Si",
"Ti"
] |
[
0.4,
0.6
] |
[
22,
22,
22,
22,
22,
22,
14,
14,
14,
14
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002186619"
] | null |
data/MD/0381/MD_2385624398186563185880381.json
| null | null | null |
{"alex_mp_file_key": "21298", "alex_mp_id": "alex<agm002186619>", "alex_mp_split": "test", "chemical_system": "Si-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": -1.693411929036887e-06, "hhi_score": 1431.294675930561, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 140.18099975585938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "2385624398186563185880381314645058893374180886327230232814785686323860783121415470440723503242332839196697923165534402994114212044937408696616669806983103", "id": "MD_2385624398186563185880381"}
|
PO_1002713420695413506590763
|
1002713420695413506590763779715708103111718941333353833941755604818803309673578099273411841271146829448182768796231877909134813267666781978457879065710976
| 2025-07-10T08:25:06
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.055394
|
CO_1032320723881942813505894
|
10323207238819428135058948076701650907533576259410616919000562000552920804110669696481947200386759994267493499741072238290444356203966681627480542347865864
|
12963545838236227355442475378043177482816131507500140170445866400332945558771918582347326256985860128864331763713185274929217183364050949405764195786250707
|
[
[
0.20540133755795767,
-3.2633379548483186,
0.8123933784963668
],
[
-3.269795760750846,
0,
0.8123933784963668
],
[
0,
0,
-6.93492723
]
] |
[
[
-1.150406669994548,
-1.2250922143998328,
-4.598064294388739
],
[
-1.9139877531983402,
-2.038245740448486,
-0.7120761786185279
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
RuYb2
|
RuYb2
|
A2B
|
[
"Ru",
"Yb"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
70,
70,
44
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002352454"
] | null |
data/MD/4484/MD_6076666563382142560344484.json
| null | null | null |
{"alex_mp_file_key": "41546", "alex_mp_id": "alex<agm002352454>", "alex_mp_split": "test", "chemical_system": "Ru-Yb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.9293724397850287e-05, "hhi_score": 4207.554511908756, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.69278335571289, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "607666656338214256034448492108673112291693751429604767583558069299283881610557113954587422431026625924202094184488070522039769384696648975119133081567874", "id": "MD_6076666563382142560344484"}
|
PO_1002797275442219654175420
|
10027972754422196541754206458626308063581569752677700226952210522570880121955997205505241434552285613846479380139553728361370426658350293367753271965420415
| 2025-07-10T08:25:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.015808
|
CO_7404748928601529372808223
|
7404748928601529372808223705876670588026300552927407750400579980168613961387436767825672874059287191730649012541034553248631635399014577730696304302854861
|
12147118815829541953614642164284375688348877034694662545915980760564403295810321490780305603149000232525404114758974354323168328561543299555925338022077916
|
[
[
5.84865368,
0,
3.5812675042666943e-16
],
[
-3.6906276612868993e-16,
6.02725237,
3.6906276612868993e-16
],
[
0,
0,
6.02725237
]
] |
[
[
2.92432684,
0,
3.013626185
],
[
2.92432684,
3.013626185,
3.635947582776797e-16
],
[
0,
0,
0
],
[
4.345169287804653,
1.5429418897463487,
4.484310480253652
],
[
1.5034843921953474,
1.5429418897463487,
1.542941889746349
],
[
4.345169287804653,
4.484310480253651,
1.5429418897463494
],
[
1.5034843921953471,
4.484310480253651,
4.484310480253652
]
] |
[
true,
true,
true
] |
Br4CdLi2
|
Br4CdLi2
|
A4B2C
|
[
"Br",
"Cd",
"Li"
] |
[
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
] |
[
3,
3,
48,
35,
35,
35,
35
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003450190"
] | null |
data/MD/7664/MD_7260459249240452866347664.json
| null | null | null |
{"alex_mp_file_key": "487795", "alex_mp_id": "alex<agm003450190>", "alex_mp_split": "test", "chemical_system": "Br-Cd-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5404.217228178844, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.700931549072266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-42m", "hash": "7260459249240452866347664119595355696615509102189581176487410500242592667160327878937992615105689257246461368490145882760607725204337347602315652458091342", "id": "MD_7260459249240452866347664"}
|
PO_1002733787173856031790415
|
1002733787173856031790415948174820729353726445999885444435219019550603217625764472713324527108600686530802242849020810084241355537775873467999836841201517
| 2025-07-10T08:25:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.069668
|
CO_6039086435639029574500794
|
6039086435639029574500794209495300420505403474582590222632572634509370498554368378057818965253217030620093176108808430562467202103670433446242134685925371
|
12860567744587643610574596306025726431978383841904945994140274097487785838423105232323325166181361460628263512403446862319759210934003890637465265252287602
|
[
[
2.988837490482085,
-8.007412889764554,
2.2927479337367753
],
[
-8.54703520126592,
0,
2.2927479337367753
],
[
0,
0,
-8.84920922
]
] |
[
[
0,
0,
0
],
[
-3.9276712941899286,
-0.9265589651188142,
-6.4135698646862735
],
[
-2.956411104475121,
-1.2050464558621976,
-2.267873537001332
],
[
-0.0951291480562567,
-3.1911524602625834,
-2.2678735370013308
],
[
-3.343118190897204,
-4.816260429501971,
-4.759417553859917
],
[
-5.463068562727579,
-4.816260429501971,
-1.9958398155251178
],
[
-2.6017866063087145,
-6.802366433902357,
-1.9958398155251182
],
[
1.6539910912572913,
-7.08085392464574,
-2.1318566762632245
],
[
-6.063616363243115,
-4.003706444882277,
2.1498565121598237
],
[
-1.630526416593907,
-7.08085392464574,
2.1498565121598237
],
[
-7.212188802041126,
-0.9265589651188142,
-2.131856676263225
],
[
0.5054186524592796,
-4.003706444882277,
-6.4135698646862735
],
[
-2.2150795198866318,
-3.1911524602625834,
0.4957042013334671
],
[
-5.302809875516621,
-2.2814718403293304,
-4.067804430253139
],
[
-0.2830747743599879,
-5.76582821511475,
-4.067804430253139
],
[
-4.00224312486601,
-5.76582821511475,
0.7805217358464671
],
[
-5.275122936423847,
-2.241584674649804,
-0.19590892227331141
],
[
-0.2553878352672146,
-5.725941049435224,
-0.19590892227331141
],
[
-1.555954585917826,
-2.241584674649804,
-5.0442350883729175
]
] |
[
true,
true,
true
] |
Cd6RbTl12
|
Cd6RbTl12
|
A12B6C
|
[
"Cd",
"Rb",
"Tl"
] |
[
0.3157894736842105,
0.05263157894736842,
0.631578947368421
] |
[
37,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
48,
48,
48,
48,
48,
48
] | 19
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003684170"
] | null |
data/MD/8505/MD_1668067597367724474278505.json
| null | null | null |
{"alex_mp_file_key": "186976", "alex_mp_id": "alex<agm003684170>", "alex_mp_split": "test", "chemical_system": "Cd-Rb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -9.531341282979376e-05, "hhi_score": 5394.966477235693, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.24355125427246, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "166806759736772447427850516886592757507889971634994166774837966082023849468677313801587945981709313918256284780474574674595573858427258583226948323169871", "id": "MD_1668067597367724474278505"}
|
PO_1002884119945763425009526
|
10028841199457634250095260954566524708975553823436848751249238389295760940145019655316539317095045693400676131444352089927740754181605208465514810928889247
| 2025-07-10T08:13:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.000485
|
CO_6733686479775580152118345
|
673368647977558015211834569007085649639687702015622116702541982409250305772134190249550960320113149895624483077038316266571876981115578423326065766259291
|
12162931535188332894829778223828327833630618479480126151300506026512825136711382863785652135734802962020159519487747772645292600344915820425102264329352981
|
[
[
4.04449665,
0,
2.4765399382923463e-16
],
[
-4.1044111920215566e-16,
6.703012158083796,
-2.036282532606691
],
[
0,
0,
8.0241224
]
] |
[
[
2.022248325,
0,
4.0120612
],
[
-2.0522055960107783e-16,
3.351506079041898,
2.993919933696654
],
[
2.022248325,
3.351506079041898,
-1.0181412663033453
],
[
0,
0,
0
],
[
2.022248325,
1.527965094489639,
1.0597836411119022
],
[
2.0222483249999996,
5.175047063594157,
4.928056226281407
],
[
-1.0998831600197137e-16,
1.796245514683083,
5.948392430247014
],
[
-3.004528032001843e-16,
4.906766643400713,
0.039447437146294305
]
] |
[
true,
true,
true
] |
HoRb2S4Tm
|
HoRb2S4Tm
|
A4B2CD
|
[
"Ho",
"Rb",
"S",
"Tm"
] |
[
0.125,
0.25,
0.5,
0.125
] |
[
37,
37,
67,
69,
16,
16,
16,
16
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004827410"
] | null |
data/MD/3011/MD_1088691247307186642103011.json
| null | null | null |
{"alex_mp_file_key": "283018", "alex_mp_id": "alex<agm004827410>", "alex_mp_split": "test", "chemical_system": "Ho-Rb-S-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.1001701435839e-05, "hhi_score": 3457.576206860476, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.971519470214844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "10886912473071866421030118849971457960520454863962440578165025712170379309682344577882355617119441970023767883724655622115765140189900053424079050161298917", "id": "MD_1088691247307186642103011"}
|
PO_1002853380054955330726245
|
10028533800549553307262453697298729573434542291050668215679685503621498258737427982565785365514095950229158818321379031602857638121090265074235705210738210
| 2025-07-10T08:21:12
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.044721
|
CO_8107824062805740858531365
|
8107824062805740858531365425795471226666568013353671972990606449119787036818771331015843079168628253821855156132677628023412441128263605439077598250706820
|
6586047463420196043240336133257268347551725684069565785885646798029163748603307203813798773802171794460797560437042159341484632128193267229638014885144467
|
[
[
-3.391953515000001,
-5.875035824891842,
-8.307890030002727e-16
],
[
-3.391953514999999,
5.875035824891842,
4.1539450150013636e-16
],
[
0,
0,
-12.4627361
]
] |
[
[
-3.391953515000001,
-1.9583452749639476,
-3.115684025000002
],
[
-3.391953515000001,
1.9583452749639465,
-9.347052075
],
[
-3.391953515000001,
1.9583452749639465,
-3.1156840250000015
],
[
-3.391953515000001,
-1.9583452749639476,
-9.347052075
],
[
0,
0,
0
],
[
0,
0,
-6.23136805
],
[
-5.433981881398474,
2.0127854523468396,
-1.6683651704282692
],
[
-2.418085908400878,
0.1626767457229832,
-1.6683651704282692
],
[
-5.433981881398475,
-2.0127854523468383,
-7.89973322042827
],
[
-4.365821121599121,
-0.16267674572298385,
-10.794370929571732
],
[
-4.460114274799352,
3.699573626822018,
-4.563002879571731
],
[
-4.365821121599122,
0.162676745722983,
-4.563002879571732
],
[
-4.460114274799354,
-3.6995736268220174,
-10.794370929571732
],
[
-1.3499251486015251,
2.012785452346838,
-4.563002879571731
],
[
-2.4180859084008786,
-0.16267674572298388,
-7.89973322042827
],
[
-2.3237927552006465,
3.6995736268220174,
-1.668365170428269
],
[
-2.3237927552006474,
