colabfit/Alex_MP-20_test · Datasets at Hugging Face

PO_1002432945104816581984033

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2025-07-10T08:07:33

DS_5rjlk0wubpsf_0

1

VASP

PBE

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

A5BC

[ "Ga", "Os", "Tb" ]

[ 0.7142857142857143, 0.14285714285714285, 0.14285714285714285 ]

[ 65, 31, 31, 31, 31, 31, 76 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002275312" ]

null

data/MD/9543/MD_1098641183338469262629543.json

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

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2025-07-10T08:13:10

DS_5rjlk0wubpsf_0

1

VASP

PBE

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003568478" ]

null

data/MD/8378/MD_5963447650316870467128378.json

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

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2025-07-10T08:16:58

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0

unknown

null

0

CO_3896325921018506236571755

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[ [ 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

A3BC

[ "Co", "Ge", "Nd" ]

[ 0.2, 0.6, 0.2 ]

[ 60, 27, 32, 32, 32 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_test_mp-14625" ]

null

data/MD/1861/MD_7240273473943977484531861.json

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

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2025-07-10T08:16:58

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.005691

CO_2584778252959143227914556

2584778252959143227914556124056724981663509511954491881269861413620089901510160064999832705944621828673220108012809292346265167175468852952386674162925294

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[ [ 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

[ 1, 1, 1 ]

[ "alex_mp_test_agm002037105" ]

null

data/MD/5062/MD_6336605914510517379865062.json

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

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2025-07-10T08:21:11

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.0847

CO_9899111615673305340108590

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[ [ -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

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

{"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

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2025-07-10T08:21:13

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.010915

CO_9702782569326296831179019

9702782569326296831179019266463645768836881937901452510840480742489585507467065546203868386243778502085436247477660907189097721216763429297895677468824985

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[ [ 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

ABCD

[ "Dy", "Ir", "Rh", "Tm" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 66, 69, 77, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001385226" ]

null

data/MD/9005/MD_1292132094108133011739005.json

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

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2025-07-10T08:24:20

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.082892

CO_2092910188069130884562868

2092910188069130884562868141801795938789752970498121250028908589607453941160433619315901392295558639506783923331964230467629754401198278333131677103595545

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[ [ -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

ABC

[ "Hg", "K", "P" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 19, 80, 15 ]

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003159561" ]

null

data/MD/9879/MD_6711678938845846967269879.json

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

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2025-07-10T08:25:07

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.4852

unknown

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

{"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

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2025-07-10T08:25:09

DS_5rjlk0wubpsf_0

1

VASP

PBE

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003426340" ]

null

data/MD/1414/MD_2213765347784743002931414.json

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

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

A3BC

[ "I", "In", "Sn" ]

[ 0.6, 0.2, 0.2 ]

[ 49, 50, 53, 53, 53 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002155084" ]

null

data/MD/5774/MD_6030296562496468386835774.json

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

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

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

{"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

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

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

{"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

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

{"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

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

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

{"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

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

A2BC

[ "Be", "Nb", "Os" ]

[ 0.25, 0.25, 0.5 ]

[ 4, 41, 76, 76 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001149381" ]

null

data/MD/8882/MD_2241466542435530406318882.json

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

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

A

[ "Cd" ]

[ 1 ]

[ 48 ]

1

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004448058" ]

null

data/MD/1777/MD_8320886780494827217671777.json

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

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

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

{"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

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

{"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

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

A2BC

[ "La", "Pt", "Sm" ]

[ 0.25, 0.5, 0.25 ]

[ 57, 62, 78, 78 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003629907" ]

null

data/MD/5048/MD_1843755902215939804105048.json

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

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

A5BC

[ "Al", "Os", "Sm" ]

[ 0.7142857142857143, 0.14285714285714285, 0.14285714285714285 ]

[ 62, 13, 13, 13, 13, 13, 76 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002249290" ]

null

data/MD/8478/MD_9546077530456338624868478.json

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

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

A5B4C

[ "Ag", "Dy", "Li" ]

[ 0.5, 0.1, 0.4 ]

[ 3, 3, 3, 3, 66, 47, 47, 47, 47, 47 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003643475" ]

null

data/MD/4098/MD_7332063053509712026564098.json

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003454756" ]

null

data/MD/7451/MD_1096741219088705848627451.json

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

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

A2BC

[ "Co", "Cu", "Ga" ]

[ 0.25, 0.25, 0.5 ]

[ 31, 31, 27, 29 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001129782" ]

null

data/MD/4200/MD_8542714702219297276304200.json

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm002185948" ]

null

data/MD/5335/MD_9383375946114667764975335.json

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

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

{"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

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

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

{"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

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

A4B2C

[ "Br", "Cd", "Li" ]

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ 3, 3, 48, 35, 35, 35, 35 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003450190" ]

null

data/MD/7664/MD_7260459249240452866347664.json

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

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003684170" ]

null

data/MD/8505/MD_1668067597367724474278505.json

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

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

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

{"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

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

{"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

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

A4BC

[ "Ag", "In", "Tb" ]

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ 65, 49, 47, 47, 47, 47 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001169696" ]

null

data/MD/8713/MD_6920872786498366596328713.json

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

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

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

{"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

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

A2BC

[ "Ag", "Cs", "Hg" ]

[ 0.5, 0.25, 0.25 ]

[ 55, 47, 47, 80 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001950324" ]

null

data/MD/4681/MD_1326336189511978562984681.json

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

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

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

{"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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm002163588" ]

null

data/MD/0029/MD_9562161271580217663130029.json

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

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

A9B2C

[ "Ag", "Cu", "Ho" ]

[ 0.16666666666666666, 0.75, 0.08333333333333333 ]

[ 67, 29, 29, 29, 29, 29, 29, 29, 29, 29, 47, 47 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003538058" ]

null

data/MD/3246/MD_1121114667581990980663246.json

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

0

unknown

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

[ 1, 1, 1 ]

[ "alex_mp_test_mp-1102390" ]

null

data/MD/6930/MD_1929049640327241463946930.json

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

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

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

{"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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003602605" ]

null

data/MD/6166/MD_7768207050053351722506166.json

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

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

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

{"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

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

{"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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003541561" ]

null

data/MD/8766/MD_1273273099768740952558766.json

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

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

A2BC

[ "Au", "Cs", "Rb" ]

[ 0.5, 0.25, 0.25 ]

[ 55, 37, 79, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm005118064" ]

null

data/MD/1122/MD_8730592594386881043981122.json

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

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

A9B2C

[ "Co", "Sm", "Tb" ]

[ 0.75, 0.08333333333333333, 0.16666666666666666 ]

[ 65, 65, 62, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003540498" ]

null

data/MD/7554/MD_3260403022389041008157554.json

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm002240970" ]

null

data/MD/6386/MD_6497361372052333209576386.json

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

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

A5B4C

[ "Be", "Cu", "Pd" ]

[ 0.1, 0.4, 0.5 ]

[ 4, 29, 29, 29, 29, 46, 46, 46, 46, 46 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003642912" ]

null

data/MD/2966/MD_1109274542914619463642966.json

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm002347210" ]

null

data/MD/1204/MD_1299135659009402191031204.json

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

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

A4B2C

[ "Cd", "Cs", "Pt" ]

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

[ 55, 55, 48, 48, 48, 48, 78 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001074719" ]

null

data/MD/5482/MD_3361145340017067876415482.json

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

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003358333" ]

null

data/MD/9607/MD_8514323576035398677579607.json

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

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

{"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

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

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

{"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

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

A8B2C

[ "Al", "Ho", "Sn" ]

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

[ 67, 67, 67, 67, 67, 67, 67, 67, 13, 13, 50 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003529116" ]

null

data/MD/1365/MD_1247904258070624249301365.json

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

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

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

{"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

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

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

{"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

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

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

{"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

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

A2B2C

[ "Ni", "Sb", "Yb" ]

[ 0.4, 0.4, 0.2 ]

[ 70, 28, 28, 51, 51 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002295063" ]

null

data/MD/7230/MD_2640050578533410578137230.json

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

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

[ 1, 1, 1 ]

[ "alex_mp_test_agm003458881" ]

null

data/MD/1177/MD_3183834643648768934771177.json

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

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

{"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

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

A2BC

[ "Co", "Ir", "Os" ]

[ 0.5, 0.25, 0.25 ]

[ 27, 27, 77, 76 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003176132" ]

null

data/MD/6672/MD_1213758115424248938036672.json

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

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

A2BC

[ "Eu", "Pb", "Zn" ]

[ 0.5, 0.25, 0.25 ]

[ 63, 63, 30, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001232399" ]

null

data/MD/0040/MD_6443164560204933583210040.json

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

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

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

{"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

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

A9B2C

[ "Dy", "Er", "Ir" ]

[ 0.16666666666666666, 0.08333333333333333, 0.75 ]

[ 66, 66, 68, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003539831" ]

null

data/MD/7573/MD_7711769291883887317797573.json

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

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

A2BC

[ "Nb", "Ni", "Zn" ]

[ 0.25, 0.5, 0.25 ]

[ 41, 30, 28, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001134927" ]

null

data/MD/2788/MD_8501808218319941389312788.json

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

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

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

{"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

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

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

{"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"}

PO_1000343519256050544577831

10003435192560505445778310977654933244695215247217011864188452045152065607700987250050413704590331666268560175884536168449332810204085478592876509595232302

2025-07-10T08:13:06

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.081393

CO_4225143945335392272463457

4225143945335392272463457039715780433580176213228407040210008402714487570808478139756828283373326164750662149444869224772452488992909251743004674253582456

3067521495462517794559250115512429304801763202342320420937962125142214155051698318307408511201347249440850461338842275070766365693992327787599171228634481

[ [ 6.169468444969229, 0, -0.16292220166903548 ], [ -3.9564413577318437e-16, 6.46135908, 3.9564413577318437e-16 ], [ 0, 0, 8.18145603 ] ]

[ [ 3.7164454686959303, 4.84601931, 5.019174838212726 ], [ 2.453022976273298, 1.61533977, 2.999358990118238 ], [ 2.209928151472388, 4.84601931, 0.6135984111111035 ], [ 3.9595402934968402, 1.61533977, 7.4049354172198605 ], [ 0.7429101156315486, 0.0016056477313800002, 5.665355183158845 ], [ 5.42655832933768, 3.23228518773138, 2.3531786451721186 ], [ 0.7429101156315484, 3.2290738922686204, 5.665355183158845 ], [ 5.42655832933768, 6.45975343226862, 2.3531786451721186 ], [ 1.499320323809063, 4.84601931, 3.3275607016401443 ], [ 4.670148121160166, 1.61533977, 4.690973126690821 ], [ 5.175621863364477, 4.84601931, 7.749309054515097 ], [ 0.9938465816047514, 1.61533977, 0.26922477381586757 ] ]

