colabfit/Alex_MP-20_validation · Datasets at Hugging Face

PO_1001890519876601765921842

10018905198766017659218429743478350753245791531244584524754656966565312922606770473066223980497509133942724177595920129874682276141526441844950716769833801

2025-05-27T14:13:47

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.030962

CO_1242039332072202934585726

12420393320722029345857263936536112227917658529055050820300469067718940912571417689141864310028036508643959977251668467642381628158309013978546154173717046

9190570319265300939966560197215572305572839046815818705155079221514153028041553658982765636637424222410726709025834038357630964243074230583182254512091155

[ [ 3.21867045, 0, 1.9708672320513354e-16 ], [ -1.9708672320513354e-16, 3.21867045, 1.9708672320513354e-16 ], [ 0, 0, 10.12183747 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 6.709800068236899 ], [ 0, 0, 3.4120374017631003 ], [ 1.609335225, 1.609335225, 5.060918735 ], [ 1.609335225, 1.609335225, 8.44284670684109 ], [ 1.609335225, 1.609335225, 1.6789907631589083 ] ]

[ true, true, true ]

Hf3OsRh2

A3B2C

[ "Hf", "Os", "Rh" ]

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ 72, 72, 72, 76, 45, 45 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003439563" ]

null

data/MD/7589/MD_5617647570065463856387589.json

data/MD/6934/MD_9634537313632452712926934.json

null

{"alex_mp_file_key": "59062", "alex_mp_id": "alex<agm003439563>", "alex_mp_split": "val", "chemical_system": "Hf-Os-Rh", "dft_bulk_modulus": NaN, "hhi_score": 5120.500992473519, "ml_bulk_modulus": 190.71014404296875, "space_group": "P4/mmm", "hash": "9634537313632452712926934567216450103255272838995769900358491683180921607397602692559912250591154939963606610885031239090553648340334763063691811442132895", "id": "MD_9634537313632452712926934"}

{"dft_mag_density": 0.0005927068248844, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "561764757006546385638758916959958560630777114911703733009948152992012747003506060537171634809828183264292222717607574862320684150688416181855027230825756", "id": "MD_5617647570065463856387589"}

PO_1001848059956571248134560

10018480599565712481345600623536125204796025306804303766976703898539070719565548593151081094549306362972287030660528118960283783373608219086002597432173894

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

CO_5593956013154408105927656

5593956013154408105927656586008015086783656751597606470586317092121505884004685065343029786995789753477067682518332764703060519345392257750367848566856999

12277410806778852763415219842397942131658164133108729423071338573150261467557925894830593505185814417583709229619413376509637609350322998505791337035928538

[ [ -2.7047848000000005, -4.684824697140025, -6.624812095404829e-16 ], [ -2.7047847999999997, 4.684824697140025, 3.3124060477024143e-16 ], [ 0, 0, -6.07039574 ] ]

[ [ 0, 0, 0 ], [ -2.7047848000000005, -1.5616082323800085, -3.0351978700000006 ], [ -2.7047848, 1.5616082323800085, -3.03519787 ], [ -3.7594837162993606, -2.858032587421698, -1.9048178847987363 ], [ -1.0546989162993607, -1.8267921097183268, -1.9048178847987367 ], [ -3.30017176740128, 1.8073390859415852e-16, -1.904817884798736 ], [ -1.6500858837006402, -2.858032587421698, -4.1655778552012634 ], [ -2.10939783259872, 4.1310696330872785e-17, -4.1655778552012634 ], [ -1.6500858837006398, 2.858032587421698, -4.165577855201263 ] ]

[ true, true, true ]

F6RbZn2

A6B2C

[ "F", "Rb", "Zn" ]

[ 0.6666666666666666, 0.1111111111111111, 0.2222222222222222 ]

[ 37, 30, 30, 9, 9, 9, 9, 9, 9 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003498945" ]

null

data/MD/6746/MD_8629380093366408373246746.json

data/MD/6133/MD_6851898997760666332546133.json

null

{"alex_mp_file_key": "15373", "alex_mp_id": "alex<agm003498945>", "alex_mp_split": "val", "chemical_system": "F-Rb-Zn", "dft_bulk_modulus": NaN, "hhi_score": 2822.9299434828945, "ml_bulk_modulus": 25.42783737182617, "space_group": "P-31m", "hash": "6851898997760666332546133577041811538090464552067252979871924530030362165651224869100108312372560967609203122825590276450242761315184361180709025364285891", "id": "MD_6851898997760666332546133"}

{"dft_mag_density": 0.0064995604025251, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8629380093366408373246746053030790942577029485914931169841304840221647785030711732662294757724853859835930775909085874802429473882873667900815069194343599", "id": "MD_8629380093366408373246746"}

PO_1001824972686864107685575

1001824972686864107685575339761200518000186265383078060480665486223568425932648250918672561612863710082887251903337741524055223746238976603452642611213694

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.02568

CO_9938057441473528426373114

993805744147352842637311464805816813594493072880199343190886378145532191985083881368686519022520475670248939006486777533562521913644987461439517055868082

5522781486495694076895748803940799055100204716047288838380020980509835236152063624497469017188809362835871306888848632231942796114846766205402834768939584

[ [ 1.4783498693055372, 4.181404870208766, 2.5605770850000003 ], [ 1.4783498693055372, 4.181404870208766, -2.5605770849999994 ], [ -2.956699738611074, 4.181404870208766, 0 ] ]

[ [ 5.503042175959509e-16, 6.272107305313148, 1.6787853518440697e-15 ], [ 0, 0, 0 ], [ -2.220446049250313e-16, 3.1360536526565737, 7.906069321439445e-16 ], [ 2.220446049250313e-16, 9.408160957969724, 1.1724595833095817e-15 ] ]

[ true, true, true ]

AgHgLiPr

ABCD

[ "Ag", "Hg", "Li", "Pr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 3, 59, 47, 80 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001350437" ]

null

data/MD/5515/MD_1440784069313912236495515.json

data/MD/3652/MD_7564472021798496237013652.json

null

{"alex_mp_file_key": "14701", "alex_mp_id": "alex<agm001350437>", "alex_mp_split": "val", "chemical_system": "Ag-Hg-Li-Pr", "dft_bulk_modulus": NaN, "hhi_score": 2714.862586437175, "ml_bulk_modulus": 51.71393203735352, "space_group": "F-43m", "hash": "756447202179849623701365243209892411563675127590037718686124135763873439115277202531744808147245732621607579752370133467000115498082044097818159830601429", "id": "MD_7564472021798496237013652"}

{"dft_mag_density": 0.0002317162559041, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "144078406931391223649551562793378753544092426399190922093347954621990739472470200074843616590512654373028376803982458029485570011345937906447845491683298", "id": "MD_1440784069313912236495515"}

PO_1001882742334286973204555

10018827423342869732045556818424656669534704251270537147799874552464804415319457048452080374100022883784793307106266945694072174043816591178894105060301755

2025-07-10T08:51:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.086949

CO_1175103589478916012043967

1175103589478916012043967121551812018675313246323977530442594821692270108840199112785778759925795105322290874382593617044898721517195767759540733095988181

10155499762764979108252130065444740866025198080204487410268458997708968626567883876843621145235307250215763887574623355088349840502460179033160303487144645

[ [ 4.25096189, 0, 2.6029634359429417e-16 ], [ -2.125480944175114, 6.060010973525209, 3.9323083699361015e-16 ], [ 0, 0, 9.5755119 ] ]

[ [ 5.922725045869024e-10, 4.3511201182494785, 5.306022009381909 ], [ 2.1254809452326135, 1.7088908552757298, 4.269489890618091 ], [ 5.922725045869024e-10, 4.3511201182494785, 9.057245840618092 ], [ 2.1254809452326135, 1.7088908552757298, 0.5182660593819093 ], [ 2.1254809457221273, 5.305095408516961, 2.3938779750000005 ], [ 1.027587384218043e-10, 0.7549155650082479, 7.181633925000001 ], [ 2.1254809454011334, 2.94692140311316, 7.181633925000001 ], [ 4.2375239128485324e-10, 3.113089570412049, 2.3938779750000005 ] ]

[ true, true, true ]

Ga2Pr4Sm2

GaPr2Sm

A2BC

[ "Ga", "Pr", "Sm" ]

[ 0.25, 0.5, 0.25 ]

[ 59, 59, 59, 59, 62, 62, 31, 31 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003619261" ]

null

data/MD/2999/MD_2518863021787416893362999.json

null

{"alex_mp_file_key": "13215", "alex_mp_id": "alex<agm003619261>", "alex_mp_split": "val", "chemical_system": "Ga-Pr-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.343009686896335e-07, "hhi_score": 2933.2977019447967, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.75412368774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "2518863021787416893362999212016409162157008471286948091349157925469536769557083718234286213121318326325673199545976145854664555159921657163810457606876056", "id": "MD_2518863021787416893362999"}

PO_1001891098151483642244933

10018910981514836422449338894657403265903665491727435218574995939888180378721574856741426465275455034177590804938734032971940259492323827388278760459463017

2025-07-10T09:00:48

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.077701

CO_9041915995713310188087319

9041915995713310188087319951182593138304430210828116612287953131415004553363291281766276790425686689112355214537134214126057009266642260151361648541252698

3193865016302413539482800152984912320349524917433777432868538307753977564445392357815094631176881321240276126916122553313742238253601815149643696409668782

[ [ -3.783436190000001, -6.553103708274817, -9.266746039723516e-16 ], [ -3.7834361899999993, 6.553103708274817, 4.633373019861758e-16 ], [ 0, 0, -9.57415841 ] ]

[ [ -3.7834361900000006, -2.1843679027582716, -6.8524579218279476 ], [ 0, 0, 0 ], [ -3.7834361900000006, 2.1843679027582716, -2.721700488172053 ], [ -3.7834361900000006, -2.1843679027582716, -1.4626398719244154 ], [ -3.7834361900000006, 2.1843679027582716, -8.111518538075584 ], [ 0, 0, -4.787079205 ], [ -2.0173988510960297, 1.1647457697431336, -6.603007054118762 ], [ -5.549473528903971, 1.1647457697431345, -6.603007054118762 ], [ -3.78343619, 4.223612168788547, -6.603007054118762 ], [ -3.7834361900000006, -4.223612168788549, -2.97115135588124 ], [ -2.01739885109603, -1.1647457697431338, -2.9711513558812386 ], [ -5.549473528903971, -1.1647457697431332, -2.97115135588124 ], [ -5.6751542850000005, -3.2765518541374075, -6.950059529792636e-16 ], [ -3.7834361900000006, -8.881784197001252e-16, -9.57415841 ], [ -1.8917180950000005, -3.2765518541374083, -9.57415841 ] ]

[ true, true, true ]

Br9Cu2IK3

A9B3C2D

[ "Br", "Cu", "I", "K" ]

[ 0.6, 0.13333333333333333, 0.06666666666666667, 0.2 ]

[ 19, 19, 19, 29, 29, 53, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004674882" ]

null

data/MD/4787/MD_4380910499912683818454787.json

null

{"alex_mp_file_key": "52692", "alex_mp_id": "alex<agm004674882>", "alex_mp_split": "val", "chemical_system": "Br-Cu-I-K", "dft_bulk_modulus": NaN, "dft_mag_density": 8.130612171015887e-08, "hhi_score": 6058.487999984814, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.034296989440918, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "4380910499912683818454787498713724875548432618683779305393371349781871391300403811722038336936589465537452021153240832257075901151136513049312155296691536", "id": "MD_4380910499912683818454787"}

PO_1001889296994515322405644

10018892969945153224056442938079913074881226549574838201483177469255976016018466707901143883271762918728078023976905793529786341527086731890253022780140611

2025-07-10T09:05:37

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.045081

CO_5684862586442078792416010

5684862586442078792416010931549496682825436007442984196518612429955094098528824518340359102130218054810008569250462217469131444546243909220986572124273290

8616007630540544103715647512912321215736581362788703662296870281039753555882393632755737343164732250401113778217286404625727345565023511335404600621886889

[ [ -1.3776185200000002, -2.3861052700878416, -3.374192221928228e-16 ], [ -1.3776185199999997, 2.3861052700878416, 1.687096110964114e-16 ], [ 0, 0, -8.81130087 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.405650435 ], [ -1.3776185200000002, -0.795368423362614, -2.1345441561201444 ], [ -1.3776185200000002, -0.795368423362614, -6.676756713879857 ] ]

[ true, true, true ]

ReRh3

A3B

[ "Re", "Rh" ]

[ 0.25, 0.75 ]

[ 75, 45, 45, 45 ]

4

2

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003165635" ]

null

data/MD/6596/MD_1368228934958067758126596.json

null

{"alex_mp_file_key": "3720", "alex_mp_id": "alex<agm003165635>", "alex_mp_split": "val", "chemical_system": "Re-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0007071208026716, "hhi_score": 6231.700656768167, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 259.9148864746094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "1368228934958067758126596704705172236861540537264804390174377274510511021112315440007197843379377112709322385855186487845379322375535130827884301849248254", "id": "MD_1368228934958067758126596"}

PO_1001807876990378070834746

10018078769903780708347465465432163852024974936758178958593535446749904817122816269939617734076997315194926263991912242130095685993399811934007591530783049

2025-07-10T09:08:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.004766

CO_4323530514068945309322232

4323530514068945309322232166787027329923964275491796890792628931049983282463092021443157127763290543107807293042560135737282967431139234466778758291068561

9567573390378169218155602797104093141106747846236823314852873505408945853768712405181493637269524728871317734388376562889790924679862634595890060204020224

[ [ -2.4951442274435363, -7.060513980776283, -4.319987089852344 ], [ -7.488431236813366, 0, -4.319987089852344 ], [ 0, 0, -8.64516575 ] ]

[ [ 0, 0, 0 ], [ -3.744215618406683, 0, -2.159993544926172 ], [ 0, 0, -4.322582875 ], [ -8.736003350535134, -3.5302569903881413, -6.479980634778515 ], [ -8.736003350535134, -3.5302569903881413, -10.802563509778516 ], [ -4.991787732128451, -3.5302569903881413, -4.319987089852344 ], [ -3.744215618406683, 0, -6.482576419926172 ], [ -7.4781759364858935, -5.288662958405696, -12.947397246997244 ], [ -2.505399527771009, -1.7718510223705874, -4.337742682707443 ], [ -6.1899514398299615, -1.815966949456112, -6.535332724855598 ], [ -3.793624024426939, -5.24454703132017, -10.749807204849088 ], [ -2.567779503001305, -1.815966949456112, -8.627431893442445 ], [ -7.415795961255595, -5.24454703132017, -8.657708036262243 ], [ -3.7746866793075626, -5.231154295375735, -6.535332724855598 ], [ -6.2088887849493375, -1.829359685400548, -10.749807204849088 ] ]

[ true, true, true ]

Dy3Er3TbTe8

A8B3C3D

[ "Dy", "Er", "Tb", "Te" ]

[ 0.2, 0.2, 0.06666666666666667, 0.5333333333333333 ]

[ 65, 66, 66, 66, 68, 68, 68, 52, 52, 52, 52, 52, 52, 52, 52 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004701216" ]

null

data/MD/8216/MD_5449051009154275598258216.json

null

{"alex_mp_file_key": "29563", "alex_mp_id": "alex<agm004701216>", "alex_mp_split": "val", "chemical_system": "Dy-Er-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 4.106423957727331e-07, "hhi_score": 3947.1360116322608, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.494930267333984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5449051009154275598258216217286992234778363131832886527217838291367895485961244548841100181796102628203128810361084791669571149765350393727871469311644445", "id": "MD_5449051009154275598258216"}

PO_1001841595159206000317213

10018415951592060003172130785778192808898567338133116561554152717149820922707117769750659833421227402497564984529492604197435881625439966883399720472877560

2025-07-10T09:10:13

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.056401

CO_3089896578638078100527781

3089896578638078100527781035875759488356212148477112900444837932917662447789994443341621353040863726628073562682364149353437718595038224542219945855457033

4504658338877398377814287623127053330178562011153598121241502893416011338919193082854117697795627367915610248695311451218063607116848922027371460676878270

[ [ -2.2652178208543785, -6.780901593930588, -3.7427224719960464 ], [ -7.149254380876838, 0, -3.7427224719960464 ], [ 0, 0, -8.06968461 ] ]

[ [ -3.574627190438419, 0, -5.906203540998023 ], [ -4.707236100865608, -3.390450796965294, -3.742722471996047 ], [ -1.1326089104271893, -3.390450796965294, -5.906203540998023 ], [ -4.707236100865608, -3.390450796965294, -7.777564776996046 ], [ -3.574627190438419, 0, -9.941045845998023 ], [ -1.1326089104271893, -3.390450796965294, -1.8713612359980234 ], [ 0, 0, -4.034842305 ], [ 0, 0, 0 ], [ -7.067302782322432, -5.0903209096127355, -7.625682733457431 ], [ -5.930068682192088, -1.6860246643459063, -9.79799872356165 ], [ -7.045868006158252, -5.0748822206726905, -11.641586199167433 ], [ -3.4780780298115066, -5.0903209096127355, -9.79799872356165 ], [ -5.9363941719197095, -1.6905806843178532, -5.7571308304304445 ], [ -2.368604195572964, -1.7060193732578979, -3.913543354824659 ], [ -3.4844035195391285, -5.094876929584682, -5.7571308304304445 ], [ -2.3471694194087838, -1.6905806843178532, -7.929446820534661 ] ]

[ true, true, true ]

Ag4Se8SnTb3

A8B4C3D

[ "Ag", "Se", "Sn", "Tb" ]

[ 0.25, 0.5, 0.0625, 0.1875 ]

[ 65, 65, 65, 47, 47, 47, 47, 50, 34, 34, 34, 34, 34, 34, 34, 34 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004719543" ]

null

data/MD/4769/MD_1121380201989378835254769.json

null

{"alex_mp_file_key": "9908", "alex_mp_id": "alex<agm004719543>", "alex_mp_split": "val", "chemical_system": "Ag-Se-Sn-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.7203242481922466e-07, "hhi_score": 2093.400667059017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.50168228149414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11213802019893788352547697088094401883905299835824473067780790613578256471235931243252203872415200116381351033531639482226233091933984738346215925694944999", "id": "MD_1121380201989378835254769"}

PO_1001867032161406067716294

10018670321614060677162941753803142389338103605793204207153199426316191133461965141800891667888945052118790606591616775823652613421939183079247954086979226

2025-05-27T14:01:04

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.029052

CO_6169064484723005313871093

6169064484723005313871093430125356150408461756146011927853889477486636476731738342458313822331000668397067398441868888438025036879954754322886060483494804

7681739545612789904834305786847273043580807154796291359401508052236586050808970083661956081545978380288593904164013894447745338863525216895254118373436365

[ [ 7.444664851853728, 0, -2.4595960369072865 ], [ -2.719539527190818, 7.48056440163417, -3.0141857548025963 ], [ 0, 0, 9.88785672 ] ]

[ [ 4.25082808196484, 2.7115110733913164, 1.28671855981299 ], [ 5.122505165442644, 5.420818671732487, 4.600119576560372 ], [ 3.2898712484039367, 7.083172583590701, 0.9867463522035734 ], [ 1.763359291325293, 5.99579609644499, -2.9586520410125257 ], [ 0.4742972426980702, 4.769053328242854, 3.127356368477128 ], [ 1.4352540762589747, 0.3973918180434684, 3.427328576086545 ], [ -0.3973798407797329, 2.0597457299016826, -0.18604464827025483 ], [ 2.9617660333376175, 1.4847683051891796, 7.372726969302643 ], [ -0.09810992161025239, 2.7911759424316713, 5.951288904881813 ], [ 4.823235246273163, 4.689388459202498, -1.5372139765916948 ], [ 2.473719138351127, 6.862757454273975, 3.8478020020070924 ], [ 2.2514061863117836, 0.6178069473601953, 0.5662729262830242 ] ]

[ true, true, true ]

Ba8Hg2Rh2

Ba4HgRh

A4BC

[ "Ba", "Hg", "Rh" ]

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ 56, 56, 56, 56, 56, 56, 56, 56, 80, 80, 45, 45 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003737470" ]

null

data/MD/3061/MD_9778046883996984109943061.json

data/MD/6833/MD_3491343690221914006966833.json

null

{"alex_mp_file_key": "28895", "alex_mp_id": "alex<agm003737470>", "alex_mp_split": "val", "chemical_system": "Ba-Hg-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3175.973597669334, "ml_bulk_modulus": 15.120906829833984, "space_group": "C2/c", "hash": "3491343690221914006966833249339410035038284300774214683833330447252304698415939461623883497102963498675524341455765968189554357225886876266438406179970196", "id": "MD_3491343690221914006966833"}

{"dft_mag_density": -3.239217653629949e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9778046883996984109943061999385543283359603122202792738945031866596004225592933957222269231056320613128224653080630740900733008017039465934241700027410967", "id": "MD_9778046883996984109943061"}

PO_1001710426142428184718879

10017104261424281847188795423009922861641059152299830419520746440209836754713107262053236355357785652023314335848462370052721678981998840960059465972970721

2025-05-27T14:36:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.05476

CO_7156571291283742987177318

715657129128374298717731815047466038414531222689815528396103023395728171466882454680708879186853433090267534542548433622737234238218531826482248490954677

7188654726511829196897410573504358192186415988143007566583190908494090548053624941168172425285137692191296386418771096695064151145371982478824056829880018

[ [ 1.5999424265922253, -5.981967993234066, 3.1475732298012744 ], [ 6.192233590594481, 0, -3.1475732298012744 ], [ -1.5999424265922253, 5.981967993234066, 4.517216530198725 ] ]

[ [ 1.9985873092313595, 4.161220004541112, 1.5797714598575643 ], [ 4.984851740485378, -0.014909995403455795, -0.2101281594601141 ], [ 0, 0, 0 ], [ 2.296145582001128, 2.9909839966170324, 4.517216530198724 ], [ 1.207381850109103, 0.014909995403457128, 4.727344689658838 ], [ 3.994494132833213, 1.170236007924079, 2.545652242962375 ], [ -0.7885249734927487, 3.0058939920204892, 3.761463906554028 ], [ 2.197739457761268, -1.1702360079240783, 1.9715642872363501 ], [ 6.980758564087229, -3.005893992020488, 0.7557526236446966 ], [ 4.19364628136312, -4.161220004541112, 2.937445070341161 ], [ 0.30506687796999943, 2.142658384018136, 6.0910031450993625 ], [ 3.747367055970823, 0.8483256125988969, 5.198264504106579 ], [ 0.8449241080314323, 5.133642380635169, 3.836168556290872 ], [ 4.287224286032257, 3.8393096092159293, 2.9434299152980876 ], [ 5.044160799593917, -1.495491998308516, 2.2586082650993617 ], [ 1.1480727910005637, 1.4954919983085169, 2.2586082650993626 ] ]