-3.6995736268220183,
-7.89973322042827
],
[
-1.3499251486015258,
-2.01278545234684,
-10.794370929571732
]
] |
[
true,
true,
true
] |
Ca2Cl12Pb2Zn2
|
CaCl6PbZn
|
A6BCD
|
[
"Ca",
"Cl",
"Pb",
"Zn"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
20,
20,
30,
30,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005090418"
] | null |
data/MD/1016/MD_1044763341331755817181016.json
| null | null | null |
{"alex_mp_file_key": "468844", "alex_mp_id": "alex<agm005090418>", "alex_mp_split": "test", "chemical_system": "Ca-Cl-Pb-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001278226091529, "hhi_score": 1668.1057469951754, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.121867179870604, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "10447633413317558171810161045527765113438096595236107321636441555507816543591835546447888353584124389028757108490022152096218470817754333474726715327613242", "id": "MD_1044763341331755817181016"}
|
PO_1002828500444406533530422
|
10028285004444065335304223969817269309882428545143133500681266816936287015297790918331546878685040129859806764864886773003113745976448229179372224102540788
| 2025-07-10T08:23:31
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.014083
|
CO_6221130161134666857590460
|
6221130161134666857590460354196858759394094347902421657419400590789418353106420251239388962716729003806856417035158777047839011865461991524766005723513541
|
9408411745931851188091654349643161544490807519597056223339216251701489999303425214509585044124197405225529647722280803995681724736673922232118103218649493
|
[
[
1.6178786631168525,
4.576051895307808,
2.8022480450000002
],
[
1.6178786631168525,
4.576051895307808,
-2.8022480449999994
],
[
-3.2357573262337045,
4.576051895307808,
0
]
] |
[
[
4.440892098500626e-16,
10.296116764442568,
5.551115123125783e-16
],
[
0,
0,
0
],
[
0.8088547488619182,
7.436024520876916,
1.4009775209722088
],
[
-2.245090900713757e-16,
5.1482378092160985,
9.574397242388471e-16
],
[
-1.6177094977238367,
7.436024520876916,
9.574397242388471e-16
],
[
0.8088547488619178,
7.436024520876915,
-1.4009775209722068
]
] |
[
true,
true,
true
] |
Ag4InTb
|
Ag4InTb
|
A4BC
|
[
"Ag",
"In",
"Tb"
] |
[
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
65,
49,
47,
47,
47,
47
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001169696"
] | null |
data/MD/8713/MD_6920872786498366596328713.json
| null | null | null |
{"alex_mp_file_key": "117915", "alex_mp_id": "alex<agm001169696>", "alex_mp_split": "test", "chemical_system": "Ag-In-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.8324434119002377e-06, "hhi_score": 1880.794285553444, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.56871032714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "6920872786498366596328713323448773326656922484424623525809784203805429517605987160397862478145105168127396923399685816139253061874386479084922276028930825", "id": "MD_6920872786498366596328713"}
|
PO_1002816411974414230404625
|
10028164119744142304046256407369959879806611437320400935939212081384300238977101078398422559887298981280167619258491670543576641172608057347552543259954906
| 2025-07-10T08:23:31
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.063782
|
CO_3953740224760466617977585
|
3953740224760466617977585715739550085872312038659762955165367298672022365462800529126398792146738177744806101441127707681140765632019376144970318819916409
|
8994500183701813589106725472879238828102451816242108036227562081218214146561796642484144708146933420974334837922527790042361954464195014135979729777162933
|
[
[
-1.9574295937012391,
-3.7433817675760004,
-1.1432516887776316
],
[
-4.224267708386605,
0,
-1.1432516887776316
],
[
0,
0,
-8.37587308
]
] |
[
[
0,
0,
0
],
[
-4.689344084243767,
-2.8396740068329938,
-7.800686795264186
],
[
-1.4923532178440755,
-0.9037077607430064,
-2.861689662291076
],
[
-3.0908486510439213,
-1.8716908837880002,
-5.3311882287776315
],
[
-2.4439902200089048,
-1.4799800091514388,
-7.721303461798014
],
[
-5.388539917303884,
-3.263078260638555,
-5.217187193900719
],
[
-0.7931573847839591,
-0.48030350693744545,
-5.4451892636545445
],
[
-3.737707082078938,
-2.2634017584245614,
-2.941072995757249
]
] |
[
true,
true,
true
] |
CuGa2Pd4Y
|
CuGa2Pd4Y
|
A4B2CD
|
[
"Cu",
"Ga",
"Pd",
"Y"
] |
[
0.125,
0.25,
0.5,
0.125
] |
[
39,
31,
31,
29,
46,
46,
46,
46
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004792271"
] | null |
data/MD/2455/MD_1205251975237209556052455.json
| null | null | null |
{"alex_mp_file_key": "313916", "alex_mp_id": "alex<agm004792271>", "alex_mp_split": "test", "chemical_system": "Cu-Ga-Pd-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003890067939523, "hhi_score": 5569.934481673313, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 124.74011993408205, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12052519752372095560524555957921318831124644424758754057654559546247651262721688403147996971402596566522655336322995122370070084059735951707075119634016359", "id": "MD_1205251975237209556052455"}
|
PO_1002995956458497034110160
|
10029959564584970341101607378834070009419883372952767103659804622216243303543576745008350470724575665430082756737133981752896135978615694189338838059498540
| 2025-07-10T08:07:32
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.061617
|
CO_1068714866522507124660097
|
10687148665225071246600978066692289206096970910558398101943378429366057590184285718549148867980961507575875838284943103027683441177237163911903174089931743
|
6587239528964936628681000085356711611650230996343535133058682717868753229494436327239325213585999535637062350951858623560613902121423911936364187040464307
|
[
[
-2.015291663581014,
-4.2006157261662365,
-1.7111279770833092
],
[
-4.659031333680235,
0,
-1.7111279770833092
],
[
0,
0,
-7.19833123
]
] |
[
[
-3.337161498630624,
-2.1003078630831182,
-5.310293592083309
],
[
-2.1358907489806254,
-1.3442646202802295,
-1.382762755183148
],
[
-4.538432248280624,
-2.8563511058860067,
-9.237824428983469
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ag2CsHg
|
Ag2CsHg
|
A2BC
|
[
"Ag",
"Cs",
"Hg"
] |
[
0.5,
0.25,
0.25
] |
[
55,
47,
47,
80
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001950324"
] | null |
data/MD/4681/MD_1326336189511978562984681.json
| null | null | null |
{"alex_mp_file_key": "327736", "alex_mp_id": "alex<agm001950324>", "alex_mp_split": "test", "chemical_system": "Ag-Cs-Hg", "dft_bulk_modulus": NaN, "dft_mag_density": 7.098385603201001e-10, "hhi_score": 3134.0000865670845, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.205474853515625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1326336189511978562984681778927762904213828023533809988203054605683898831982786570187455321023983862125196512087129603897908662716223309340948895310786443", "id": "MD_1326336189511978562984681"}
|
PO_1003098498564249789100090
|
10030984985642497891000905219113949864759123339856553823521296555428466237168513647588326480248645655490969348168349983057703653878900484732538724347289384
| 2025-07-10T08:21:11
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.038725
|
CO_8743697587013074257145218
|
8743697587013074257145218253791868250622571974853941430468831357416301313881364274310013308754249984539546378011338985332009158447209324033800485958221285
|
896183879938135198127895437587769480253689563866446396514326614733098413589901619008423604232920352242352890529657619398028524779010815957668497047904795
|
[
[
-2.146942424953145,
-4.167536136590942,
-1.3593436687308444
],
[
-4.688040019651607,
0,
-1.3593436687308444
],
[
0,
0,
-8.76361696
]
] |
[
[
-3.417491222302376,
-2.083768068295471,
-5.741152148730844
],
[
0,
0,
0
],
[
-5.15462716333407,
-3.1429627139430414,
-8.513816998832896
],
[
-1.680355281270682,
-1.0245734226479002,
-2.968487298628793
],
[
-2.6624349493360047,
-1.6233829351586746,
-8.345154528169825
],
[
-5.96154878678624,
-3.634972028142241,
-5.730943856557156
],
[
-0.8734336578185128,
-0.5325641084487011,
-5.7513604409045325
],
[
-4.172547495268748,
-2.544153201432268,
-3.137149769291863
]
] |
[
true,
true,
true
] |
Au4Cd2CeLi
|
Au4Cd2CeLi
|
A4B2CD
|
[
"Au",
"Cd",
"Ce",
"Li"
] |
[
0.5,
0.25,
0.125,
0.125
] |
[
3,
58,
48,
48,
79,
79,
79,
79
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004795006"
] | null |
data/MD/9707/MD_1053372476310390390719707.json
| null | null | null |
{"alex_mp_file_key": "305004", "alex_mp_id": "alex<agm004795006>", "alex_mp_split": "test", "chemical_system": "Au-Cd-Ce-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0032927762274835, "hhi_score": 1331.0221718031812, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.13370513916016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10533724763103903907197073211685035722281745417601865421648123275780502763762669157235685398232245384242478440727766778418049004657939561284023178019449301", "id": "MD_1053372476310390390719707"}
|
PO_1003033510956836396902163
|
10030335109568363969021635081841720495122387162803817222333267572089435288092907935283234063359339495510432438470647101102004080670275786479498442288170559
| 2025-07-10T08:24:22
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.069391
|
CO_1143594813571249883542187
|
11435948135712498835421876342930161553208217943071115414343408137193014652799573163183129476483983907110888952613203526944996149094698293134558209584259647
|
7866086310858495559302744340537114868405644304635615409241468751560131892179764205579196172806536376157767644751444398465558225161043381534852199515712264
|
[
[
3.780873665234054,
0,
-1.2390570570483723
],
[
-3.22356026149966e-16,
5.26447342,
3.22356026149966e-16
],
[
0,
0,
6.3880303
]
] |
[
[
1.4128541498173115,
1.316118355,
4.311200208036356
],
[
2.3680195154167425,
3.948355065,
0.8377730349152723
],
[
3.4192187696432255,
3.948355065,
4.045415128824876
],
[
0.3616548955908285,
1.316118355,
1.103558114126751
],
[
1.7477989121651472,
3.948355065,
3.2776469155001178
],
[
0.531149495948965,
3.948355065,
3.676363767369095
],
[
0,
0,
0
],
[
2.033074753068907,
1.316118355,
1.8713263274515097
],
[
3.2497241692850887,
1.316118355,
1.4726094755825325
],
[
-1.61178013074983e-16,
2.63223671,
1.61178013074983e-16
]
] |
[
true,
true,
true
] |
Mn2N6Nd2
|
MnN3Nd
|
A3BC
|
[
"Mn",
"N",
"Nd"
] |
[
0.2,
0.6,
0.2
] |
[
60,
60,
25,
25,
7,
7,
7,
7,
7,
7
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002163588"
] | null |
data/MD/0029/MD_9562161271580217663130029.json
| null | null | null |
{"alex_mp_file_key": "484720", "alex_mp_id": "alex<agm002163588>", "alex_mp_split": "test", "chemical_system": "Mn-N-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 6.2603555259768185e-06, "hhi_score": 2350.9468910145138, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.90869903564453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "9562161271580217663130029963208482140785239270651484803680356682373090578255850307978877940394573186117193058903768849110172525777153462709613087380900577", "id": "MD_9562161271580217663130029"}
|
PO_1003146375183017100674734
|