[ true, true, true ]

Cu2Dy8Te2

CuDy4Te

A4BC

[ "Cu", "Dy", "Te" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 66, 66, 66, 66, 66, 66, 66, 66, 29, 29, 52, 52 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003735453" ]

null

data/MD/6649/MD_7087588613885444155966649.json

null

{"alex_mp_file_key": "129749", "alex_mp_id": "alex<agm003735453>", "alex_mp_split": "test", "chemical_system": "Cu-Dy-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0041036925106905, "hhi_score": 3252.180953128232, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.1938705444336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "7087588613885444155966649537198107731114516959676300467745371275447641397778251345355272190799296378725219247620617479758814880073024417306387567291578419", "id": "MD_7087588613885444155966649"}

PO_1000397647593361418977678

1000397647593361418977678333685652874897699675109067309542830440983826245563468908661608197972798945501755522049653318645009134133871724189402006515878656

2025-07-10T08:16:54

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.088117

CO_9480081724452953047747722

9480081724452953047747722058181678047322337503818327351720445988438124993735449473021761239160206614427157903514788965420993042555541087047178401724429267

5825663945260116349603965517609315668858979875423345738879111783288322700184220943834308944044924439548053197408650323078550738364248576192009522479251017

[ [ 4.70282804, 0, 2.8796516530632106e-16 ], [ -2.74597798422573e-16, 4.4845223718995335, -1.5258561536047437 ], [ 0, 0, 7.35297945 ] ]

[ [ 0, 0, 0 ], [ -1.8300024100851313e-16, 2.9886207376024667, 1.4306378730914928 ], [ -9.159755741405984e-17, 1.4959016342970664, 4.396485423303764 ], [ 2.35141402, 2.2422611859497668, -0.7629280768023717 ], [ 2.35141402, 0.7602500457830931, 2.234390395543632 ], [ 2.3514140199999995, 3.72427232611644, 3.5927329008516256 ] ]

[ true, true, true ]

In5Tb

A5B

[ "In", "Tb" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 65, 49, 49, 49, 49, 49 ]

6

2

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001194060" ]

null

data/MD/0269/MD_8840160061335789347380269.json

null

{"alex_mp_file_key": "96380", "alex_mp_id": "alex<agm001194060>", "alex_mp_split": "test", "chemical_system": "In-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003082666199894, "hhi_score": 2238.4914381397334, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.31962203979492, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "8840160061335789347380269636493001643014539913605743008309325000003933157339254056357885430007259333339984332560259581669997563502904517497479317537738693", "id": "MD_8840160061335789347380269"}

PO_1000377434968551422705748

10003774349685514227057481179981642587348758062149536332215564542710880678005233829833164011969393794427648830072509885374740771065566445479892710234698437

2025-07-10T08:25:08

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.031997

CO_6858918489338804710519854

6858918489338804710519854568182748532637668910169007990606596363203074380543700745514878048830203016877256834270857529785167487960977073033450614424366423

9160069890010955398788708940518746312811362127561209453193293344083301378438064521727683940192802012319412359340270128301239046682386302298024847995608105

[ [ 3.1481857017767387, -5.3179329412343765, 0.5304896470689258 ], [ -6.179925887932412, 0, 0.5304896470689258 ], [ 0, 0, -11.8687552 ] ]

[ [ 0.03881517187368843, -3.545288627489585, 0.5304896470689259 ], [ -3.0705553580293623, -1.7726443137447925, 0.5304896470689259 ], [ -2.3105176171189754, -0.4527376475296596, -2.7607464812846176 ], [ -0.7480107056743409, -1.3120750881841226, -8.574788667922048 ], [ -0.7212225690366973, -4.865195293704717, -8.04702942457753 ], [ 0.7874382581002741, -2.2188744953664785, -2.760746481284618 ], [ -2.2837294804813313, -4.005857853050254, -2.232987237940101 ], [ -3.8191784442559475, -3.099058445867898, -8.04702942457753 ], [ 0, 0, 0 ], [ 1.5973711989167738, -4.433817496088832, -5.403887952931075 ], [ -4.629111385072447, -0.8841154451455449, -5.403887952931075 ], [ -1.5158700930778366, -2.6589664706171883, -5.403887952931075 ] ]

[ true, true, true ]

ErLa2Tm3Y6

A6B3C2D

[ "Er", "La", "Tm", "Y" ]

[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]

[ 57, 57, 39, 39, 39, 39, 39, 39, 68, 69, 69, 69 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004631503" ]

null

data/MD/0191/MD_2459388147353191328730191.json

null

{"alex_mp_file_key": "255174", "alex_mp_id": "alex<agm004631503>", "alex_mp_split": "test", "chemical_system": "Er-La-Tm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -7.179923037259856e-06, "hhi_score": 2920.4294265847293, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.523223876953125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "245938814735319132873019133919922524919192422136582156970793601161633839281798179986731446512753835450529727620604361213761099530147099961857927731779645", "id": "MD_2459388147353191328730191"}

PO_1000431580578679508653620

1000431580578679508653620001061747218650786566293289687124090878871573527624267249239876527455936898144199415588271806635520796831465646538715563371574035

2025-07-10T08:25:09

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.041453

CO_5849692914139082901299631

5849692914139082901299631319157221777545640078871384351270422496298419305911123334017586544457337953824066283906830351895180464015504819865107920044549599

722234494173506790573846849970667151748477673113192395277527735894741215777671106474850975596262214517729892577450305027484674661637553784614655989574061

[ [ 4.15037629, 0, 2.541372519402783e-16 ], [ -2.075188143791858, 5.202016831637362, -0.7616202896408291 ], [ 0, 0, 8.7414899 ] ]

[ [ 9.179108111366167e-10, 3.9523399695849006, 4.833870263600512 ], [ 0, 0, 0 ], [ 2.0751881452902308, 1.2496768620524614, 3.145999346758658 ], [ 7.693027837300808e-10, 3.312463392241268, 1.3519219416342676 ], [ 2.075188145438839, 1.8895534393960942, 6.627947668724903 ], [ 2.075188145512997, 2.2088629082733022, 0.46008831827595353 ], [ 2.2851395951340212e-10, 0.983935161499039, 5.423799352879714 ], [ 2.0751881459796278, 4.218081670138323, 2.556070257479456 ], [ 6.951448888278953e-10, 2.99315392336406, 7.519781292083217 ] ]

[ true, true, true ]

Al2Nd3Rh4

A4B3C2

[ "Al", "Nd", "Rh" ]

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

[ 60, 60, 60, 13, 13, 45, 45, 45, 45 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002248329" ]

null

data/MD/4334/MD_8596542779784914960984334.json

null

{"alex_mp_file_key": "110512", "alex_mp_id": "alex<agm002248329>", "alex_mp_split": "test", "chemical_system": "Al-Nd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 3.258595321693319e-07, "hhi_score": 5219.115956817013, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 116.7025909423828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8596542779784914960984334670447964274392490997020337842370647644876536296927517123416989012315319469484032534658528231968856895390866433506138087115758239", "id": "MD_8596542779784914960984334"}

PO_1000461431009274446156940

10004614310092744461569402824403859712394412984843005919489513800332461144344787159970994895987423290782785667953505524293880325279034287162786299872426397

2025-07-10T08:07:35

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.062934

CO_1355740180365260329692605

1355740180365260329692605602540675010845684944425967806359676738922526830711554159001005718584837294811487578130522610202230143056341511206181985137194155

8151489723153823990076216325684070294564355006923508239805278559965683117975973631544290441961871643582360574295721934972484489055091627856768112897811788

[ [ 3.93221003, 0, 2.4077842134073086e-16 ], [ -2.4640819017669555e-16, 4.024151132363299, -1.5607901003820808 ], [ 0, 0, 5.96808567 ] ]

[ [ -2.0860740212870307e-16, 3.406817415012127, 2.8156375481502742 ], [ 1.966105015, 0.5350145147837198, 1.3794163333311749 ], [ 1.966105015, 1.7474700839298254, 4.50546400696102 ], [ -1.4444685645653223e-16, 2.3589961866082816, 0.11406289102003088 ] ]

[ true, true, true ]

GaHoNdRh

ABCD

[ "Ga", "Ho", "Nd", "Rh" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 60, 67, 31, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm005207821" ]

null

data/MD/4407/MD_1200294686798513875594407.json

null

{"alex_mp_file_key": "362524", "alex_mp_id": "alex<agm005207821>", "alex_mp_split": "test", "chemical_system": "Ga-Ho-Nd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -1.3901207639727563e-05, "hhi_score": 3972.911237469458, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 89.57617950439453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "12002946867985138755944076580140498871337557769143252643085104346735385551623178576990481616276352598495674080046696573929726029554119628893434825628299824", "id": "MD_1200294686798513875594407"}

PO_1000440595895336895873557

10004405958953368958735573941351926491842432049266620065775676349952867231903211887822074887004106539854836302696736027796091669241055293486882900310893499

2025-07-10T08:07:35

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.024628

CO_1019087585629917393092858

10190875856299173930928583366695862238148708923136251479119534394585415965222489756962741585710231754476316189558567185292607952570429041013404169414745788

12024581796922090868418430684172756494599390452916776197609639267658043171114770727273189257708484590564090647349805729732339271425599335222259696373087909

[ [ 1.363591757631555, 3.8568199143654227, 2.3618102050000003 ], [ 1.363591757631555, 3.8568199143654227, -2.3618102049999994 ], [ -2.7271835152631096, 3.8568199143654227, 0 ] ]

[ [ 2.220446049250313e-16, 5.785229871548134, 4.440892098500626e-16 ], [ 0, 0, 0 ], [ 2.220446049250313e-16, 2.8926149357740676, -4.0169002013534725e-17 ], [ 2.220446049250313e-16, 8.6778448073222, 6.661338147750939e-16 ] ]

[ true, true, true ]

Cu2ScTm

A2BC

[ "Cu", "Sc", "Tm" ]

[ 0.5, 0.25, 0.25 ]

[ 69, 21, 29, 29 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003626387" ]

null

data/MD/6318/MD_5040981062453711394656318.json

null

{"alex_mp_file_key": "242964", "alex_mp_id": "alex<agm003626387>", "alex_mp_split": "test", "chemical_system": "Cu-Sc-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 2.4307451336508124e-07, "hhi_score": 2688.2220382216988, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.9936294555664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "5040981062453711394656318268420705373284920796583349005845317104451716976026171072123128290290578700827756503819924242881438554571486796157664160415872874", "id": "MD_5040981062453711394656318"}

PO_1000480650773775358417682

10004806507737753584176826083564853082700003311939907582960322399390126245943225728426067199861168341598093029281156935962627528195344831872016989077341356