[ true, true, true ]

Ga4Pb2Ti10

Ga2PbTi5

A5B2C

[ "Ga", "Pb", "Ti" ]

[ 0.25, 0.125, 0.625 ]

[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 31, 31, 31, 31, 82, 82 ]

16

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003477191" ]

null

data/MD/8127/MD_1015131386301741470908127.json

data/MD/7950/MD_4806701213075871282097950.json

null

{"alex_mp_file_key": "40740", "alex_mp_id": "alex<agm003477191>", "alex_mp_split": "val", "chemical_system": "Ga-Pb-Ti", "dft_bulk_modulus": NaN, "hhi_score": 1742.1100684151877, "ml_bulk_modulus": 107.19139099121094, "space_group": "I4/mcm", "hash": "4806701213075871282097950671874651906720018826527436750797289810912902898536480307732491102813831640539626044575792955036619948421006171532750266615129081", "id": "MD_4806701213075871282097950"}

{"dft_mag_density": 0.000319363914499, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "10151313863017414709081275947757461401558033049935225654707026034103533013624667453711242736227253083172404846429523323134691296057476898052273825932347516", "id": "MD_1015131386301741470908127"}

PO_1001782452650141137827443

10017824526501411378274436835361289611363309700835411359159931607134445624137443469115666246194985775755664613453205524807337314853851167054264465846690820

2025-05-27T14:01:04

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.047218

CO_4063814150848187385280512

4063814150848187385280512462544193780486447180736912956755798691658956426970114357780860941804721930651564348741813983638012806140019981000458424257072632

4045629749286613353323391269598643446457655585375551240783537380097254093515714757941833110996288893608775890458287200236396763425116146197927763772027961

[ [ 4.16877732, 0, 2.552639900648041e-16 ], [ -4.1897652145529754e-16, 6.8424058552556595, -2.3877081388248844 ], [ 0, 0, 7.26229461 ] ]

[ [ 2.08438866, 3.4212029276278297, -1.193854069412442 ], [ -2.0948826072764877e-16, 3.4212029276278297, 2.437293235587558 ], [ 2.08438866, 0, 3.631147305 ], [ 0, 0, 0 ], [ -1.0349428150267109e-16, 1.6901898829071018, 4.900423431623457 ], [ -3.154822399526265e-16, 5.152215972348558, -0.025836960448341682 ], [ 2.0843886599999997, 5.16902776353492, 3.7202568096063584 ], [ 2.08438866, 1.6733780917207386, 1.1543296615687573 ] ]

[ true, true, true ]

Ce2NaSe4Y

A4B2CD

[ "Ce", "Na", "Se", "Y" ]

[ 0.25, 0.125, 0.5, 0.125 ]

[ 11, 58, 58, 39, 34, 34, 34, 34 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004815638" ]

null

data/MD/5954/MD_4029841309903296463695954.json

data/MD/8348/MD_1018621072972923611698348.json

null

{"alex_mp_file_key": "49736", "alex_mp_id": "alex<agm004815638>", "alex_mp_split": "val", "chemical_system": "Ce-Na-Se-Y", "dft_bulk_modulus": NaN, "hhi_score": 2417.4344250102185, "ml_bulk_modulus": 54.094722747802734, "space_group": "P2/m", "hash": "10186210729729236116983488027981585537993544309858966479415709986713635394032124725647691439092456275873701794519579384295571550008176177484819498237364447", "id": "MD_1018621072972923611698348"}

{"dft_mag_density": 0.0116959217749575, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "4029841309903296463695954294876513100879108192947421736571493935256624851929612348199717517893319582249761539969821715975660363647140681752479402321190762", "id": "MD_4029841309903296463695954"}

PO_1001748917683524302337391

10017489176835243023373919606854939782655615867906240131675885998643476949378701178750207771112466832946197834184746023363320867097189219083215647830322404

2025-05-27T14:13:48

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.066861

CO_4268458839555480461438411

4268458839555480461438411618928677354115798378185251967264144765236445040763240733195590695411667925502548206999744485295052596233962952261624142703800917

826763583144563708662887135294659029636493365207986185649351383313917674365512622585539487996986476728855572163802969491278832390127352778541910154639701

[ [ 5.49730868, 0, 3.3661307394434806e-16 ], [ -3.3661307394434806e-16, 5.49730868, 3.3661307394434806e-16 ], [ 0, 0, 6.23257357 ] ]

[ [ 2.74865434, 2.74865434, 3.1162867850000002 ], [ 0, 0, 3.116286785 ], [ -1.6830653697217403e-16, 2.74865434, 1.6830653697217403e-16 ], [ 2.74865434, 0, 1.6830653697217403e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CsHg2PtRb

A2BCD

[ "Cs", "Hg", "Pt", "Rb" ]

[ 0.2, 0.4, 0.2, 0.2 ]

[ 55, 37, 80, 80, 78 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001612927" ]

null

data/MD/6069/MD_1572203858362182769806069.json

data/MD/4360/MD_2856569660058433729544360.json

null

{"alex_mp_file_key": "22342", "alex_mp_id": "alex<agm001612927>", "alex_mp_split": "val", "chemical_system": "Cs-Hg-Pt-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5314.220410744758, "ml_bulk_modulus": 20.016830444335938, "space_group": "P4/mmm", "hash": "2856569660058433729544360997637084964690439582344103510792465375300233769853587490228842997105644485380716032696768661479737859255950309248527515602500984", "id": "MD_2856569660058433729544360"}

{"dft_mag_density": 6.122296743790884e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1572203858362182769806069047892086623818888846356562020940382576327550654966247948993824117706785554843768859191742738734896103978644271350396541740547847", "id": "MD_1572203858362182769806069"}

PO_1001759147356902793663899

10017591473569027936638995456237965871048454891491314855168975058315781494387349589310158265780634848905161416483055030612310248078485874277550075623749359

2025-05-27T14:13:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.014629

CO_5678695713485475825493082

5678695713485475825493082916888012771341015450582096349783289264834751478644128037099477373136088368253441590668331047266951780967188254114522919852303746

4212940949560552593435940357225004000035551013981101078125575614555358434577669925372100663628023285654609370644007565442011789500853969931300863993775838

[ [ 4.18794985, 0, 2.564379689396069e-16 ], [ -2.564379689396069e-16, 4.18794985, 2.564379689396069e-16 ], [ 0, 0, 10.55405435 ] ]

[ [ 2.093974925, 0, 2.7138077943410526 ], [ -1.2821898446980346e-16, 2.093974925, 7.840246555658948 ], [ 2.093974925, 2.093974925, 2.564379689396069e-16 ], [ 0, 0, 0 ], [ 2.093974925, 0, 6.6254504145678546 ], [ -1.2821898446980346e-16, 2.093974925, 3.9286039354321445 ], [ 2.093974925, 2.093974925, 5.277027175 ], [ 0, 0, 5.277027175 ], [ 2.093974925, 0, 9.10358174257058 ], [ -1.2821898446980346e-16, 2.093974925, 1.450472607429419 ] ]

[ true, true, true ]

Al4IrPt3Tb2

A4B3C2D

[ "Al", "Ir", "Pt", "Tb" ]

[ 0.4, 0.1, 0.3, 0.2 ]

[ 65, 65, 13, 13, 13, 13, 77, 78, 78, 78 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004518956" ]

null

data/MD/4730/MD_9233379895199046970854730.json

data/MD/3494/MD_7368890037794165527613494.json

null

{"alex_mp_file_key": "8812", "alex_mp_id": "alex<agm004518956>", "alex_mp_split": "val", "chemical_system": "Al-Ir-Pt-Tb", "dft_bulk_modulus": NaN, "hhi_score": 6788.497292162372, "ml_bulk_modulus": 136.5429229736328, "space_group": "P-4m2", "hash": "7368890037794165527613494798921562128533697112133697136108258825861281691760646922920082973418842181718630748480862978194970099141216603115460277099157552", "id": "MD_7368890037794165527613494"}

{"dft_mag_density": -3.419648263801513e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9233379895199046970854730332600986176768028068862163828672734584726737736434834640005286695068092042387350217688559842239793117319389218205126584409768994", "id": "MD_9233379895199046970854730"}

PO_1001712613234161325225602

10017126132341613252256027358629909362301283910274341547151992454017456881316237783978119156271539071741052819873923345697803760149890633411548904971247333

2025-05-27T14:30:30

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

CO_5396319978175764132896701

5396319978175764132896701426365650262706429654696173321508459126935862880857506665188513062023083682051107090345132067080224066678799535495711341801563401

1515249779628937762141856200252116430580907087633488364752939998596367258942260354098420326166632915694945627867785532165526009275858659136453182336672328

[ [ 4.429956826991081, 0, -1.5855397953232004 ], [ 0.39141584004275654, -5.909498702478173, 1.0936056464205006 ], [ -4.429956826991081, 0, -5.395822014676799 ] ]

[ [ 0.6130744653941125, -1.0579399091979325, -5.268447814980517 ], [ -0.22165862535135597, -4.85155879328024, -0.6193083485989812 ], [ -0.7763123227445579, -2.2711284360936297, -2.1689964508246256 ], [ 1.1677281627873144, -3.638370266384543, -3.7187597127548737 ], [ 1.8995597891709064, -1.8936083847839955, -1.674041237247101 ], [ -1.5081439491281492, -4.015890317694177, -4.213714926332397 ] ]

[ true, true, true ]

Ba2Pb2Rh2

BaPbRh

ABC

[ "Ba", "Pb", "Rh" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 56, 56, 45, 45, 82, 82 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002351909" ]

null

data/MD/4022/MD_7715717891336522053204022.json

data/MD/6374/MD_7148890791970823788886374.json

null

{"alex_mp_file_key": "22084", "alex_mp_id": "alex<agm002351909>", "alex_mp_split": "val", "chemical_system": "Ba-Pb-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3379.406055662027, "ml_bulk_modulus": 29.54379272460937, "space_group": "C2/m", "hash": "7148890791970823788886374845818882348164836289971608799595392062245530244703140323641579188770209581203892422473758964645668360440976136822245284744754255", "id": "MD_7148890791970823788886374"}

{"dft_mag_density": -7.527199995199274e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7715717891336522053204022261179473812858874784286219704527418047236478590398100053068054904935897026493849645970354344758552466096897379221759619678694952", "id": "MD_7715717891336522053204022"}

PO_1001739954259716324997016

1001739954259716324997016442055539994260766210946732925255755725555256155736608250802881037583101942876191397884776139035435306458538746185907692419046629

2025-05-27T14:30:31

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.082722

CO_2161071229362275686817603

216107122936227568681760396279948321421311573589623665215476374646835839906116667101876896932929169171009621559585129829096175181161417286425758450907161

5985249587325019558296581268327847252702656521307907119330987888259031961834318869939296894565787962978750049562703476545394232720745130377149487063323197

[ [ -1.8504060689630115, -3.8394834358404584, -1.5467203364467874 ], [ -4.262116337472312, 0, -1.5467203364467874 ], [ 0, 0, -6.64566793 ] ]

[ [ -3.0477386354768172, -1.914388402955306, -4.893038878173027 ], [ -0.4121126176651725, -0.25886196630713715, -5.510057387339043 ], [ -1.6385430498434423, -1.0292246768964006, -2.1305264137422233 ], [ -4.070391384925172, -2.556751413026213, -2.0750343653612497 ] ]

[ true, true, true ]

AuInSn2

A2BC

[ "Au", "In", "Sn" ]

[ 0.25, 0.25, 0.5 ]

[ 49, 50, 50, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005110282" ]

null

data/MD/6431/MD_4550565171300350222696431.json

data/MD/6005/MD_4038969997043719223416005.json

null

{"alex_mp_file_key": "2685", "alex_mp_id": "alex<agm005110282>", "alex_mp_split": "val", "chemical_system": "Au-In-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1468.4411137883303, "ml_bulk_modulus": 53.45067596435547, "space_group": "R3m", "hash": "4038969997043719223416005243484743948258981429747479212483462297243059822106227092538988938065846450705168491930034864357355847440098114902416466797184765", "id": "MD_4038969997043719223416005"}

{"dft_mag_density": -2.776963735499082e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "455056517130035022269643122852108734763019243491651089718987127328815518954805438106909508450308012990651895575951634348177062219003128558183283327470309", "id": "MD_4550565171300350222696431"}

PO_1001798216452998757014084

10017982164529987570140841152584210415386486708496704856553714164118511185592512366446848553707473245836119218836883915615044313347125590561713994684268215

2025-05-27T14:30:32

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.061362

CO_9011878391077142135621699

901187839107714213562169935022757275542387960729147351133260203036269672605563387631931570873690838677782247494766266318825968648073251107725168548637802

11306108940654037356312596820411193820570698262896922642282752509988975388443852341177241858453281671226067799861987141428164461542189162333175431426637101

[ [ 5.00551306, 0, 3.064992773509637e-16 ], [ -3.064992773509637e-16, 5.00551306, 3.064992773509637e-16 ], [ 0, 0, 9.11800776 ] ]

[ [ 2.50275653, 2.50275653, 3.064992773509637e-16 ], [ 0, 0, 0 ], [ 2.50275653, 2.50275653, 4.55900388 ], [ 0, 0, 4.55900388 ], [ -1.5324963867548185e-16, 2.50275653, 6.804099564798105 ], [ -1.5324963867548185e-16, 2.50275653, 2.3139081952018947 ], [ 2.50275653, 0, 2.3139081952018947 ], [ 2.50275653, 0, 6.804099564798105 ] ]

[ true, true, true ]

DyLaSc4Tb2

A4B2CD

[ "Dy", "La", "Sc", "Tb" ]

[ 0.125, 0.125, 0.5, 0.25 ]

[ 57, 65, 65, 66, 21, 21, 21, 21 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004862869" ]

null

data/MD/3723/MD_6984893748595184204643723.json

data/MD/0010/MD_1161026156896081249150010.json

null

{"alex_mp_file_key": "58765", "alex_mp_id": "alex<agm004862869>", "alex_mp_split": "val", "chemical_system": "Dy-La-Sc-Tb", "dft_bulk_modulus": NaN, "hhi_score": 3415.0537675073656, "ml_bulk_modulus": 55.7391242980957, "space_group": "P4/mmm", "hash": "11610261568960812491500102903045158271540965224789097513705195646648334797080097612470188721069437781363217812214088204262099265606862292432148628741294578", "id": "MD_1161026156896081249150010"}

{"dft_mag_density": 0.0003529323154398, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "6984893748595184204643723899889830170161967356951446777205480902473038050417383078126235791723731749511260308074958751141172114352884394009474532491333120", "id": "MD_6984893748595184204643723"}

PO_1001741071787122737040630

10017410717871227370406306620565120853128232374294540087899138170864555714843598880702576988371890922819980814543080853236711661396340564054852726989555444

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.006758

CO_9308859075566937587393502

9308859075566937587393502561917348251643910582505291009440275495660554645251498542066807270179409379334287859578393327968070289587561825761118613059909933

518269260508623645741935935495840361422973740302272837984099530296962810603023820936738327799228171628704172602087518828836911382915070740824930191035031

[ [ 3.99994859, 0, 2.449262118748734e-16 ], [ -2.484634504564935e-16, 4.057716079925795, -1.62302588507178 ], [ 0, 0, 5.88384726 ] ]

[ [ 1.999974295, 0.5662186116293021, 1.4155993363669321 ], [ -2.132233748974446e-16, 3.482201971146277, 2.821982487597494 ], [ 1.999974295, 1.73336951479735, 4.333585446379234 ], [ -1.4289411563280902e-16, 2.3336380045625806, -0.049534606317383253 ] ]

[ true, true, true ]

GaSiSmTb

ABCD

[ "Ga", "Si", "Sm", "Tb" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 65, 62, 31, 14 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005206166" ]

null

data/MD/2416/MD_2225259291976217079852416.json

data/MD/8132/MD_1234946882738932152178132.json

null

{"alex_mp_file_key": "22024", "alex_mp_id": "alex<agm005206166>", "alex_mp_split": "val", "chemical_system": "Ga-Si-Sm-Tb", "dft_bulk_modulus": NaN, "hhi_score": 2749.5964014194765, "ml_bulk_modulus": 67.94142150878906, "space_group": "Amm2", "hash": "1234946882738932152178132122294281410548682575667013495090811210550785789829382877742547631588947739125348612834661709477034590991355304159210889343116656", "id": "MD_1234946882738932152178132"}

{"dft_mag_density": 2.1989828348109807e-08, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2225259291976217079852416318642262982498598410212706309599353502806573186321004576476870223760587360148402295066847563439089622006088279618383120516771663", "id": "MD_2225259291976217079852416"}

PO_1001784430407561851482807

10017844304075618514828076934663084338141579479375813377140526630684271907068618074332471731162914133676643412744121287744086803107016864365408931552485451

2025-07-10T08:46:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.08827

CO_8714510392674560790122683

8714510392674560790122683338636520285197741638114517043365452077021034953748932702807648147850192497397812978118290721721085005717629628505891743193018879

10626396070905219599731174940527759021280633869276293155932171312330161506047332362705635852805786927913616545893223178754077328134822012804075195131769436

[ [ -1.8556487340824224, -3.382946670091474, -0.7535549404390353 ], [ -3.858466067880433, 0, -0.7535549404390353 ], [ 0, 0, -10.25512848 ] ]

[ [ -4.088363886211578, -2.4204478688861317, -9.8315258109196 ], [ -1.625750915751278, -0.9624988012053425, -1.930712549958469 ], [ -5.102395155977451, -3.0207882236589674, -4.639329306191603 ], [ -0.6117196459854038, -0.3621584464325065, -7.122909054686467 ], [ -2.0692238798019473, -1.2250495967363415, -9.915103733121502 ], [ -3.6448909221609083, -2.1578970733551324, -1.8471346277565686 ] ]

[ true, true, true ]

Cl2O2Sm2

ClOSm

ABC

[ "Cl", "O", "Sm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 62, 62, 17, 17, 8, 8 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002176258" ]

null

data/MD/7559/MD_3002858751894914374847559.json

null

{"alex_mp_file_key": "65955", "alex_mp_id": "alex<agm002176258>", "alex_mp_split": "val", "chemical_system": "Cl-O-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.325190123529121e-05, "hhi_score": 2612.798817119265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.1911392211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3002858751894914374847559206796316082503939536771461632617060723857893522552035236745775200313927337747635552151974064340140974217183347255226961801793174", "id": "MD_3002858751894914374847559"}

PO_1001739502308032119796559

1001739502308032119796559899657244852120682087404036590330013141130510802262741374762705949143519225127888530026649463741828698792017255310469062227604373

2025-07-10T08:46:24

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.034819

CO_2426296924848459563916054

2426296924848459563916054431851495293392380694240856693137910040481017211792326108668423054383794992790115213876366991465831342939911726135831235434093961

1776508889479914489336958621297493554843681202060245073947256287304881925260891043920603949407536336352367568296165044025417261664465542899104910516286839

[ [ -2.255095343890135, -4.4187746987199334, -1.4953910459393076 ], [ -4.960949994515405, 0, -1.4953910459393076 ], [ 0, 0, -8.97665508 ] ]

[ [ -3.60802266920277, -2.2093873493599667, -5.983718585939307 ], [ 0, 0, 0 ], [ -5.42197605459005, -3.320169079256605, -8.942595280309526 ], [ -1.79406928381549, -1.0986056194633282, -3.0248418915690904 ], [ -2.746149182372527, -1.6816156158823998, -8.84297814382599 ], [ -6.30205410843957, -3.8590884533563563, -6.022942100802043 ], [ -0.9139912299659709, -0.5596862453635777, -5.944495071076573 ], [ -4.4698961560330135, -2.7371590828375334, -3.1244590280526254 ] ]

[ true, true, true ]

Cd4Er2LiTb

A4B2CD

[ "Cd", "Er", "Li", "Tb" ]

[ 0.5, 0.25, 0.125, 0.125 ]

[ 3, 65, 68, 68, 48, 48, 48, 48 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004795763" ]

null

data/MD/2215/MD_1151328556369561623072215.json

null

{"alex_mp_file_key": "15898", "alex_mp_id": "alex<agm004795763>", "alex_mp_split": "val", "chemical_system": "Cd-Er-Li-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.546493584729044e-07, "hhi_score": 2256.105078337925, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.96892929077149, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11513285563695616230722153054833277511262028388524479475685564134157613195690694757698168570131338713637023994613657218970743394307753905147414558803311563", "id": "MD_1151328556369561623072215"}

PO_1001770429095369283425528

10017704290953692834255281416448505484037450817731342102833854995406420126475459268689144656976203463032626704769807385169795699904979052291808251193196553

2025-07-10T08:51:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.044495

CO_6602580259418814927910639

6602580259418814927910639380993803788642441251079350318094984292750173541296663090959513136217802594947826708488676285435867522470968941898730204392660626

11950718586927944024540288577940123598064358351287359319165258731978904330475209722588858218856577555816372809209023956250494203497269900741806672446114206

[ [ 4.77341258, 0, 2.9228722185533544e-16 ], [ -2.3867062882617343, 4.141507183864083, 2.926908966688278e-16 ], [ 0, 0, 5.73190994 ] ]

[ [ -0.5186485320584399, 1.5368335090885281, 4.307338931437104 ], [ 1.8823294732976474, 0, 2.86595497 ], [ -0.5186485320584399, 1.5368335090885281, 1.4245710085628969 ], [ 1.8680577583897517, 2.604673674775555, 1.424571008562897 ], [ 1.8680577583897517, 2.604673674775555, 4.307338931437104 ], [ 2.028855768813605, 0, 1.2423158616046117e-16 ], [ 2.9522163925509153, 0, 4.4720584323176675 ], [ 2.9522163925509153, 0, 1.2598515076823336 ], [ 1.1270898015845585, 1.2723698646595252, 2.038347815737472e-16 ], [ -1.2596164400111234, 2.869137319204558, 2.2688480973876775e-16 ], [ 3.130675005440239, 2.6445059039835943, 2.8659549700000007 ], [ 0.7439687149586108, 1.4970012798804884, 2.86595497 ] ]

[ true, true, true ]

F2Li5O4P

A5B4C2D

[ "F", "Li", "O", "P" ]

[ 0.16666666666666666, 0.4166666666666667, 0.3333333333333333, 0.08333333333333333 ]

[ 3, 3, 3, 3, 3, 15, 8, 8, 8, 8, 9, 9 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004680248" ]

null

data/MD/9408/MD_9547068852517863784929408.json

null

{"alex_mp_file_key": "61123", "alex_mp_id": "alex<agm004680248>", "alex_mp_split": "val", "chemical_system": "F-Li-O-P", "dft_bulk_modulus": NaN, "dft_mag_density": 6.286114553761273e-05, "hhi_score": 2342.1827090612787, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 59.66893005371094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "9547068852517863784929408024842243219380585356410512618206852210462474184177605989342984686386593332156673869688991084441631333791126015909374720916646854", "id": "MD_9547068852517863784929408"}