10031463751830171006747345047596987160637078577391010664783002172205517981534975250800694606048551824351149061309191299683190948836256183706635072825798818
| 2025-07-10T08:07:34
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.035246
|
CO_2960867592825294209585232
|
296086759282529420958523295677877600628307665072037156914034833669246679528923632231143851185544946204294981155697803099136634759018970596633346201929187
|
1180760432474862840812193803615272874290350558680411481338759750001881891849867064844830484114054201800756571918443840023811950635670419486186868597834430
|
[
[
-2.1515447248010737,
-4.227549496039029,
-1.4454672317438242
],
[
-4.743555569852553,
0,
-1.4454672317438242
],
[
0,
0,
-8.50614058
]
] |
[
[
0,
0,
0
],
[
-4.596107753450009,
-2.817982652392257,
-1.929343237645357
],
[
-2.298992541203617,
-1.4095668436467717,
-9.467731805842291
],
[
-3.4475501473268135,
-2.1137747480195146,
-5.698537521743824
],
[
-3.9407884546291023,
-3.881663909819624,
-4.079889054688848
],
[
-5.246846706096181,
-1.7514930761101666,
-4.079889054688849
],
[
-2.8566715626833443,
-1.7514930761101666,
-3.351549353160014
],
[
-2.954311840024525,
-0.34588558621940513,
-7.317185988798801
],
[
-4.038428731970283,
-2.4760564199288626,
-8.045525690327636
],
[
-1.6482535885574463,
-2.4760564199288626,
-7.317185988798801
],
[
-5.899416508350305,
-3.617072155736281,
-6.158446355008267
],
[
-0.9956837863033219,
-0.6104773403027484,
-5.2386286884793805
]
] |
[
true,
true,
true
] |
Ag2Cu9Ho
|
Ag2Cu9Ho
|
A9B2C
|
[
"Ag",
"Cu",
"Ho"
] |
[
0.16666666666666666,
0.75,
0.08333333333333333
] |
[
67,
29,
29,
29,
29,
29,
29,
29,
29,
29,
47,
47
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003538058"
] | null |
data/MD/3246/MD_1121114667581990980663246.json
| null | null | null |
{"alex_mp_file_key": "10241", "alex_mp_id": "alex<agm003538058>", "alex_mp_split": "test", "chemical_system": "Ag-Cu-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": -1.758717176806986e-07, "hhi_score": 1754.3772584437777, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 108.36397552490234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11211146675819909806632466734221785935967308897899311379321255058255432517396004491050041507151543819271234404920795691499530641338433740530618090261972964", "id": "MD_1121114667581990980663246"}
|
PO_1003134636687609538316567
|
10031346366876095383165670862799267275759585309985017675044264061231269625034341553754931835665314982672208423354303060864779806514285143252584380240145260
| 2025-07-10T08:21:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0
|
CO_8116023302050093733763164
|
8116023302050093733763164272876155010641634570667951301480576922098551969871259187582133295428229916599268675948094033961215803493476409695333986654504695
|
11442741544777388720701436635463437065820210657491539715876758449059639642274385353086128491870709271657183049220789007675552986980271796656308224214648865
|
[
[
-0.9366564223068086,
5.749518397685665,
-2.1807064467535007
],
[
5.8253143313279265,
0,
-2.1807064467535007
],
[
-4.888657909021118,
-5.749518397685665,
-4.348821866492999
]
] |
[
[
4.159658361497343,
1.4162616183467163,
-2.180706446753501
],
[
0.7289995475237749,
4.3332567793389485,
-2.1807064467535007
],
[
1.6904926884086837,
-1.4373795994214162,
-4.35511738
],
[
-1.6904926884086837,
1.437379599421416,
-4.35511738
],
[
-0.8064770065933038,
-0.9484923005478068,
-2.1543395126159237
],
[
0.8064770065933053,
0.9484923005478072,
-6.555895247384077
],
[
3.2714898727169324,
3.8475777117312466,
-4.354844566737486
],
[
-0.811101676975239,
-0.9539313449520178,
-6.550423881371187
],
[
0.8111016769752388,
0.953931344952018,
-2.159810878628814
],
[
-3.2714898727169324,
-3.847577711731247,
-4.355390193262515
],
[
1.6284070608370247,
1.9151588287506973,
-4.36027605677181
],
[
-1.6284070608370258,
-1.915158828750698,
-4.349958703228192
]
] |
[
true,
true,
true
] |
Au2Eu4Ge6
|
AuEu2Ge3
|
A3B2C
|
[
"Au",
"Eu",
"Ge"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
63,
63,
63,
63,
32,
32,
32,
32,
32,
32,
79,
79
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_mp-1102390"
] | null |
data/MD/6930/MD_1929049640327241463946930.json
| null | null | null |
{"alex_mp_file_key": "39870", "alex_mp_id": "mp-1102390", "alex_mp_split": "test", "chemical_system": "Au-Eu-Ge", "dft_bulk_modulus": NaN, "dft_mag_density": 0.096038772274989, "hhi_score": 2160.7677918392333, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.97430419921875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "1929049640327241463946930273417373505715174906828537723041742862923628638532811599028793764733381769690751217379939775111330788976641529330822244441040483", "id": "MD_1929049640327241463946930"}
|
PO_1003125594300368458900442
|
10031255943003684589004420122618998436167066570644767756591968477847620616800889245691395710993710332980816279160158384183753906988274299194672595026535012
| 2025-07-10T08:21:11
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_4683268175077884728337398
|
4683268175077884728337398610897744441180585816965468230403122184355371903492316178965557190354990086497379562474068332634086540632398933966639662239314183
|
1410436203913253803393433585963399300459255063017059039020539864122523135519689599094567068891876142289780298034372988576565461931360093073833771058848601
|
[
[
1.6476675669841823,
4.660307639022621,
2.8538439400000004
],
[
1.6476675669841823,
4.660307639022621,
-2.8538439399999995
],
[
-3.295335133968364,
4.660307639022621,
0
]
] |
[
[
1.1102230246251565e-16,
3.4952307292669658,
2.220446049250313e-16
],
[
2.220446049250313e-16,
10.485692187800897,
2.3827118722508095e-16
],
[
5.879002988838216e-16,
6.990461458533931,
-8.55725255100026e-16
],
[
0,
0,
0
],
[
-0.8463289603905587,
8.187351352547381,
-1.4658847593133957
],
[
0.8463289603905589,
5.793571564520481,
-1.465884759313396
],
[
-0.8463289603905585,
8.187351352547381,
1.4658847593133961
],
[
-1.6926579207811172,
5.793571564520481,
-7.852753954891398e-16
],
[
0.8463289603905592,
5.793571564520481,
1.465884759313396
],
[
1.6926579207811177,
8.187351352547381,
6.904796753266737e-16
]
] |
[
true,
true,
true
] |
O6RuScSr2
|
O6RuScSr2
|
A6B2CD
|
[
"O",
"Ru",
"Sc",
"Sr"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
38,
38,
21,
44,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002299515"
] | null |
data/MD/3187/MD_1236509646450034204523187.json
| null | null | null |
{"alex_mp_file_key": "572177", "alex_mp_id": "alex<agm002299515>", "alex_mp_split": "test", "chemical_system": "O-Ru-Sc-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0227871776560195, "hhi_score": 3797.56272835875, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.16481018066406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "12365096464500342045231873649835708152079063215786705277264744347761913667481708233120301783286457111176579927013766877269242398936819882605341610259209270", "id": "MD_1236509646450034204523187"}
|
PO_1003151734531144241225937
|
10031517345311442412259370364490463322135310642398835692006305218457535272518618896638085410369457996733340766627506090524852420354316304935151429198457567
| 2025-07-10T08:23:33
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_5230387162041892379935274
|
5230387162041892379935274717079120195413429981103385171146398654641174146803472060161220757424799187587811772551752555955062564039860582679915832828172752
|
7028609687450689528978408980221561528361268555347271374522330991272957232392176553670877085250504643370787252558187999136099445139520149634401199965085135
|
[
[
-1.5323150208726046,
-4.132479297833012,
-2.5336031613296504
],
[
0,
0,
5.08375053
],
[
-2.9564141350384574,
4.132479297833012,
-0.1635535582054767
]
] |
[
[
-3.702207662119525,
0.4691870704992461,
-1.464245792971075
],
[
-0.7865214937915374,
-0.4691870704992461,
3.8508396034359476
],
[
-3.0105220883918333,
-2.0662396489165062,
-0.07350467543238887
],
[
-3.7225716454747597,
2.066239648916506,
1.1115201261296979
],
[
-2.244364577955531,
0,
1.1932969052324363
],
[
-3.0105220883918333,
-2.0662396489165062,
-2.6153799404323888
]
] |
[
true,
true,
true
] |
Fe2Ga2Sc2
|
FeGaSc
|
ABC
|
[
"Fe",
"Ga",
"Sc"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
21,
21,
31,
31,
26,
26
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003602605"
] | null |
data/MD/6166/MD_7768207050053351722506166.json
| null | null | null |
{"alex_mp_file_key": "2074", "alex_mp_id": "alex<agm003602605>", "alex_mp_split": "test", "chemical_system": "Fe-Ga-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0307435055218389, "hhi_score": 2421.703203712568, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 105.84262084960938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imma", "hash": "7768207050053351722506166847464829136722493741583907018150925374380320965962829878976749455447936807435815523633445694075022501792709702949860912141761717", "id": "MD_7768207050053351722506166"}
|
PO_1003189881559518644192993
|
10031898815595186441929935202069762767121715936348846594680962288535895546766663556255587846711946780459120493714414278141672054517211091542596212437262025
| 2025-07-10T08:25:07
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.029204
|
CO_6463698055893051819713171
|
6463698055893051819713171223305185523565042241346154044192820664832707765690927462892667465181896907391807209705133403348871776496416007142127148935109345
|
8071298264688960650594752463898755073716606337487802317215576163751414151098888505287316132926794798680787306984113929019502544879252165331225735154181542
|
[
[
-2.4788571334769935,
-6.954803761213604,
-4.231953575001774
],
[
-7.383361568092184,
0,
-4.231953575001774
],
[
0,
0,
-8.55674073
]
] |
[
[
0,
0,
0
],
[
-4.931109350784588,
-3.477401880606802,
-8.510323940001774
],
[
0,
0,
-4.278370365
],
[
-8.62279013483068,
-3.477401880606802,
-10.62630072750266
],
[
-3.691680784046092,
0,
-6.394347152500886
],
[
-3.691680784046092,
0,
-2.115976787500887
],
[
-8.62279013483068,
-3.477401880606802,
-14.90467109250266
],
[
-4.931109350784588,
-3.477401880606802,
-12.788694305001773
],
[
-3.810888264751312,
-5.238213533027853,
-6.272768329608783
],
[
-6.213618867016844,
-1.8310354883146647,
-6.272768329608783
],
[
-7.329634273305424,
-5.1688336625706635,
-12.88243078049721
],
[
-7.4280179918729115,
-5.238213533027853,
-8.34601436243077
],
[
-2.434200709696265,
-1.7165902281857504,
-8.674633517572778
],
[
-2.532584428263753,
-1.785970098642941,
-4.138217099506338
],
[
-3.648599834552332,
-5.123768272898939,
-10.747879550394766
],
[
-6.051330436817864,
-1.7165902281857504,
-10.747879550394764
]
] |
[
true,
true,
true
] |
Dy3NaSe8Sr4
|
Dy3NaSe8Sr4
|
A8B4C3D
|
[
"Dy",
"Na",
"Se",
"Sr"
] |
[
0.1875,
0.0625,
0.5,
0.25
] |
[
11,
38,
38,
38,
38,
66,
66,
66,
34,
34,
34,
34,
34,
34,
34,
34
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004722384"
] | null |
data/MD/1174/MD_6135937887370565332881174.json
| null | null | null |