2025-07-10T08:16:56

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0

CO_1718126362986596312251465

1718126362986596312251465823592792679190920645448045118558277704927562671288044804610995491171882790061024238539259949378358391782474734035770522457411294

7089458483913086136240789926723732596902160011058657311723167993804426000966812031507189996154276572945280174400718995564322868709076194801719244216088811

[ [ 3.15950878, 0, 1.9346411571524795e-16 ], [ -3.0673863150624e-16, 5.00942201, 3.0673863150624e-16 ], [ 0, 0, 9.8799085 ] ]

[ [ 1.57975439, 0.9372670158912683, 3.5784822096912356 ], [ 1.5797543899999997, 3.441978020891268, 1.3614720403087652 ], [ 1.57975439, 1.5674439891087317, 8.518436459691236 ], [ 1.5797543899999997, 4.072154994108732, 6.301426290308766 ], [ -2.087582361749794e-16, 3.4092807219244765, 3.8875194244297955 ], [ -5.538892042185938e-17, 0.9045697169244766, 1.0524348255702052 ], [ -2.513497110843806e-16, 4.104852293075523, 8.827473674429797 ], [ -9.798039533126061e-17, 1.600141288075523, 5.992389075570205 ] ]

[ true, true, true ]

Al4Sc4

AlSc

AB

[ "Al", "Sc" ]

[ 0.5, 0.5 ]

[ 21, 21, 21, 21, 13, 13, 13, 13 ]

8

2

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004469538" ]

null

data/MD/4122/MD_4476716915444779575424122.json

null

{"alex_mp_file_key": "61992", "alex_mp_id": "alex<agm004469538>", "alex_mp_split": "test", "chemical_system": "Al-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -4.253308070598766e-06, "hhi_score": 3187.256994620268, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.00013732910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pbam", "hash": "4476716915444779575424122737387950042522653716914795169048014296627814844263524396207178750304564525240939652346128997802919102567555416913119754892349608", "id": "MD_4476716915444779575424122"}

PO_1000415070941435193266532

10004150709414351932665327754253223529804699818551635642234448915906353456179604249969104848219646418907054229946193469317143625689826779697244086130720977

2025-07-10T08:23:31

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.048633

CO_1265261932820640417846451

12652619328206404178464514284838507473492714960985206850248106151948746245955001790761781106320359469355085388428849854660934863725621599738776478784236082

9852785383957118395733534721461212656840527915713802697573972206615624715225001188274969350868040916415006297336182783026977705103013310143923305308338667

[ [ 3.2697126, 0, 2.0021215348608852e-16 ], [ -2.6444592639902725e-16, 4.31872972, 2.6444592639902725e-16 ], [ 0, 0, 4.31872972 ] ]

[ [ 0, 0, 0 ], [ -1.3222296319951362e-16, 2.15936486, 2.15936486 ], [ 1.6348562999999998, 2.15936486, 2.3232903994255786e-16 ], [ 1.6348563, 0, 2.15936486 ] ]

[ true, true, true ]

FeRh2Sc

A2BC

[ "Fe", "Rh", "Sc" ]

[ 0.25, 0.5, 0.25 ]

[ 21, 26, 45, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002354511" ]

null

data/MD/8578/MD_4789270815452189570088578.json

null

{"alex_mp_file_key": "445184", "alex_mp_id": "alex<agm002354511>", "alex_mp_split": "test", "chemical_system": "Fe-Rh-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0699509474266038, "hhi_score": 6284.728441992169, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 159.06654357910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4789270815452189570088578651858228224565764958871766157919873727396845052004360112666724960807933522995406640440636814386454150368749555749886619745293073", "id": "MD_4789270815452189570088578"}

PO_1000429165209730045313765

10004291652097300453137654168509581768189268577575186151791016526334356092772241383337870525693424753596516132420868680196950879818535427741466455475978471

2025-07-10T08:24:23

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

3.0904

unknown

null

0.061225

CO_1174401512305748825505101

11744015123057488255051010059714827503201314376505277903595204515139977681990475048062312869979341358118723527263569730798157524639546058816533280468256290

7004159368411680464969194198725333656703589640207695886565045885232718908487144845952822199689681454243868172553483721014754242008152181656818253696432950

[ [ 5.22955, 0, 3.2021758342405204e-16 ], [ -3.374511805756933e-16, 5.510996, 3.374511805756933e-16 ], [ 0, 0, 7.608652 ] ]

[ [ 2.7432388957499994, 1.7697351234879999, 3.8043260000000005 ], [ 0.12846389574999978, 3.741260876512, 2.369523027965939e-16 ], [ 2.664476643199999, 4.191878486444, 1.9144966248920003 ], [ 0.049701643199999916, 1.3191175135559998, 1.889829375108 ], [ 0.049701643199999916, 1.3191175135559998, 5.718822624892 ], [ 2.664476643199999, 4.191878486444, 5.694155375108001 ], [ 3.5347051405, 0.379724157388, 5.209955979132001 ], [ 0.9199301404999997, 5.131271842612, 6.2030220208680005 ], [ 4.08482765275, 2.920298824384, 2.2905618586440006 ], [ 1.4700526527499997, 2.590697175616, 1.5137641413560001 ], [ 1.4700526527499997, 2.590697175616, 6.094887858644 ], [ 4.08482765275, 2.920298824384, 5.318090141356001 ], [ 0.9199301404999997, 5.131271842612, 1.4056299791320004 ], [ 3.5347051405, 0.379724157388, 2.3986960208680004 ], [ 0.7206895150499998, 1.246162948508, 3.804326 ], [ 3.3354645150499995, 4.264833051491999, 4.653840043716539e-16 ], [ 2.1720256083499994, 3.9083818302119995, 3.8043260000000005 ], [ 4.786800608349999, 1.6026141697879996, 3.9123881782357486e-16 ] ]

[ true, true, true ]

Mg2O12Ta4

MgO6Ta2

A6B2C

[ "Mg", "O", "Ta" ]

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ 12, 12, 73, 73, 73, 73, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_test_mp-1048795" ]

null

data/MD/0825/MD_9806229378479168665880825.json

null

{"alex_mp_file_key": "26862", "alex_mp_id": "mp-1048795", "alex_mp_split": "test", "chemical_system": "Mg-O-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": 1.6567739650888612e-06, "hhi_score": 3727.2105625839854, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 157.6812744140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmn2_1", "hash": "9806229378479168665880825543644857306338419354444045483486211763130564805849739817192503280704166472490342865628995620777167689767475861827436796319286736", "id": "MD_9806229378479168665880825"}

PO_1000491612447050174480382

10004916124470501744803823978407766596600280389388508337715546884355144932944544792988959297494443557849276022004050972356494015937715084907209416797322248

2025-07-10T08:25:08

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.060409

CO_3803990394976432715999794

3803990394976432715999794986028956861415589091986301769317342131083250167043739659875260541931472959379786162582018759809694280105195535865311861300220150

8145747432700503543155188311949852034133912440879115283362063249415856885086358153077496532319971778315308492539119810188115412930982131056066267792543965

[ [ -1.784243937915819, -3.4112875891049654, -1.04052871382474 ], [ -3.8497284898510595, 0, -1.04052871382474 ], [ 0, 0, -7.64184074 ] ]

[ [ -4.2346508645403205, -2.5640189268950278, -7.258240845083236 ], [ -1.3988721412459941, -0.846996543798954, -2.466320009104324 ], [ -5.632920734133787, -3.410650804050707, -2.0849484638922684 ], [ -2.818487385836818, -1.7065527321305995, -4.855894999762411 ] ]

[ true, true, true ]

GaSeTbY

ABCD

[ "Ga", "Se", "Tb", "Y" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 65, 39, 31, 34 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm005213334" ]

null

data/MD/9788/MD_1018305164831522992869788.json

null

{"alex_mp_file_key": "568703", "alex_mp_id": "alex<agm005213334>", "alex_mp_split": "test", "chemical_system": "Ga-Se-Tb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001468182837442, "hhi_score": 2537.9204452198683, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.85784530639648, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "10183051648315229928697880466363209444730353876107027889959955352717035711408314961571818925046612925410950761537258861344389327785798774017862362209088961", "id": "MD_1018305164831522992869788"}

PO_1000561338564836701435992

10005613385648367014359924936433933335482042555463656321340314252790829111601519977163207888787615503677738227121661428976377320278637723855955750214168550

2025-07-10T08:07:32

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.033432

CO_1293144686952832618992590

12931446869528326189925901240446975916942704644288989951164452734066702152362554368008796174959855842669156016346856481431476309305951220317754941672853843

6378163530758375327372562776814709317000153880949186333606947655352439699374618057222374484959200948340867289637125426235710599425598870433577065859835418

[ [ 3.82954495, 0, 2.344919982604205e-16 ], [ -4.3872982356345763e-16, 7.16500176, 4.3872982356345763e-16 ], [ 0, 0, 7.16500176 ] ]

[ [ -2.1936491178172882e-16, 3.58250088, 3.58250088 ], [ 0, 0, 0 ], [ 1.914772475, 1.265931139961376, 2.316569740038624 ], [ 1.9147724749999997, 2.316569740038624, 5.899070620038624 ], [ 1.9147724749999995, 5.899070620038624, 4.848432019961376 ], [ 1.9147724749999997, 4.848432019961376, 1.2659311399613764 ], [ -2.735615227719957e-16, 4.467598706214067, 6.279903933785933 ], [ -5.4196610990266886e-17, 0.8850978262140672, 4.467598706214067 ], [ -3.8453321257319073e-16, 6.279903933785933, 2.6974030537859335 ], [ -1.6516830079146194e-16, 2.697403053785933, 0.8850978262140673 ] ]

[ true, true, true ]

Ga4Mg2Zr4

Ga2MgZr2

A2B2C

[ "Ga", "Mg", "Zr" ]

[ 0.4, 0.2, 0.4 ]

[ 12, 12, 40, 40, 40, 40, 31, 31, 31, 31 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002160630" ]

null

data/MD/1341/MD_5208919862967045871791341.json

null

{"alex_mp_file_key": "17271", "alex_mp_id": "alex<agm002160630>", "alex_mp_split": "test", "chemical_system": "Ga-Mg-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 7.512780854072498e-07, "hhi_score": 2170.6148775704146, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 106.83773040771484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "5208919862967045871791341790169245467367363071820340258807894475154983413504411445793930847471528227499593422875360686293342192139399070834224702249556705", "id": "MD_5208919862967045871791341"}

PO_1000539980014477661836275

10005399800144776618362759805956260848337882223661859903331488605684024471488981007666763523869727580458630040565845675393471777645227519625190359057390051

2025-07-10T08:07:35

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.031455

CO_5977863941003069971680037

5977863941003069971680037908832044747460789780102967608708893614986242740754014627752917996485491917483321605470096325723139879005720282545286236585406362