PO_1001778451399285601359413

10017784513992856013594132739954584150716621074370317710229159775392430147821891650230407077087276797619344894290570644269859045460638531214638392484616315

2025-07-10T08:51:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.066293

CO_2491104623896876279134437

2491104623896876279134437650839625999801964056906494102570724290270805088432339798802125935482812436238769567591687888953225636126333588312655198985397766

11266326434608033001759881586724055350739224269777938581646815064814207308320208282267618430287469280938101069727600082180326877042188229791959224221849214

[ [ 3.7289400120773153, -5.95438151305282, 1.0122323785264944 ], [ -7.025642519845168, 0, 1.0122323785264944 ], [ 0, 0, -8.22184597 ] ]

[ [ -2.377652766852155, -0.34015892988692564, -1.009479893352337 ], [ -0.8413166338289526, -1.5195548276774329, -6.257300528479533 ], [ -0.9190497409156971, -5.614222583165895, -5.1879013195946735 ], [ 0.9736744325092066, -2.195654544043621, -1.009479893352337 ], [ -2.4553858739389014, -4.434826685375389, 0.05991931553252177 ], [ -4.27037694027706, -3.7587269690092, -5.187901319594674 ], [ 0.14792762376498583, -3.9717184110971164, 1.0122323785264944 ], [ -3.444630131532839, -1.9826631019557046, 1.0122323785264942 ], [ 0, 0, 0 ], [ 1.9441507926763824, -4.966215221971584, -3.0986906064735056 ], [ -5.240853300444235, -0.9881662910812368, -3.0986906064735056 ], [ -1.6483512538839264, -2.97719075652641, -3.0986906064735056 ] ]

[ true, true, true ]

CI3Ir2Sm6

A6B3C2D

[ "C", "I", "Ir", "Sm" ]

[ 0.08333333333333333, 0.25, 0.16666666666666666, 0.5 ]

[ 62, 62, 62, 62, 62, 62, 77, 77, 6, 53, 53, 53 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004647342" ]

null

data/MD/0439/MD_5470622979840131585820439.json

null

{"alex_mp_file_key": "58335", "alex_mp_id": "alex<agm004647342>", "alex_mp_split": "val", "chemical_system": "C-I-Ir-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003876563583986, "hhi_score": 4840.342678136187, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.02999496459961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5470622979840131585820439546129190427124471083181221034087900505825758912852694403390297491592922450744746377944180428981075284384615177267691831389255515", "id": "MD_5470622979840131585820439"}

PO_1001746526856580938816054

10017465268565809388160540050509616040902299867332611277422490746152182995896224656001403009121708189699623472316176368618524797543212851276113052061131278

2025-07-10T08:56:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.062892

CO_2125685202705229091471149

2125685202705229091471149240224279194056122887366390281240371331826179571347856326978514141251510154932261622359778493025410027685997328105188630564135494

13053507498742598945686183678732218072446674614259618856685056954435132559979195475756853793936510467501522665414901356687358829848514041418467269993399059

[ [ 4.33086758, 0, 2.6518915596890217e-16 ], [ -2.6518915596890217e-16, 4.33086758, 2.6518915596890217e-16 ], [ 0, 0, 4.35033561 ] ]

[ [ -1.3259457798445108e-16, 2.16543379, 1.3259457798445108e-16 ], [ 2.16543379, 0, 1.3259457798445108e-16 ], [ 2.16543379, 2.16543379, 2.1751678050000005 ], [ 0, 0, 2.175167805 ] ]

[ true, true, true ]

GaHf2Zr

A2BC

[ "Ga", "Hf", "Zr" ]

[ 0.25, 0.5, 0.25 ]

[ 72, 72, 40, 31 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001206929" ]

null

data/MD/6435/MD_4856740215869346185526435.json

null

{"alex_mp_file_key": "42775", "alex_mp_id": "alex<agm001206929>", "alex_mp_split": "val", "chemical_system": "Ga-Hf-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.8738908774081902e-06, "hhi_score": 2505.766449712025, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 118.86935424804688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "485674021586934618552643526629331189381921693890672873707207198650329991650623915742138720639796495583403845904184923702353424683554812243240413448135756", "id": "MD_4856740215869346185526435"}

PO_1001724824632509080253714

10017248246325090802537147303105111931350408758595965737251084289834695339815193080370071820996601389232350306684614030522033848290176731250846830190934303

2025-07-10T09:05:36

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.008344

CO_5381550414025834221008523

5381550414025834221008523945663682479218407182258259868964971983773095082191812278676828033594747099001540501396451940143649786457137723565948717128026246

11759938346724050824715586194395385078815570963907962560106978708075128791333892319195484714311862570399165704277171891359601579937365267528506776726120944

[ [ -2.316457334052494, -4.532326498312103, -1.5252825969390418 ], [ -5.089986057720358, 0, -1.5252825969390418 ], [ 0, 0, -9.25547998 ] ]

[ [ -2.782713360228615, -1.7028639567786314, -9.224830044031055 ], [ -7.36542191627431, -4.507223664122021, -3.1874569395096493 ], [ -3.739950544923964, -2.288639237554242, -6.030455667992833 ], [ -6.46521634543533, -3.956348521111569, -6.191512591826152 ], [ -5.79385113036181, -1.9831148363634323, -3.819038003627865 ], [ -4.395443709475941, -4.249399642516169, -8.464099186172943 ], [ -4.402631482927327, -4.256558633513312, -3.8190380036278655 ], [ -5.784205317079073, -1.9799726197254177, -8.464099186172943 ], [ -1.3912746167215264, -0.8513817602117145, -4.612689012739915 ], [ -5.0944290621019555, -3.1175038558431614, -10.765935927266852 ], [ -3.240681751497951, -1.9831148363634323, -3.053946552205925 ], [ -6.944102088196145, -4.249399642516169, -9.227838855893346 ] ]

[ true, true, true ]

Dy3HgRh8

A8B3C

[ "Dy", "Hg", "Rh" ]

[ 0.25, 0.08333333333333333, 0.6666666666666666 ]

[ 66, 66, 66, 80, 45, 45, 45, 45, 45, 45, 45, 45 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003587273" ]

null

data/MD/2110/MD_7765364768440633095082110.json

null

{"alex_mp_file_key": "35705", "alex_mp_id": "alex<agm003587273>", "alex_mp_split": "val", "chemical_system": "Dy-Hg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001053760538048, "hhi_score": 5769.096043627682, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 160.20582580566406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "7765364768440633095082110204522969751344366894631979947602482251731941367507852119380208849035972207692700801630943114189640477524547212350282747280855348", "id": "MD_7765364768440633095082110"}

PO_1001704608760663841155042

1001704608760663841155042662949493276865321371337344702151243791223985763401688974150562877429346886746335612184398286670404940761614155482352414720997269

2025-07-10T09:05:40

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.007694

CO_3092875398193907153696209

3092875398193907153696209863820144185794846178600591571704234818899523388236414077270640677427669491405413838600907187962055155129940810239866488627179354

5815639019076428532520149876279763654859477794562397103997897827130125998547601063580819398597025895013984640118457141605258957898090942702580122033961387

[ [ -2.2458898154336477, -6.645164631283161, -3.74503675356994 ], [ -7.014430414504464, 0, -3.74503675356994 ], [ 0, 0, -7.95157433 ] ]

[ [ -2.0837443862955536, -1.4952857085524995, -3.474658132422721 ], [ -4.630160114969056, -3.3225823156415806, -7.720823918569939 ], [ -7.176575843642557, -5.149878922730662, -11.966989704717157 ], [ 0, 0, 0 ], [ -2.5340085130186223, -0.8058046909373789, -8.024278805273118 ], [ -6.33690071627596, -2.142605216583164, -5.16841396239453 ], [ -2.6476826050422755, -5.317280388184693, -6.014638541519005 ], [ -6.612637624895836, -1.3278842430984688, -9.427009295620874 ], [ -2.923419513662152, -4.502559414699997, -10.27323387474535 ], [ -6.726311716919488, -5.8393599403457825, -7.417369031866763 ] ]

[ true, true, true ]

Cl6DyRb3

A6B3C

[ "Cl", "Dy", "Rb" ]

[ 0.6, 0.1, 0.3 ]

[ 37, 37, 37, 66, 17, 17, 17, 17, 17, 17 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002262171" ]

null

data/MD/6603/MD_8892067223380653799196603.json

null

{"alex_mp_file_key": "60253", "alex_mp_id": "alex<agm002262171>", "alex_mp_split": "val", "chemical_system": "Cl-Dy-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3738.39043452296, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.636511325836182, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "8892067223380653799196603222566080759139772785669729958786592279276289151069860969240349118024560819394059495648476166658401160599375356440000390893427371", "id": "MD_8892067223380653799196603"}

PO_1001990669139651883436767

10019906691396518834367672980046760987387617659425032879476765559491375516192371556178275778416368519986490172864902469977549544446921917285311973739360826

2025-07-10T09:10:14

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.034312

CO_1881143431279679757945067

1881143431279679757945067884857353739022721174724708696229207391590096138366715207547979346609598296134021222418953351767757950220266061310771872544785288

1632300464859462648404180833932222631448989583560378189501738665250430714407041949804233409330766303239606408480276818850658678382902065038254083684355279

[ [ 5.475424125331719, 0, -2.0380059648706843 ], [ -4.712622394144351e-16, 7.69629643, 4.712622394144351e-16 ], [ 0, 0, 8.37429778 ] ]

[ [ 0.5770303639143869, 3.1092357224595593, 1.5502829868833965 ], [ 4.898393761417331, 4.5870607075404415, 4.786008828245919 ], [ 2.1606816987514716, 6.957383937459559, 5.805011810681261 ], [ 3.314742426580246, 0.7389124925404412, 0.5312800044480542 ], [ 0, 0, 0 ], [ 2.737712062665859, 3.848148215, -1.019002982435342 ], [ 0.10752150584579263, 1.9240741075, 4.4760223560444095 ], [ 2.630190556820066, 5.7722223225, 2.8792724415202477 ], [ 5.367902619485926, 5.7722223225, 1.8602694590849058 ], [ 2.8452335685116523, 1.9240741075, 3.4570193736090675 ], [ 1.0410365849997465, 1.9240741075, 6.984057696496966 ], [ 1.696675477666112, 5.7722223225, 0.37123710106769214 ], [ 4.434387540331971, 5.7722223225, -0.6477658813676499 ], [ 3.7787486476656063, 1.9240741075, 5.9650547140616235 ], [ 0.9818441839674007, 0.2096693570498827, 2.6378790950434445 ], [ 4.493579941364317, 7.486627072950117, 3.6984127200858707 ], [ 1.7558678786984583, 4.057817572049883, 4.717415702521213 ], [ 3.7195562466332595, 3.6384788579501173, 1.6188761126081024 ] ]

[ true, true, true ]

Al6Au8Y4

Al3Au4Y2

A4B3C2

[ "Al", "Au", "Y" ]

[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]

[ 39, 39, 39, 39, 13, 13, 13, 13, 13, 13, 79, 79, 79, 79, 79, 79, 79, 79 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003334423" ]

null

data/MD/2432/MD_1399250514577072684972432.json

null

{"alex_mp_file_key": "14019", "alex_mp_id": "alex<agm003334423>", "alex_mp_split": "val", "chemical_system": "Al-Au-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.609826751891515e-07, "hhi_score": 1271.8255101972468, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 95.5566864013672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmce", "hash": "1399250514577072684972432980391091151709733661939855561436087255201920215833453386400071136697441566319021603280228644664938096909999051739284587222688565", "id": "MD_1399250514577072684972432"}

PO_1001960192041085349253643

10019601920410853492536431619122092588637094551110554660622741895620704550626809707519505686829729891495281973933165743091072551903106916779317334347857372

2025-07-10T08:51:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.074101

CO_3381477965470452898876461

3381477965470452898876461034734470719268744372325360936514589475298045775956954353671627789718773140055972429984346306385988168579305833642785483954306720

12213782980252543493835937304017976367562885831021028841044891965812550211832250097207413290388002437489657306414838504035424035243869785886859774316697927

[ [ 1.4650128644676574, 4.143682123962436, 2.5374767150000004 ], [ 1.4650128644676574, 4.143682123962436, -2.5374767149999995 ], [ -2.9300257289353144, 4.143682123962436, 0 ] ]

[ [ 1.1102230246251565e-16, 3.107761592971827, 2.220446049250313e-16 ], [ 4.440892098500626e-16, 9.32328477891548, 6.661338147750939e-16 ], [ 3.252982027008094e-16, 6.215523185943653, 7.258057171943832e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CdRhY2

A2BC

[ "Cd", "Rh", "Y" ]

[ 0.25, 0.25, 0.5 ]

[ 39, 39, 48, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002750049" ]

null

data/MD/0779/MD_1097465759718548438350779.json

null

{"alex_mp_file_key": "4126", "alex_mp_id": "alex<agm002750049>", "alex_mp_split": "val", "chemical_system": "Cd-Rh-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -9.669645904352356e-06, "hhi_score": 3641.785860185049, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.76166534423828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "10974657597185484383507795798652863168796259758757518661386208632204840014481576856615327690711238900722678383247601262709956635116966394972364292652276559", "id": "MD_1097465759718548438350779"}

PO_1001967825625890652681941

10019678256258906526819414706943664993147572554910165833806208371978140532428472492732415256399625799595098022417954888457130070847375301451328337827410881

2025-07-10T08:56:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.074666

CO_4557898850985819561797008

455789885098581956179700842542394375822972528549640512639010782342283467076753324008944720587191780504866475543855589746964613347146596409922561589403693

3339535047907647649859245268986516352145717073501608267544278063590197161706831320508132950998513528382133204769548588395835010048768640748979753420032909

[ [ -5.62206788399621, 0, 1.9102086684688244 ], [ -1.2302920026330415, 7.220051174779016, -3.6209578932991264 ], [ 1.2302920026330415, -7.220051174779016, -5.596781646700874 ] ]

[ [ -4.207589820100023, -2.294781643912348, -3.146094711736788 ], [ -4.344727387290697, 4.5501629631603455, -3.563474711699893 ], [ -1.0076076861089778, 5.9132133202831145, -2.9655602056720918 ], [ -1.930648630381627, -0.7161803411926484, -5.666852730343198 ], [ -1.4144780638961871, 2.2947816439123487, -4.161436159794389 ], [ -1.2773404967055124, -4.550162963160345, -3.744056159831284 ], [ -0.22268431652406365, 1.3068378544958996, -0.655397687627035 ], [ -3.6914192536145833, 0.7161803411926497, -1.6406781411879776 ], [ -0.8511164211159282, -1.4093614981700864, -2.521029156582118 ], [ -4.770951462880282, 1.409361498170086, -4.786501714949059 ], [ -3.558150113544089, -3.609987393318793, -5.989224699144224 ], [ -2.0639177704521203, 3.609987393318794, -1.3183061723869527 ] ]

[ true, true, true ]

Hg2In2Na8

HgInNa4

A4BC

[ "Hg", "In", "Na" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ 11, 11, 11, 11, 11, 11, 11, 11, 49, 49, 80, 80 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003742102" ]

null

data/MD/1233/MD_4074338511475923445091233.json

null

{"alex_mp_file_key": "19343", "alex_mp_id": "alex<agm003742102>", "alex_mp_split": "val", "chemical_system": "Hg-In-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002529702560768, "hhi_score": 2203.0364969715893, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.31399917602539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "4074338511475923445091233507058524409693429249877067036555314434907624798891868607890105688612392869949923216703517314079347433276247206735518061643566323", "id": "MD_4074338511475923445091233"}

PO_1001902592121404108076900

10019025921214041080769008232730709229765790580179370266836083102663519807606995563377538829635914596649591046419840281880007316913242791593368332726362550

2025-07-10T08:56:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.081647

CO_3950004905346726021527368

3950004905346726021527368172843081816577240982673585364290693892217897572847113144345412766582194626356914154846478675793450458181339915663082842794491063

1602854783335243876931201249867205066179446228608042869151720595445407522071418972779540654926142980071366263459561382677100135562141396004572966274222638

[ [ 3.9029439621977478, 0, 1.0336013360366294 ], [ 1.6158543197665696, 4.888233365537533, 1.784114157905088 ], [ 0, 0, 7.88568218 ] ]

[ [ 0.8079271598832848, 2.4441166827687666, 4.834898168952544 ], [ 2.0391048176362845, 3.8594640814232255, 8.071575635753794 ], [ 3.479693464328033, 1.0287692841143077, 2.631822038187923 ], [ 3.9623902782425997, 3.6417135222746615, 8.694810465378374 ], [ 1.5564080037217172, 1.2465198432628715, 2.0085872085633416 ], [ 5.13023933877208, 4.080179305225654, 4.2849386959945726 ], [ 2.5058424876816754, 3.5480970097979063, 6.309144780304153 ], [ 0.3885589431922371, 0.8080540603118792, 6.418458977947145 ], [ 3.0129557942826417, 1.3401363557396273, 4.394252893637565 ] ]

[ true, true, true ]

HgI2O6

A6B2C

[ "Hg", "I", "O" ]

[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]

[ 80, 53, 53, 8, 8, 8, 8, 8, 8 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003495942" ]

null

data/MD/2888/MD_2650582509325308610532888.json

null

{"alex_mp_file_key": "4788", "alex_mp_id": "alex<agm003495942>", "alex_mp_split": "val", "chemical_system": "Hg-I-O", "dft_bulk_modulus": NaN, "dft_mag_density": -3.146290835902638e-05, "hhi_score": 3430.4616605220526, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.994741439819336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2650582509325308610532888860420892408534397200127595561635420337353303232240553149379161875611802485196595120351096487387198218616072828436171432152135137", "id": "MD_2650582509325308610532888"}

PO_1001946733008909379336473

10019467330089093793364731912870170065239778416458191716901916367762581482159334938294959925850891082835500550167966870138002059845985663069370025305693932

2025-07-10T09:00:49

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.051402

CO_2586049011497368307375487

2586049011497368307375487234186707189825297710218991169755456571270612230429699372342896762175097736544722926722296906440681781158021905067885836079479796

2775519934081737913000365593994814738522299961571842178462912040286370493627997895264021426655200010986606265876429977973968000300800876145258784776294883

[ [ 4.25256051, 0, 2.6039423083759684e-16 ], [ -4.255941119860075e-16, 6.9504793101541225, -2.3727336770292204 ], [ 0, 0, 7.63017512 ] ]

[ [ 2.126280255, 1.6220606024895634, 1.0830084489232785 ], [ 2.1262802549999997, 5.328418707664559, 4.174432994047502 ], [ -1.0865137638077084e-16, 1.7744116337284865, 5.366516854067954 ], [ -3.1694273560523665e-16, 5.176067676425636, -0.10907541109717539 ], [ 2.126280255, 0, 3.81508756 ], [ -2.1279705599300375e-16, 3.4752396550770612, 2.6287207214853896 ], [ 2.126280255, 3.4752396550770612, -1.18636683851461 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AsPSm4Te2

A4B2CD

[ "As", "P", "Sm", "Te" ]

[ 0.125, 0.125, 0.5, 0.25 ]

[ 62, 62, 62, 62, 52, 52, 33, 15 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004832815" ]

null

data/MD/3261/MD_7708204007790879568533261.json

null

{"alex_mp_file_key": "32025", "alex_mp_id": "alex<agm004832815>", "alex_mp_split": "val", "chemical_system": "As-P-Sm-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1395499370078158e-07, "hhi_score": 3711.652295845729, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.463958740234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "7708204007790879568533261264204582313626401054209129943318545239072336399450649901064834045984571948495936312907508946153813278633963228955563529837023459", "id": "MD_7708204007790879568533261"}

PO_1001950269760067253259072

1001950269760067253259072107472851877738195650789960238413296345908036860156541275902021015734898283497903593007374416494438178218146370414927558906580518

2025-07-10T09:05:36

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.097512

CO_6518827392411700854126236

6518827392411700854126236807306124588173842062061219031921273040465493541140366425773450564082268929993113791846081845490786241586541473499631545500773520

1918772484207551453571306470678515056044575624349724611793880168466142203342189344645859305171283605928909984645138418499036278514771061105560643330655394

[ [ 2.739691085335151, -4.986108546932024, 1.1213182276866287 ], [ -5.689216614337467, 0, 1.1213182276866287 ], [ 0, 0, -6.36913109 ] ]

[ [ 1.3438149983156311, -4.160380002269423, -2.063247317313371 ], [ -4.293340527317946, -0.8257285446626013, -2.0632473173133707 ], [ -1.474762764501158, -2.493054273466012, -2.063247317313371 ], [ 0, 0, 0 ], [ -0.09392932760785803, -3.3098843595103307, 1.1213182276866287 ], [ -2.8555962013944582, -1.6762241874216932, 1.1213182276866287 ], [ -2.1590498172256156, -0.13098033472478476, -0.7332246696116409 ], [ -0.8855418896329127, -1.4969892415403243, -4.543877202599999 ], [ -0.7904757117766995, -4.855128212207239, -3.393269965015101 ], [ 0.9249159818129069, -1.9552959847382823, -0.7332246696116417 ], [ -2.0639836393694035, -3.4891193053916996, 0.41738256797325757 ], [ -3.874441510815223, -3.030812562193742, -3.393269965015101 ] ]

[ true, true, true ]

K3O6Pd2Tl

A6B3C2D

[ "K", "O", "Pd", "Tl" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

[ 19, 19, 19, 81, 46, 46, 8, 8, 8, 8, 8, 8 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004625815" ]

null

data/MD/4227/MD_1089871713905646877374227.json

null

{"alex_mp_file_key": "38881", "alex_mp_id": "alex<agm004625815>", "alex_mp_split": "val", "chemical_system": "K-O-Pd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0110705650409805, "hhi_score": 6223.064350928591, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.85669708251953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10898717139056468773742278246247570656146242445071116687177447151657756363265277737955056637147756822139943246635371080121705626077309229756995170120458501", "id": "MD_1089871713905646877374227"}

PO_1001985166851959935554948

10019851668519599355549488527362094159784724431103003613090176348021757835086491193421695020776121209128910855589174355805519344477869138990876847940397109

2025-07-10T09:08:19

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.035076

CO_2482702778457411740239896

2482702778457411740239896025577761220392424668877061786582881936795583036889322321821283712271515846919415806103575710453308956277051657374734680776016333

112905450661731572831148633272621721151178544635584419156321473410913188680826557316663643908619847295522704540250768296102761931058222984279998153396648