{"alex_mp_file_key": "351420", "alex_mp_id": "alex<agm004722384>", "alex_mp_split": "test", "chemical_system": "Dy-Na-Se-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -2.285000624795316e-07, "hhi_score": 2528.641991122018, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.87786865234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6135937887370565332881174079779975623915860626645080226868680109903139105641401013061615937022064096184012015022832249152724405928746636958816009532090382", "id": "MD_6135937887370565332881174"}
|
PO_1003133463192169056835208
|
10031334631921690568352085866751873209852124264738705400277174697769220965425775129357854952718958436233616190463893846745405294542499916758725353269466204
| 2025-07-10T08:25:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.051675
|
CO_7104337772489355960502199
|
7104337772489355960502199269395469845672061694802103152979595965299751917402023149886042095058901100397845894845863538962522791684567821764113583498014608
|
1290809419197655049119068856288505525578503444873063472485784161164790367269029867942413455294785979530762868991426270636165965225014879835995740574126420
|
[
[
4.8108433,
0,
2.945791924272245e-16
],
[
-2.7602346145704036e-16,
4.5078052161524225,
2.602582555000001
],
[
2.7602346145704036e-16,
-4.5078052161524225,
2.6025825549999992
]
] |
[
[
4.095966177607735,
-1.5026017387174744,
2.6025825549999997
],
[
1.6336832463077149,
1.5026017387174737,
2.602582555
],
[
2.583350929992665,
-1.226940163397064e-48,
1.5818462237449282e-16
],
[
3.5456651180024905,
0.6679610774071023,
1.1569425235475492
],
[
1.7015232087773664,
-3.1247379100167745,
2.6025825549999992
],
[
1.7015232087773662,
-0.6915336530678234,
4.00739368774282
],
[
1.7015232087773662,
-0.6915336530678234,
1.1977714222571796
],
[
3.54566511800249,
3.171883061338218,
2.6025825550000006
],
[
3.54566511800249,
0.6679610774071025,
4.048222586452452
]
] |
[
true,
true,
true
] |
H6BaNiSr
|
BaH6NiSr
|
A6BCD
|
[
"Ba",
"H",
"Ni",
"Sr"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
56,
38,
28,
1,
1,
1,
1,
1,
1
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005098453"
] | null |
data/MD/4007/MD_1027481579588386983994007.json
| null | null | null |
{"alex_mp_file_key": "509455", "alex_mp_id": "alex<agm005098453>", "alex_mp_split": "test", "chemical_system": "Ba-H-Ni-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -2.019826120405344e-06, "hhi_score": 2350.695458051815, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.27606201171875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3m1", "hash": "10274815795883869839940072974157487222533613651134435781380708474725561190935783441174602463435250489180175604349641172261529985439323556145205723786941585", "id": "MD_1027481579588386983994007"}
|
PO_1003234571336583891564801
|
10032345713365838915648016724737667927913034413693819524677298570613297440820935298593205898236693521819911266472878425795078861068015479696793187990017748
| 2025-07-10T08:16:55
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.073847
|
CO_9130074163711919206803881
|
9130074163711919206803881832801265047902480742066612746067708452082993630350902594806267519643222947524156876634142839104417360523462411053609451438927173
|
8334335752534321527350365433365547368415244976310680045892746960165303823718005825859014959022758878311127454377424828840599414753167411220936937797238348
|
[
[
4.96259695,
0,
3.038714235137959e-16
],
[
-4.2621376678094243e-16,
6.96059904092656,
4.018703730000002
],
[
4.2621376678094243e-16,
-6.96059904092656,
4.018703729999999
]
] |
[
[
1.2406492374999998,
2.320199680308854,
4.018703730000001
],
[
3.7219477125000004,
-2.3201996803088525,
4.01870373
],
[
3.721947712499999,
3.7138162029039403,
5.13357983281739
],
[
3.7219477125,
0.6578803918992602,
4.668172990292381
],
[
3.7219477125,
2.5889024461233614,
2.2543583668902327
],
[
1.2406492375,
-3.7138162029039385,
2.9038276271826104
],
[
1.2406492374999998,
-0.6578803918992593,
3.3692344697076204
],
[
1.2406492375000002,
-2.5889024461233605,
5.78304909310977
],
[
1.2406492374999996,
5.329151772615234,
4.579837943977326
],
[
1.2406492374999996,
0.3297671499186876,
6.343965573719002
],
[
1.2406492375,
1.3016801183926396,
1.1323076723036745
],
[
3.7219477125000004,
-5.329151772615233,
3.4575695160226747
],
[
3.7219477125,
-0.3297671499186861,
1.6934418862809983
],
[
3.7219477125,
-1.3016801183926388,
6.905099787696328
]
] |
[
true,
true,
true
] |
Ag6Cd6Mg2
|
Ag3Cd3Mg
|
A3B3C
|
[
"Ag",
"Cd",
"Mg"
] |
[
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] |
[
12,
12,
48,
48,
48,
48,
48,
48,
47,
47,
47,
47,
47,
47
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003541561"
] | null |
data/MD/8766/MD_1273273099768740952558766.json
| null | null | null |
{"alex_mp_file_key": "87385", "alex_mp_id": "alex<agm003541561>", "alex_mp_split": "test", "chemical_system": "Ag-Cd-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003946554205208, "hhi_score": 1318.852221420767, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.29485321044922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/m", "hash": "12732730997687409525587664796609899887745981097691592963751566544593619332374255595840585238889709765433286765052521185987656115706416667878425090317459322", "id": "MD_1273273099768740952558766"}
|
PO_1003209324428921466563338
|
10032093244289214665633389977647173786905723450580969464032119050539380606730817402547779391313470115553799538241956831435387261814911951216846033256105613
| 2025-07-10T08:16:57
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.042424
|
CO_4739324165904134526814802
|
4739324165904134526814802558081446701232462263196829576761419032804113880508466647233586253835791461179568506113295294155137920152581712452891319240383559
|
8023454945111625794473699086614517681472741708527360191629763300694227579274219174779967080079102249903912142894997691480677790367222095317682998687347441
|
[
[
-2.2249965749494263,
-4.301033340001315,
-1.3786034823288604
],
[
-4.842468125898151,
0,
-1.3786034823288604
],
[
0,
0,
-9.19410311
]
] |
[
[
-3.542225817477326,
-2.155685522837671,
-5.945821066000294
],
[
-2.348034116061054,
-1.4289385860573136,
-0.9464230145718509
],
[
-6.499189653153586,
-3.9551992920251617,
-4.753323843627238
],
[
-5.2792099038382725,
-3.2127585727524735,
-9.038612096477676
]
] |
[
true,
true,
true
] |
Au2CsRb
|
Au2CsRb
|
A2BC
|
[
"Au",
"Cs",
"Rb"
] |
[
0.5,
0.25,
0.25
] |
[
55,
37,
79,
79
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005118064"
] | null |
data/MD/1122/MD_8730592594386881043981122.json
| null | null | null |
{"alex_mp_file_key": "74294", "alex_mp_id": "alex<agm005118064>", "alex_mp_split": "test", "chemical_system": "Au-Cs-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2783.2024579693184, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.8049373626709, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "8730592594386881043981122351386103378494953744303277416320694402750982219183200467032270980232045546908195536813954073605957385449300692400539008297997225", "id": "MD_8730592594386881043981122"}
|
PO_1003283170212974115063553
|
10032831702129741150635538652224833497792594367669633954855638836528904305343042595686314221637473815040461905633275234008340415890268411624541203644078075
| 2025-07-10T08:21:13
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.06104
|
CO_1848740907961660960864669
|
1848740907961660960864669896149807050107451024836835283873905241057417119389544296769391837277152074052189482658367068058128360124991237216764768072429362
|
302160026810913976732970235199820199015838219343929523542949003364491769163504169476893078174396028818834492161493140051822320636373324435881838234788308
|
[
[
-2.1805314858898006,
-4.274686170744697,
-1.4491942424894388
],
[
-4.798714350668598,
0,
-1.4491942424894388
],
[
0,
0,
-8.66958433
]
] |
[
[
-6.002292958545787,
-3.6763167974759816,
-6.133370837489672
],
[
-0.97695287801261,
-0.598369373268715,
-5.434601977489204
],
[
0,
0,
0
],
[
-4.642304133436762,
-2.843343499328393,
-1.9671150335202248
],
[
-2.3369417031216355,
-1.4313426714163038,
-9.600857781458652
],
[
-3.4896229182791987,
-2.1373430853723483,
-5.783986407489438
],
[
-4.0118732671717865,
-3.9346813944474937,
-4.054659655716502
],
[
-5.327998762009358,
-1.7858538517150995,
-4.054659655716502
],
[
-2.9157492647262657,
-1.7858538517150995,
-3.3261691002360263
],
[
-2.9673725693866113,
-0.3400047762972032,
-7.513313159262374
],
[
-4.0634965718321325,
-2.488832319029597,
-8.24180371474285
],
[
-1.6512470745490395,
-2.488832319029597,
-7.513313159262375
]
] |
[
true,
true,
true
] |
Co9SmTb2
|
Co9SmTb2
|
A9B2C
|
[
"Co",
"Sm",
"Tb"
] |
[
0.75,
0.08333333333333333,
0.16666666666666666
] |
[
65,
65,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003540498"
] | null |
data/MD/7554/MD_3260403022389041008157554.json
| null | null | null |
{"alex_mp_file_key": "385544", "alex_mp_id": "alex<agm003540498>", "alex_mp_split": "test", "chemical_system": "Co-Sm-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0022669505896735, "hhi_score": 2887.545069859167, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 138.31419372558594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3260403022389041008157554783089935181445800276025093856057575152736921507456118496654381074964252950154871070513532157208454949950397619175239237523596603", "id": "MD_3260403022389041008157554"}
|
PO_1003243411731540339070038
|
10032434117315403390700384994373606947073437473205040582853115356844809268935796094124052962392459653532239358157665846305672397894846703754077735238218645
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072041
|
CO_9054908564933468205390126
|
9054908564933468205390126720291802966905952147235086435500772619185725062187934289729670547076181933728981121452265055403554205729905277776633185242503001
|
119855530628861962894300602726938220013390159684848749551270693980951681263514166305909154753191949777896038179766554845206408463758757205804140856856914
|
[
[
3.923384500741665,
0,
-0.715732103991546
],
[
-2.5435278793995805e-16,
4.15389626,
2.5435278793995805e-16
],
[
0,
0,
11.05513153
]
] |
[
[
0.6538760866565417,
0,
3.5626673355974967
],
[
3.269508414085123,
0,
6.776732090410959
],
[
2.8138408884953052,
2.07694813,
4.292649975397155
],
[
1.7501468499030477,
0,
9.54545934662308
],
[
1.1095436122463596,
2.07694813,
6.0467494506112995
],
[
2.1732376508386175,
0,
0.7939400793853745
],
[
3.7069172928853895,
2.07694813,
9.187788944282337
],
[
0.21646720785627518,
2.07694813,
1.151610481726118
],
[
2.3790542429599544,
2.07694813,
1.9015010806659647
],
[
1.5443302577817104,
2.07694813,
8.437898345342491
]
] |
[
true,
true,
true
] |
Ni2Si6Sr2
|
NiSi3Sr
|
A3BC
|
[
"Ni",
"Si",
"Sr"
] |
[
0.2,
0.6,
0.2
] |
[
38,
38,
14,
14,
14,
14,
14,
14,
28,
28
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002240970"
] | null |
data/MD/6386/MD_6497361372052333209576386.json
| null | null | null |