7589550243691706714080791685486604307087215997590083066822899612323417900321096164194127706600934579294020428192675369697974330416854679265509101986819078

[ [ 3.36055201, 0, 2.0577446312073522e-16 ], [ -2.0577446312073522e-16, 3.36055201, 2.0577446312073522e-16 ], [ 0, 0, 6.69255822 ] ]

[ [ 0, 0, 5.0204536022031405 ], [ 0, 0, 1.672104617796859 ], [ 1.680276005, 1.680276005, 2.0577446312073522e-16 ], [ 1.680276005, 1.680276005, 3.34627911 ] ]

[ true, true, true ]

IrLu2Rh

A2BC

[ "Ir", "Lu", "Rh" ]

[ 0.25, 0.5, 0.25 ]

[ 71, 71, 77, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001143193" ]

null

data/MD/1640/MD_1293558829464833149071640.json

null

{"alex_mp_file_key": "343668", "alex_mp_id": "alex<agm001143193>", "alex_mp_split": "test", "chemical_system": "Ir-Lu-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 6.294560282955219e-05, "hhi_score": 5669.602740225081, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 163.04901123046875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12935588294648331490716401433253069793424663061674927843233589745822574230112333080154437924641337407400220475332145380048933109907022178588258417483261198", "id": "MD_1293558829464833149071640"}

PO_1000505014094867735134694

10005050140948677351346943578825643862722144797116554042025424502316321225288516456930185711171084621404328751764980817945709176666205533387726135455639474

2025-07-10T08:13:06

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.008045

CO_5134889030362497564773591

5134889030362497564773591994721606323706082497929741875610029039074684369153918340401775546177037757101892554319080601657848472200180658780705340616015800

6130427329240322829297266532529211954164661603977208992126212802789832135877159927253707506712598291190598570647852382425653905821883640660252000624522596

[ [ -3.73650482590954, -6.777374415451217, -3.0529434225258694 ], [ 0, 0, 8.3195394 ], [ -4.1159307297098655, 6.777374415451217, -2.518143381376372 ] ]

[ [ -3.7612972252848778, 4.796246077651107, 0.047876142459179 ], [ -4.091138330334528, -4.796246077651107, 2.7005764536385795 ], [ -5.31332908536273, 1.9811283378001108, 2.2354619029587703 ], [ -2.539106470256675, -1.9811283378001108, 0.5129906931389885 ], [ -3.015463847679229, -5.2823816547981455, -0.6175374645944379 ], [ -4.836971707940177, 5.282381654798146, 3.3659900606921966 ], [ -2.536872970701424, 1.4949927606530715, 0.12400563711753972 ], [ -5.3155625849179815, -1.494992760653071, 2.624446958980219 ], [ -2.4280839324548302, 0.11280899050272108, 3.4223793802375657 ], [ -5.424351623164575, -0.11280899050272139, -0.6739267841398074 ], [ -3.9190277087046765, -2.5915056583512954, -2.7956777063852143 ], [ -3.9334078469147293, 2.5915056583512945, 5.544130302482972 ], [ -2.3383719217775583, -2.614578958453723, 3.2959304832722864 ], [ -5.514063633841847, 2.614578958453723, -0.5474778871745279 ], [ -4.890674564656389, -6.369158876949982e-17, 4.849740464835312 ], [ -2.9617609909630156, 1.9943029621568476e-16, 6.218251531262447 ], [ -2.0579653648549328, 3.3886872077256087, 2.9006980093118138 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ag2Co4Dy12

AgCo2Dy6

A6B2C

[ "Ag", "Co", "Dy" ]

[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]

[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 27, 27, 27, 27, 47, 47 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003498479" ]

null

data/MD/7745/MD_3256270241773989459457745.json

null

{"alex_mp_file_key": "517274", "alex_mp_id": "alex<agm003498479>", "alex_mp_split": "test", "chemical_system": "Ag-Co-Dy", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6654745144010956e-06, "hhi_score": 2908.0154449452484, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.31990432739258, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "3256270241773989459457745808121932169787485977333934390384934524558271644803657399042272675509120394324008140607747335665266706337859456323213577085686793", "id": "MD_3256270241773989459457745"}

PO_1000569397514966887497875

10005693975149668874978752135536259553282705626198748013889359555894272969364289394359418129462414019593017885426631734712032611735957172634609578328771395

2025-07-10T08:13:07

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.01406

CO_4358815919102656503427569

4358815919102656503427569163578187274619084823555890875420277118892605694896567734255551244574188475316715025869518808056666266295177308156286397363842325

1299471805582892747917749999276634675053462672999052594757611576310934065771382952051560369149788380191716422053978975584836322930603000790111405714909823

[ [ 5.031822521769215, 0, 2.7791545780693383 ], [ 1.6406900864965568, 4.757887451604237, 2.781266431490313 ], [ 0, 0, 5.75591722 ] ]

[ [ 4.970408326223506, 3.4219080062975324, 8.418673932042369 ], [ 1.7021042820422658, 1.3359794453067044, 2.8976642975172826 ], [ 0, 0, 0 ], [ 3.336256304132886, 2.3789437258021184, 5.658169114779826 ], [ 5.149293192472307, 3.1691934804098167, 5.992266734537562 ], [ 2.7486285715607384, 4.055434851404368, 4.670940151598428 ], [ 3.9378200095220963, 1.6014727053119389, 3.9083223810806644 ], [ 2.7346925987436763, 3.1564147462922985, 7.408015848478986 ], [ 3.9238840367050334, 0.7024526001998689, 6.645398077961223 ], [ 1.523219415793466, 1.5886939711944201, 5.324071495022088 ] ]

[ true, true, true ]

Ca2O6SbTb

A6B2CD

[ "Ca", "O", "Sb", "Tb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 20, 20, 65, 51, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002364773" ]

null

data/MD/6646/MD_7630964941724011821566646.json

null

{"alex_mp_file_key": "549778", "alex_mp_id": "alex<agm002364773>", "alex_mp_split": "test", "chemical_system": "Ca-O-Sb-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2352.880831323593, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 118.12255859375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7630964941724011821566646618859362556339430515043234978852710162245970865449973956784051944789740602402701803666827942987083675603374469154852215481182395", "id": "MD_7630964941724011821566646"}

PO_1000548508371173962356363

10005485083711739623563630871000194739461062777170395621122900402373111435006762281069659862334661698798426287361121854899445732150930459026520955719103898

2025-07-10T08:16:54

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.090471

CO_5299810237094106960240445

5299810237094106960240445669475594292835734849366766515190877801419822401602220869270982287734707070780145706339953892707124903087540947305860965027469136

7615887389131297014775848932041379447168758131850860421092725113375687318756300459691965655609454302185480175719950849958872035614116924858633131466789466

[ [ 3.2823224, 0, 2.0098428104648292e-16 ], [ -2.4298616315506815e-16, 3.96826519, 2.4298616315506815e-16 ], [ 0, 0, 6.94486491 ] ]

[ [ 0, 0, 3.176214798761348 ], [ 0, 0, 0.21493467953741519 ], [ 1.6411611999999998, 1.984132595, 1.6768473553303742 ], [ 1.6411611999999998, 1.984132595, 5.3493006702681605 ] ]

[ true, true, true ]

Ag2CdPb

A2BC

[ "Ag", "Cd", "Pb" ]

[ 0.5, 0.25, 0.25 ]

[ 48, 47, 47, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003166938" ]

null

data/MD/7739/MD_6543489584584831519827739.json

null

{"alex_mp_file_key": "344435", "alex_mp_id": "alex<agm003166938>", "alex_mp_split": "test", "chemical_system": "Ag-Cd-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.311405603366792e-08, "hhi_score": 1533.8175920906688, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.69783782958984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "6543489584584831519827739984745598188625154838279769665908578489133504199445910752894527975055222841307096584686110250165141020156097839156030135863501734", "id": "MD_6543489584584831519827739"}

PO_1000598608164617856454439

10005986081646178564544390297684566270004311179182463876465437256331580504605079398944501487863396041229206643387225860361664696687074865456773026025830027

2025-07-10T08:23:31

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.024167

CO_8306577197683786413250217

8306577197683786413250217932975494280709237478013260989810461825845781336918691009886395624443067550739301764409925034265092438584524097339012398341183073

10466188912363477503310109215019396728985374832453521304631788377375632292979873315141206655758459919021806105342027339893087005299356743141505007910871858

[ [ -1.7761266735038828, -3.1740879584644888, -0.5559577075357438 ], [ -3.6372325095326574, 0, -0.5559577075357438 ], [ 0, 0, -12.17588058 ] ]

[ [ 0, 0, 0 ], [ -4.073058491407993, -2.3882113627730406, -9.880541368703216 ], [ -1.3403006916285458, -0.7858765956914481, -3.4072546263682697 ], [ -2.70667959151827, -1.5870439792322444, -6.643897997535744 ] ]

[ true, true, true ]

HoLaPr2

A2BC

[ "Ho", "La", "Pr" ]

[ 0.25, 0.25, 0.5 ]

[ 57, 59, 59, 67 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm001976236" ]

null

data/MD/6660/MD_5613458731265253473426660.json

null

{"alex_mp_file_key": "233431", "alex_mp_id": "alex<agm001976236>", "alex_mp_split": "test", "chemical_system": "Ho-La-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -7.10930611723283e-05, "hhi_score": 3099.9999999999995, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.01127624511719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5613458731265253473426660547671677407942021751378684225843601403320348276013857827695094190886538773826880132267137659071269017954841497138851528462147231", "id": "MD_5613458731265253473426660"}

PO_1000502733606072556197405

10005027336060725561974055126573949311191779993534315151102629431191006193144167810722554746781936345897180646185272104402224616235845034586657618463944325

2025-07-10T08:23:33

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.048518

CO_1009547102538817666816760

10095471025388176668167608672925484003768037181080946888477276957919041095659691335818211348330496248869828906815286203867791495029732103817114717398176773

8837935532021739872509504161615725160067064033552246792267778708613210392934765817755817682437497087902731692891805046358944954874872487895002542177083848

[ [ 6.8422365906390725, 0, 0.07021946745315596 ], [ 0.3830512532360837, 7.0333549714120425, 0.06659844976575637 ], [ 0, 0, 8.09217842 ] ]

[ [ 0, 0, 4.04608921 ], [ 0, 0, 0 ], [ 3.745443711753748, 3.6090463255449268, 6.280940085912941 ], [ 3.479844132121408, 3.4243086458671157, 1.9480562513059714 ], [ 5.8062275495372315, 6.225704481012989, 1.8551579824900193 ], [ 5.792550414845668, 1.9776597805930027, 0.10777382738469783 ], [ 1.6513733329793419, 0.8800505804708735, 2.03198537145772 ], [ 1.4190602943379242, 0.8076504903990529, 6.373838354728893 ], [ 1.4327374290294874, 5.05569519081904, 8.121222509834213 ], [ 5.573914510895815, 6.1533043909411695, 6.197010965761192 ], [ 5.408732021815871, 2.3250039148620285, 4.075454062303333 ], [ 1.816555822059285, 4.708351056550014, 4.153542274915579 ] ]