[ [ -3.698844970000001, -6.406587417360581, -9.059557306105576e-16 ], [ -3.6988449699999992, 6.406587417360581, 4.529778653052788e-16 ], [ 0, 0, -7.84590224 ] ]

[ [ 0, 0, 0 ], [ -3.6988449700000006, -2.135529139120193, -3.9229511200000005 ], [ -3.69884497, 2.1355291391201936, -3.92295112 ], [ -4.8249054276334284, 3.9021742355478377, -2.435317998439708 ], [ -2.5727845123665714, 3.9021742355478377, -5.410584241560291 ], [ -2.7319156658391655, 0.2770096283986907, -5.410584241560292 ], [ -5.791834731794264, 2.2274035534140526, -5.410584241560292 ], [ -4.665774274160835, 0.27700962839869114, -2.4353179984397095 ], [ -1.6058552082057374, 2.2274035534140517, -2.435317998439708 ] ]

[ true, true, true ]

Br6CsMoNa

A6BCD

[ "Br", "Cs", "Mo", "Na" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ 55, 11, 42, 35, 35, 35, 35, 35, 35 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005085197" ]

null

data/MD/6803/MD_6168635915814309640956803.json

null

{"alex_mp_file_key": "35911", "alex_mp_id": "alex<agm005085197>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Mo-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0053769422190963, "hhi_score": 6325.301701599256, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.648931503295898, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "6168635915814309640956803889282114099594324025803528544168216387744426341506649051433655437344213054132665406779146555123466536888063940451229225244194021", "id": "MD_6168635915814309640956803"}

PO_1001916728048226942011499

10019167280482269420114996128936181375017385251977329678898558218108892708027071498017977112235356832617418980306472432676195777894186479584303658233836875

2025-05-27T14:13:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.045977

CO_3180416563452623729404842

3180416563452623729404842968669003714007286884737200736815475358866961293580076648519576018782960444226030593107558074771597894500194509308222922714967353

561261704244466186545951360506347710127395314080529593572185935748839579155413871385842289737698551116125251460309666931314864930090632661084834652571468

[ [ -2.2920804407507913, -5.979689895196239, -3.413748228719659 ], [ -6.4039303548355635, 0, -3.413748228719659 ], [ 0, 0, -7.71351568 ] ]

[ [ -7.067810344591181, -4.860080684371506, -9.881875789436602 ], [ -2.761043430073158, -1.8985928015850837, -2.534009637123122 ], [ -4.4749360236900895, -3.07712701277816, -7.032393930935358 ], [ -0.10141200829704924, -0.06973454558878904, -7.523274592546393 ], [ -6.0199145760394925, -5.442978224291681, -7.108559958136556 ], [ -2.8720180043012746, -3.672975365073351, -4.781698368867593 ], [ -6.353177516127491, -1.367132613940284, -5.792176208251773 ], [ -2.8188558852386247, -0.7861993423537815, -7.5612174079753025 ], [ -5.558746844087626, -2.3507207423748078, -9.5952621143397 ], [ -2.5090477121304846, -4.349132447583503, -8.702091690501108 ] ]

[ true, true, true ]

CeEr2Se6Y

A6B2CD

[ "Ce", "Er", "Se", "Y" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 58, 39, 68, 68, 34, 34, 34, 34, 34, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004957650" ]

null

data/MD/0710/MD_7451687586852978722610710.json

data/MD/6489/MD_8789676265476006491686489.json

null

{"alex_mp_file_key": "39734", "alex_mp_id": "alex<agm004957650>", "alex_mp_split": "val", "chemical_system": "Ce-Er-Se-Y", "dft_bulk_modulus": NaN, "hhi_score": 2509.0764353238847, "ml_bulk_modulus": 39.39821243286133, "space_group": "R3", "hash": "8789676265476006491686489152084209495700358464542834211438061416446934882235724994074775429776724347054589509222790978904790272943762428436577901304424679", "id": "MD_8789676265476006491686489"}

{"dft_mag_density": 0.0033821567246699, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7451687586852978722610710605434413619756323164861149514619540737719157710158994103479269011292464569903893234458326438231543543120807586212077696561885302", "id": "MD_7451687586852978722610710"}

PO_1001952796730943627194758

10019527967309436271947588977120220150631469549802480091119880446113599105123160824672139081367480758329377519727352785658610441747467027522096497936840199

2025-05-27T14:13:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.09167

CO_5883805636035965390312042

5883805636035965390312042203987131022380962315202470863454717281376662279895994466413670231890359335719544725906186013704873900628259854462486191426919203

5266707169314132840150429553401856793934550067914284488814850439624307422220174819697170239368632823167613696557927106415425593042694936869787412949598378

[ [ 3.472400970861167, 0, 0.5381263105454976 ], [ 1.5856612978387497, 5.780197186480298, 1.2404566921133657 ], [ 0, 0, 11.47235156 ] ]

[ [ 2.9661640616058897, 3.85656848713347, 3.804752567149934 ], [ 2.091898207094027, 1.9236286993468281, 9.44618199550893 ], [ 1.5496463485651961, 1.46923803459817, 1.4728524731451245 ], [ 3.5084159201347207, 4.310959151882129, 11.778082089513738 ], [ 2.2350632323367456, 5.267218558653419, 8.522372168600542 ], [ 2.822999036363171, 0.5129786278268789, 4.728562394058321 ], [ 0.7928306489193748, 2.890098593240149, 6.356404126056683 ] ]

[ true, true, true ]

Er2Pr2Tb2Tm

A2B2C2D

[ "Er", "Pr", "Tb", "Tm" ]

[ 0.2857142857142857, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285 ]

[ 65, 65, 59, 59, 68, 68, 69 ]

7

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004557384" ]

null

data/MD/5184/MD_9281229977160469381715184.json

data/MD/0613/MD_2318514412694380699750613.json

null

{"alex_mp_file_key": "28565", "alex_mp_id": "alex<agm004557384>", "alex_mp_split": "val", "chemical_system": "Er-Pr-Tb-Tm", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 35.17168045043945, "space_group": "C2/m", "hash": "2318514412694380699750613408033360359675509632450537353027448698464772390391554225134549811917240736553549259353105044098959623515660939297621418415038739", "id": "MD_2318514412694380699750613"}

{"dft_mag_density": 0.0002944657770426, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9281229977160469381715184129892144498616419213022863930556510500468259560516963529430275615202108460952677740924085518762845860447636429940152885693215775", "id": "MD_9281229977160469381715184"}

PO_1001925057464471391359830

10019250574644713913598302320222016909474918537270347233415952231589275447182006399330665929767056000309192358228043918375130522110803069974974510425349720

2025-05-27T14:24:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.038888

CO_1113593574745680366761670

11135935747456803667616706334841554355923555152620733031328409235392982332494634766997833051046982203306080779632714842757743281395432607356938578995369859

2566594184129642098505502379016152679370637996045230360039175126829763010468884207124552354811725070593017457047745304950453831236013973407206873110361562

[ [ -0.08361936658669464, 7.089553103212355, 4.341401204564895e-16 ], [ 7.09004622, 0, 4.341401204564895e-16 ], [ 0, 0, -10.03457434 ] ]

[ [ 7.0790200090467925, 0.010896926701761516, -2.504941930871719 ], [ 1.7382533832355394, 5.289042129950506, -10.03457434 ], [ 7.0790200090467925, 0.010896926701761516, -7.529632409128284 ], [ 7.043443647255603, 3.5404019428638396, -2.5333533229292766 ], [ 3.5170738811964646, 3.5310786133688676, -2.5420968489346922 ], [ 3.5493408875792487, 0.004844149844362938, -2.533353322929278 ], [ 5.240321016649921, 5.295793227788569, 6.489982063812e-16 ], [ 1.7728058252112888, 1.7871384455119772, -10.03457434 ], [ 5.270240633653196, 1.7984680476396275, -10.03457434 ], [ 7.043443647255603, 3.5404019428638396, -7.501221017070724 ], [ 3.5170738811964646, 3.5310786133688676, -7.492477491065308 ], [ 3.5493408875792487, 0.004844149844362938, -7.5012210170707245 ], [ 1.7294388851193325, 5.2977532765350155, -5.01728717 ], [ 5.23147824554278, 5.299519709586212, -5.0172871699999995 ], [ 1.768975311746542, 1.7959366518085944, -5.01728717 ], [ 5.269475992638323, 1.799223723104899, -5.01728717 ] ]

[ true, true, true ]

Er13La3

A13B3

[ "Er", "La" ]

[ 0.8125, 0.1875 ]

[ 57, 57, 57, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68 ]

16

2

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003289349" ]

null

data/MD/3857/MD_7359491903505780563343857.json

data/MD/4648/MD_5191352423123612493794648.json

null

{"alex_mp_file_key": "35437", "alex_mp_id": "alex<agm003289349>", "alex_mp_split": "val", "chemical_system": "Er-La", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 58.28595733642578, "space_group": "Amm2", "hash": "519135242312361249379464807723260311562561419061404747011183171105016350827023323748847963203506210111727354066870796017752318181961377019956241877511808", "id": "MD_5191352423123612493794648"}

{"dft_mag_density": -0.0001642039319598, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7359491903505780563343857645631218228317381615023367629748819676937507713619138493613661740378623727995669516506221739005521329193711568216734459270253552", "id": "MD_7359491903505780563343857"}

PO_1001959217447114406576683

10019592174471144065766836901717706816815269946610386788381911558497231036400787148589765277111695666148538396759335027835757232054919715983773881369069670

2025-05-27T14:24:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.056504

CO_3105409824306367817461443

3105409824306367817461443152103436644512430681125557513999538911814695949250634456643805823395478822902515590495864883646636079836518075760764231787504609

2476250585409233990180792013480430680694172122523531973336312771170313133891352843206074633732385443882334296133595105947535383687713847933469247816243305

[ [ -2.1339071150000004, -3.6960355418127233, -5.226565036125026e-16 ], [ -2.1339071149999995, 3.6960355418127233, 2.613282518062513e-16 ], [ 0, 0, -14.12206211 ] ]

[ [ 0, 0, -3.5305155275 ], [ 0, 0, -10.5915465825 ], [ 0, 0, -7.061031055 ], [ 0, 0, 0 ], [ -2.133907115, 1.232011847270908, -8.140856881663513 ], [ -2.133907115, -1.2320118472709083, -1.079825826663512 ], [ -2.133907115, 1.232011847270908, -13.042236283336486 ], [ -2.133907115, -1.2320118472709083, -5.981205228336487 ], [ -2.133907115, 1.232011847270908, -5.59645501253314 ], [ -2.133907115, -1.2320118472709083, -8.525607097466859 ], [ -2.133907115, -1.2320118472709083, -12.65748606753314 ], [ -2.133907115, 1.232011847270908, -1.464576042466859 ] ]

[ true, true, true ]

Ca2Ni6Sn4

CaNi3Sn2

A3B2C

[ "Ca", "Ni", "Sn" ]

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ 20, 20, 28, 28, 28, 28, 28, 28, 50, 50, 50, 50 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002203810" ]

null

data/MD/4450/MD_5155887579412738954274450.json

data/MD/0217/MD_1085754275143480165910217.json

null

{"alex_mp_file_key": "25780", "alex_mp_id": "alex<agm002203810>", "alex_mp_split": "val", "chemical_system": "Ca-Ni-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1552.343785481754, "ml_bulk_modulus": 94.03661346435548, "space_group": "P6_3/mmc", "hash": "10857542751434801659102176717204464450480288908708835516323039941930249422234449359910633732592193244583081107294608854522347532213307057710985071884211017", "id": "MD_1085754275143480165910217"}

{"dft_mag_density": 0.0002389431991131, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "5155887579412738954274450036405487358867956096112870578875207426244202169651208885685279941464477841452833299830284671443352916561425345282299256037793124", "id": "MD_5155887579412738954274450"}

PO_1001936881692712381473579

10019368816927123814735799037301581485758434720545385201153706531513915864115849299970023289320926416370356937080516167357457846110565460695310056185765940

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.072552

CO_6105636359890695404279355

6105636359890695404279355762357920554135872500730031990381116598851570932529056705916426510783005875505368989380936191220984652129962732607622469346555471

9755959622868080127915468022252395808084266890119867246340932707246747924534695308780831162280192923367077991955640148281748064283367276787305708447179477

[ [ 7.504716351570879, 0, 3.8020768137457694 ], [ 2.3383997618048027, 7.14133771370014, 3.803617499101771 ], [ 0, 0, 8.42849278 ] ]

[ [ 2.567417368793518, 1.8680148368996954, 4.1862471745895595 ], [ 7.275698744582164, 5.273322876800444, 11.84793991825798 ], [ 4.921558056687841, 3.57066885685007, 8.01709354642377 ], [ 0, 0, 0 ], [ 3.7057473827532728, 4.592585785488681, 10.318889623518048 ], [ 6.701253309904759, 5.726306926065964, 7.989310760369703 ], [ 6.702747318366048, 2.1063657669398257, 9.596765511647021 ], [ 3.1418628034709224, 1.4150307876341761, 8.044876332477838 ], [ 3.140368795009634, 5.034971946760314, 6.437421581200517 ], [ 6.13736873062241, 2.548751928211459, 5.7152974693294905 ] ]

[ true, true, true ]

AlI6Rb2Tl

A6B2CD

[ "Al", "I", "Rb", "Tl" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 37, 37, 13, 81, 53, 53, 53, 53, 53, 53 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004961860" ]

null

data/MD/5492/MD_1176978310873423320455492.json

data/MD/4648/MD_5064269778237400113974648.json

null

{"alex_mp_file_key": "56457", "alex_mp_id": "alex<agm004961860>", "alex_mp_split": "val", "chemical_system": "Al-I-Rb-Tl", "dft_bulk_modulus": NaN, "hhi_score": 5186.726769519362, "ml_bulk_modulus": 7.162187576293945, "space_group": "R-3", "hash": "5064269778237400113974648178512597055818313076900804024465115652755015294358457816087051380616005997196713564512261019542183112915610902108807563475136915", "id": "MD_5064269778237400113974648"}

{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}

PO_1001997580012687418906289

10019975800126874189062897187127598176695864207492387888789193414248278937639355900690017622025551186063190490917983626997658473070327262908902882736020491

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.025858

CO_5727947967588567069646926

5727947967588567069646926936520458695693835180598831355983253466961946810737235421368177939467735195042842112417438365704828891945914795795570977762198845

6774420591652898498389422363133144717076300080091448444667014987769098115724556796538808725906310962324067381581444087351144595906700158777743909337630826

[ [ -2.364500668848, -6.025905881706153, -3.360149091662997 ], [ -6.473206709828093, 0, -3.360149091662997 ], [ 0, 0, -7.91527483 ] ]

[ [ -6.99947926801401, -4.772527702351272, -10.261578790872214 ], [ -4.609338629357522, -3.1428332674193706, -6.950824022175141 ], [ -0.016738175889843162, -0.011412764444657568, -7.883029255298727 ], [ -2.890669410295161, -1.970975169826799, -2.3465038829525726 ], [ -5.922106079675954, -5.688846655435743, -6.84356064686188 ], [ -3.057154168260648, -3.4348929568550823, -4.5586550979461675 ], [ -6.735506564521155, -1.591223183752266, -5.815498570382198 ], [ -2.511564768281746, -1.2157945441116207, -7.746405777786871 ], [ -5.432028122016055, -1.8939154033390702, -9.502386326809473 ], [ -3.01877181141253, -4.364873120645851, -9.124254435289505 ] ]

[ true, true, true ]

Cl6CsHoNa2

A6B2CD

[ "Cl", "Cs", "Ho", "Na" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 55, 11, 11, 67, 17, 17, 17, 17, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004962967" ]

null

data/MD/8883/MD_2593927557801106610078883.json

data/MD/3144/MD_1100714016664764371643144.json

null

{"alex_mp_file_key": "35412", "alex_mp_id": "alex<agm004962967>", "alex_mp_split": "val", "chemical_system": "Cl-Cs-Ho-Na", "dft_bulk_modulus": NaN, "hhi_score": 2966.1898787613504, "ml_bulk_modulus": 11.50045394897461, "space_group": "R3", "hash": "11007140166647643716431446853745941949233334798769249952231434432006278267310539942237506834450386732085910450446827531247148422244529028346561197677406765", "id": "MD_1100714016664764371643144"}

{"dft_mag_density": 1.1236577132080038e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2593927557801106610078883453067551714215736247419551707973337791197536366900428518173534207091018856302127169077376603177471135802814707498629581141839197", "id": "MD_2593927557801106610078883"}

PO_1001939719135838425761404

1001939719135838425761404648673734760710973051508576253052589809164554150233248196937964453524700694308797424985419184863111197582927644900350833397416938

2025-05-27T14:36:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.011109

CO_2835337538435308950981761

2835337538435308950981761648086820272725043562751536808260726718130968555501881525863155334925460882807602814749280241696329928084724241135694689468387063

190012894196078277653997736334801464747912153517873465369865992885073733740422215006269878126178183607713723669098447385154304245903738487100153172359747

[ [ 6.823766579020843, 0, -0.15659019143040875 ], [ -4.419458238230903e-16, 7.21752303, 4.419458238230903e-16 ], [ 0, 0, 9.79090322 ] ]

[ [ -2.2097291191154515e-16, 3.608761515, 4.89545161 ], [ 3.4118832895104214, 0, -0.07829509571520438 ], [ 3.482225336675934, 3.3007137346171636, 2.1975272531771846 ], [ 0.07034204716551265, 0.3080477803828362, 7.17127395889239 ], [ 3.3415412423449085, 3.916809295382836, 7.436785775392408 ], [ 6.75342453185533, 6.909475249617164, 2.463039069677203 ], [ -2.2097291191154515e-16, 3.608761515, 2.2097291191154515e-16 ], [ 3.4118832895104214, 0, 4.817156514284796 ], [ 5.353950663419119, 1.1428275766610907, 4.437928720644911 ], [ 1.9420673739086975, 2.465933938338909, 9.411675426360116 ], [ 1.4698159156017232, 6.07469545333891, 5.1963843079246805 ], [ 4.881699205112145, 4.75158909166109, 0.22263760220947607 ], [ 5.776596477629238, 1.7778635778877798, 0.7719532298951828 ], [ 2.364713188118817, 1.83089793711222, 5.7456999356103875 ], [ 1.0471701013916037, 5.4396594521122195, 8.86235979867441 ], [ 4.459053390902026, 5.38662509288778, 3.888613092959205 ], [ 2.602849062431152, 0.642448325203269, 2.7661014350116147 ], [ 6.014732351941574, 2.9663131897967308, 7.583257949296411 ], [ 4.22091751658969, 6.57507470479673, 6.8682115935579775 ], [ 0.8090342270792689, 4.251209840203269, 2.0510550792731816 ] ]

[ true, true, true ]

Bi2Cs2F12Rb4

BiCsF6Rb2

A6B2CD

[ "Bi", "Cs", "F", "Rb" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 55, 55, 37, 37, 37, 37, 83, 83, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004957075" ]

null

data/MD/5492/MD_1176978310873423320455492.json

data/MD/6514/MD_1993247943889153869796514.json

null

{"alex_mp_file_key": "7229", "alex_mp_id": "alex<agm004957075>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-F-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5181.6413982399445, "ml_bulk_modulus": 20.169301986694336, "space_group": "P2_1/c", "hash": "199324794388915386979651415078433417025823113882366233270993925501726296748310284557558762005263728167822907850951621931023185250058074828346913867387779", "id": "MD_1993247943889153869796514"}

{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}

PO_1002099640235986517771208

10020996402359865177712087894346855783286785352785003092620070046719448315093175497317805178924181529479749353123303875735026036195988528865990365289872643

2025-07-10T08:51:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.028286

CO_2530949280362735573119593

2530949280362735573119593683071337778372581849505771986095836267262795102833232552593202720917815474447400417558930805664840220441193239020884402756085760

10648587164347481209447982030306216788287369009153012979146064032556418142921099048239781141948279725683852806851723514046389528577441288889546419623112932

[ [ 4.85595158, 0, 2.973412779630766e-16 ], [ -3.394145966609083e-16, 5.54306101803756, -2.374995188456457 ], [ 0, 0, 7.65604237 ] ]

[ [ 2.4279757899999996, 5.347264360587182, 4.824072437248699 ], [ -2.3241940938395115e-16, 3.7956970049776086, 1.2028303546783854 ], [ -1.312032240072894e-16, 2.142711255173952, 5.000927700611838 ], [ 2.42797579, 1.3961004026387411, 3.258393773536106 ] ]

[ true, true, true ]

BiCsPbRb

ABCD

[ "Bi", "Cs", "Pb", "Rb" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 55, 37, 83, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005217342" ]

null

data/MD/9588/MD_1087037461278767678159588.json

null

{"alex_mp_file_key": "37051", "alex_mp_id": "alex<agm005217342>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0016262572593082, "hhi_score": 4628.579321237376, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.826809883117676, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1087037461278767678159588347885409000358677427052765834034009945903838351692415514337793221199279363585157772086035553233532370461581696825953413289686173", "id": "MD_1087037461278767678159588"}

PO_1002071501504961285195325

10020715015049612851953256811937797661724370387721969678801830030660960001997510219757234866460876025541406692499439952274335050886299685211896853235673819

2025-07-10T08:51:21

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.083854

CO_6734764506300603663131132

6734764506300603663131132089329908209679858275628599738791505909930882621288961982320073179211633699270498499298368011526814483812488175447609401574856471

7388649354987254139928904280334541400367254030926707740376392433292286865093462732831116165188868915712836060575136635156750026379553097242398773349128181

[ [ 3.57777828, 0, 2.1907573593304615e-16 ], [ -2.7920680614131695e-16, 4.559793180135066, 2.632597820000001 ], [ 2.7920680614131695e-16, -4.559793180135066, 2.632597819999999 ] ]

[ [ 2.9882789512504164, -1.5199310600450218, 2.6325978199999995 ], [ 1.1913301501190598, 1.519931060045022, 2.6325978200000004 ], [ 2.97594742285274, -2.0561041740748074e-49, 1.822242242913712e-16 ] ]

[ true, true, true ]

EuLiMg

ABC

[ "Eu", "Li", "Mg" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 3, 63, 12 ]

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001270021" ]

null

data/MD/7534/MD_1029890688478518490447534.json

null

{"alex_mp_file_key": "44293", "alex_mp_id": "alex<agm001270021>", "alex_mp_split": "val", "chemical_system": "Eu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0888353768486034, "hhi_score": 2796.752906500737, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 37.49226379394531, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "10298906884785184904475344045457002685903206809278042134473837441058328726360356674675750144522066325600388230897712685390167038622673051952502029847675986", "id": "MD_1029890688478518490447534"}