{"alex_mp_file_key": "23327", "alex_mp_id": "alex<agm002240970>", "alex_mp_split": "test", "chemical_system": "Ni-Si-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.530954921893957e-07, "hhi_score": 1887.3087944263325, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.26718139648438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "6497361372052333209576386253143415939422189718434942606738863840618608234772683337782343575623695351269478672659063219127130276577754224332371950459263630", "id": "MD_6497361372052333209576386"}
|
PO_1000026429638626754506375
|
10000264296386267545063757015408609000012421616246257442304305134851634219283621604064889205579786885191564894036408862065119659336249787848750734653402667
| 2025-07-10T08:13:06
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1139071888372091595920431
|
1139071888372091595920431611561611055917498338956064758012527139875890809752188650376601645111215376254476488948484549633388195863438317795511958002564303
|
9160237087976419948188429125943964906564458892322333543221552400550635286087700864407095556098984955883868745604178295258648390682516350844093908169554685
|
[
[
2.85222286,
0,
1.7464827979769546e-16
],
[
-1.7464827979769546e-16,
2.85222286,
1.7464827979769546e-16
],
[
0,
0,
16.24018348
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.1112084405277907
],
[
0,
0,
6.446507864813535
],
[
0,
0,
9.793675615186464
],
[
0,
0,
13.128975039472207
],
[
1.42611143,
1.42611143,
1.382267788725894
],
[
1.42611143,
1.42611143,
4.767665580618082
],
[
1.42611143,
1.42611143,
8.12009174
],
[
1.42611143,
1.42611143,
11.472517899381916
],
[
1.42611143,
1.42611143,
14.857915691274105
]
] |
[
true,
true,
true
] |
BeCu4Pd5
|
BeCu4Pd5
|
A5B4C
|
[
"Be",
"Cu",
"Pd"
] |
[
0.1,
0.4,
0.5
] |
[
4,
29,
29,
29,
29,
46,
46,
46,
46,
46
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003642912"
] | null |
data/MD/2966/MD_1109274542914619463642966.json
| null | null | null |
{"alex_mp_file_key": "441451", "alex_mp_id": "alex<agm003642912>", "alex_mp_split": "test", "chemical_system": "Be-Cu-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004046375987423, "hhi_score": 5877.212582921717, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 155.30987548828125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11092745429146194636429665668874255312600849683215098925327728115446418607640440306343853716554946262201388741644763150378807030007612225362278051351403801", "id": "MD_1109274542914619463642966"}
|
PO_1000084139566337954380814
|
10000841395663379543808142369297740045367388876289936900479618417917187550588467850061497707050731370669956214553576419280366232057619081732089848921394817
| 2025-07-10T08:16:56
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1212578406718674462030998
|
12125784067186744620309984192289204481975390001134569227897770940888918172941093985516780862915698354934972405948341030073809830540736376285527073392862299
|
8710437452402457080368036518782102383705093485361372479877436342990120694589063665755443757988670207982563958936858816316323323461071398274476141082495148
|
[
[
3.17599717,
0,
1.9447373841707762e-16
],
[
-1.5879985873603084,
5.937094063812408,
3.763215544812595e-16
],
[
0,
0,
8.37065327
]
] |
[
[
1.5733362768005904e-8,
0.36881412374318656,
6.2779899525000005
],
[
1.5879985669063288,
5.568279940069222,
2.0926633175000005
],
[
-1.8461455007427328e-9,
4.643774473040535,
4.534960702554228
],
[
1.5879985844858373,
1.2933195907718724,
3.835692567445772
],
[
1.5879985844858373,
1.2933195907718724,
0.34963406755422827
],
[
-1.8461455007427328e-9,
4.643774473040535,
8.021019202445773
],
[
-1.7098610205546267e-8,
3.0653143625206476,
2.0926633175000005
],
[
1.587998599738302,
2.8717797012917603,
6.2779899525000005
],
[
0,
0,
4.185326635
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
N2Pb2Ti6
|
NPbTi3
|
A3BC
|
[
"N",
"Pb",
"Ti"
] |
[
0.2,
0.2,
0.6
] |
[
22,
22,
22,
22,
22,
22,
82,
82,
7,
7
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002347210"
] | null |
data/MD/1204/MD_1299135659009402191031204.json
| null | null | null |
{"alex_mp_file_key": "369621", "alex_mp_id": "alex<agm002347210>", "alex_mp_split": "test", "chemical_system": "N-Pb-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003739071240877, "hhi_score": 1671.3598698711676, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 124.0928192138672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12991356590094021910312049421447037011930448691455011411524631253493593531568362866226317878881272422709097802261318576960050751280060361170084308563607117", "id": "MD_1299135659009402191031204"}
|
PO_1000039733106312699056641
|
10000397331063126990566416392801014083936874540037986507263644704812426299412632234603004358036210752513678472774124130326666781441643175673646334506120072
| 2025-07-10T08:21:10
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.048829
|
CO_9532453755648895318906501
|
9532453755648895318906501597207404229800426281902610857989588653855651526577548808340391039880724009519845333255870087174656598097201321107527201358724657
|
9910127935405067522023876491336015309232865038313213839947840756489511752410091828816598087769699679712135619808468212266189834382426804948722173718058827
|
[
[
0.35456627367931165,
-5.203315066954502,
1.3598523483648697
],
[
5.215381570741164,
0,
-1.3598523483648697
],
[
-0.35456627367931165,
5.203315066954502,
9.32123497163513
]
] |
[
[
3.5422395110009037,
-1.7910339637599708,
2.904307223242183
],
[
1.6731420597402604,
1.7910339637599708,
6.416927748392946
],
[
4.556827426068959,
-0.7049567806967451,
6.7955114913990755
],
[
0.6585541446722053,
0.7049567806967459,
2.5257234802360546
],
[
0.17728313683965582,
-2.601657533477251,
0.6799261741824348
],
[
2.607690785370582,
-1.1856274003067767e-33,
-0.6799261741824348
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Cd4Cs2Pt
|
Cd4Cs2Pt
|
A4B2C
|
[
"Cd",
"Cs",
"Pt"
] |
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
55,
55,
48,
48,
48,
48,
78
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001074719"
] | null |
data/MD/5482/MD_3361145340017067876415482.json
| null | null | null |
{"alex_mp_file_key": "457887", "alex_mp_id": "alex<agm001074719>", "alex_mp_split": "test", "chemical_system": "Cd-Cs-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 2.9883501833902245e-05, "hhi_score": 4343.215876110048, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.424144744873047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "33611453400170678764154829376036700155653259323923620013820487353946291581486983566018975686291806552719778629395968656990190448110254556452900636151150", "id": "MD_3361145340017067876415482"}
|
PO_1000099980524641430163017
|
1000099980524641430163017785619504316379708751782189226961741610390061668949578302100515195899645097505716462112222515784430909073903240084173329080149112
| 2025-07-10T08:21:11
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.064061
|
CO_4517457485734758200595383
|
4517457485734758200595383863897048881850628313285990436604852203629034741530552462016562229711552001040950770953260180142661133944278389522115785835537069
|
4825304753086679068806176823759024396082510413537358576808914993882969561827179765037609449952088868112984720936550116175647845880655552227927953269657115
|
[
[
-3.3104803859497207,
-6.098323803871461,
-1.4853989937897496
],
[
-6.938936056963135,
0,
-1.4853989937897496
],
[
0,
0,
-16.95007333
]
] |
[
[
0,
0,
0
],
[
-8.382995658775137,
-4.987817819521706,
-11.689650479605406
],
[
-1.86642078413772,
-1.110505984349754,
-8.231220837974092
],
[
-6.564835276900515,
-3.906026402634862,
-3.2329840866885147
],
[
-3.68458116601234,
-2.1922974012365986,
-16.687887230890983
],
[
-7.491744225246109,
-4.457530084351881,
-15.853068002867236
],
[
-2.7576722176667468,
-1.6407937195195794,
-4.067803314712262
],
[
-4.005203591780322,
-4.477928916492593,
-6.589633743600096
],
[
-7.526028420753487,
-4.477928916492593,
-7.343327049797756
],
[
-5.8462865348221165,
-1.383631795503459,
-6.5896337436000945
],
[
-2.7233880221593685,
-1.6203948873788676,
-12.577544267781743
],
[
-6.244212851132534,
-1.6203948873788676,
-13.331237573979404
],
[
-4.403129908090739,
-4.714692008368002,
-13.331237573979404
]
] |
[
true,
true,
true
] |
K3Na8Rb2
|
K3Na8Rb2
|
A8B3C2
|
[
"K",
"Na",
"Rb"
] |
[
0.23076923076923078,
0.6153846153846154,
0.15384615384615385
] |
[
19,
19,
19,
37,
37,
11,
11,
11,
11,
11,
11,
11,
11
] | 13
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003358333"
] | null |
data/MD/9607/MD_8514323576035398677579607.json
| null | null | null |
{"alex_mp_file_key": "200199", "alex_mp_id": "alex<agm003358333>", "alex_mp_split": "test", "chemical_system": "K-Na-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.578315518590672e-05, "hhi_score": 4155.674149444124, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.566248893737793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8514323576035398677579607085181468516090324684291728622389818551322733427543034169882942131753505548754472821881915635909171384976213876018374807542328266", "id": "MD_8514323576035398677579607"}
|
PO_1000052463261577882774123
|
1000052463261577882774123963880936311521605658053899930625780738936117551651981624722148641936038331505276153427695732092896248935421815111897788805185786
| 2025-07-10T08:23:33
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1327111859383545982493556
|
13271118593835459824935561679022872227655608963871309776623327396650531781982320684087388532606266431745420176027826453679288662667828686697115958365453585
|
11443036238035832246375052455370517297955753650743256606319600976679794005291227183535718495325149410315668918610587689676050978238737892269715176358390476
|
[
[
-2.8134312950000004,
-4.8730059465443025,
-6.890919260085486e-16
],
[
-2.8134312949999996,
4.8730059465443025,
3.445459630042743e-16
],
[
0,
0,
-9.27516248
]
] |
[
[
-2.813431295,
-1.6243353155147675,
-2.3187906200000006
],
[
-2.813431295,
1.6243353155147677,
-6.956371860000001
],
[
0,
0,
0
],
[
0,
0,
-4.63758124
],
[
-2.813431295,
1.6243353155147677,
-2.31879062
],
[
-2.813431295,
-1.6243353155147675,
-6.956371860000001
],
[
-4.399943855299986,
1.6462672371350264,
-1.248939676366041
],
[
-2.03916861612696,
0.2394091740617582,
-1.248939676366041
],
[
-4.399943855299986,
-1.6462672371350258,
-5.886520916366042
],
[
-3.58769397387304,
-0.2394091740617594,
-8.02622280363396
],
[
-3.6256811764269457,
2.9873295353475164,
-3.3886415636339593
],
[
-3.58769397387304,
0.23940917406175932,
-3.3886415636339584
],
[
-3.6256811764269465,
-2.9873295353475173,
-8.02622280363396
],
[
-1.2269187347000143,
1.6462672371350258,
-3.3886415636339593
],
[
-2.0391686161269607,
-0.23940917406175904,
-5.88652091636604
],
[
-2.001181413573054,
2.9873295353475164,
-1.2489396763660408
],
[
-2.001181413573054,
-2.987329535347517,
-5.886520916366042
],
[
-1.2269187347000146,
-1.6462672371350262,
-8.02622280363396
]
] |
[
true,
true,
true
] |
Cd2I2O12Y2
|
CdIO6Y
|
A6BCD
|
[
"Cd",
"I",
"O",
"Y"
] |
[
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] |
[
39,
39,
48,
48,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005076539"
] | null |