[ true, true, true ]

Cl8MnNdTl2

A8B2CD

[ "Cl", "Mn", "Nd", "Tl" ]

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

[ 60, 25, 81, 81, 17, 17, 17, 17, 17, 17, 17, 17 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004915277" ]

null

data/MD/1857/MD_1189194072226139074431857.json

null

{"alex_mp_file_key": "369539", "alex_mp_id": "alex<agm004915277>", "alex_mp_split": "test", "chemical_system": "Cl-Mn-Nd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0102518509530329, "hhi_score": 4069.7364828560494, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.729697227478027, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "11891940722261390744318571603014162112574575337130313691101437521799559667254378451801511571921141941767475631965044429412476083104573376083541290668400389", "id": "MD_1189194072226139074431857"}

PO_1000596685733856473043176

10005966857338564730431769139273670640658176583571231853951698464176224252748415129252338016210930095832367236809850688205562974083543944762726611088500693

2025-07-10T08:23:34

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.044373

CO_5575428108079639012650393

5575428108079639012650393153316338280510383368801624216602930806027954183980936852442408267882076318799811296029672659893736023754252720308326190615585076

10193624855080545025309267430097370141631853908422693361914246518405856031325396014300443967041110173313090184638231698238250703790286701618348138305946144

[ [ 1.3454460312691083, 3.805496049723656, 2.3303808850000003 ], [ 1.3454460312691083, 3.805496049723656, -2.3303808849999994 ], [ -2.6908920625382162, 3.805496049723656, 0 ] ]

[ [ -1.3454460011244386e-8, 7.140972314059025, -2.3303808194476822e-8 ], [ -0.6753945870920833, 5.2306679820759845, -1.169817740000491 ], [ 1.3507891338207854, 5.2306679820759845, -2.3303808194476822e-8 ], [ -0.6753945870920833, 5.2306679820759845, 1.1698176933928741 ], [ -1.8772672999858478e-16, 2.8541220372927425, 2.220446049250313e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Mn4OsRu

A4BC

[ "Mn", "Os", "Ru" ]

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ 25, 25, 25, 25, 76, 44 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003199917" ]

null

data/MD/6122/MD_7419401718109314467366122.json

null

{"alex_mp_file_key": "438231", "alex_mp_id": "alex<agm003199917>", "alex_mp_split": "test", "chemical_system": "Mn-Os-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0294515799856541, "hhi_score": 5743.458376402973, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 249.14292907714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "7419401718109314467366122724680684157227055543409135843851141902941297135416371920900149958855081405326762852556788819304993530450299953776896132732722589", "id": "MD_7419401718109314467366122"}

PO_1000674686322993366182906

1000674686322993366182906161076284298380085356609744322063916645359694539784699221790798532984439301852531060792053819769295265237437107005021463603834946

2025-07-10T08:07:35

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.012253

CO_4935158371227355368870536

4935158371227355368870536165502402515673799180580782651224584225084870676668252822990061070411030905403834256898319543211768880220530517557861776183101128

9550101556950408788140229663300974521541639669430472250769345957538136994222910100885010087248813345984963703884350869907215789350733376939284141021314046

[ [ 4.46551429, 0, 2.7343388908976326e-16 ], [ -2.1779729682067788, 4.984342762412238, 3.330681280435538e-16 ], [ 0, 0, 6.86558413 ] ]

[ [ 2.249434410009567, 0.8568358849004294, 5.149188097500001 ], [ 0.038106911783654426, 4.1275068775118084, 1.7163960325000005 ], [ 2.2731463516231467, 3.7617374133812054, 3.834286893636875 ], [ 0.014394970170074165, 1.2226053490310327, 3.031297236363126 ], [ 0.014394970170074165, 1.2226053490310327, 0.4014948286368743 ], [ 2.2731463516231467, 3.7617374133812054, 6.464089301363127 ], [ 0.03361067618439966, 2.8974347338055444, 5.149188097500001 ], [ 2.253930645608821, 2.0869080286066937, 1.7163960325000005 ] ]

[ true, true, true ]

Au2Er2Zn4

AuErZn2

A2BC

[ "Au", "Er", "Zn" ]

[ 0.25, 0.25, 0.5 ]

[ 68, 68, 30, 30, 30, 30, 79, 79 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002324059" ]

null

data/MD/0207/MD_2605384816365092597840207.json

null

{"alex_mp_file_key": "188866", "alex_mp_id": "alex<agm002324059>", "alex_mp_split": "test", "chemical_system": "Au-Er-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.775886542647679e-07, "hhi_score": 1947.3511613277824, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.57320404052734, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "2605384816365092597840207844698781448787964533905027061838158135714520995377158138995653152284177051628813891435082098211924788755820595832851480469856727", "id": "MD_2605384816365092597840207"}

PO_1000656865363444959505538

10006568653634449595055384721916005615624807299174983131405061653876920205814739262274156318577662419731486959213262077609506016882761109086825134506566720

2025-07-10T08:23:30

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.077757

CO_9125576753141675877152664

9125576753141675877152664088954304548445120670342375073219708376488056755826414621103176447838048434488494452694154823871507385229775406758975226818000408

10597218282926980943517472617630558438605417338094383972826097758010279278856626309252205597051903100564626532206207048917318556790051690655288274913555217

[ [ -0.18481609073508617, 4.313236721774042, 2.6435191883678426e-16 ], [ 4.31719446, 0, 2.6435191883678426e-16 ], [ 0, 0, -8.63262805 ] ]

[ [ 4.247513511218465, 0.06675915653807096, -2.1581570124999985 ], [ -0.11513514195355169, 4.246477565235971, -6.474471037499999 ], [ 2.0661891846324574, 2.156618360887021, -8.63262805 ], [ 2.0661891846324574, 2.156618360887021, -4.316314025 ], [ -0.09240804536754309, 2.156618360887021, -8.63262805 ], [ 2.15859723, 0, -4.316314025 ], [ 2.15859723, 0, -8.63262805 ], [ -0.09240804536754309, 2.156618360887021, -4.316314025 ], [ 1.918782509355963, 2.297844126058403, -2.1581570124999985 ], [ 2.213595859908951, 2.0153925957156393, -6.474471037499999 ] ]

[ true, true, true ]

B2Ca2Pd6

BCaPd3

A3BC

[ "B", "Ca", "Pd" ]

[ 0.2, 0.2, 0.6 ]

[ 20, 20, 5, 5, 46, 46, 46, 46, 46, 46 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003037043" ]

null

data/MD/5298/MD_1756349183028059404305298.json

null

{"alex_mp_file_key": "107372", "alex_mp_id": "alex<agm003037043>", "alex_mp_split": "test", "chemical_system": "B-Ca-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.934694754931111e-07, "hhi_score": 7120.967502276109, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 115.3676300048828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "1756349183028059404305298416969937259994233936611986281855680490089146108609576969114257620913844020857322741436568468400818174444886388713200346714091905", "id": "MD_1756349183028059404305298"}

PO_1000634947205791982877599

10006349472057919828775990520888960029018751357369067704391084357320089488686824301035666870001930537424205253740509541279309120734210443181540116211380487

2025-07-10T08:25:08

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0

unknown

null

0

CO_1104570057156750535661261

11045700571567505356612619412534328872586750382094560323297639384355149501617121239167346924481020194819212624561778320156706662036771513040852805682663505

8537921244800180197377757974694083144513485225673860168619411645473842636436439740437994008867477842962902665531271390037943861883711699330941148312240260

[ [ 3.40098328, 0, 2.0825016439028334e-16 ], [ -3.6968477035455423e-16, 6.037410469891289, 3.4857005600000015 ], [ 3.6968477035455423e-16, -6.037410469891289, 3.485700559999999 ] ]

[ [ 1.7004916400000003, -2.4337320821432193, 5.566285247239184 ], [ 1.70049164, -1.9101321706465013e-16, 2.810231745521632 ], [ 1.7004916399999999, 2.4337320821432193, 5.566285247239185 ], [ 2.74958892667419e-16, -4.490419488441175, 4.378856219574145 ], [ 8.3852455711268e-34, -1.7653466307168975e-16, 5.185089800851707 ], [ -2.74958892667419e-16, 4.490419488441175, 4.378856219574147 ], [ 1.232282567848515e-16, -2.01247015663043, 3.4857005599999993 ], [ -1.232282567848514e-16, 2.0124701566304295, 3.4857005600000006 ], [ 1.70049164, 0, 6.97140112 ] ]

[ true, true, true ]

Hf3Re3Si3

HfReSi

ABC

[ "Hf", "Re", "Si" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 72, 72, 72, 75, 75, 75, 14, 14, 14 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_test_mp-1079831" ]

null

data/MD/0841/MD_4898589555139666224360841.json

null

{"alex_mp_file_key": "35571", "alex_mp_id": "mp-1079831", "alex_mp_split": "test", "chemical_system": "Hf-Re-Si", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 2817.443750676265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 193.22409057617188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "4898589555139666224360841366161677988070527163531096260865511190955718219828185382216189456009613981645614497617606028534138380659401502392741473071620677", "id": "MD_4898589555139666224360841"}

PO_1000797398122306627046152

10007973981223066270461523096543842125009220891933562105433280420650009241699368002701268730421588617741204723991886127948458884692629409651829236813431084

2025-07-10T08:07:34

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.018162

CO_1052559711347843823500012

10525597113478438235000128177085277782408838469292866417083984915508297555684455711367506770404087460048886348077983913735770138981384511652822871263009256

12233238819782755390283204987228809895598510236981152736005625064970246439152753252206152295067935217042661872528747733906377262309354303551093802688269232

[ [ -2.5716645827523887, -7.223733769715124, -4.399722394016286 ], [ -7.667841176100722, 0, -4.399722394016286 ], [ 0, 0, -8.88162235 ] ]

[ [ -5.119752879426555, -3.611866884857562, -8.840533569016285 ], [ 0, 0, 0 ], [ -5.119752879426555, -3.611866884857562, -13.281344744016288 ], [ -3.833920588050361, 0, -2.1998611970081434 ], [ -8.953673467476916, -3.611866884857562, -6.5995835910244285 ], [ -8.953673467476916, -3.611866884857562, -11.040394766024429 ], [ -3.833920588050361, 0, -6.640672372008144 ], [ 0, 0, -4.440811175 ], [ -6.401896472332977, -1.8386048732851117, -11.00256293613151 ], [ -3.8792043092088044, -5.414473219986688, -11.00256293613151 ], [ -2.5455003784179637, -1.7957914646907773, -4.445321489271724 ], [ -2.6061875739643603, -1.8386048732851117, -8.824627183710035 ], [ -7.63331818488875, -5.385128896430013, -8.856439954322537 ], [ -7.694005380435147, -5.427942305024348, -13.23574564876085 ], [ -6.360301449644306, -1.8092605497284375, -6.678504201901063 ], [ -3.8376092608034886, -5.385128824192676, -6.67850415790384 ] ]