PO_1002026789021265804417184

10020267890212658044171844053682510843121826293909945035600779562842057417980356533272389912891243279070171072302426199241326326816030162364421905359720751

2025-05-27T14:08:14

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.040223

CO_8251805926228348374421108

8251805926228348374421108082151432348078843266748145729984962503609084513311961190951535767883969749275872546226339148215792449356775880454487786791234247

70428766933477444234467845632538267443894500245985641363406629286097354150442158804615596989446707042816986353557578799952929175879235356322339900781171

[ [ 3.69731468, 0, 2.26395229415126e-16 ], [ -4.747559905420003e-16, 7.753353715904763, 4.476400855000001 ], [ 4.747559905420003e-16, -7.753353715904763, 4.476400854999998 ] ]

[ [ 1.8486573400000004, -5.5217482491671825, 3.1879828380540163 ], [ 1.8486573399999995, 5.521748249167183, 3.1879828380540194 ], [ 1.84865734, 1.5600242237117155e-16, 2.5768360338919636 ], [ 3.1868969426449096e-33, -4.3052059486800467e-16, 5.5426113183119705 ], [ 2.939178161039045e-16, -4.800042204961324, 6.1814960508440135 ], [ 1.808381744380959e-16, -2.953311510943439, 1.7050951958440146 ], [ 0, 0, 0 ], [ 1.84865734, -2.584451238634921, 4.476400855 ], [ 1.84865734, 2.584451238634921, 4.476400855 ] ]

[ true, true, true ]

Er3Ho3In2Tl

A3B3C2D

[ "Er", "Ho", "In", "Tl" ]

[ 0.3333333333333333, 0.3333333333333333, 0.2222222222222222, 0.1111111111111111 ]

[ 67, 67, 67, 68, 68, 68, 81, 49, 49 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004505021" ]

null

data/MD/3963/MD_1019230611438764532223963.json

data/MD/7999/MD_1689714369180141696997999.json

null

{"alex_mp_file_key": "57850", "alex_mp_id": "alex<agm004505021>", "alex_mp_split": "val", "chemical_system": "Er-Ho-In-Tl", "dft_bulk_modulus": NaN, "hhi_score": 3409.1762609433563, "ml_bulk_modulus": 56.457218170166016, "space_group": "P-62m", "hash": "168971436918014169699799906388094624159098456446349448978703896403982803704340983142432808292237603821454165193143248870872187890734188194154463477268236", "id": "MD_1689714369180141696997999"}

{"dft_mag_density": 0.0062914731655182, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "10192306114387645322239638779456972225829609251234620949612828062344467382846746238767068887385035984852859167311957223882810130822177792905483843830608299", "id": "MD_1019230611438764532223963"}

PO_1002078586297256521206479

10020785862972565212064791429135493746898274008261536001183439605068446266779977337662209759452390036931303331376260492151697244257369026877383642152132748

2025-05-27T14:13:49

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.041331

CO_5984336289073910085628142

5984336289073910085628142329219842928688478916680975435301021406608446766146990615967318714300582399762850477333503173373328532099746504251346285142297334

1461978380308769239554557740131749433754185216221292640793732022367640800777371852309083103400166115075464406676721718261981191399196071138363604466816077

[ [ -2.3038131701201094, -4.406999693513074, -1.3476584563264502 ], [ -4.9728464104015115, 0, -1.3476584563264502 ], [ 0, 0, -9.84870633 ] ]

[ [ 0, 0, 0 ], [ -5.518187411020856, -3.342007408758478, -9.184061774584 ], [ -1.7584721695007661, -1.0649922847545965, -3.359961468068901 ], [ -3.6383297902608103, -2.203499846756537, -6.272011621326451 ], [ -2.8733863783767863, -1.7402233468153254, -9.094645167520097 ], [ -6.316222742146027, -3.8253255330658855, -6.239319471286308 ], [ -0.9604368383755943, -0.5816741604471889, -6.304703771366594 ], [ -4.4032732021448355, -2.6667763466977488, -3.4493780751328043 ] ]

[ true, true, true ]

Au4BaCa2Tb

A4B2CD

[ "Au", "Ba", "Ca", "Tb" ]

[ 0.5, 0.125, 0.25, 0.125 ]

[ 56, 20, 20, 65, 79, 79, 79, 79 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004804487" ]

null

data/MD/9008/MD_3920698512647997113249008.json

data/MD/0216/MD_9599133679779556880100216.json

null

{"alex_mp_file_key": "66945", "alex_mp_id": "alex<agm004804487>", "alex_mp_split": "val", "chemical_system": "Au-Ba-Ca-Tb", "dft_bulk_modulus": NaN, "hhi_score": 1474.4124132445022, "ml_bulk_modulus": 44.24528503417969, "space_group": "R-3m", "hash": "9599133679779556880100216136290578015157225723747043408682192142283896003983608156411756224598906823896225546278942278813122048648771198327838427207486588", "id": "MD_9599133679779556880100216"}

{"dft_mag_density": 0.0001759595494263, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "3920698512647997113249008267142800399796415239218962626924513904635401713692192395373334613152266526659618159117016760453226427949025158074710814838502497", "id": "MD_3920698512647997113249008"}

PO_1002096140368745330288855

10020961403687453302888553757591827662420059553873605789063731813081001153780615039312162822443095247536141731328368500204599166386511917953544461711758321

2025-05-27T14:30:30

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.065525

CO_5980647182806875618398683

5980647182806875618398683914265793089174471984711417408766392134139152430030582616392393879054704938006802682130450649372266395600172400966342181803645135

2832385052900059768818238187029910212415300458385038499100870593066036528595470091881526893563742003067816455721273671269029981598608386758261433596295591

[ [ 0.8692144247794277, -4.266542345655829, 1.945435540154651 ], [ 4.3541838848995535, 0, -1.945435540154651 ], [ -0.8692144247794277, 4.266542345655829, 3.899948759845349 ] ]

[ [ 1.3058495774197452, -1.0666355864139572, 2.92269215 ], [ 2.6116991548394908, -2.1332711728279143, 3.107851658608294e-17 ], [ 3.0483343074798084, 1.0666355864139574, 0.9772566098453488 ], [ 0, 0, 0 ], [ 2.1970204615099176, 0.024397881080245223, -0.9281146216489329 ], [ 3.8996481534497, 2.10887329174767, 2.8826278413396307 ], [ 3.491621707552316, -1.0560086960665145, 1.969402033123687 ], [ 0.8625621773472371, 1.056008696066515, 1.9305467267216618 ] ]

[ true, true, true ]

CeN4TmZr2

A4B2CD

[ "Ce", "N", "Tm", "Zr" ]

[ 0.125, 0.5, 0.125, 0.25 ]

[ 58, 69, 40, 40, 7, 7, 7, 7 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004847616" ]

null

data/MD/6805/MD_1170185981189451855776805.json

data/MD/2318/MD_2771612990344151054452318.json

null

{"alex_mp_file_key": "39320", "alex_mp_id": "alex<agm004847616>", "alex_mp_split": "val", "chemical_system": "Ce-N-Tm-Zr", "dft_bulk_modulus": NaN, "hhi_score": 2667.337243644816, "ml_bulk_modulus": 180.16802978515625, "space_group": "I-4m2", "hash": "277161299034415105445231878549205329684934289319281612650872278057791786411763138312596734001363113492522742518026924757768801303282166935528576098768639", "id": "MD_2771612990344151054452318"}

{"dft_mag_density": 0.0001378864627087, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11701859811894518557768056430287628280216357490909817253188444698919086641231877214578289935739497375347551245541854092817468258202405497772616864781421234", "id": "MD_1170185981189451855776805"}

PO_1002050238808943791979135

10020502388089437919791353550364911946956732954506235282173777816102216822595724778153316386208114344233245559175332813658310680572717877038360518152253581

2025-05-27T14:36:19

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.099113

CO_1049948007577932142405818

10499480075779321424058184979163511888350892354241983099787469906426237736565314029135213340933129162561880139697452533796755649774815194117688892389009710

8974582539972882036598816050982881383275197287644436107589523694182920405581147700009186915273675658982280573580234126902634054694143308155531827513282313

[ [ -6.438757303801663, 0, 2.4734549661992307 ], [ -0.9721230580106301, 6.428485177376211, -2.5305754604370594 ], [ 0.9721230580106301, -6.428485177376211, -7.08665544956294 ] ]

[ [ -1.1859570040366458, 0.7324788294505216, -3.0872159258744256 ], [ -5.252800299765016, -0.7324788294505215, -4.0565600179263415 ], [ -1.6074956220637158, -3.5490555179206895, -4.1845410928728 ], [ -4.831261681737947, 3.549055517920689, -2.9592348509279667 ], [ -1.6096893259504153, 0, -8.998867168450193 ], [ -5.801191035861877, 6.428485177376211, -0.6754842357876365 ], [ -1.1236277969451007, -3.2142425886881063, -7.733579438231661 ], [ -4.343006448845933, -3.214242588688106, -6.496851955132047 ], [ -1.447540434033896, 4.2840929487566575, -3.7681548419620783 ], [ -4.101875309574302, 0.5475541320197873, -1.0605375340119747 ], [ -2.336881994227359, -0.5475541320197869, -6.083238409788792 ], [ -4.991216869767767, -4.284092948756657, -3.3756211018386884 ] ]

[ true, true, true ]

Bi4In2Li2Sr4

Bi2InLiSr2

A2B2CD

[ "Bi", "In", "Li", "Sr" ]

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ 38, 38, 38, 38, 3, 3, 49, 49, 83, 83, 83, 83 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004756129" ]

null

data/MD/2011/MD_2752011887487410781482011.json

data/MD/0495/MD_2350854368071482056460495.json

null

{"alex_mp_file_key": "24518", "alex_mp_id": "alex<agm004756129>", "alex_mp_split": "val", "chemical_system": "Bi-In-Li-Sr", "dft_bulk_modulus": NaN, "hhi_score": 4604.836523675876, "ml_bulk_modulus": 30.672510147094727, "space_group": "Ibam", "hash": "2350854368071482056460495248883974780237088686538446924654464448748504044841082800435232057437256808243108028466379287197837536258418545449023044145462952", "id": "MD_2350854368071482056460495"}

{"dft_mag_density": -7.787551786319087e-09, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "275201188748741078148201112830274414047228413337171044551814126291104201341580576968449420842484339870461565437729365312152034973418132859802952829589774", "id": "MD_2752011887487410781482011"}

PO_1002202470678803868042194

10022024706788038680421944630345484992599173884532704107637727358779995527552082207815590361263652314376257513150327991351576162232155261586848000996383224

2025-05-27T14:08:12

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.041337

CO_3833712923506370082390796

3833712923506370082390796824700279380873723671522314611875217384680071885595362479442135667248034127168662241685879934664190935338809560877325641516263952

11506486689821651816897125697753055047141327726583184043991477833733418872752237341670583560348204005084908928747333630772063044602612399817795704434602887

[ [ 0.46243343291120176, -4.359222020806131, 1.423783961662458 ], [ 4.383681250565001, 0, -1.423783961662458 ], [ -0.46243343291120176, 4.359222020806131, 6.036555058337543 ] ]

[ [ 0, 0, 0 ], [ 3.1721525796959504, 1.089805505201533, 2.3063855483375417 ], [ 1.2115286708690505, -1.089805505201533, 3.7301695099999996 ], [ 2.894745065185718, -1.655239278083672, 1.4522769512879703 ], [ 1.4889361853792824, 1.6552392780836716, 4.584278107049571 ] ]

[ true, true, true ]

BaHg2LiMg

A2BCD

[ "Ba", "Hg", "Li", "Mg" ]

[ 0.2, 0.4, 0.2, 0.2 ]

[ 56, 3, 12, 80, 80 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005010713" ]

null

data/MD/3841/MD_8826751698922299739793841.json

data/MD/4692/MD_1090174420258729548404692.json

null

{"alex_mp_file_key": "62068", "alex_mp_id": "alex<agm005010713>", "alex_mp_split": "val", "chemical_system": "Ba-Hg-Li-Mg", "dft_bulk_modulus": NaN, "hhi_score": 2809.664538844025, "ml_bulk_modulus": 32.85558319091797, "space_group": "I-4m2", "hash": "10901744202587295484046923688957873190630250825331403430842464943096364833133795169401269768068645467143749326584608962307610238302737447765357050517621312", "id": "MD_1090174420258729548404692"}

{"dft_mag_density": 0.0005627410789106, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8826751698922299739793841201686058595266750962494856698176339293540695293413546410098652550338124775882923870088221471450881037309752667588051302195190924", "id": "MD_8826751698922299739793841"}

PO_1002298212738857563226149

10022982127388575632261499313409957640566084721397327684349907196822662901173705685261910601151862607765368792697457728587485745735873121606537862810077299

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.032549

CO_6194185732808322466234247

6194185732808322466234247284304764462441390037738634030288644584449979888142207134263693047977470555412396354355492491079586867524729348776474818026350903

13267714598680819301451915095182345949276345366203269314066474731383390934217724937537429109124706376400884398836763069255301655999691238927107885345115909

[ [ 1.4122354605944374, 3.9944050832737354, 2.4460635700000006 ], [ 1.4122354605944374, 3.9944050832737354, -2.4460635699999997 ], [ -2.8244709211888743, 3.9944050832737354, 0 ] ]

[ [ -2.220446049250313e-16, 2.995803812455301, 7.651798239471929e-16 ], [ 4.440892098500626e-16, 8.987411437365905, 1.159746029211206e-15 ], [ 0, 0, 0 ], [ 2.220446049250313e-16, 5.991607624910603, 1.4313136387222868e-15 ] ]

[ true, true, true ]

DyIrTmZn

ABCD

[ "Dy", "Ir", "Tm", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 66, 69, 30, 77 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001367987" ]

null

data/MD/2545/MD_1269401229571719534762545.json

data/MD/3718/MD_8610553281060908398663718.json

null

{"alex_mp_file_key": "62457", "alex_mp_id": "alex<agm001367987>", "alex_mp_split": "val", "chemical_system": "Dy-Ir-Tm-Zn", "dft_bulk_modulus": NaN, "hhi_score": 4924.620270990635, "ml_bulk_modulus": 101.24625396728516, "space_group": "F-43m", "hash": "861055328106090839866371877054678944454713427347841718478261844011918649968924902752456967073258068765299014592316390820247979561294079403092764489765232", "id": "MD_8610553281060908398663718"}

{"dft_mag_density": 0.0001124398241075, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12694012295717195347625450961289544276846029592893134536569399436126816249821350729288626371829089308750833689408217651447568134091565510409680987643796766", "id": "MD_1269401229571719534762545"}

PO_1002235478031721621866275

10022354780317216218662757953719041900657993853924562021674769406851381403044907396537004071977830105028792533477780946261147034820117777740193623443839558

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.075816

CO_7100649868402505643561668

7100649868402505643561668888450025712544327091935496682548444759853891110076215148558164750281253645314900147349168778421859746291597781396430180062064063

8856470866633277623583365004529546089647304304134642985895086409884478523691929728301947565270277124411509192621580748639109816008686476220838642498147360

[ [ 3.15226062, 0, 1.9302029391806255e-16 ], [ -1.5761303089673746, 8.730390949814577, 5.432240865580235e-16 ], [ 0, 0, 13.03843277 ] ]

[ [ 1.5761303107835205, 6.624319978054989, 11.171944480978416 ], [ 1.6015505444180385e-8, 2.149168459379438, 9.201702993573885 ], [ 2.4910481478749497e-10, 2.1060709717595874, 4.652728095978416 ], [ 1.5761302950171197, 6.581222490435139, 2.682486608573886 ], [ 1.5761303100922393, 0.779842520807825, 11.536269324042209 ], [ 9.403859182214764e-10, 7.950548429006752, 5.01705293904221 ], [ 1.5761303104638988, 3.922063703918989, 6.9473144192754335 ], [ 5.687260694693922e-10, 4.808327245895588, 0.4280980342754339 ], [ -1.4870937447020547e-8, 7.527649077132919, 0.46355670411508754 ], [ 1.5761303261981594, 3.6934274240102227, 11.312651727055409 ], [ -1.4805139151362042e-8, 8.08394539786745, 9.086437380592338 ], [ 6.063893887891159e-10, 5.126754461772374, 9.117605102207385 ], [ 1.576130310787968, 6.661925264032221, 7.097959167656737 ], [ 1.5761303259035624, 1.2027418726816577, 6.982773089115088 ], [ -1.516553419779051e-8, 5.036963525804355, 4.7934353420554086 ], [ 1.5761303258377641, 0.6464455519471287, 2.567220995592339 ], [ 1.576130310426236, 3.603636488042203, 2.5983887172073854 ], [ 2.4465686139175923e-10, 2.0684656857823565, 0.5787427826567367 ] ]

[ true, true, true ]

Ag10Cd4Ga2In2

Ag5Cd2GaIn

A5B2CD

[ "Ag", "Cd", "Ga", "In" ]

[ 0.5555555555555556, 0.2222222222222222, 0.1111111111111111, 0.1111111111111111 ]

[ 48, 48, 48, 48, 49, 49, 31, 31, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005154810" ]

null

data/MD/2080/MD_1300821020914423802032080.json

data/MD/5612/MD_5517922249643467711335612.json

null

{"alex_mp_file_key": "34389", "alex_mp_id": "alex<agm005154810>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-Ga-In", "dft_bulk_modulus": NaN, "hhi_score": 1485.6643378756703, "ml_bulk_modulus": 41.22183609008789, "space_group": "Cmc2_1", "hash": "5517922249643467711335612751483383727580912843438768955747119514175739244255164867751459315075163951604606387659390177248893970648025916702689321563793958", "id": "MD_5517922249643467711335612"}

{"dft_mag_density": 0.0001127188436273, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "13008210209144238020320806840699384413147444663592410084605788225398818872650643723045525058017402304738851229148264061567618331068817819977678490590217669", "id": "MD_1300821020914423802032080"}

PO_1002290139948643393059370

10022901399486433930593703973524651271112804793779678576212614892595777278730931331985343761471253534850360937527165324822814254237611138516619573468648299

2025-05-27T14:30:29

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.058591

CO_5693302574969908443338279

5693302574969908443338279890111773083275308636791201888039622500285058711669213954048096525387153343052997538779223673175215920252058102385644097057054180

1561625710196217747012097322529818883461776330986645608655615911958060908956302152624558226482692017485079586825709713515382984480275099168116285223387449

[ [ 4.34126162, 0, 2.6582560735971265e-16 ], [ -5.350856720347015e-16, 8.738612184464108, -2.980140441173896 ], [ 0, 0, 11.81352562 ] ]

[ [ 3.255946215, 2.0559834482728094, 2.644883558739139 ], [ 1.0853154049999996, 6.682628736191298, 6.1885016200869645 ], [ 3.2559462149999994, 5.576926543779257, -0.006791941014848514 ], [ 1.0853154049999998, 3.161685640684851, 8.840177119840954 ], [ 3.255946215, 1.0358768360688122, 6.180432610072161 ], [ 1.0853154049999996, 7.702735348395295, 2.6529525687539426 ], [ 1.0853154049999996, 7.877432090475304, -0.04594166415483693 ], [ 3.255946215, 0.8611800939888038, 8.87932684298094 ], [ 3.2559462149999994, 5.875572722331045, 3.151265895381092 ], [ 1.0853154049999998, 2.8630394621330635, 5.6821192834450125 ], [ 1.0853154049999998, 3.3470762594255974, 0.14562944630425922 ], [ 3.2559462149999994, 5.391535925038511, 8.687755732521845 ] ]

[ true, true, true ]

Ge2K2Sm2Te6

GeKSmTe3

A3BCD

[ "Ge", "K", "Sm", "Te" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ 19, 19, 62, 62, 32, 32, 52, 52, 52, 52, 52, 52 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005031496" ]

null

data/MD/0448/MD_9774250047893772607960448.json

data/MD/6258/MD_4927136258214283773646258.json

null

{"alex_mp_file_key": "17596", "alex_mp_id": "alex<agm005031496>", "alex_mp_split": "val", "chemical_system": "Ge-K-Sm-Te", "dft_bulk_modulus": NaN, "hhi_score": 4281.853061172591, "ml_bulk_modulus": 23.14051818847656, "space_group": "P2_1/m", "hash": "4927136258214283773646258622793671502930431662048564184096949450343551981813022708753790839753902392962523107018811655479936707553052719796288582157595560", "id": "MD_4927136258214283773646258"}

{"dft_mag_density": -1.2111387114311914e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9774250047893772607960448556409609223105991081001550499011570562698869307556219562277463708674971949896455065063301441141902324186086979603124176044344525", "id": "MD_9774250047893772607960448"}

PO_1002293793504815841971817

10022937935048158419718176046054198097539432457901061585714654227706897466657383406040693285004071711896014644141904331245327957756821294833730832863211595

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.021665

CO_2340693982879762186819558

234069398287976218681955844634895397732720557153142612836303930839004069478002220911429682666760087867238175671902308341402803388412365970586786831177960

8563939253396368742562665921872303620626820949855647818521232988126044967124287600657659031993143500259083853878991844796734312336050143472695320027946134

[ [ 7.27867565, 0, 4.456903418402141e-16 ], [ -5.154640430751776e-16, 8.418166665426533, -4.233884600443469 ], [ 0, 0, 9.4266894 ] ]

[ [ 5.470718781701659, 0.6914469961181385, 8.303765708797975 ], [ 1.8079568682983411, 7.726719669308395, -3.1109609092414434 ], [ 1.8313809567016581, 3.517636336595128, 3.7193260909802914 ], [ 5.447294693298342, 4.900530328831405, 1.473478708576241 ], [ 2.3059940627752886, 7.5763446112572135, 1.8532880841533041 ], [ 4.972681587224711, 0.8418220541693192, 3.3395167154032275 ], [ 5.945331887775289, 5.050905386882586, 5.935919115181494 ], [ 1.3333437622247108, 3.3672612785439475, -0.7431143156249613 ], [ 3.3346301167567542, 6.446131067285379, 3.6985336213288447 ], [ 3.9440455332432456, 1.9720355981411535, 1.4942711782276878 ], [ 6.973967941756754, 6.18111893085442, 4.090673578005954 ], [ 0.3047077082432454, 2.237047734572113, 1.1021312215505787 ], [ 1.7938695738718187, 1.1200597197033302, 7.606172532271712 ], [ 5.484806076128181, 7.298106945723203, -2.41336773271518 ], [ 5.433207398871819, 3.089023613009936, 4.416919267506555 ], [ 1.8454682511281812, 5.329143052416597, 0.7758855320499777 ], [ 5.463550596348026, 3.8307593898806664, -1.50191767207002 ], [ 1.8151250536519743, 4.587407275545866, 6.6947224716265525 ], [ 1.8242127713480254, 0.3783239428326, 4.098320071848286 ], [ 5.454462878651974, 8.039842722593933, 1.0944847277082455 ] ]