data/MD/1094/MD_9743146978874028515051094.json
| null | null | null |
{"alex_mp_file_key": "495887", "alex_mp_id": "alex<agm005076539>", "alex_mp_split": "test", "chemical_system": "Cd-I-O-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2438.439313661862, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.77075958251952, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "9743146978874028515051094230949026233596173133362440427911979521445949332629625271735401941903357385856697960104901585041751725466787818022468560698898265", "id": "MD_9743146978874028515051094"}
|
PO_1000007752169411447519205
|
10000077521694114475192059956600408431071285896885343509396913981470695342659479656065026738776144735646172640774582013079457744624973500384263279822239899
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.091977
|
CO_1112128470098265193776269
|
11121284700982651937762691208676783584558326334400785107922419536449000754632106158814165557776604260243157434018944400418288612374462048387654936091374566
|
5998005371068717827041193913110901610886112522101472418991725515102474287935254511214927770332363093588813134353055821210898825612897732035034832274658845
|
[
[
6.74208988,
0,
4.128339395552881e-16
],
[
-5.113218788484744e-16,
8.35051999,
5.113218788484744e-16
],
[
0,
0,
8.35051999
]
] |
[
[
3.9921398787671576,
0,
2.444480662140351e-16
],
[
6.726659124049847,
0,
4.175259995
],
[
6.726659124049847,
4.175259995,
6.675500176853864e-16
],
[
4.1147130954125215,
4.175259995,
4.175259995000001
],
[
4.8490913251793915,
1.985199095589464,
1.9851990955894645
],
[
4.8490913251793915,
6.3653208944105355,
1.985199095589465
],
[
1.2018475040029541,
4.175259995,
4.175259995
],
[
1.3062513952098076,
0,
7.998482950127276e-17
],
[
4.8490913251793915,
6.3653208944105355,
6.365320894410536
],
[
4.8490913251793915,
1.985199095589464,
6.365320894410536
]
] |
[
true,
true,
true
] |
I6In2MgSn
|
I6In2MgSn
|
A6B2CD
|
[
"I",
"In",
"Mg",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
12,
49,
49,
50,
53,
53,
53,
53,
53,
53
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004958548"
] | null |
data/MD/6061/MD_1114324701750116466136061.json
| null | null | null |
{"alex_mp_file_key": "446045", "alex_mp_id": "alex<agm004958548>", "alex_mp_split": "test", "chemical_system": "I-In-Mg-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.553881055437657e-06, "hhi_score": 3805.9198053974815, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.077177047729492, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "11143247017501164661360610977663322167431292333280187295529316926484382541835937681076088946747912842996029252867659002403918746115202678788177724941577379", "id": "MD_1114324701750116466136061"}
|
PO_1000052604961762085876646
|
10000526049617620858766460984411129414288455388785337669801413307583342371156859730924770461882223260833831436391358687311410271257411140143633975169520007
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.073381
|
CO_8854091603755191169541985
|
8854091603755191169541985827849660817087438653632670743657030229748293727642666413500907775713754246028589745351406142988378726448019269965473559294855210
|
10135632408606475635776145078594315640570908410841685679998170191152533100045858983444368860954777969221209343448086003545821051468745197234735248517877563
|
[
[
4.688309627952663,
0,
-1.3803855931505036
],
[
0.8203977334952741,
-7.350240608728259,
2.786379843271137
],
[
-4.688309627952663,
0,
-7.271440266849497
]
] |
[
[
-1.410564595892324,
-3.9722445931712085,
-4.790808803818196
],
[
2.2739101077400683,
-6.914130546748332,
-0.9287702005579375
],
[
1.3664582128591451,
-5.7089124026616265,
-4.010818951260998
],
[
0.45355747353501213,
-1.989998188712196,
-7.1113736852722
],
[
-0.54606047936387,
-1.6413282060666337,
-1.8546270654678663
],
[
-1.4535123742447942,
-0.4361100619799276,
-4.936675816170927
],
[
2.230962329387598,
-3.3779960155570508,
-1.0746372129106683
],
[
0.36684025996026104,
-5.360242420016063,
1.2459276685433358
],
[
1.3120597985838287,
-2.5423876605764897,
-4.195576291853395
],
[
-0.4916620650885552,
-4.80785294815177,
-1.6698697248754693
],
[
2.344154813976331,
0,
-0.6901927965752517
]
] |
[
true,
true,
true
] |
Al2Ho8Sn
|
Al2Ho8Sn
|
A8B2C
|
[
"Al",
"Ho",
"Sn"
] |
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
50
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003529116"
] | null |
data/MD/1365/MD_1247904258070624249301365.json
| null | null | null |
{"alex_mp_file_key": "248814", "alex_mp_id": "alex<agm003529116>", "alex_mp_split": "test", "chemical_system": "Al-Ho-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006414585026989, "hhi_score": 2904.715227925097, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.52365493774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1247904258070624249301365504601075792203472824951031527771278689614598642418206374846136447455623113071991684736485984853967300554159283829120088619179267", "id": "MD_1247904258070624249301365"}
|
PO_1000240834958450779652020
|
10002408349584507796520204526575564128970287130184107701456124325803026120135025933406590900092349818275798753006619433323737359949757562626564681252941502
| 2025-07-10T08:07:35
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.008871
|
CO_9750475373622678570966447
|
9750475373622678570966447323889126411650662630225344776400255064780421523897224361115339704362013754477854950937265287249785375906845110545793079505147365
|
10513872235940544899325636310402175655817948603314101480959620553402094487120975579492438082471574192439908935177740031953369881977484480448007417430909122
|
[
[
-3.605258020000001,
-6.244490065035172,
-8.830335388586648e-16
],
[
-3.605258019999999,
6.244490065035172,
4.415167694293324e-16
],
[
0,
0,
-7.51463638
]
] |
[
[
-3.6052580200000004,
-2.081496688345058,
-4.4151676942933246e-16
],
[
0,
0,
-3.75731819
],
[
-3.6052580200000004,
2.0814966883450565,
-3.75731819
],
[
-5.645230827548094,
1.9511844632814137,
-2.2850304912049024
],
[
-4.512390726445256,
3.913321075242992,
-5.229605888795098
],
[
-1.5652852845570666,
1.9511844632814137,
-5.229605888795098
],
[
-4.738098157155418,
0.37998458895566695,
-5.229605888795098
],
[
-2.472417954949743,
0.37998458895566695,
-2.2850304912049015
],
[
-2.6981253856599046,
3.913321075242992,
-2.285030491204901
]
] |
[
true,
true,
true
] |
Cl6CsScSr
|
Cl6CsScSr
|
A6BCD
|
[
"Cl",
"Cs",
"Sc",
"Sr"
] |
[
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] |
[
55,
38,
21,
17,
17,
17,
17,
17,
17
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005073927"
] | null |
data/MD/9800/MD_4143242887653320630939800.json
| null | null | null |
{"alex_mp_file_key": "396456", "alex_mp_id": "alex<agm005073927>", "alex_mp_split": "test", "chemical_system": "Cl-Cs-Sc-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3307.5562930501, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.817270278930664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "4143242887653320630939800436922530300997713762087376925236939990580497273203300280443595930925067169423320086194237709804320438951930008468645829821739512", "id": "MD_4143242887653320630939800"}
|
PO_1000275753063617858897701
|
10002757530636178588977016873263368488701663967983498987086957590427773421745054305855759705533082086897082806643738336722683703467149081463003697862621947
| 2025-07-10T08:21:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.071633
|
CO_6756573034451778224895952
|
6756573034451778224895952587958738644538989615808445662513888777009421675856040651055921464629157257112214367995517098975444960214963191254909772329819292
|
7558631343839841125414565222761422808175409845985784372674380609321665433892899687997324000448038531570052104932564618133543667411218728745222034609279305
|
[
[
2.321171558042042,
-6.8720879839139775,
4.1032480844469825
],
[
7.253511608904903,
0,
-4.1032480844469825
],
[
-2.321171558042042,
6.8720879839139775,
4.3595689455530175
]
] |
[
[
2.393670791736737,
-1.7180219959784946,
4.231408515
],
[
4.859840817168167,
1.718021995978494,
0.12816043055301707
],
[
0,
0,
0
],
[
2.466170025431431,
3.436043991956988,
4.359568945553017
],
[
6.1408844022049625,
-1.5501915883518265,
2.3927235224904457
],
[
1.1126272066999403,
1.5501915883518278,
1.966845423062572
],
[
3.5858400210990493,
-5.1100616720645675,
1.9990750570453661
],
[
3.6676715878058546,
5.1100616720645675,
2.360493888507651
],
[
7.119702423499971,
-5.1100616720645675,
-1.238877312859514e-16
],
[
0.1338091854049324,
5.1100616720645675,
4.359568945553017
]
] |
[
true,
true,
true
] |
AuCs2I6Se
|
AuCs2I6Se
|
A6B2CD
|
[
"Au",
"Cs",
"I",
"Se"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
55,
55,
79,
34,
53,
53,
53,
53,
53,
53
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004477087"
] | null |
data/MD/5104/MD_1228094097467112701815104.json
| null | null | null |
{"alex_mp_file_key": "196435", "alex_mp_id": "alex<agm004477087>", "alex_mp_split": "test", "chemical_system": "Au-Cs-I-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -4.7173826263683593e-08, "hhi_score": 4294.703867134687, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.858319759368896, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "12280940974671127018151047974747463186671193228808956680700361445514495014156378450675314590709469287871732377939397847713053156030068058515550120315704023", "id": "MD_1228094097467112701815104"}
|
PO_1000215862803962246293865
|
10002158628039622462938653327724328781009048768410973415343588228620856259437152703504176768256363681337499645185844086109839802994574061092265004980328882
| 2025-07-10T08:21:13
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.026811
|
CO_9426470566527150837179376
|
9426470566527150837179376018266852487560462191140037623684644825948764390046975853680347019908040116207167290768165294040222850199565726918132585150648565
|
13085747168554923699239349484996875946476272014077427932547558712549376672026132100338250744278164671212211222366525379734054842367000911621917715095173072
|
[
[
3.234139889933538,
-5.43296038476536,
0.5638269439694436
],
[
-6.322714557062423,
0,
0.5638269439694436
],
[
0,
0,
-11.9295704
]
] |
[
[
1.6393229840272607,
-4.526325558547363,
-5.400958256030556
],
[
-4.727897651156146,
-0.906634826217997,
-5.400958256030556
],
[
-1.5442873335644427,
-2.71648019238268,
-5.400958256030556
],
[
0,
0,
0
],
[
0.04870929948756751,
-3.622288665326154,
0.5638596421733476
],
[
-3.137463083356649,
-1.8109867949217868,
0.5638596421733474
],
[
-2.364314490807896,
-0.4468426825704541,
-2.669879582661991
],
[
-0.7767407013167755,
-1.366326514428025,
-8.693392794682797
],
[
-0.7242601763209894,
-4.986117702194906,
-8.13203692939912
],
[
0.8254121180613402,
-2.260165089051783,
-2.669879582661991
],
[
-2.3118339658121094,
-4.066633870337335,
-2.108523717378315
],
[
-3.913986785190225,
-3.1727952957135765,
-8.13203692939912
]
] |
[
true,
true,
true
] |
La3PrSm2Y6
|
La3PrSm2Y6
|
A6B3C2D
|
[
"La",
"Pr",
"Sm",
"Y"
] |
[
0.25,
0.08333333333333333,
0.16666666666666666,
0.5
] |
[
57,