[ true, true, true ]

Ca4LiTb3Te8

A8B4C3D

[ "Ca", "Li", "Tb", "Te" ]

[ 0.25, 0.0625, 0.1875, 0.5 ]

[ 3, 20, 20, 20, 20, 65, 65, 65, 52, 52, 52, 52, 52, 52, 52, 52 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004731594" ]

null

data/MD/1599/MD_1912486834509843842141599.json

null

{"alex_mp_file_key": "326004", "alex_mp_id": "alex<agm004731594>", "alex_mp_split": "test", "chemical_system": "Ca-Li-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -4.144671190214869e-07, "hhi_score": 4054.197609658481, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.7867317199707, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1912486834509843842141599794910012531131631112364432472719963266984456296441652428095572744622979835079537165380727280428618333530551126372786059139079387", "id": "MD_1912486834509843842141599"}

PO_1000738900529268281373823

10007389005292682813738237912406750466989296185606285266825938075276466995282367915704789359347886270363492593003698577112960347688873885244989711726596234

2025-07-10T08:21:11

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.04248

CO_5400493109313603575790019

5400493109313603575790019937018936450390520093426380967246656157005185047705056597187210980496606744181696550929554169144031361060404110616621660507677938

11854409363865296251977276667695260757479425543163524083861446142923965961872133666641626543062122660849440811076110404666426297815423693545747673638329070

[ [ 6.75700719, 0, 4.137473613524576e-16 ], [ -4.847965374610146e-16, 7.917328290876176, 4.5710716200000014 ], [ 4.847965374610146e-16, -7.917328290876176, 4.571071619999998 ] ]

[ [ 0, 0, 0 ], [ 3.378503595, -7.917328290876176, 4.571071619999998 ], [ 6.75700719, 2.6391094302920575, 4.57107162 ], [ 3.378503595, -2.6391094302920592, 4.57107162 ], [ 6.75700719, -2.6391094302920592, 4.57107162 ], [ 3.3785035949999993, 2.639109430292058, 4.571071620000001 ], [ 1.6892517975, -5.297061811614365, 3.0582600628496395 ], [ 1.6892517974999999, -6.526070741326879e-16, 3.025623114300719 ], [ 1.6892517974999999, 5.297061811614365, 3.0582600628496417 ], [ 5.0677553925000005, -2.62026647926181, 1.5128115571503595 ], [ 5.0677553925000005, -6.750713536697808e-16, 6.116520125699281 ], [ 5.0677553925000005, 2.62026647926181, 1.5128115571503604 ], [ 1.6892517975000003, -2.6979871699490445, 1.5576836188402374 ], [ 1.6892517974999999, -1.2365714781171977e-15, 6.026776002319524 ], [ 1.6892517974999997, 2.6979871699490454, 1.5576836188402388 ], [ 5.0677553925000005, -5.2193411209271305, 3.013388001159761 ], [ 5.0677553925000005, -5.351961595353336e-16, 3.1153672376804757 ], [ 5.0677553925000005, 5.2193411209271305, 3.013388001159764 ] ]

[ true, true, true ]

Al6La2Tb10

Al3LaTb5

A5B3C

[ "Al", "La", "Tb" ]

[ 0.3333333333333333, 0.1111111111111111, 0.5555555555555556 ]

[ 57, 57, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 13, 13, 13, 13, 13, 13 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003568211" ]

null

data/MD/0084/MD_2683692192479609325120084.json

null

{"alex_mp_file_key": "249675", "alex_mp_id": "alex<agm003568211>", "alex_mp_split": "test", "chemical_system": "Al-La-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -3.453004658769492e-06, "hhi_score": 2932.442016237903, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.86186981201172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mcm", "hash": "2683692192479609325120084848936051371996856742096121878083151026950806217059441463303974531800156230514583442373811096402432985233497164867330248330170402", "id": "MD_2683692192479609325120084"}

PO_1000765822557954282206102

10007658225579542822061021240069799019029478328073031568457347124081451776106921396247659971393972556101176772628437356150099281249243407339153443102838639

2025-07-10T08:24:20

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

2.0527

unknown

null

0.097442

CO_8540711189666940112631147

8540711189666940112631147541573406172102452985351281429560263644590427953173458598564478868190037871497040208167244420648774295748918002958649874184214127

6457635411732268599020655643189057597977531129644925626563325161070617465131570491116735054081830047559525486086757639627201191876740506150324579231589261

[ [ -1.6370749650000005, -2.8354970151790417, -4.0096772317030305e-16 ], [ -1.6370749649999996, 2.8354970151790417, 2.0048386158515153e-16 ], [ 0, 0, -38.984386 ] ]

[ [ -1.6370749650000005, -0.9451656717263474, -12.917437316714 ], [ -1.6370749650000005, -0.9451656717263474, -9.037477315678 ], [ -1.6370749650000005, -0.9451656717263474, -3.614827191849998 ], [ -1.6370749650000005, -0.9451656717263474, -18.355135413537997 ], [ -1.6370749650000003, 0.9451656717263477, -10.978743800933998 ], [ -1.6370749650000003, 0.9451656717263477, -25.642759579220005 ], [ -1.6370749650000005, -0.9451656717263474, -27.186190405346 ], [ -1.6370749650000003, 0.9451656717263477, -2.0784135552040035 ], [ -1.6370749650000003, 0.9451656717263477, -16.810885915306 ], [ -1.6370749650000003, 0.9451656717263477, -5.151669656742005 ], [ -1.6370749650000003, 0.9451656717263477, -19.898566239664 ], [ -1.6370749650000005, -0.9451656717263474, -24.098627034146 ] ]

[ true, true, true ]

MoS6Te2W3

A6B3C2D

[ "Mo", "S", "Te", "W" ]

[ 0.08333333333333333, 0.5, 0.16666666666666666, 0.25 ]

[ 52, 52, 42, 74, 74, 74, 16, 16, 16, 16, 16, 16 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_mp-1027070" ]

null

data/MD/7610/MD_5198214903731198236647610.json

null

{"alex_mp_file_key": "4030", "alex_mp_id": "mp-1027070", "alex_mp_split": "test", "chemical_system": "Mo-S-Te-W", "dft_bulk_modulus": NaN, "dft_mag_density": 3.5977077043935293e-06, "hhi_score": 3947.662663805306, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.57579231262207, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3m1", "hash": "5198214903731198236647610829071793229295350633963220488504703547784731869373035055041481723818233836693846962607949529709218792511991585236757642411372127", "id": "MD_5198214903731198236647610"}

PO_1000703263478374591823361

10007032634783745918233619817628150966887567235767285326595966318658986463219307445950597680435951568433357879091829810455844544389351173062939064614828997

2025-07-10T08:24:21

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.027399

CO_1111040426580636801205906

11110404265806368012059067009375968898752857763258849185379452921287451274744325227392838340959351934381788210525850879938514549083713970777408499620506848

8004335612225798889152647682257680217774696241862736291545582606840162617504724517386005563272122879712731918973228887339187101475816781786911115151950886

[ [ -1.0098068599001444, -5.181442916617568, -1.8290040376595138 ], [ -5.27892608325479, 0, -1.8290040376595138 ], [ 0, 0, -7.47002506 ] ]

[ [ -3.3680100454038517, -2.319284576173835, -3.696510302659514 ], [ -2.920722897751082, -2.8621583404437336, -7.431522832659514 ], [ 0, 0, 0 ], [ 0, 0, -3.73501253 ], [ -4.881049649508468, -3.7817500000693234, -3.7187189644001424 ], [ -2.305490857390434, -3.482892196617626, -5.250256856991164 ], [ -4.645611395782992, -4.067502120879873, -7.453731494400142 ], [ -4.775325240073903, -0.6112218668964255, -3.6965103026595143 ], [ -2.4291396729694275, -3.5847695199864438, -2.1427637483278645 ], [ -3.8595932701855067, -1.5966733966311244, -8.985269386991163 ], [ -1.5134077030810318, -4.570221049721144, -7.431522832659514 ], [ -1.6431215473719425, -1.1139407957376952, -3.6743016409188867 ], [ -3.983242085764502, -1.6985507199999428, -5.877776278327865 ], [ -1.4076832936464663, -1.3996929165482448, -7.409314170918886 ] ]

[ true, true, true ]

F10Tm2Zn2

F5TmZn

A5BC

[ "F", "Tm", "Zn" ]

[ 0.7142857142857143, 0.14285714285714285, 0.14285714285714285 ]

[ 69, 69, 30, 30, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003758939" ]

null

data/MD/0639/MD_7172300728951016012130639.json

null

{"alex_mp_file_key": "460878", "alex_mp_id": "alex<agm003758939>", "alex_mp_split": "test", "chemical_system": "F-Tm-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.026051645211472e-05, "hhi_score": 2400.1719603477827, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 71.50497436523438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "7172300728951016012130639288553994090971453566251545148965373085403731883371868635277985804254275780350419393756013597450796390935379117686723792680044304", "id": "MD_7172300728951016012130639"}

PO_1001825569549271363068669

10018255695492713630686694875689176060119031261273212315244289866005019287075185086041705182805166187414107461251829210945951753715915357781529961929827831

2025-07-10T08:07:32

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.003566

CO_7624586554710758200386237

7624586554710758200386237148662694038329031661142440727660718510275057058191365863162630717868607596720642944701603998874206165353562385051415121322871301

4722469652919336569386870617846681653462467230115724938310716619351708644853649205792517878872769491557888884990967235397936149946086103282533363541531745

[ [ 4.188846370615364, 0, -0.9537450620453353 ], [ 0.46125229304559223, -8.466799191594523, 2.0258191319162013 ], [ -4.188846370615364, 0, -8.721829837954665 ] ]

[ [ -0.9816625807262219, -7.535937274792723, -4.311460058139458 ], [ 1.6267689937895213, -4.80007611559129, -2.530808789210538 ], [ 1.4429148737718143, -0.9308619168018001, -3.338295709944341 ], [ 0.06976062734338788, -2.1200753414003355, 0.3063886299344794 ], [ 0.3914916657022038, -6.346723850194188, -7.95614439801828 ], [ -1.1655167007439293, -3.6667230760032337, -5.118946978873261 ], [ 1.0092096818668932, -5.628518379956064, -5.243127934131658 ], [ -0.5479573888213002, -2.8382808116384597, -2.406627833952142 ], [ -2.094423185307682, 0, -9.198702368977333 ], [ -1.8637970387848863, -4.233399595797262, -8.185792803019233 ], [ 0.7607351231777598, -1.4064796199820755, -6.334427786770284 ], [ -0.2994828301321674, -7.060319571612448, -1.315327981313515 ] ]