[ true, true, true ]

Ag4Cl12K4

AgCl3K

A3BC

[ "Ag", "Cl", "K" ]

[ 0.2, 0.6, 0.2 ]

[ 19, 19, 19, 19, 47, 47, 47, 47, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003057988" ]

null

data/MD/5492/MD_1176978310873423320455492.json

data/MD/0387/MD_9730620522568771154070387.json

null

{"alex_mp_file_key": "9270", "alex_mp_id": "alex<agm003057988>", "alex_mp_split": "val", "chemical_system": "Ag-Cl-K", "dft_bulk_modulus": NaN, "hhi_score": 2337.158083177572, "ml_bulk_modulus": 14.342325210571287, "space_group": "Cmce", "hash": "9730620522568771154070387006314792452029779462705375147716834687897761314474138632136159420818184373870139101005195079068365449752819120592098351044032276", "id": "MD_9730620522568771154070387"}

{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}

PO_1002254807992130314479274

10022548079921303144792745016115847590715332694182389282348235784019110970012805462870711808176942600581678666829034819125785349804627273682429467525904610

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.05248

CO_1149155245981884841848182

11491552459818848418481827479424314346300084307438563297587915693957063226688118301271910667231867346728773333754017416296673444764243113830549586754538483

13159391344955850533194065556562706308014848483469508430003824224499769235852142748471037986495801741657148387975462268607293614287067521936964471430222762

[ [ 4.1690014, 0, 2.552777110075417e-16 ], [ -4.1660525939658703e-16, 6.803680207005707, -2.346037312065144 ], [ 0, 0, 7.3726341 ] ]

[ [ 2.0845007, 1.6383971562315331, 0.9741534681674487 ], [ 2.0845006999999995, 5.165283050774173, 4.0524433197674075 ], [ -1.1191316659196386e-16, 1.8276807103873896, 5.207737154064846 ], [ -3.0469209280462317e-16, 4.975999496618317, -0.1811403661299899 ], [ 2.0845007, 3.4018401035028534, -1.1730186560325717 ], [ 0, 0, 0 ], [ 2.0845007, 0, 3.68631705 ], [ -2.0830262969829351e-16, 3.4018401035028534, 2.5132983939674283 ] ]

[ true, true, true ]

Br2Ca4PS

A4B2CD

[ "Br", "Ca", "P", "S" ]

[ 0.25, 0.5, 0.125, 0.125 ]

[ 20, 20, 20, 20, 15, 16, 35, 35 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004813498" ]

null

data/MD/9664/MD_1150765668583241853469664.json

data/MD/9075/MD_5227692299306767720919075.json

null

{"alex_mp_file_key": "44330", "alex_mp_id": "alex<agm004813498>", "alex_mp_split": "val", "chemical_system": "Br-Ca-P-S", "dft_bulk_modulus": NaN, "hhi_score": 4001.407610247994, "ml_bulk_modulus": 30.019092559814453, "space_group": "P2/m", "hash": "5227692299306767720919075268168426531916401377659884058125208677967300502365561226379516337644418965804562381938950680318980152400288628621923030294354437", "id": "MD_5227692299306767720919075"}

{"dft_mag_density": 1.4809574850543483e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11507656685832418534696649349115391760914912658063404341919834247963145070851073344728014429836001578010700889149736992612825991561863523157760081292101090", "id": "MD_1150765668583241853469664"}

PO_1002270954789823525367708

10022709547898235253677083986304408070746319417401812667125012567329690974028541306856243601656375519683027474225941392121118949105779268722674867842886727

2025-07-10T08:51:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.072684

CO_1186430187639930131809573

11864301876399301318095736665648608078320170932062631694595605388102091617741428701312517731049701150178767599798894272990371544804649764459410806451827570

7667169340743040326716661340016112229541352476590140795972559616549640752360019381825637718395625637433636766843302734058299857004315399638055359771096616

[ [ 4.36681551, 0, 2.6739033183942586e-16 ], [ -7.030423975879453e-16, 11.481553670453078, -4.27792101480602 ], [ 0, 0, 12.34699757 ] ]

[ [ 3.2751116325000003, 1.1405788045937124, 7.575810087962656 ], [ 1.0917038774999994, 10.340974865859366, 0.49326646723132306 ], [ 3.2751116325000003, 1.5780830627597169, 11.576291082338678 ], [ 1.0917038774999994, 9.903470607693361, -3.507214527144697 ], [ 3.2751116325, 7.088941785735433, 9.078120162582705 ], [ 1.0917038774999999, 4.392611884717645, -1.0090436073887266 ], [ 3.2751116325, 6.692987777700821, 0.875381926098951 ], [ 1.0917038774999999, 4.788565892752256, 7.19369462909503 ], [ 3.2751116325, 4.162451741315449, 4.2168660508192675 ], [ 1.0917038774999996, 7.319101929137629, 3.8522105043747117 ], [ 3.2751116325, 9.502018657683653, 5.696636602699544 ], [ 1.0917038774999999, 1.9795350127694251, 2.3724399524944353 ], [ 3.2751116325, 6.544837501778254, 6.025040090261699 ], [ 1.0917038774999999, 4.936716168674824, 2.044036464932281 ], [ 3.2751116325, 4.00827376453143, 9.277816910895979 ], [ 1.0917038774999996, 7.473279905921648, -1.2087403557019998 ], [ 3.2751116325, 9.129134305808009, 2.58919899026656 ], [ 1.0917038774999999, 2.3524193646450695, 5.47987756492742 ], [ 3.2751116324999994, 11.416893693540407, -2.0046597281989675 ], [ 1.0917038775, 0.06465997691267038, 10.073736283392947 ] ]

[ true, true, true ]

Au2Se6Tl12

AuSe3Tl6

A6B3C

[ "Au", "Se", "Tl" ]

[ 0.1, 0.3, 0.6 ]

[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 79, 79, 34, 34, 34, 34, 34, 34 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003578100" ]

null

data/MD/0944/MD_9388557579791618641200944.json

null

{"alex_mp_file_key": "50764", "alex_mp_id": "alex<agm003578100>", "alex_mp_split": "val", "chemical_system": "Au-Se-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 4.499624740345294e-05, "hhi_score": 5191.100875154219, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.472564697265625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "9388557579791618641200944108727644166532426936690163111186722534576271000971030063694684256598424059787014261469772036399077512395656715970825723891251194", "id": "MD_9388557579791618641200944"}

PO_1002231517641720417907976

1002231517641720417907976210116325849395079293363001538776253306057652782609049808013206947932496083245611587212084497235281483105687350445466123040348403

2025-07-10T09:05:36

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.013734

CO_5698334139489473414175013

5698334139489473414175013595270829742574312640855643441467587665359560346125477742352306428232557493112498934403669885453953861994631565298031699608456666

11318449618605932140782728082316443390347364481613714282801159941083347611471225152899454846128854780444742673363894565591168214236013146689757410201851067

[ [ 3.39198813, 0, 2.0769937030751582e-16 ], [ -2.0769937030751582e-16, 3.39198813, 2.0769937030751582e-16 ], [ 0, 0, 17.00117074 ] ]

[ [ 0, 0, 3.3095041701235495 ], [ 0, 0, 6.768999979018797 ], [ 0, 0, 10.232170760981202 ], [ 0, 0, 13.69166656987645 ], [ 0, 0, 0 ], [ 1.695994065, 1.695994065, 1.5370540851048529 ], [ 1.695994065, 1.695994065, 5.023439455677607 ], [ 1.695994065, 1.695994065, 8.50058537 ], [ 1.695994065, 1.695994065, 11.977731284322394 ], [ 1.695994065, 1.695994065, 15.464116654895147 ] ]

[ true, true, true ]

Dy4Rh5Sc

A5B4C

[ "Dy", "Rh", "Sc" ]

[ 0.4, 0.5, 0.1 ]

[ 66, 66, 66, 66, 21, 45, 45, 45, 45, 45 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003647449" ]

null

data/MD/1435/MD_1198234667200173297881435.json

null

{"alex_mp_file_key": "51361", "alex_mp_id": "alex<agm003647449>", "alex_mp_split": "val", "chemical_system": "Dy-Rh-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 4.375681465077938e-05, "hhi_score": 5236.5510276217, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.4436264038086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11982346672001732978814350294491857896122318912773006029072776243609249895675847426061805076006552235197429802304164756086541694818176630658654652301958707", "id": "MD_1198234667200173297881435"}

PO_1002271404809404241736773

10022714048094042417367730798502118510371847751014609952073069301256437305463529680675910721542254120610619837175305225291678555643376512412778582960910657

2025-07-10T09:05:37

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.014679

CO_1148736405764756889588779

11487364057647568895887798828345573043398785038059126375711551469201377734693724275746088952523518483624903658304240145092559393734342020007144028505740403

13227212307031614549297690599928130383460819432409277844259709781127254380245210021723483320202987323538721910719834054059291064702503035435815386638933284

[ [ 3.10431411, 0, 1.9008441691797322e-16 ], [ -2.457109281920397e-16, 4.01276398, 2.457109281920397e-16 ], [ 0, 0, 4.01276398 ] ]

[ [ -1.2285546409601985e-16, 2.00638199, 1.2285546409601985e-16 ], [ 0, 0, 2.00638199 ], [ 1.5521570549999997, 2.00638199, 2.00638199 ], [ 1.552157055, 0, 9.504220845898661e-17 ] ]

[ true, true, true ]

GaMn2V

A2BC

[ "Ga", "Mn", "V" ]

[ 0.25, 0.5, 0.25 ]

[ 25, 25, 23, 31 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001230203" ]

null

data/MD/3918/MD_2127512899160386759673918.json

null

{"alex_mp_file_key": "47654", "alex_mp_id": "alex<agm001230203>", "alex_mp_split": "val", "chemical_system": "Ga-Mn-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0418583980282316, "hhi_score": 2183.7879481439686, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 203.4628143310547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "212751289916038675967391863196258793040170570464545226418055970085851518260845244299904104746768253818255232635772021054495140596797527685602523253661845", "id": "MD_2127512899160386759673918"}

PO_1002273792453213026136792

1002273792453213026136792562272759187543074448991851974494548805392755396012205408450015307072685318334688254750832652520168461822778522798186664202341036

2025-07-10T09:08:17

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.020406

CO_1240529772453466849587470

12405297724534668495874704222348795621282177471436649304415191502189791800359114233437588868690662269968442556535875681627039422842921689601185854286331707

3644822880464250593634737349560174886227090947959997890834987170540574472144939953596898196522352091808986654978969547224077294262519649007491792728423352

[ [ 6.195325408586741, 0, -0.07834362726907787 ], [ -3.9521470602518254e-16, 6.45434596, 3.9521470602518254e-16 ], [ 0, 0, 8.7690744 ] ]

[ [ -1.9760735301259127e-16, 3.22717298, 4.3845372 ], [ 3.0976627042933704, 0, -0.039171813634538935 ], [ -1.9760735301259127e-16, 3.22717298, 1.9760735301259127e-16 ], [ 3.0976627042933704, 0, 4.345365386365461 ], [ 3.0811901394242414, 3.0743902204770523, 1.95757259909041 ], [ 6.178852843717612, 0.152782759522948, 6.302937985455871 ], [ 3.1141352691624995, 3.379955739522948, 6.733158173640511 ], [ 0.016472564869128643, 6.3015632004770525, 2.387792787275051 ], [ 4.926021253316351, 0.8571772249764117, 4.1441847754275205 ], [ 1.8283585490229806, 2.369995755023589, 8.567893789062058 ], [ 1.2693041552703892, 5.597168735023589, 4.546545997303402 ], [ 4.366966859563759, 4.084350204976412, 0.12283698366886273 ], [ 5.459911164558075, 1.6245834046466479, 0.9688838566671858 ], [ 2.362248460264704, 1.6025895753533521, 5.3925928703017245 ], [ 0.7354142440286662, 4.829762555353352, 7.721846916063736 ], [ 3.8330769483220366, 4.851756384646649, 3.2981379024291977 ], [ 2.432062900808273, 0.8871881910170024, 2.6133807690031805 ], [ 5.5297256051016435, 2.339984788982998, 6.958746155368641 ], [ 3.7632625077784674, 5.567157768982997, 6.077350003727741 ], [ 0.6655998034850973, 4.114361171017003, 1.7319846173622806 ] ]

[ true, true, true ]

Ag4F12Rb2Sc2

Ag2F6RbSc

A6B2CD

[ "Ag", "F", "Rb", "Sc" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 37, 37, 21, 21, 47, 47, 47, 47, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004956779" ]

null

data/MD/4404/MD_5300871312026349167604404.json

null

{"alex_mp_file_key": "1556", "alex_mp_id": "alex<agm004956779>", "alex_mp_split": "val", "chemical_system": "Ag-F-Rb-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -1.477326234050948e-05, "hhi_score": 2582.035469352947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.35334396362305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "5300871312026349167604404404795686152216859034874485857664525216927445082475909443399608058409720314828409897355303418160133740918791918690075886625295917", "id": "MD_5300871312026349167604404"}

PO_1002229339903902647707164

10022293399039026477071643016169518930868257549942043717517169975532304533762275710207927827778198864148488316490159568049484048762976368231171388928978730

2025-07-10T09:10:12

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.046354

CO_1043868543371918654893664

10438685433719186548936646193219149478593208325220182973189707270497970257182300751553935727618129952888591447137294480927904181729922478890918439453861495

4433036568568418943444236320396558720692837961994875673593165246105778042614954126768854759180402564377266688166276260744892584852213974553801155142445827

[ [ 4.40265067870326, 0, -0.7141148115912208 ], [ -2.755528654424814e-16, 4.5001198, 2.755528654424814e-16 ], [ 0, 0, 13.92863768 ] ]

[ [ 1.5005092470168127, 1.12502995, 9.25091867796001 ], [ 2.902141431686448, 3.37508985, 3.963604190448768 ], [ 0.20970846597621068, 3.37508985, 1.2928917090531826 ], [ 1.9575337971727444, 3.37508985, 12.068560059197305 ], [ 4.19294221272705, 1.12502995, 11.921631159355597 ], [ 2.4451168815305153, 1.12502995, 1.1459628092114733 ], [ 3.3024005814225466, 1.12502995, 6.4312763168815765 ], [ 1.1002500972807137, 3.37508985, 6.783246551527204 ], [ 3.7748155215825285, 3.37508985, 9.343802455165926 ], [ 0.6278351571207318, 1.12502995, 3.870720413242854 ] ]

[ true, true, true ]

Ce2Sb4Sn4

CeSb2Sn2

A2B2C

[ "Ce", "Sb", "Sn" ]

[ 0.2, 0.4, 0.4 ]

[ 58, 58, 50, 50, 50, 50, 51, 51, 51, 51 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003395059" ]

null

data/MD/1651/MD_1277956759191119076791651.json

null

{"alex_mp_file_key": "20126", "alex_mp_id": "alex<agm003395059>", "alex_mp_split": "val", "chemical_system": "Ce-Sb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0048997035154774, "hhi_score": 2644.2053534624897, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.19184875488281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12779567591911190767916518125755470693410876215588880274539332379211417244071984265236932981505796807376250366410567438466665328404657753799827345111275972", "id": "MD_1277956759191119076791651"}

PO_1002140473142412674784039

10021404731424126747840390675616154979539640087018864892849623917301856929923567184143472811620603967632124537818676899708063140410402738161623998251343785

2025-07-10T08:51:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.067293

CO_8783569594214197500323846

8783569594214197500323846610162049472451069534132440762086275604843052885779304139341799839442354863720527285363280589955256141707952124759728241305994188

2391466026423660058257811815451330337942560548799788130889681477441418256786164171871986201927642155925470950699753212071570946107731501757579901095735287

[ [ 3.25531946, 0, 1.993308278445545e-16 ], [ -1.6276597337429646, 4.996863418828249, -1.4026823291065957 ], [ 0, 0, 6.22933861 ] ]

[ [ 1.5165823618350024e-8, 1.482884528542167, 1.5371356115867008 ], [ 1.6276597110912119, 3.513978890286082, 3.289520669306704 ], [ -1.0420295206904223e-9, 1.3911109857133808, 4.668252795770337 ], [ 1.627659727299065, 3.605752433114868, 0.15840348512306848 ], [ 1.62765973, 0, 9.966541392227725e-17 ], [ 1.62765973, 0, 3.114669305 ] ]

[ true, true, true ]

Al2Ru2Sc2

AlRuSc

ABC

[ "Al", "Ru", "Sc" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 21, 21, 13, 13, 44, 44 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002047130" ]

null

data/MD/0134/MD_5869589817643247631170134.json

null

{"alex_mp_file_key": "27121", "alex_mp_id": "alex<agm002047130>", "alex_mp_split": "val", "chemical_system": "Al-Ru-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003326022779491, "hhi_score": 5998.834957689389, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 135.0813751220703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5869589817643247631170134011140026751402368233531392217218239370512464123587660111067716589728058707709505707544631314839019841622864453851487735379995053", "id": "MD_5869589817643247631170134"}

PO_1002197224641161205382426

10021972246411612053824267524881408328253316156247494844841681368870789362153557350113771249981065874653730622681923921386145239992035413700916151650296202

2025-07-10T09:08:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.063165

CO_1215485184939712359196825

12154851849397123591968254884499445257918823098367382268310855428004031855224613988829101712336676102824447372771584104429413932699455949198808267685960191

11139278179327520097939614466875661042942781560138822677725398898396476416528636280704438862066895161948298429649269981651413845664278971592331320833059348

[ [ 3.70257922, 0, 2.267175895181252e-16 ], [ -2.267175895181252e-16, 3.70257922, 2.267175895181252e-16 ], [ 0, 0, 11.88276935 ] ]

[ [ 1.8512896099999998, 1.85128961, 5.941384675 ], [ 1.8512896099999998, 1.85128961, 9.844233093413182 ], [ 1.8512896099999998, 1.85128961, 2.03853625658682 ], [ 0, 0, 0 ], [ 0, 0, 7.810133387590877 ], [ 0, 0, 4.072635962409123 ] ]

[ true, true, true ]

Ce2Hg3Tb

A3B2C

[ "Ce", "Hg", "Tb" ]

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ 65, 58, 58, 80, 80, 80 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003434715" ]

null

data/MD/6376/MD_8040367650730407111746376.json

null

{"alex_mp_file_key": "33212", "alex_mp_id": "alex<agm003434715>", "alex_mp_split": "val", "chemical_system": "Ce-Hg-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0167423198586774, "hhi_score": 3100.0000000000005, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.05659484863281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8040367650730407111746376312329842308450388226150828391127977582711143049720653861790614981507790331933056041882659770118888121836613145263236619664041349", "id": "MD_8040367650730407111746376"}

PO_1002163991831347878421451

10021639918313478784214514854417748941787013125703733568182219706903414928189681023525637174279487774816104746407415460021076260586070412150327840863624205

2025-07-10T09:08:19

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.07373

CO_1156397731355780992163573

11563977313557809921635733043695107465734845469376656611472602179092798901851756845109303710083903375521490490590518907385286062411952255880931586476669546

6336638380794833367444913380118285326393110511713146934325549586635878239863423022895749446514794535031982119645091182807652743508872337496524767498760799

[ [ 5.252477395308086, 0, -1.2383881358865227 ], [ -3.4729246797122426e-16, 5.67171642, 3.4729246797122426e-16 ], [ 0, 0, 8.10286417 ] ]

[ [ 4.151537438490573, 4.253787315, -0.294490196049952 ], [ 1.1009399568175122, 1.417929105, 7.15896623016343 ], [ 1.489491814561106, 4.253787315, 4.040465312830458 ], [ 3.7629855807469794, 1.417929105, 2.82401072128302 ], [ 4.407302570748411, 4.253787315, 4.464319761474675 ], [ 0.8451748245596751, 1.417929105, 2.4001562726388026 ], [ 1.362184893692326, 2.8625298534851993, 1.9818682453704248 ], [ 3.8902925016157592, 0.0266716434851994, 4.882607788743053 ], [ 3.8902925016157592, 2.8091865665148004, 4.882607788743053 ], [ 1.3621848936923258, 5.645044776514801, 1.9818682453704248 ], [ 0.5319980133801625, 4.253787315, 6.544021033141934 ], [ 4.720479381927923, 1.417929105, 0.32045500097154395 ], [ 3.837165373554984, 4.253787315, 2.9747092610380643 ], [ 1.415312021753101, 1.417929105, 3.889766773075413 ] ]

[ true, true, true ]

H8Ni2Rb2Sr2

H4NiRbSr

A4BCD

[ "H", "Ni", "Rb", "Sr" ]

[ 0.5714285714285714, 0.14285714285714285, 0.14285714285714285, 0.14285714285714285 ]

[ 37, 37, 38, 38, 28, 28, 1, 1, 1, 1, 1, 1, 1, 1 ]

14

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005053597" ]

null

data/MD/9973/MD_8733498922174004418259973.json

null

{"alex_mp_file_key": "25827", "alex_mp_id": "alex<agm005053597>", "alex_mp_split": "val", "chemical_system": "H-Ni-Rb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038294435897514, "hhi_score": 3726.388939223716, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.818714141845703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "8733498922174004418259973243444866870549757733490079979980304853296305802706073321296725628005712627755760887470101218047954088982409867315319609366463001", "id": "MD_8733498922174004418259973"}

PO_1002192941015358446701814

10021929410153584467018148922435157099693300909899605473168483798778679454729191302479111662447246186324198861634083843273601492802250305146129416167092600

2025-05-27T14:19:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.032034

CO_2488726813561554093680834

2488726813561554093680834392087859735674338865172599657418156770360795130742102809497330749448738779554242964286203635280578060810639888069074324572370141

1864251824742734542090180389347382307015493358959670911751763197073359015480514527644601593650923544300027483027819451461236184811180485997598483221531587

[ [ -1.7370042197693119, -4.6983534025073865, -2.773055311631467 ], [ -5.0091624404034985, 0, -2.773055311631467 ], [ 0, 0, -5.91072669 ] ]

[ [ -3.599088615757186, -2.50657760111358, -5.320169669243457 ], [ -0.20542070734059573, -0.14306481412281608, -5.539660938100283 ], [ -2.1215416422278044, -1.4775431582751295, -2.0784386531565144 ], [ -5.435218700936395, -3.785346488351081, -7.914166925203819 ], [ -4.581496226239597, -4.619066856482247, -5.781150160738608 ], [ -1.9757611496468763, -2.695490498194685, -3.596986948076332 ], [ -5.2641922671575365, -0.9184660719252807, -4.732317388487929 ], [ -2.3934436024062276, -0.5728160113694605, -6.125957036858048 ], [ -4.100972065858805, -2.046302188465059, -7.639343321248349 ], [ -1.7704468835975484, -3.136927721925251, -6.769664452938895 ] ]