57,
57,
59,
62,
62,
39,
39,
39,
39,
39,
39
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004631226"
] | null |
data/MD/0488/MD_3337548497589241354090488.json
| null | null | null |
{"alex_mp_file_key": "230895", "alex_mp_id": "alex<agm004631226>", "alex_mp_split": "test", "chemical_system": "La-Pr-Sm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.51670743330795e-05, "hhi_score": 2908.3621614222184, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.9668197631836, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3337548497589241354090488170230747456298371263165373938137270624482385439160672920533577696074322248214482738321331621376256743430413606892811456404167221", "id": "MD_3337548497589241354090488"}
|
PO_1000290736886883014399260
|
10002907368868830143992609231784282654082808237275661606500285936147632216628486537950177934322519384910203507232870210594703000603407509186986898748537804
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.05406
|
CO_4419649768242680662963723
|
4419649768242680662963723027383967635024570357338568642228771063068578680686171440019477681085814843279876152540183943260923646540725055858476707620357453
|
6261482990924211023840288798143348343165834297264728583552631275346829610466899697847732426584003287856831671460231641215632661476321935288018369346983888
|
[
[
0.5877098795739719,
-4.015372333403839,
1.544350182958188
],
[
4.058154491688783,
0,
-1.544350182958188
],
[
-0.5877098795739719,
4.015372333403839,
4.559717257041812
]
] |
[
[
0,
0,
0
],
[
2.8966883988730947,
1.0038430833509595,
1.5076835370418118
],
[
1.1614660928156888,
-1.0038430833509597,
3.05203372
],
[
2.792872760240437,
-1.4639557250628492,
1.2348827204616655
],
[
1.2652817314483462,
1.4639557250628492,
3.324834536580147
]
] |
[
true,
true,
true
] |
Ni2Sb2Yb
|
Ni2Sb2Yb
|
A2B2C
|
[
"Ni",
"Sb",
"Yb"
] |
[
0.4,
0.4,
0.2
] |
[
70,
28,
28,
51,
51
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm002295063"
] | null |
data/MD/7230/MD_2640050578533410578137230.json
| null | null | null |
{"alex_mp_file_key": "164980", "alex_mp_id": "alex<agm002295063>", "alex_mp_split": "test", "chemical_system": "Ni-Sb-Yb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.91517324744618e-05, "hhi_score": 2885.066826882379, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 75.8655014038086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "264005057853341057813723030415098901603463220887725659901269646917689802114857132070256302126712092497821278759512728442903514628429757860384514930071799", "id": "MD_2640050578533410578137230"}
|
PO_1000292806368020126982988
|
10002928063680201269829885602672194202255474859725522989556100512008717752081891387283863400528739070773965958678310530422534510856137868805082521227021860
| 2025-07-10T08:24:23
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072441
|
CO_2345396281247360041416878
|
2345396281247360041416878550990627970285881945220616914608659433347797795303544672514033707983196544917831106584484571039742395150971153962344011038959438
|
13118616053261694487965965446095439786155989302015273769550403122642621196022474790351491711063927252275206274384356831434717708553812703886359590330291980
|
[
[
4.5206019196184535,
0,
-2.5540150532122166
],
[
-2.967637762408943,
4.263838885640372,
-0.05747520975305937
],
[
0,
0,
5.19523814
]
] |
[
[
0,
0,
0
],
[
-1.4838188812044715,
2.131919442820186,
-0.028737604876529686
],
[
2.2603009598092267,
0,
-1.2770075266061083
],
[
2.2603009598092267,
0,
1.3206115433938916
],
[
1.7320368774597343,
1.0031037435399817,
2.621624015265263
],
[
-0.17907272025022378,
3.260735142100391,
-0.037876138230539015
],
[
0.05335667887470901,
3.4236105043759113,
2.562648756406369
],
[
3.672607311526574,
0.9742755024502785,
1.501854348719405
],
[
3.653496129667429,
0.9931193252134217,
-1.4442579951335917
],
[
1.499607478334802,
0.8402283812644613,
0.02109912062835454
],
[
-2.119643154317063,
3.2895633831900937,
1.0818935283153188
],
[
-2.1005319724579183,
3.2707195604269503,
4.028005872168316
],
[
1.538378447924798,
2.6610191248625226,
0.0015610806977178389
],
[
0.014585709284712344,
1.60281976077785,
2.582186796337006
]
] |
[
true,
true,
true
] |
H8Ni4Pd2
|
H4Ni2Pd
|
A4B2C
|
[
"H",
"Ni",
"Pd"
] |
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
28,
28,
28,
28,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003458881"
] | null |
data/MD/1177/MD_3183834643648768934771177.json
| null | null | null |
{"alex_mp_file_key": "228374", "alex_mp_id": "alex<agm003458881>", "alex_mp_split": "test", "chemical_system": "H-Ni-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -3.395286343691194e-08, "hhi_score": 4590.746125676253, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 147.2023162841797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fd-3m", "hash": "3183834643648768934771177137825959126445008370048067619141118571276322926044951320076190362332748808868734797848512819033531505499579694352299475952906999", "id": "MD_3183834643648768934771177"}
|
PO_1000138108120094668007788
|
10001381081200946680077883311156702282452530875106286251928270054171994686743037936071267091652794608451921702356567745384282540380055959374448739042173370
| 2025-07-10T08:07:32
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.017153
|
CO_1168484095598376788812447
|
11684840955983767888124474985313703493658623175382670421519227497322861008909656356874987606354689940749726740010153916909652528324310292320159856967666796
|
7050786704586541589036858121383551379890468297322420226705557899264214820015062236736949673868872707011350383099622604565822842722806459251069049337054968
|
[
[
4.20855377,
0,
2.5769959517350133e-16
],
[
-2.1042768825198888,
9.272754722299679,
5.822289572983059e-16
],
[
0,
0,
13.12697508
]
] |
[
[
2.1042769078678103,
6.823550826615651,
10.714499862337103
],
[
5.738201006871552e-10,
2.1454252055173377,
8.923943443355375
],
[
-2.038769941195051e-8,
2.4492038956840276,
4.151012322337102
],
[
2.104276886906291,
7.127329516782341,
2.3604559033553767
],
[
2.104276865384133,
5.334965281864489,
6.84264592332103
],
[
2.209597857817415e-8,
3.93778944043519,
0.27915838332103105
],
[
2.1042769062918896,
0.9314240099651775,
12.365589784739374
],
[
-1.8811778266002652e-8,
8.341330712334502,
5.802102244739374
],
[
1.7955277352992068e-9,
6.71320254177651,
0.023388462769787313
],
[
2.1042768648896653,
3.4862263146093957,
11.39277053345095
],
[
2.4517116536019072e-9,
9.166572964339908,
10.043886418326919
],
[
1.4273607646671869e-9,
5.336682688766605,
8.7736272393328
],
[
2.104276887229276,
8.334921106087807,
7.3707575203040125
],
[
2.104276885684583,
2.5595521805231694,
6.586876002769787
],
[
2.259044647355494e-8,
5.786528407690283,
4.829282993450951
],
[
2.1042768850283995,
0.10618175795977028,
3.480398878326918
],
[
2.1042768860527508,
3.936072033533073,
2.210139699332801
],
[
2.50835021969799e-10,
0.9378336162118727,
0.8072699803040124
]
] |
[
true,
true,
true
] |
In2Se10Sr4Y2
|
InSe5Sr2Y
|
A5B2CD
|
[
"In",
"Se",
"Sr",
"Y"
] |
[
0.1111111111111111,
0.5555555555555556,
0.2222222222222222,
0.1111111111111111
] |
[
38,
38,
38,
38,
39,
39,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm005152299"
] | null |
data/MD/1401/MD_4345399749222230807421401.json
| null | null | null |
{"alex_mp_file_key": "602037", "alex_mp_id": "alex<agm005152299>", "alex_mp_split": "test", "chemical_system": "In-Se-Sr-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 6.25514958345274e-05, "hhi_score": 2244.3943458976537, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.732208251953125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "4345399749222230807421401569286822716367880588356750660652304005587098563552447099249877941281005697740822667794324710146862290617022978517547869940373919", "id": "MD_4345399749222230807421401"}
|
PO_1000127389970899467781459
|
10001273899708994677814596537936120047531042533766661908597356240852668116676265007080544571304829582647280742627550275109753275546454751282675563223327004
| 2025-07-10T08:07:34
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.08059
|
CO_1657863794667909956113183
|
1657863794667909956113183660598668524948137931175828012272785681984840203293526536335524314897184458510271512978594079018937509314071490177691370048908093
|
9501094704670736993623836021888266648138829774427472610167583841228940845827032239906151399611096568266376274867206760911156462621158972351548101631482656
|
[
[
2.5381124540809115,
0,
-0.7739884628232215
],
[
0.2346802804303,
-4.377719826357276,
0.7695785804282607
],
[
-2.5381124540809115,
0,
-3.7745760971767783
]
] |
[
[
-0.0010927027283091299,
-0.026977785984323502,
-0.0035833061543725088
],
[
0.6958489689806935,
-1.0487195134732286,
-2.2666921712357446
],
[
-1.1512491297075567,
-2.1853959985888345,
-3.7752498082188675
],
[
-0.4605429199055118,
-3.3054863977123294,
-1.5102417932583296
]
] |
[
true,
true,
true
] |
Co2IrOs
|
Co2IrOs
|
A2BC
|
[
"Co",
"Ir",
"Os"
] |
[
0.5,
0.25,
0.25
] |
[
27,
27,
77,
76
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003176132"
] | null |
data/MD/6672/MD_1213758115424248938036672.json
| null | null | null |
{"alex_mp_file_key": "389586", "alex_mp_id": "alex<agm003176132>", "alex_mp_split": "test", "chemical_system": "Co-Ir-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.040022090429099, "hhi_score": 7592.25523226552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 279.7032165527344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "12137581154242489380366725192153840410194774979315154128351874748447489489146161110941100887024338789618099606577987851685940881793999151139052470824836041", "id": "MD_1213758115424248938036672"}
|
PO_1000175698553397135476909
|
1000175698553397135476909324653878255408726421000077845265677097443522691570401179113422849947436131596860899403787081768590250870223237181218618578096194
| 2025-07-10T08:13:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.038008
|
CO_1129576697466695893412917
|
11295766974666958934129175962687747038402534108775160362373773978266006683444985323115747834105752159660822170544847895567513165700675470220768892832425281
|
8738485855736964583915905514815266189846894156480783453143015602616669132598673788464843947121642014516397176767402782750140338455086946236710490617977660
|
[
[
3.92796291,
0,
2.4051836024505117e-16
],
[
-3.394084870181922e-16,
5.54296124,
3.394084870181922e-16
],
[
0,
0,
5.54296124
]
] |
[
[
-1.697042435090961e-16,
2.77148062,
1.697042435090961e-16
],
[
0,
0,
2.77148062
],
[
1.963981455,
0,
1.2025918012252559e-16
],
[
1.9639814549999999,
2.77148062,
2.7714806200000006
]
] |
[
true,
true,
true
] |
Eu2PbZn
|
Eu2PbZn
|
A2BC
|
[
"Eu",
"Pb",
"Zn"
] |
[
0.5,
0.25,
0.25
] |
[
63,
63,
30,
82
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001232399"
] | null |
data/MD/0040/MD_6443164560204933583210040.json
| null | null | null |