[ true, true, true ]

Ge2SbTe3Y6

A6B3C2D

[ "Ge", "Sb", "Te", "Y" ]

[ 0.16666666666666666, 0.08333333333333333, 0.25, 0.5 ]

[ 39, 39, 39, 39, 39, 39, 32, 32, 51, 52, 52, 52 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004594348" ]

null

data/MD/6363/MD_8201336287330994314526363.json

null

{"alex_mp_file_key": "320139", "alex_mp_id": "alex<agm004594348>", "alex_mp_split": "test", "chemical_system": "Ge-Sb-Te-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -5.328290161003797e-05, "hhi_score": 3340.446579159826, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.94451522827149, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "82013362873309943145263635773277353696951067413491680685957143872220571995124907101982404605889785751955567014633658086536463197911405431426387286890905", "id": "MD_8201336287330994314526363"}

PO_1001855643599405996137144

1001855643599405996137144914058390586080320703740543445574620545268331755661973071638482185278974105960802628636557779449817418356864274226468811250529913

2025-07-10T08:23:30

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.068497

CO_8689718095913988374750251

8689718095913988374750251797460296804311337051839355634114065807178596334541169737737655966901210382351923011371837876934784317286520361453984424202729171

7238666039142832133492368226289729968756758661002575923006599279469834609994480597505249114147718243014183211139696656044456935252301773140132501287702941

[ [ 4.436711487013478, 0, -0.7053102864074382 ], [ -1.4614976613014279, 6.794256314130616, -1.9699788967791712 ], [ 0, 0, 7.22348331 ] ]

[ [ 2.218355743506739, 0, -0.3526551432037191 ], [ -0.9244075158717588, 4.297414746424376, 1.408554018042105 ], [ -0.537090145429669, 2.496841567706239, 3.844950395178724 ], [ 0.22552807412819084, 0.2610826156128446, 2.1595542841557593 ], [ -0.179621131584274, 2.1445529912176315, -0.389012168908127 ], [ 1.9685303653489497, 2.31675769788075, 1.3992163999426823 ], [ 1.8424075387516325, 1.7477198435397574, 4.505948835381661 ], [ 1.132806286960418, 5.0465364705908575, 0.042245291431729066 ], [ 1.0066834603631003, 4.477498616249866, 3.1489777268707084 ], [ 3.1548349572963246, 4.649703322912984, 4.937206295721517 ], [ 2.7496857515838595, 6.533173698517771, 2.388639842657631 ] ]

[ true, true, true ]

Au8Ga2Y

A8B2C

[ "Au", "Ga", "Y" ]

[ 0.7272727272727273, 0.18181818181818182, 0.09090909090909091 ]

[ 39, 31, 31, 79, 79, 79, 79, 79, 79, 79, 79 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003520583" ]

null

data/MD/4611/MD_1684869322345473262444611.json

null

{"alex_mp_file_key": "119404", "alex_mp_id": "alex<agm003520583>", "alex_mp_split": "test", "chemical_system": "Au-Ga-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1067951682178773e-07, "hhi_score": 1148.413654983754, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.9256362915039, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1684869322345473262444611275581295018972112033011239923725909573320306065101412358481602250707329554122586325385341665781263966915495409353540250112854892", "id": "MD_1684869322345473262444611"}

PO_1001824396627429353340884

10018243966274293533408840033514162618735192426462244135628492657598287247546522190819173860219241761761246592725094267122753385935349276987380512590301177

2025-07-10T08:24:20

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.030298

CO_4868871109476167135216506

4868871109476167135216506056085361210731108246952744983891923112811481721194224446882555023775742345657538138323553240360451921816832778301416250152527442

4060211808990736088493633346080994140143664743331364799875481494884103164090839239879437873984328222941073525107521909161236446775803743070563281445417192

[ [ -2.9341133050000003, -5.082033319423838, -7.186504934607824e-16 ], [ -2.9341133049999994, 5.082033319423838, 3.593252467303912e-16 ], [ 0, 0, -5.91208885 ] ]

[ [ -2.934113305, 1.6940111064746126, -0.8357716631388569 ], [ -2.9341133050000003, -1.6940111064746133, -5.076317186861144 ], [ -2.934113275658867, 3.306562012890292, -3.9804153879489435 ], [ -1.537603211136699, 0.8877356278566051, -3.9804153879489435 ], [ -4.330623340181035, 0.8877356278566061, -3.9804153879489435 ], [ -2.9341133343411334, -3.3065620128902924, -1.9316734620510576 ], [ -4.330623398863301, -0.887735627856606, -1.9316734620510576 ], [ -1.5376032698189648, -0.8877356278566056, -1.9316734620510574 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ca2Ga6Pt

A6B2C

[ "Ca", "Ga", "Pt" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ 20, 20, 31, 31, 31, 31, 31, 31, 78 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003506147" ]

null

data/MD/8736/MD_6025124795232936123458736.json

null

{"alex_mp_file_key": "23325", "alex_mp_id": "alex<agm003506147>", "alex_mp_split": "test", "chemical_system": "Ca-Ga-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 1.4223535521956336e-05, "hhi_score": 3878.930127541531, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.80775833129883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "6025124795232936123458736691737268782734245387289589302388589609628322072127403371700807861835177724023819409895970216281452374602481554140842367493536178", "id": "MD_6025124795232936123458736"}

PO_1001835705108791125115024

10018357051087911251150248985456976990674380764787782029321302656765221147121081678944147359264955764155183643731748241468514922179814153784315660619776101

2025-07-10T08:24:24

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.035788

CO_6247455864505156996819650

624745586450515699681965056276326922051042272657673536003337868701675281669486276329967337967528209368525727421359715266124211447643425689197115905185993

9966000859400035725638946966298948581174917177610449063126009126189290580139733820736848648291506657048555780796166855335812031948803838538085810635296487

[ [ -2.360651133991846, -4.628942973153055, -1.5707569685183702 ], [ -5.196131909903754, 0, -1.5707569685183702 ], [ 0, 0, -9.3798929 ] ]

[ [ -4.717490029142386, -2.889720691261377, -3.154124987572562 ], [ -0.022584730779798827, -0.013834382995572951, -9.305181634917874 ], [ -3.761207850712964, -2.303945547992156, -6.3175477452994615 ], [ -0.9559757508769918, -0.5855874396316605, -6.217483817854236 ], [ -3.08154801324475, -0.30056041492805025, -8.56589194275389 ], [ -1.6393773338258457, -2.5852426167374296, -3.9567618585047875 ], [ -1.667728414686495, -2.60863118431902, -8.56589194275389 ], [ -3.047832287820498, -0.2859296685833748, -3.9567618585047875 ], [ -6.136699905594717, -3.759064371882227, -7.839210400063583 ], [ -2.3605071052413686, -1.4459397225531685, -1.5712333279279243 ], [ -4.258609366278635, -2.60863118431902, -9.349098447107286 ], [ -0.4667822619179407, -0.2859296685833748, -3.1765271792131187 ] ]

[ true, true, true ]

Ir8La3Mg

A8B3C

[ "Ir", "La", "Mg" ]

[ 0.6666666666666666, 0.25, 0.08333333333333333 ]

[ 57, 57, 57, 12, 77, 77, 77, 77, 77, 77, 77, 77 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003586868" ]

null

data/MD/2280/MD_5615563439173824708592280.json

null

{"alex_mp_file_key": "431533", "alex_mp_id": "alex<agm003586868>", "alex_mp_split": "test", "chemical_system": "Ir-La-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001719452289918, "hhi_score": 7730.796556309549, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 167.80828857421875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "56155634391738247085922807408274678834071471096675462425760765913696631779562201329212267310047438888332748033008481203494061966393284192961011647898826", "id": "MD_5615563439173824708592280"}

PO_1001713956680690642798728

10017139566806906427987281960010923892418154883079576853281886460133953006274413797248986802864447537748633289795055881665683841558583512591034464333961573

2025-07-10T08:16:53

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.011611

CO_8549573040421030206375014

8549573040421030206375014234799383101608261112334966253409988823120767515651591069105744997457788818103440766735351916444948359295520374734453963328523282

11731976393377681915892257716306247118348695026209652201640503073352527418816273294438944123695600325240547848470054356914097243415583150667674340602437600

[ [ 0.7787724629913421, -3.3306969475621164, 1.6321197688682632 ], [ 3.420530471376216, 0, -1.6321197688682632 ], [ -0.7787724629913421, 3.3306969475621164, 2.7682446911317364 ] ]

[ [ 1.0498257335918895, -0.8326742368905289, 2.20018223 ], [ 2.3707047377843273, 0.8326742368905292, 0.5680624611317368 ], [ 0, 0, 0 ], [ 2.099651467183779, -1.6653484737810582, 2.7784381361324364e-17 ] ]

[ true, true, true ]

CuNiZn2

A2BC

[ "Cu", "Ni", "Zn" ]

[ 0.25, 0.25, 0.5 ]

[ 30, 30, 29, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003192164" ]

null

data/MD/6393/MD_2018333432304152297276393.json

null

{"alex_mp_file_key": "111873", "alex_mp_id": "alex<agm003192164>", "alex_mp_split": "test", "chemical_system": "Cu-Ni-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 6.459314591985229e-05, "hhi_score": 1706.779963755259, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.42466735839844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2018333432304152297276393015837064515867083363242578048699364407946143312528065826621611439001383545144100845332646958948504019018222610269974682803513869", "id": "MD_2018333432304152297276393"}

PO_1001731852015545906562086

1001731852015545906562086389939833665220636435122475876635983987189602167165790911709374597662681842344668966210555321062676136458242926153873635733754230

2025-07-10T08:21:12

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.07413

CO_1018744238701491868781551

10187442387014918687815512695928306467353266741412301061184402392725248412629658025963367568501413529822088053887471920667589413965898496608133468304850992

2812829798853066340172470691780496662478219199733587128610248876133249225375621793645450597189128693177368291104837917825776561520886391347751054495204705

[ [ -3.097791435000001, -5.365532156671701, -7.587400730597672e-16 ], [ -3.097791434999999, 5.365532156671701, 3.793700365298836e-16 ], [ 0, 0, -7.54840223 ] ]