[ true, true, true ]

Ca2O6TaTl

A6B2CD

[ "Ca", "O", "Ta", "Tl" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 20, 20, 73, 81, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004952203" ]

null

data/MD/3653/MD_1270874815585594228553653.json

data/MD/6504/MD_4706731182423570480736504.json

null

{"alex_mp_file_key": "58270", "alex_mp_id": "alex<agm004952203>", "alex_mp_split": "val", "chemical_system": "Ca-O-Ta-Tl", "dft_bulk_modulus": NaN, "hhi_score": 4212.54255378225, "ml_bulk_modulus": 110.82675170898438, "space_group": "R3", "hash": "4706731182423570480736504818650708954795094667200167983721251113481768034954745885871607442141759998845186569263979763793263658182364657407323019298937505", "id": "MD_4706731182423570480736504"}

{"dft_mag_density": 5.96659305890146e-08, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12708748155855942285536539331412226540717592264847676263757017185959378805169848994061496106500786354702046649701872140841849170765119961300450569513800745", "id": "MD_1270874815585594228553653"}

PO_1002143250612990938266140

10021432506129909382661409781544486647967236302409943833025768837410087484505113812273710508219864015263507589355537468135051361587372255605758820206669108

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

unknown

null

0.02165

CO_9405110471124191950908173

9405110471124191950908173250453033288739740936955765448165858285674937901491058865196531032282142330056622269921670739711302557661111279079073019295637235

6690440015392225456548798145234697520093075992472540136679303953178372874363159029689622778037301247378777485323661268445993149317654953267909071662297592

[ [ 5.475503, 0, 3.352778611335865e-16 ], [ -4.3839375008538515e-16, 7.1595132635893375, 4.1335469100000015 ], [ 4.3839375008538515e-16, -7.1595132635893375, 4.133546909999998 ] ]

[ [ 1.3688757500000002, -5.435602702902715, 3.138246683728738 ], [ 4.106627250000001, 5.435602702902717, 5.12884713627126 ], [ 1.3688757500000004, -1.7239105606866207, 7.271793593728739 ], [ 4.10662725, -5.435602702902715, 5.128847136271259 ], [ 1.36887575, 1.029678280731474e-16, 1.9906004525425203 ], [ 4.10662725, 1.8906135635102184e-16, 6.276493367457481 ], [ 2.7377515000000003, -2.386504421196446, 4.13354691 ], [ 2.7377514999999994, 2.386504421196446, 4.13354691 ], [ -1.4613125002846172e-16, 2.386504421196446, 4.13354691 ], [ 1.4613125002846177e-16, -2.386504421196446, 4.13354691 ], [ 2.7377515, 3.3219488243876373e-49, 1.6763893056679325e-16 ], [ 0, 0, 0 ], [ 1.3688757500000002, -2.856044393058004, 1.6489379991495596 ], [ 4.10662725, -4.303468870531333, 2.484608910850439 ], [ 1.3688757499999997, 2.8560443930580046, 1.648937999149561 ], [ 4.10662725, 4.303468870531333, 2.484608910850441 ], [ 1.36887575, -1.1790739606756039e-16, 4.969217821700879 ], [ 4.10662725, 1.1790739606756039e-16, 3.29787599829912 ] ]

[ true, true, true ]

Fe2Sn6Ti10

FeSn3Ti5

A5B3C

[ "Fe", "Sn", "Ti" ]

[ 0.1111111111111111, 0.3333333333333333, 0.5555555555555556 ]

[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 26, 26, 50, 50, 50, 50, 50, 50 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_val_mp-1208517" ]

null

data/MD/2689/MD_2514345679588153265692689.json

data/MD/1304/MD_1172865788837946995201304.json

null

{"alex_mp_file_key": "3774", "alex_mp_id": "mp-1208517", "alex_mp_split": "val", "chemical_system": "Fe-Sn-Ti", "dft_bulk_modulus": NaN, "hhi_score": 1582.8514839323825, "ml_bulk_modulus": 103.8820571899414, "space_group": "P6_3/mcm", "hash": "11728657888379469952013042044445581092761399031701862029388250891084847441695046223031163456454169451074112427206703773539808696868009234459824224771387317", "id": "MD_1172865788837946995201304"}

{"dft_mag_density": 0.0018581535447586, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2514345679588153265692689824364791202696005571300949420849393509962356052544517550060981003450735130805079511187087560897693259880939448562827061787207343", "id": "MD_2514345679588153265692689"}

PO_1002111526243870324084663

10021115262438703240846630427980849744289477124085881070617863803491944748128113564588538846018132438008862964238599327870206075984315489710113157390129038

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.060605

CO_6614188141781411805832784

6614188141781411805832784896494002725372376584926881565957409700671671919873197356165257584130435031869760907118083400514821960781271602946162047170557755

2049277775266563545521783041856129718629877594885303394874186351811136525240746731805424488332767884204435245743195220867910834957978186849615012049862936

[ [ 4.17465442, 0, 2.5562385864996755e-16 ], [ -2.5562385864996755e-16, 4.17465442, 2.5562385864996755e-16 ], [ 0, 0, 10.57183545 ] ]

[ [ 2.08732721, 0, 2.6839262049257133 ], [ -1.2781192932498378e-16, 2.08732721, 7.887909245074288 ], [ 2.08732721, 2.08732721, 2.5562385864996755e-16 ], [ 0, 0, 0 ], [ 2.08732721, 0, 6.6580662720681785 ], [ -1.2781192932498378e-16, 2.08732721, 3.913769177931822 ], [ 2.08732721, 2.08732721, 5.285917725 ], [ 0, 0, 5.285917725 ], [ 2.08732721, 0, 9.09720913315231 ], [ -1.2781192932498378e-16, 2.08732721, 1.4746263168476896 ] ]

[ true, true, true ]

Ge4Ho2Pt3Ru

A4B3C2D

[ "Ge", "Ho", "Pt", "Ru" ]

[ 0.4, 0.2, 0.3, 0.1 ]

[ 67, 67, 32, 32, 32, 32, 44, 78, 78, 78 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004506294" ]

null

data/MD/8992/MD_1758884266697503074318992.json

data/MD/4650/MD_2715523956197498304404650.json

null

{"alex_mp_file_key": "57464", "alex_mp_id": "alex<agm004506294>", "alex_mp_split": "val", "chemical_system": "Ge-Ho-Pt-Ru", "dft_bulk_modulus": NaN, "hhi_score": 5899.390551761593, "ml_bulk_modulus": 131.57960510253906, "space_group": "P-4m2", "hash": "2715523956197498304404650005446201732262389018158082991572009098128574681466438122508951352412550447401595144067254211250798351244842161359278627243165638", "id": "MD_2715523956197498304404650"}

{"dft_mag_density": 6.551123925744288e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1758884266697503074318992165101476891313447923806649562400391861498849884455123100820573936511772264231292360097612702525233387806368988299362745122870933", "id": "MD_1758884266697503074318992"}

PO_1002364883374552092285857

10023648833745520922858571905801035544070284846804336240470259492075731151415764160608583913630351993791093499772932184702226513406179598619348158090037873

2025-07-10T08:56:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.06208

CO_1070363482254869122574261

10703634822548691225742619356804342258511701328976926053221685617375172203527995608001094565034947422459106527909629581210044531069729249510106759502858898

4290298460348673473765417570460745828535692075345884092351241449785455558581798653346088675786614755940108527972023775960932484226899177201947963908415137

[ [ 4.10916668, 0, 2.5161389109124786e-16 ], [ -2.946345921810327e-16, 4.81174804663955, 2.778064030000001 ], [ 2.946345921810327e-16, -4.81174804663955, 2.778064029999999 ] ]

[ [ 0, 0, 0 ], [ 2.05458334, 2.405874023319775, 1.3890320150000006 ], [ 2.05458334, -2.405874023319775, 1.3890320149999997 ], [ 2.05458334, 0, 2.7780640300000004 ], [ 4.10916668, -1.603916015546517, 2.77806403 ], [ 4.10916668, 1.6039160155465164, 2.7780640300000004 ] ]

[ true, true, true ]

Al3LaRh2

A3B2C

[ "Al", "La", "Rh" ]

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ 57, 13, 13, 13, 45, 45 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002134004" ]

null

data/MD/3893/MD_9972961645700083358243893.json

null

{"alex_mp_file_key": "18386", "alex_mp_id": "alex<agm002134004>", "alex_mp_split": "val", "chemical_system": "Al-La-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 7.407246212520851e-05, "hhi_score": 5069.854033624231, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 97.55744934082033, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "9972961645700083358243893289923133171676297058766651069247907311413316317117710089944637956168735410762831620425131195780276336510401543184388847204340824", "id": "MD_9972961645700083358243893"}

PO_1002325609712192333561526

10023256097121923335615260822642827368255689810576266317208367068817108236445533538711522614326442725039411675470876999013810584975915433374513857729218289

2025-07-10T08:56:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.008238

CO_1321557952304838874061006

13215579523048388740610061495562862114536147768526081313975756502392927715207374575125219536072955459965265885790999741088322841397134099605621871728893142

5672963659880280273961976395736368314385424761871594487199748735105274370045171943146538077960514253295444286684057378299222204506749423226219535130906997

[ [ -2.3321776501511957, -6.604266510559485, -4.035176266338063 ], [ -7.003955220756506, 0, -4.035176266338063 ], [ 0, 0, -8.08319468 ] ]

[ [ -4.668066435453851, -3.3021332552797427, -8.076773606338064 ], [ -3.501977610378253, 0, -10.100782813169031 ], [ -1.1660888250755979, -3.3021332552797427, -10.100782813169031 ], [ 0, 0, -4.04159734 ], [ -3.501977610378253, 0, -6.059185473169031 ], [ -4.668066435453851, -3.3021332552797427, -12.118370946338063 ], [ -1.1660888250755979, -3.3021332552797427, -6.059185473169031 ], [ 0, 0, 0 ], [ -7.05841670043935, -4.99303787519395, -8.041097940007814 ], [ -5.854847191808632, -1.5847667263536902, -10.13016329604677 ], [ -7.021444867379927, -4.966884451470814, -12.148631851615535 ], [ -3.443877755273246, -4.99303787519395, -10.13016329604677 ], [ -5.892255115634456, -1.6112286353655352, -6.023383916629355 ], [ -2.314688003527775, -1.637382059088671, -4.00491536106059 ], [ -3.48128567909907, -5.019499784205795, -6.023383916629355 ], [ -2.2777161704683513, -1.6112286353655352, -8.11244927266831 ] ]

[ true, true, true ]

Ce4ErPr3S8

A8B4C3D

[ "Ce", "Er", "Pr", "S" ]

[ 0.25, 0.0625, 0.1875, 0.5 ]

[ 58, 58, 58, 58, 59, 59, 59, 68, 16, 16, 16, 16, 16, 16, 16, 16 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004730351" ]

null

data/MD/3287/MD_9512864408790290123003287.json

null

{"alex_mp_file_key": "66968", "alex_mp_id": "alex<agm004730351>", "alex_mp_split": "val", "chemical_system": "Ce-Er-Pr-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0091290734687867, "hhi_score": 2717.125062621451, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 77.92110443115234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "9512864408790290123003287108864877320390508249214972710049824082492857134907526922583625389352942163616607244009776969243317321759005062274679619942911135", "id": "MD_9512864408790290123003287"}

PO_1002397412498675032001463

10023974124986750320014631165810001655545419255751300971844786677225249081267626771300267470608375635682701289924422813873587739028786255882989662241970594

2025-07-10T09:08:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.063516

CO_4346116998105163778622608

4346116998105163778622608172708947661086297718630920766042616555063097138166029334696577918356838004833174548489284938527891945915297712350709040137189657

9460582394787058732152979923396658471545225175784038952443782955784163775506768717655394458369275698398005543833504752671793967624411707251834257873465614

[ [ 1.5318573275443856, -4.5503786198673595, 2.7119945953503732 ], [ 4.80130528670042, 0, -2.7119945953503732 ], [ -1.5318573275443856, 4.5503786198673595, 2.8941093346496265 ] ]

[ [ 1.583290653561201, -1.1375946549668399, 2.803051965 ], [ 3.218014633139219, 1.13759465496684, 0.09105736964962673 ], [ 0, 0, 0 ], [ 3.1665813071224025, -2.2751893099336797, 1.672660779316905e-16 ], [ 4.560693233896623, -3.6760806573266707, 0.31384606270594906 ], [ 4.350396488662787, -1.4008913473929911, -1.355997297675186 ], [ 1.9827661255820188, -3.1494872724743685, 1.3559972976751866 ], [ 0.24061205280379805, 3.6760806573266707, 2.5802632719436773 ], [ 0.8173619897890084, 1.1375946549668399, 1.4470546673248132 ], [ 3.9839432969114115, -1.1375946549668399, 1.4470546673248132 ] ]

[ true, true, true ]

O6Pr2Ti2

O3PrTi

A3BC

[ "O", "Pr", "Ti" ]

[ 0.6, 0.2, 0.2 ]

[ 59, 59, 22, 22, 8, 8, 8, 8, 8, 8 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002303023" ]

null

data/MD/3697/MD_9572223225786380247383697.json

null

{"alex_mp_file_key": "12530", "alex_mp_id": "alex<agm002303023>", "alex_mp_split": "val", "chemical_system": "O-Pr-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006966447212864, "hhi_score": 2269.685966951025, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 175.1229705810547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mcm", "hash": "9572223225786380247383697574546607630456309697576088375217404984174363727819958805016836866764188883700601266364960244351576264320317004279215928320271395", "id": "MD_9572223225786380247383697"}

PO_1002356722879561896491418

10023567228795618964914187024572164314620146199717844977105103116240074503606548275369181247836310039710410970574800675888762080664339507858870560755391300

2025-07-10T09:10:11

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.04602

CO_2384226839547334866876791

2384226839547334866876791987504114850608655272185440303566228137885423798583295162662212596108991523780139189121752338482088025354849970969326830501830713

9708432762426383080767467684199473052521697869747871346838510337560246698579874547609893524637158488785275954456607040430172728836577632386925878408036393

[ [ -1.8002373633138613, 4.2281351364687705, 2.8138896140180924e-16 ], [ 4.59543048, 0, 2.8138896140180924e-16 ], [ 0, 0, -5.21581391 ] ]

[ [ 0, 0, 0 ], [ -0.7377230818470981, 3.5257137355253207, -2.6079069549999994 ], [ 3.5329161985332367, 0.7024214009434492, -2.6079069549999994 ], [ 0.3337467335172651, 2.817371888357032, -5.21581391 ], [ 2.4614463831688735, 1.4107632481117387, -5.21581391 ], [ 1.3975965583430694, 2.1140675682343852, -2.6079069549999994 ] ]

[ true, true, true ]

AlGaZn4

A4BC

[ "Al", "Ga", "Zn" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ 13, 30, 30, 30, 30, 31 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003739360" ]

null

data/MD/8546/MD_1315832431586457430168546.json

null

{"alex_mp_file_key": "11722", "alex_mp_id": "alex<agm003739360>", "alex_mp_split": "val", "chemical_system": "Al-Ga-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.6675966562795917e-07, "hhi_score": 1832.233777303364, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.97333526611328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "13158324315864574301685469848299598500452062073203568436913655930816631414369003448566427248582572428190175899646079248111705405710564919722592375637625808", "id": "MD_1315832431586457430168546"}

PO_1002323243111292529999741

10023232431112925299997417309332066204028525059702254093121626789730579032485756575171064172036327198838957397724547680156652532613623482516688077300891738

2025-05-27T14:01:05

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.037318

CO_1026696417099533817489618

10266964170995338174896183844769308315578631855019117829375297714874735792261062349795350113890978970978123976359810117037985376828640542443497739882010488

1742470151172787719934309029017993191713992051248012053762260256329991842850124889975838979390660073210212407288945464769330758956997992400523961945908191

[ [ -2.361084731091408, -4.6282766818384875, -1.5686054955099629 ], [ -5.195735381160483, 0, -1.5686054955099629 ], [ 0, 0, -9.38929177 ] ]

[ [ -2.8462347327690583, -1.7432149566927164, -9.350921399016991 ], [ -6.599710758661823, -4.042082113569167, -6.307470781566922 ], [ -0.9571093535900681, -0.5861945682693211, -6.219031979453007 ], [ -4.710585379482833, -2.885061725145771, -3.1755813620029336 ], [ -5.649165787998665, -3.4599079904050583, -9.455987278832863 ], [ -1.9076543242532253, -1.168368691433429, -3.0705154821870626 ], [ 0, 0, 0 ], [ -3.7784100561259453, -2.3141383409192438, -6.2632513805099626 ] ]

[ true, true, true ]

CdHgSm4Tl2

A4B2CD

[ "Cd", "Hg", "Sm", "Tl" ]

[ 0.125, 0.125, 0.5, 0.25 ]

[ 62, 62, 62, 62, 81, 81, 48, 80 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004796048" ]

null

data/MD/5673/MD_9120051621243791099615673.json

data/MD/3772/MD_6102772337015908233933772.json

null

{"alex_mp_file_key": "49996", "alex_mp_id": "alex<agm004796048>", "alex_mp_split": "val", "chemical_system": "Cd-Hg-Sm-Tl", "dft_bulk_modulus": NaN, "hhi_score": 3997.415220408348, "ml_bulk_modulus": 37.963905334472656, "space_group": "R-3m", "hash": "6102772337015908233933772926993697532038380792995244511397066648816132083784414081483400441078345325621050619224742053020282463965715343334655163056996102", "id": "MD_6102772337015908233933772"}

{"dft_mag_density": 0.0043501816244689, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9120051621243791099615673918945232959999380951279403528051465209100983928254299187029486096623537214957902320823820874349439201705003839448345539750527303", "id": "MD_9120051621243791099615673"}

PO_1002358190487024579243016

1002358190487024579243016327413236836682857559869486120588611668091562988323270539121754687620416519604515807197906976231527118041113263326241051924184592

2025-05-27T14:08:16

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.082493

CO_4880352706063194107075533

4880352706063194107075533845559652965088791386471101811638057219956522143975363854000848386279627900290097496741608873517653109059646732879507287327065367

1821752195174443157080207863005793205782433698263359472374342773029385690489339859306258517682692990824803284130697667117873092367600741248851228981924640

[ [ -2.4096991100000005, -4.173721289473505, -5.902060603939452e-16 ], [ -2.4096991099999996, 4.173721289473505, 2.951030301969726e-16 ], [ 0, 0, -7.44141037 ] ]

[ [ 0, 0, -3.720705185 ], [ 0, 0, 0 ], [ -2.40969911, 1.391240429824502, -5.187654819064114 ], [ -2.40969911, -1.3912404298245022, -1.5330780993876374 ], [ -2.40969911, 1.391240429824502, -2.2537555509358866 ], [ -2.40969911, -1.3912404298245022, -5.908332270612363 ] ]

[ true, true, true ]

In4LiTm

A4BC

[ "In", "Li", "Tm" ]

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ 3, 69, 49, 49, 49, 49 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002218903" ]

null

data/MD/8111/MD_9526969573563046348198111.json

data/MD/9505/MD_6574175097726108599849505.json

null

{"alex_mp_file_key": "16744", "alex_mp_id": "alex<agm002218903>", "alex_mp_split": "val", "chemical_system": "In-Li-Tm", "dft_bulk_modulus": NaN, "hhi_score": 2316.616097550047, "ml_bulk_modulus": 35.653564453125, "space_group": "P-6m2", "hash": "6574175097726108599849505080998802263546547754098412429627448475756837022617213859951037513805206848879643494362316207360543117568024460754994355638889369", "id": "MD_6574175097726108599849505"}

{"dft_mag_density": -4.1608023963006186e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9526969573563046348198111764647718129635730636659138718516287251717969247252259348234209694453518609082204355039205307518499940465801153654032001814282059", "id": "MD_9526969573563046348198111"}

PO_1002327347655391813957001

1002327347655391813957001591297362878575196497435136804790586946394647559527170001511631588344476396380876708203306263111469029268557513457388930149725346

2025-05-27T14:19:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

CO_2704108735119011917132198

2704108735119011917132198156428838362667964182682378245588600877299961217287922359572793280004407282356369422786669413645492435502255837655591230276687918

9192673220994020084985331461506573419532068072234054791457510593390766736268045464911169174230331417704425354481616435113588652852044358263069497439165068

[ [ 4.04422662, 0, 2.4763745926047597e-16 ], [ -2.4763745926047597e-16, 4.04422662, 2.4763745926047597e-16 ], [ 0, 0, 8.46625949 ] ]

[ [ 2.02211331, 0, 5.851864336172057 ], [ -1.2381872963023798e-16, 2.02211331, 2.6143951538279437 ], [ -1.2381872963023798e-16, 2.02211331, 7.256647914447135 ], [ 2.02211331, 0, 1.2096115755528665 ], [ 2.02211331, 2.02211331, 2.4763745926047597e-16 ], [ 0, 0, 0 ], [ 0, 0, 4.233129745 ], [ 2.02211331, 2.02211331, 4.233129745 ] ]

[ true, true, true ]

F2La2P2Ru2

FLaPRu

ABCD

[ "F", "La", "P", "Ru" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 57, 57, 15, 15, 44, 44, 9, 9 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005202974" ]

null

data/MD/0421/MD_4217255225317115506930421.json

data/MD/8926/MD_8179299047580981639568926.json

null

{"alex_mp_file_key": "28362", "alex_mp_id": "alex<agm005202974>", "alex_mp_split": "val", "chemical_system": "F-La-P-Ru", "dft_bulk_modulus": NaN, "hhi_score": 4916.855924748718, "ml_bulk_modulus": 92.5331802368164, "space_group": "P4/nmm", "hash": "8179299047580981639568926956996876077355560452183058452267736352863643971644585648291454506568513371633962119828296177256008486428765899262093545479161330", "id": "MD_8179299047580981639568926"}

{"dft_mag_density": 0.0033571572790954, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "4217255225317115506930421897112862767277705379101079472651940922591746951456186785468187437996651267218067041931894322555778753398485182551286719807163096", "id": "MD_4217255225317115506930421"}

PO_1002323664575208280385066

1002323664575208280385066390522231185045496455393233566815171494120919999155070264365255039459553174508334561333164730290484003218512325877702593329439744

2025-05-27T14:30:29

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.077708

CO_3516008663988210532581338

3516008663988210532581338057537878085317530922901639506555728997379834379099547702068877484451854849269356398885190645719570707568285721443191668812866082

6100971064209378963216365863674154843644380269585405260525708678166361175964355315893095304699153391737756586891648174056535105280491710082449458146721450