{"alex_mp_file_key": "130107", "alex_mp_id": "alex<agm001232399>", "alex_mp_split": "test", "chemical_system": "Eu-Pb-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.1172867414653563, "hhi_score": 2496.65485476214, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.11012649536133, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "6443164560204933583210040659836083476445802975639305474916694151438407621632704066471398816361593911366305845097016473599086291739211923942118612924280619", "id": "MD_6443164560204933583210040"}
|
PO_1000196813553857067807569
|
10001968135538570678075693303196198314284652837215307027792610415716177068981445134458635425312209432520481252188873030030289658953477888301828179756382995
| 2025-07-10T08:13:09
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.037937
|
CO_8960738589594649849989713
|
8960738589594649849989713915539614736058479553443249382217489648213657364280577115908044161826199671332479289188780814056673980839822232845281339139540149
|
4003260151221708865681112179002256339865553060136506149485209829029573149326969515396780027505889866201185861360286692304934004886637497104055283931162013
|
[
[
5.13390316,
0,
3.143609036013241e-16
],
[
-3.150114016909208e-16,
5.1445266,
3.150114016909208e-16
],
[
0,
0,
10.22182653
]
] |
[
[
2.56695158,
2.5722633,
7.612337424680685
],
[
2.56695158,
2.5722633,
2.609489105319315
],
[
0,
0,
2.601460678326122
],
[
0,
0,
7.620365851673877
],
[
-1.575057008454604e-16,
2.5722633,
1.575057008454604e-16
],
[
2.56695158,
0,
5.110913265
],
[
2.56695158,
0,
1.5718045180066205e-16
],
[
-1.575057008454604e-16,
2.5722633,
5.110913265
]
] |
[
true,
true,
true
] |
HoNd2Pr4Sc
|
HoNd2Pr4Sc
|
A4B2CD
|
[
"Ho",
"Nd",
"Pr",
"Sc"
] |
[
0.125,
0.25,
0.5,
0.125
] |
[
59,
59,
59,
59,
60,
60,
67,
21
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004862944"
] | null |
data/MD/8114/MD_7776335205553648353918114.json
| null | null | null |
{"alex_mp_file_key": "222123", "alex_mp_id": "alex<agm004862944>", "alex_mp_split": "test", "chemical_system": "Ho-Nd-Pr-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003719801903205, "hhi_score": 3159.263867695351, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.56523132324219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7776335205553648353918114487618248363066207776018677770841225527595741865875017616364333305789895836266628060681322690546114863409686154848404934518583584", "id": "MD_7776335205553648353918114"}
|
PO_1000178043751145631067857
|
10001780437511456310678570270599110808536575938720638222144988991574425477499345931906141032660472215713044366868184137306408415553296891739085976721234247
| 2025-07-10T08:16:55
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.026299
|
CO_4147952066846875356789567
|
4147952066846875356789567353479439572205356728828759425960324871703480496605921578885772445502174852697779416328502588225633878471758614070878468516460774
|
10269581474513056462959557068630827125183989327224101106133142967682338055257294570933414557000654830405995858622158136146641351674423468223335270316806870
|
[
[
-2.3165078076594696,
-4.522642893232019,
-1.509422330677186
],
[
-5.081388310555431,
0,
-1.509422330677186
],
[
0,
0,
-9.30782008
]
] |
[
[
-6.368617731875435,
-3.8934020246458894,
-6.483854366410299
],
[
-1.0292783863394648,
-0.6292408685861297,
-5.842810374944072
],
[
0,
0,
0
],
[
-4.936078178658048,
-3.01763076128896,
-11.306421172046697
],
[
-2.461817939556853,
-1.5050121319430596,
-1.0202435693076748
],
[
-3.6989480591074497,
-2.2613214466160096,
-6.163332370677186
],
[
-4.251067527622928,
-4.146785761098521,
-4.304652252679811
],
[
-5.628788929867811,
-1.8931831543348192,
-4.304652252679811
],
[
-3.096767230833603,
-1.8931831543348192,
-3.5525172335272073
],
[
-3.146828590591972,
-0.37585713213349853,
-8.02201248867456
],
[
-4.301128887381297,
-2.6294597388972,
-8.774147507827164
],
[
-1.7691071883470884,
-2.6294597388972,
-8.02201248867456
]
] |
[
true,
true,
true
] |
Dy2ErIr9
|
Dy2ErIr9
|
A9B2C
|
[
"Dy",
"Er",
"Ir"
] |
[
0.16666666666666666,
0.08333333333333333,
0.75
] |
[
66,
66,
68,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm003539831"
] | null |
data/MD/7573/MD_7711769291883887317797573.json
| null | null | null |
{"alex_mp_file_key": "261073", "alex_mp_id": "alex<agm003539831>", "alex_mp_split": "test", "chemical_system": "Dy-Er-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001195451177257, "hhi_score": 7770.894586115095, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 230.2600555419922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "7711769291883887317797573061283417252839458484091995334005392414052451190719402627726945193046763218831077203995756030508026318548089287928920750361613969", "id": "MD_7711769291883887317797573"}
|
PO_1000142402578718402252627
|
10001424025787184022526279075736049484124820824364706050495163779772031074869763731393874087911792064982866736893443427749386535368463798329630639654194947
| 2025-07-10T08:21:12
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.028224
|
CO_1493079747721905418783259
|
1493079747721905418783259969831496403462943366613661426971025061228962153967631348844942182567093068318387623119737574689060798644295622168857958765115029
|
9303805870758180640424094652946788430233641071547111349422885918354572905489933470770548940363079826360267520974341943037220855529968213653085802900211095
|
[
[
2.75749515,
0,
1.6884788045559252e-16
],
[
-1.6884788045559252e-16,
2.75749515,
1.6884788045559252e-16
],
[
0,
0,
6.96507889
]
] |
[
[
1.378747575,
1.378747575,
3.482539445
],
[
1.378747575,
1.378747575,
1.6884788045559252e-16
],
[
0,
0,
5.3622073049171775
],
[
0,
0,
1.602871585082822
]
] |
[
true,
true,
true
] |
NbNi2Zn
|
NbNi2Zn
|
A2BC
|
[
"Nb",
"Ni",
"Zn"
] |
[
0.25,
0.5,
0.25
] |
[
41,
30,
28,
28
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001134927"
] | null |
data/MD/2788/MD_8501808218319941389312788.json
| null | null | null |
{"alex_mp_file_key": "462789", "alex_mp_id": "alex<agm001134927>", "alex_mp_split": "test", "chemical_system": "Nb-Ni-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001216462908635, "hhi_score": 4054.858920593229, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 180.511947631836, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8501808218319941389312788519119396930590044478807489056863892529936388574999920637173055832048859958022648312576267266083398200913834659842693331443582535", "id": "MD_8501808218319941389312788"}
|
PO_1000176461663740914539661
|
10001764616637409145396614227580175210348214863165237960979537236356131197461027703772247456523714592279146474955826388658379218333496775954718405101018451
| 2025-07-10T08:23:34
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.012945
|
CO_8693079526188666437124961
|
869307952618866643712496132696520900968414025807928166954987852614131567265712508840023062445539132459053535869954993561943395754926718714531884046546401
|
916825196034075079704068881013790557640698616116520293125806852334110255528334437076717752744065157978322734544286060508487933664832106250869195190554182
|
[
[
3.64786711,
0,
2.2336743899882027e-16
],
[
-3.413207466651546e-16,
5.57419081,
3.413207466651546e-16
],
[
0,
0,
6.29771507
]
] |
[
[
0,
0,
6.296896996812406
],
[
-1.706603733325773e-16,
2.787095405,
2.0965993411513506
],
[
1.823933555,
0,
3.1558537296484133
],
[
1.8239335549999998,
2.787095405,
5.243803159151119
]
] |
[
true,
true,
true
] |
Ho3Tb
|
Ho3Tb
|
A3B
|
[
"Ho",
"Tb"
] |
[
0.75,
0.25
] |
[
65,
67,
67,
67
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm001829886"
] | null |
data/MD/5339/MD_7845133225226029459005339.json
| null | null | null |
{"alex_mp_file_key": "94325", "alex_mp_id": "alex<agm001829886>", "alex_mp_split": "test", "chemical_system": "Ho-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0049725234177747, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.406005859375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "7845133225226029459005339777633188378997499488700839452175983642522627655531518563588880483133726079500353729798106936682986055136729196032902634668038716", "id": "MD_7845133225226029459005339"}
|
PO_1000358481032895460256646
|
10003584810328954602566469317712459164527235067782533607642173902541963635452309564091636682558061955445271050756621479069761135991012416400106134836464583
| 2025-07-10T08:07:34
|
DS_5rjlk0wubpsf_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.01327
|
CO_4265794677379224357214856
|
4265794677379224357214856875281793179073293356045120987755504963146602488302404390772478218331863167572862003556875119066183258996805749830366466845974069
|
11414293320092879980123465059084993395713655013179664638783214840942340502800803433928655153352115796245414776023013040898740507167646380023594979698521943
|
[
[
4.02565543,
0,
2.4650030184098304e-16
],
[
-4.1113603090498975e-16,
6.714360927432116,
-2.2747797032794863
],
[
0,
0,
7.18832525
]
] |
[
[
2.012827715,
3.357180463716058,
-1.137389851639743
],
[
0,
0,
0
],
[
2.012827715,
0,
3.594162625
],
[
-2.0556801545249487e-16,
3.357180463716058,
2.4567727733602567
],
[
-3.1235463800761783e-16,
5.101138356383102,
0.14929518076161521
],
[
-9.87813928973719e-17,
1.6132225710490136,
4.764250365958898
],
[
2.0128277149999994,
5.0607117935315165,
3.628283264091191
],
[
2.012827715,
1.653649133900599,
1.2852622826293234
]
] |
[
true,
true,
true
] |
ErHo2NdSe4
|
ErHo2NdSe4
|
A4B2CD
|
[
"Er",
"Ho",
"Nd",
"Se"
] |
[
0.125,
0.25,
0.125,
0.5
] |
[
60,
67,
67,
68,
34,
34,
34,
34
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_test_agm004778394"
] | null |
data/MD/0001/MD_5520661313018965250700001.json
| null | null | null |
{"alex_mp_file_key": "474253", "alex_mp_id": "alex<agm004778394>", "alex_mp_split": "test", "chemical_system": "Er-Ho-Nd-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001293495616176, "hhi_score": 2704.045810034341, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.93161392211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "5520661313018965250700001161088092787691109241505551684343823800516698591065260362676510600950952668547572701858383890419130716379690064290019304418298533", "id": "MD_5520661313018965250700001"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 test. ColabFit, 2025. https://doi.org/10.60732/4df848c7
Cite this dataset
Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 test. ColabFit, 2025. https://doi.org/10.60732/4df848c7This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5rjlk0wubpsf_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Alex MP-20 test
Description
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
Dataset authors
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie
Publication
https://doi.org/10.1038/s41586-025-08628-5
Original data link
https://github.com/microsoft/mattergen
License
CC-BY-4.0
Number of unique molecular configurations
67521
Number of atoms
647769
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr
Properties included
energy above hull, electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 27
Size of downloaded dataset files:
42 MB
Size of the auto-converted Parquet files:
42 MB
Number of rows:
67,522