[ [ -3.0977914350000004, -1.7885107188905676, -4.973502810357812 ], [ 0, 0, 0 ], [ -3.0977914349999995, 1.788510718890568, -2.5748994196421875 ], [ 0, 0, -3.774201115 ], [ -3.0977914350000004, -1.7885107188905676, -1.3543312332616857 ], [ -3.0977914349999995, 1.788510718890568, -6.194070996738314 ], [ -1.4981451890007669, 0.864954528154738, -5.0249571735148075 ], [ -4.697437619043403, 0.8649545281547364, -5.024957173514808 ], [ -3.097791404022085, 3.635623046706909, -5.0249571735148075 ], [ -3.0977914659779144, -3.635623046706908, -2.523445056485193 ], [ -1.4981452509565967, -0.8649545281547361, -2.5234450564851927 ], [ -4.697437680999232, -0.8649545281547365, -2.523445056485193 ], [ -1.5488957174999995, 2.6827660783358502, -7.54840223 ], [ -3.0977914349999995, 4.440892098500626e-16, -1.896850182649419e-16 ], [ -1.5488957175000004, -2.6827660783358507, -3.793700365298836e-16 ] ]

[ true, true, true ]

BeDy3P2Rh9

A9B3C2D

[ "Be", "Dy", "P", "Rh" ]

[ 0.06666666666666667, 0.2, 0.13333333333333333, 0.6 ]

[ 66, 66, 66, 4, 15, 15, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004679898" ]

null

data/MD/6179/MD_1301814394639541494086179.json

null

{"alex_mp_file_key": "603681", "alex_mp_id": "alex<agm004679898>", "alex_mp_split": "test", "chemical_system": "Be-Dy-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -9.365217218114094e-06, "hhi_score": 6245.702278367792, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.8253631591797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "13018143946395414940861792375929466380573348733829666578255072247094939489914274700083163400197209151723205719552190954676726520618961162601636323737350840", "id": "MD_1301814394639541494086179"}

PO_1001707719656892938451784

10017077196568929384517843245167404667653108588926704313141202073944734360154027062667956136452065968183582005812681346074159103282523227946384774395699636

2025-07-10T08:24:21

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.012964

CO_2057594444502945334205996

2057594444502945334205996274370541547481476694061532560175344928057222095845212234078898194547682795714793697229746806453511417683395796948871779872853957

4927268075722234988338549730934509580693136963698231073692549866691713190645429276189880456950065217770236317163994933996396291645959787983746940147963631

[ [ 4.48880412, 0, 2.748599798778726e-16 ], [ -2.748599798778726e-16, 4.48880412, 2.748599798778726e-16 ], [ 0, 0, 15.57935422 ] ]

[ [ 2.24440206, 2.24440206, 7.78967711 ], [ 0, 0, 10.093676491093818 ], [ 2.24440206, 2.24440206, 12.848816424155167 ], [ 0, 0, 0 ], [ 2.24440206, 2.24440206, 2.730537795844835 ], [ 0, 0, 5.485677728906182 ] ]

[ true, true, true ]

NaSr5

A5B

[ "Na", "Sr" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 11, 38, 38, 38, 38, 38 ]

6

2

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm003298700" ]

null

data/MD/8977/MD_1366348122447470133058977.json

null

{"alex_mp_file_key": "349802", "alex_mp_id": "alex<agm003298700>", "alex_mp_split": "test", "chemical_system": "Na-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001541450571777, "hhi_score": 2875.350903383201, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.46509075164795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1366348122447470133058977315536792464656121720079412397288368568796272991648994139145294096382103890346593941203622706321203352942527669246444952177398164", "id": "MD_1366348122447470133058977"}

PO_1001709105302836733600239

10017091053028367336002392304995760525272881786521912783986911578539777224670535217358247694942956162171898451168408045161415230102704323722077010733910157

2025-07-10T08:24:22

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.018058

CO_1334167787275491777686156

1334167787275491777686156886575295800560631409792147641963915419063610484655704983061284648461760041284447473717169943285769055172754076948586477974750717

9228602116058221672743907440571245698954166543278763007742558433112574720525312648174032184612194870819089419575954690114567344228475704695023658462495239

[ [ 4.74306575, 0, 2.9042901444414706e-16 ], [ -2.3715328755201064, 10.80167985329947, 6.771656094695719e-16 ], [ 0, 0, 15.41181677 ] ]

[ [ 2.3715328508899827, 8.196978435910625, 12.875065789773062 ], [ 2.358686744643078e-8, 2.667911551688773, 10.829803965186299 ], [ 2.3589911142161354e-8, 2.604701417388847, 5.1691574047730615 ], [ 2.371532850893026, 8.133768301610697, 3.1238955801862995 ], [ 2.3715328984043826, 6.457806443738787, 7.970598015643695 ], [ -2.392448832209068e-8, 4.343873409560683, 0.2646896306436945 ], [ 2.371532851254118, 0.6345387420581581, 14.374112792669223 ], [ 2.3225775838225545e-8, 10.167141111241312, 6.668204407669224 ], [ -3.6132220682491754e-10, 7.504020104567477, 0.28485090698770565 ], [ 2.371532874788417, 4.394206321223498, 13.390283749103167 ], [ -5.191048723140681e-10, 10.780884891313093, 11.739933855076382 ], [ -2.4027515595020865e-8, 6.483562401248189, 10.22159726819272 ], [ 2.3715328982390975, 9.890473364486812, 8.071712171344647 ], [ 2.371532874841216, 3.2976597487319927, 7.990759291987707 ], [ -3.0852305009006624e-10, 6.407473532075972, 5.684375364103168 ], [ 2.3715328749989992, 0.020794961986378008, 4.034025470076383 ], [ 2.3715328985074096, 4.318117452051281, 2.5156888831927215 ], [ -2.3759203785395832e-8, 0.9112064888126586, 0.36580378634464567 ] ]

[ true, true, true ]

Au2I10Pb2Rb4

AuI5PbRb2

A5B2CD

[ "Au", "I", "Pb", "Rb" ]

[ 0.1111111111111111, 0.5555555555555556, 0.1111111111111111, 0.2222222222222222 ]

[ 37, 37, 37, 37, 82, 82, 79, 79, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm005161228" ]

null

data/MD/5305/MD_7107118926176067701995305.json

null

{"alex_mp_file_key": "550397", "alex_mp_id": "alex<agm005161228>", "alex_mp_split": "test", "chemical_system": "Au-I-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.022164244420186e-05, "hhi_score": 3836.9323505751454, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.852265357971191, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "7107118926176067701995305355593997593937032225420615967692416369335987754450182129333058142006257640801998225970540506718883238577712330606241420117813637", "id": "MD_7107118926176067701995305"}

PO_1001761655370146181473978

10017616553701461814739786858694564451598760407356916420359672343671286985900340858948521938308218674726017973147217397994088884631310401088814836301843844

2025-07-10T08:24:22

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.028789

CO_2129204628592978366490924

2129204628592978366490924514451138299810510725113768192609144408669021346471800573464295760655739341222051025795612258071291847398435343732074056214626963

8593126825010529190013484416844950992161904779920424484376327124010466824479710775205347475468086675418777560396352904780344639780858944687372690204404927

[ [ 4.2510731, 0, 2.603031532428208e-16 ], [ -4.699107758965408e-16, 7.674225355812157, 4.430716075000002 ], [ 4.699107758965408e-16, -7.674225355812157, 4.4307160749999985 ] ]

[ [ 2.12553655, 3.118985682382429, 1.800747223322085 ], [ 2.125536549999999, 4.555239673429727, 6.231463298322086 ], [ 2.12553655, -2.651918537828399e-16, 5.259937703355832 ], [ -3.6022422138320133e-16, 5.882907980227498, 3.396498506002145 ], [ -1.0968655451333952e-16, 1.7913173755846594, 7.827214581002144 ], [ -2.061783827808487e-34, 3.822009718084294e-17, 2.0684351379957144 ], [ 1.5663692529884702e-16, -2.5580751186040525, 4.430716075 ], [ -1.5663692529884697e-16, 2.558075118604053, 4.430716075 ], [ 2.12553655, 0, 8.86143215 ] ]

[ true, true, true ]

Bi2La6Ru

A6B2C

[ "Bi", "La", "Ru" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ 57, 57, 57, 57, 57, 57, 83, 83, 44 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm002310171" ]

null

data/MD/0952/MD_7596238876947740681310952.json

null

{"alex_mp_file_key": "270924", "alex_mp_id": "alex<agm002310171>", "alex_mp_split": "test", "chemical_system": "Bi-La-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0059806956332638, "hhi_score": 4362.384654753228, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.70006561279297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "75962388769477406813109524843237345704101325009219273292093747104729775545180089641562194325300361147494362189329948644022901702571204974542310833163096", "id": "MD_7596238876947740681310952"}

PO_1001913240579269464412405

10019132405792694644124051508969691250569880744552445030886441082740598106549785945210208391849791238113410896716934322179178810397415526077595142999985572

2025-07-10T08:07:36

DS_5rjlk0wubpsf_0

1

VASP

PBE

null

0.0609

CO_1753441926813830436701139

1753441926813830436701139116127144453788228938190565151370982961215551575842387426742988396584580832675105418842684799123894912160272572300115074475318048

9800041114500837189157118520174106432548549795465751364311106454235861625619269043641211474821877754863934149683843413213348853835267766632080319154478750

[ [ 4.251748, 0, 2.6034447894905804e-16 ], [ -4.2631025398057263e-16, 6.962174796478241, -2.408532391864481 ], [ 0, 0, 7.47083516 ] ]

[ [ -3.189350512109242e-16, 5.208604659449226, 0.2391340785901772 ], [ -1.0737520276964843e-16, 1.7535701370290149, 4.823168689545342 ], [ 2.125874, 1.8632993726961051, 1.4328450074721406 ], [ 2.1258739999999996, 5.098875423782136, 3.6294577606633784 ], [ 0, 0, 0 ], [ 2.125874, 3.4810873982391204, -1.2042661959322403 ], [ -2.1315512699028631e-16, 3.4810873982391204, 2.5311513840677593 ], [ 2.125874, 0, 3.73541758 ] ]

[ true, true, true ]

Bi2PSeTb4

A4B2CD

[ "Bi", "P", "Se", "Tb" ]

[ 0.25, 0.125, 0.125, 0.5 ]

[ 65, 65, 65, 65, 83, 83, 15, 34 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_test_agm004824329" ]

null

data/MD/6423/MD_1219730796427188272486423.json

null

{"alex_mp_file_key": "474664", "alex_mp_id": "alex<agm004824329>", "alex_mp_split": "test", "chemical_system": "Bi-P-Se-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001215280628844, "hhi_score": 4113.480522889611, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.33617782592773, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "12197307964271882724864236477209149790774843144703147360731335032350007415133102472010555541346448142657578012034069266387778959570000310845276935723491616", "id": "MD_1219730796427188272486423"}