[ [ 6.98207199992838, 0, -2.2752646131931447 ], [ -2.7975104681632113, 7.406951227485875, -0.641127311023512 ], [ 0, 0, 7.94355308 ] ]

[ [ -1.8580871781068793, 4.9196459714021605, 2.2416675127300776 ], [ -0.9394232900563321, 2.4873052560837143, 5.060758256246411 ], [ 1.8803240090130353, 1.3468240146547519, 0.5493080085698637 ], [ 2.3042375227521337, 6.060127212831123, 4.477853147213479 ], [ 3.8732292776042754, 4.3341822512121455, 5.625103381742433 ], [ 1.4198710107149886, 0.13769774168237975, 2.8038148128011033 ], [ 0.3113322541608933, 3.07276897627373, -0.5979422259590902 ], [ 2.76469052105018, 7.269253485803495, 2.22334634298224 ], [ 3.49103599996419, 0, -1.1376323065965723 ], [ 0.42775843865025487, 4.069389818529531, 3.3717170451415726 ], [ 3.756803093114914, 3.337561408956343, 1.6554441106417708 ] ]

[ true, true, true ]

Ag2Br7Hg2

A7B2C2

[ "Ag", "Br", "Hg" ]

[ 0.18181818181818182, 0.6363636363636364, 0.18181818181818182 ]

[ 47, 47, 80, 80, 35, 35, 35, 35, 35, 35, 35 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003317867" ]

null

data/MD/3703/MD_5131675106268658058323703.json

data/MD/7848/MD_6395040117041219036767848.json

null

{"alex_mp_file_key": "39186", "alex_mp_id": "alex<agm003317867>", "alex_mp_split": "val", "chemical_system": "Ag-Br-Hg", "dft_bulk_modulus": NaN, "hhi_score": 4595.177804884767, "ml_bulk_modulus": 6.63686990737915, "space_group": "C2/m", "hash": "6395040117041219036767848329486476371642766053176079200438595960784347588606579532230176499695662703467891528082550515439564053644777610766981531368813303", "id": "MD_6395040117041219036767848"}

{"dft_mag_density": -1.587117155946687e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "5131675106268658058323703322570881652172944430667050053298813061974274749897882081702442252543294916459558353032225096381482336201210415908435407613003138", "id": "MD_5131675106268658058323703"}

PO_1002318806528463934228462

10023188065284639342284624470916353514755261444405428445515670939993502004241590588575837275256182667535526416514828905740938496574420421840770067139895044

2025-05-27T14:30:29

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.081249

CO_1138532703465075823972631

11385327034650758239726315038963787172153466365566436126599184397497748259060932791480725024804680708565145421053847596071359417560444105170219471667890683

6324057307140366000486286408746670024727095234744635350278174802615005442197229219269864954118752154225273409053872778971398128818320646396075490954855948

[ [ 4.09206523, 0, 2.505667292910839e-16 ], [ -2.0460326154986004, 6.819191318964758, 4.3594510410546364e-16 ], [ 0, 0, 10.86365175 ] ]

[ [ 2.0460326147360597, 3.6098311201606266, 2.7159129375000006 ], [ -2.346594228870808e-10, 3.209360198804131, 8.1477388125 ], [ 0, 0, 0 ], [ 0, 0, 5.431825875 ], [ -2.0932006644002548e-8, 6.451017928876535, 2.7159129375000006 ], [ 2.0460326354334066, 0.36817339008822286, 8.1477388125 ], [ 2.0460325943916144, 2.024962885489463, 6.128192796275603 ], [ 2.010978553222373e-8, 4.794228433475294, 4.7354589537243985 ], [ 2.010978553222373e-8, 4.794228433475294, 0.696366921275603 ], [ 2.0460326146020913, 5.442069679633942, 8.147738812500002 ], [ -1.0069127486927626e-10, 1.3771216393308157, 2.7159129375 ], [ 2.0460325943916144, 2.024962885489463, 10.167284828724398 ] ]

[ true, true, true ]

Au2Ca2Se6Sm2

AuCaSe3Sm

A3BCD

[ "Au", "Ca", "Se", "Sm" ]

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ 20, 20, 62, 62, 79, 79, 34, 34, 34, 34, 34, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002261058" ]

null

data/MD/3246/MD_5035496608713382252973246.json

data/MD/5657/MD_3487679696417241343225657.json

null

{"alex_mp_file_key": "28717", "alex_mp_id": "alex<agm002261058>", "alex_mp_split": "val", "chemical_system": "Au-Ca-Se-Sm", "dft_bulk_modulus": NaN, "hhi_score": 1879.3858238068992, "ml_bulk_modulus": 25.68610572814941, "space_group": "Cmcm", "hash": "3487679696417241343225657871988977374256508479681170398992449747211008381640441881733753434206622141554217451502980053076713476079720849930049520645668626", "id": "MD_3487679696417241343225657"}

{"dft_mag_density": 4.968734614121792e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "5035496608713382252973246073230782238067079122360877102479164987936441480869757270113437976863744596719174287291114577991986622390798300006466982961898811", "id": "MD_5035496608713382252973246"}

PO_1002310037015596196941007

10023100370155961969410070103699395066550629266948469313179446069862212609867269547333040031545264898373925158960427837158424342522852965474707022463683302

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.088475

CO_1005211115769377336591622

10052111157693773365916222786930516845850038338063104264353145917092411488580263840832310625345802044519207681793273515722668605836643655191972138629529587

5140330192062128485449219828034907644354595634261239116136243503842146285226759498952583493800749194329347090946005297916004637670826090802691317646898662

[ [ -2.1877419400000004, -3.7892801939293026, -5.358422328362841e-16 ], [ -2.1877419399999996, 3.7892801939293026, 2.6792111641814207e-16 ], [ 0, 0, -5.37363943 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -2.686819715 ], [ -2.1877419400000004, -1.2630933979764345, -4.030229572500001 ], [ -2.18774194, 1.2630933979764345, -1.3434098574999993 ], [ -2.1877419400000004, -1.2630933979764345, -1.3434098574999997 ], [ -2.18774194, 1.2630933979764345, -4.0302295725 ] ]

[ true, true, true ]

Ge2Rh2Ti2

GeRhTi

ABC

[ "Ge", "Rh", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 22, 22, 32, 32, 45, 45 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002322412" ]

null

data/MD/2318/MD_3550231542563811240872318.json

data/MD/6031/MD_4680308062051814495436031.json

null

{"alex_mp_file_key": "61897", "alex_mp_id": "alex<agm002322412>", "alex_mp_split": "val", "chemical_system": "Ge-Rh-Ti", "dft_bulk_modulus": NaN, "hhi_score": 4645.430313881273, "ml_bulk_modulus": 175.2810821533203, "space_group": "P6_3/mmc", "hash": "4680308062051814495436031607097369419097568811431663576937234931729836931258674326257150289610609178442254192185333852065587605178320644307951014703367696", "id": "MD_4680308062051814495436031"}

{"dft_mag_density": 6.766291932769468e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "3550231542563811240872318555307635529690028546920936401135116522465477055950453339537049097829793650623448973312843605180475232203043217339569356331306833", "id": "MD_3550231542563811240872318"}

PO_1002479088966338262871421

10024790889663382628714212264792645999156055375930086005994174080078612728023443760052459853405475991223463633620530378081772650477294696512749746431820428

2025-05-27T14:01:04

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.028246

CO_9495753632340976526997950

9495753632340976526997950404447539412284815394925702316898270761507706844882013694589215048899514158953248091552081209225740318216870318429064985357994374

9714145277390563709311540336102280184981417840706051706114387154696410496083385356169771322410773184642956216795028320719085490402908828078387948703334094

[ [ 4.0133960830251265, 0, -0.9113169976938542 ], [ 0.429579587872807, -8.166945187993676, 1.8918477759979766 ], [ -4.0133960830251265, 0, -8.381742842306146 ] ]

[ [ -0.9246167484439274, -7.526676939279038, -4.071967542126721 ], [ 1.6000110722122693, -4.828297586794602, -2.2466882865979225 ], [ 1.3541963363167344, -0.6402682487146379, -3.3292445218753017 ], [ 0.11604935951517904, -2.139666136747651, -8.781983967630477 ], [ 0.31353022835762756, -6.027279051246025, 1.3807719036284534 ], [ -1.1704314843394632, -3.338647601199074, -5.1545237774041 ], [ -2.0066980415125633, 0, -8.837401341153074 ], [ 2.2214878354489667, -4.083472593996838, 0.4902653891520611 ], [ 0.7429256190201435, -1.3761084584332826, -6.021251263800626 ], [ -0.31334603114733645, -6.790836729560393, -1.3799608002013972 ], [ 0.9624292467102612, -5.405185195674941, -5.0545679723511014 ], [ -0.5328496588374536, -2.761759992318735, -2.3466440916509224 ] ]

[ true, true, true ]

As3Dy6Se2Sn

A6B3C2D

[ "As", "Dy", "Se", "Sn" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

[ 66, 66, 66, 66, 66, 66, 50, 33, 33, 33, 34, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004602633" ]

null

data/MD/5849/MD_2614385167385174295095849.json

data/MD/7667/MD_7399145050932962078877667.json

null

{"alex_mp_file_key": "66669", "alex_mp_id": "alex<agm004602633>", "alex_mp_split": "val", "chemical_system": "As-Dy-Se-Sn", "dft_bulk_modulus": NaN, "hhi_score": 2988.0511635505623, "ml_bulk_modulus": 68.17422485351562, "space_group": "C2/m", "hash": "7399145050932962078877667106797658993439983193820387601226650062554245655976362235992927895206244130320080784844236243402397636945167323135671601764560332", "id": "MD_7399145050932962078877667"}

{"dft_mag_density": -0.0001831347211418, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2614385167385174295095849753049090119566201139413273594167063638518486634943699955472171243438166629880541116253382384438609642419997811822257978624773207", "id": "MD_2614385167385174295095849"}

PO_1002435254260738924535122

10024352542607389245351227060663164160297289845821989681578981663123807041588521237892688106157582664602688553192646177155112179161732428788024266531315705

2025-05-27T14:01:04

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.04347

CO_6809631239376318173348547

6809631239376318173348547857365827024752637037860781566336058907013745646403027997495769509489864904599405273650098911486483992805055062364940430734572659

12307841622260251882718379896730854947820989666982180016294990142186979744561448624838504078791324478785607464254979949900145078521151785024015827144114342

[ [ 5.20619361699811, 0, -1.4841464258635446 ], [ 0.12575798992720216, -6.324371067641529, 0.4411427558871549 ], [ -5.20619361699811, 0, -8.389253564136455 ] ]

[ [ -1.2185971523454093, -2.1070755933592764, -4.274681130430196 ], [ 1.3443551422726112, -4.217295474282253, -5.157576103682649 ], [ 2.272289383077733, -3.8079270935124936, -1.902502955499301 ], [ -1.6713552878269917, -5.5465624734662535, -5.862898085349095 ], [ -0.7030085188893533, -5.119566932144186, -2.466062918912209 ], [ -0.19193494939165892, -1.6117019639532393, -0.6732830659079353 ], [ 0.8287665088165547, -1.2048041354973438, -6.966194315200636 ], [ 1.7971132777541945, -0.7778085941752755, -3.5693591487637493 ], [ -2.1465313931505308, -2.5164439741290354, -7.5297542786135425 ], [ 0.3176929393188613, -4.71266910368829, -8.75897416820491 ], [ -2.603096808499055, 0, -9.131326777068228 ] ]

[ true, true, true ]

AlEr8Ho2

A8B2C

[ "Al", "Er", "Ho" ]

[ 0.09090909090909091, 0.7272727272727273, 0.18181818181818182 ]

[ 67, 67, 68, 68, 68, 68, 68, 68, 68, 68, 13 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003517401" ]

null

data/MD/7023/MD_1283853515536832932657023.json

data/MD/4004/MD_1055924992558115515374004.json

null

{"alex_mp_file_key": "29366", "alex_mp_id": "alex<agm003517401>", "alex_mp_split": "val", "chemical_system": "Al-Er-Ho", "dft_bulk_modulus": NaN, "hhi_score": 3066.569852458959, "ml_bulk_modulus": 54.13901901245117, "space_group": "C2/m", "hash": "10559249925581155153740040210951419288743510148901062566851751811093460214076267290890262626200894771888152873936089107820446731804270303854971421926371156", "id": "MD_1055924992558115515374004"}

{"dft_mag_density": 0.0008658728186541, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12838535155368329326570231259412527817928631810418382955735946735270660451324688348041254879932326482599651997193347626740661006486680507270332132977307946", "id": "MD_1283853515536832932657023"}

PO_1002487027384041109778267

10024870273840411097782670336182528440857504487186270699431110514147540971809668611067907426986357528138280528843636558450556320788070381127606892495227553

2025-05-27T14:01:04

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.073361

CO_8657470092030785972991306

8657470092030785972991306091708268110265380534676281667996044271983704633333926688578512242120760684718988495399121552522978479635680352108714534632154852

5819971948760354903019598001811364289081346855649387255899539773652160848741204202751968103570441684980891351422252625609580540201750806005825106081836293

[ [ 5.19539856, 0, 3.1812641083993843e-16 ], [ -3.971870003075328e-16, 6.48655597, 3.971870003075328e-16 ], [ 0, 0, 9.15584163 ] ]

[ [ 1.29884964, 1.7448387338282474, 3.8284756243486586 ], [ 3.89654892, 1.4984392511717528, 8.406396439348658 ], [ 3.8965489199999994, 4.741717236171753, 5.327366005651342 ], [ 1.2988496399999998, 4.988116718828248, 0.7494451906513419 ], [ 1.2988496399999996, 6.453659271667026, 6.709222299110631 ], [ 3.89654892, 3.276174683332975, 2.1313014841106317 ], [ 3.89654892, 0.03289669833297441, 2.446619330889369 ], [ 1.2988496399999998, 3.2103812866670256, 7.024540145889368 ], [ 1.2988496399999998, 5.038853067717715, 3.786674171594812 ], [ 3.8965489199999994, 4.6909808872822865, 8.364594986594811 ], [ 3.89654892, 1.4477029022822858, 5.369167458405188 ], [ 1.29884964, 1.7955750827177144, 0.7912466434051882 ] ]

[ true, true, true ]

Ga4La4Mg4

GaLaMg

ABC

[ "Ga", "La", "Mg" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 57, 57, 57, 57, 12, 12, 12, 12, 31, 31, 31, 31 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003099173" ]

null

data/MD/8476/MD_1743821654110279109908476.json

data/MD/5500/MD_1020312016656853681115500.json

null

{"alex_mp_file_key": "54982", "alex_mp_id": "alex<agm003099173>", "alex_mp_split": "val", "chemical_system": "Ga-La-Mg", "dft_bulk_modulus": NaN, "hhi_score": 2469.51696980258, "ml_bulk_modulus": 49.41246032714844, "space_group": "Pnma", "hash": "10203120166568536811155005357936442855171320244359022089631727869227263675859244623664951893732356793820982852086186086092737019194442367503378533750878805", "id": "MD_1020312016656853681115500"}

{"dft_mag_density": 4.941564656137754e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1743821654110279109908476258520206404822750635274573748031147123955764116973136443431575826132304822242572890835634483160441432367477183612933647480090229", "id": "MD_1743821654110279109908476"}

PO_1002421214616124334051834

10024212146161243340518344653102318416707512791918115371612655651980285789823854944941983884200570541647711195193672697292907710420031450333176188925747517

2025-05-27T14:08:15

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.073388

CO_2591372442302382602445464

2591372442302382602445464924096009661774855254144869396732843158829758231367071440326749469401418795084326568261975015367486249084947067422677859160500692

1666914049302750673278233149595699194477795813309504261195669047582393861049030548531910407362903583806100239612602201987007097080738398769068283462604163

[ [ 4.20596716, 0, 2.575412109906442e-16 ], [ -3.1429358048051117e-16, 5.13280369, 3.1429358048051117e-16 ], [ 0, 0, 5.13280369 ] ]

[ [ 2.10298358, 2.566401845, 2.5664018450000006 ], [ 2.10298358, 0, 1.287706054953221e-16 ], [ -1.5714679024025559e-16, 2.566401845, 1.5714679024025559e-16 ], [ 0, 0, 2.566401845 ] ]

[ true, true, true ]

Bi2CdEr

A2BC

[ "Bi", "Cd", "Er" ]

[ 0.5, 0.25, 0.25 ]

[ 68, 48, 83, 83 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001200781" ]

null

data/MD/2619/MD_2275029132469077219532619.json

data/MD/6996/MD_7263625554908930752386996.json

null

{"alex_mp_file_key": "64047", "alex_mp_id": "alex<agm001200781>", "alex_mp_split": "val", "chemical_system": "Bi-Cd-Er", "dft_bulk_modulus": NaN, "hhi_score": 4547.393836395985, "ml_bulk_modulus": 51.95412826538086, "space_group": "P4/mmm", "hash": "7263625554908930752386996384933965409564051984486102897350692658918530889773597649977606288218285630097830064536346501202295204029226170593424588701939743", "id": "MD_7263625554908930752386996"}

{"dft_mag_density": -2.58002419644502e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2275029132469077219532619929152029464205861881309092465348653698598858873578946593341309691140761472108676510523229423773810185275893724848628017564936763", "id": "MD_2275029132469077219532619"}

PO_1002410273567438868738900

10024102735674388687389009245458599979620671627937339959500271102980161180965161554659879154265227555614630680604969227692744263305930872425783706995370048

2025-05-27T14:19:23

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.085748

CO_8982712229818112568650534

8982712229818112568650534606244828772181571218274230165146161629086006543322040435180211006196890246454968718429410521157031549809643301658961135054902469

10712732689742134186001294522785917326529607502280160216214876514942237910903916736876204663841466511527801042819420881060877482810179801373120782243891544

[ [ 5.68476582, 0, 3.480915132682639e-16 ], [ -3.2322000667398686e-16, 5.278583292734284, 3.0475914850000008 ], [ 3.2322000667398686e-16, -5.278583292734284, 3.047591484999999 ] ]

[ [ 4.263574365, -1.7595277642447613, 3.047591485 ], [ 1.4211914549999998, 1.7595277642447613, 3.0475914850000003 ], [ 0, 0, 0 ], [ 2.84238291, 0, 6.09518297 ], [ 1.421191455, -0.7832312798934501, 1.3667731321466867 ], [ 4.263574365, 3.703307451924335, 3.0526798351711015 ], [ 4.263574365, 0.7832312798934508, 4.728409837853313 ], [ 1.4211914550000002, -3.7033074519243345, 3.0425031348288987 ], [ 1.421191455, -0.7920446137023311, 4.733498279452157 ], [ 4.263574365, 0.7920446137023316, 1.3616846905478428 ] ]

[ true, true, true ]

F6Rb2V2

F3RbV

A3BC

[ "F", "Rb", "V" ]

[ 0.6, 0.2, 0.2 ]

[ 37, 37, 23, 23, 9, 9, 9, 9, 9, 9 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003063621" ]

null

data/MD/2564/MD_9040374801821726889462564.json

data/MD/5457/MD_1066229919038731462105457.json

null

{"alex_mp_file_key": "28366", "alex_mp_id": "alex<agm003063621>", "alex_mp_split": "val", "chemical_system": "F-Rb-V", "dft_bulk_modulus": NaN, "hhi_score": 3989.05235454758, "ml_bulk_modulus": 30.085092544555664, "space_group": "P6_3/mmc", "hash": "1066229919038731462105457006625022045558030591274873256512543058151732618351387937571202603587086911373130711354854302101740008306066623283199487924916758", "id": "MD_1066229919038731462105457"}

{"dft_mag_density": 0.032858126810562, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9040374801821726889462564146671914541898395921769889112940710644775343575471879729652494347678036843338037810010588687397328889846359743740557881955782893", "id": "MD_9040374801821726889462564"}

PO_1002472177533872550493346

10024721775338725504933462886828620455431430627211381349820185165597180462183310787440429154444488784961593944985962393476437096786799341921025817880837657

2025-05-27T14:24:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.096299

CO_1008529922062786042010539

10085299220627860420105392042861211406523072872743864422614460380473312002639532846637945254233823498968901084811511730138742108277233066775549598193550682

3314574882655469676843112351603822375707690752021767392473068366143904329942882598366311663371738152825242457355984611519259192792741861279046504777004883

[ [ 6.8071721325273975, 0, 2.248154272644969 ], [ 3.4035860654818997, 6.228595253455355, 1.1240771353311791 ], [ 0, 0, 7.5926377 ] ]

[ [ 8.527139055418317, 4.046703574399194, 4.450807436926162 ], [ 4.904556289651971, 0, 7.598062167943114 ], [ 1.6836191425909794, 2.1818916790561613, 6.514061671049986 ], [ 5.123552989388686, 2.1818916790561613, 3.32673030090047 ], [ 1.9026158428754263, 0, 2.2427298047018547 ], [ 5.087205208620611, 4.046703574399194, 7.638138807075678 ], [ 3.403586031696327, 4.234548041491001, 4.920395974407768 ], [ 6.80717216631297, 1.9940472119643535, 6.0444731335683795 ], [ 3.4035860662636988, 0, 4.920395986322484 ], [ 3.40358606600113, 2.091883681625386, 1.124077135989553 ], [ 6.807172132008167, 4.136711571829968, 2.248154271986595 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Er6Pt2SeTe3

A6B3C2D

[ "Er", "Pt", "Se", "Te" ]

[ 0.5, 0.16666666666666666, 0.08333333333333333, 0.25 ]

[ 68, 68, 68, 68, 68, 68, 52, 52, 52, 78, 78, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004597907" ]

null

data/MD/2521/MD_8463945805086323784642521.json

data/MD/3344/MD_9262086685770392080733344.json

null

{"alex_mp_file_key": "21472", "alex_mp_id": "alex<agm004597907>", "alex_mp_split": "val", "chemical_system": "Er-Pt-Se-Te", "dft_bulk_modulus": NaN, "hhi_score": 4681.958757886091, "ml_bulk_modulus": 72.37329864501953, "space_group": "C2/m", "hash": "9262086685770392080733344970689573392729103620414315536124264864371290288174333249055902467220184279537077442415078402232981893541971800622467976718775853", "id": "MD_9262086685770392080733344"}

{"dft_mag_density": 2.7786306671638767e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8463945805086323784642521133987803564345625788021292243415176008600288512228681650988150670996762519946249962746236047284688108696189605587696206972343148", "id": "MD_8463945805086323784642521"}

PO_1000072488815857522741424

10000724888158575227414248883149140386021768185816588834131116905514239076735365495185460348920069410491707874534363976048335111576649116327785016109605932

2025-05-27T14:13:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.060085

CO_8546747199468213690958735

8546747199468213690958735217826649971366012610123031943399367609394442272882855424990449475585084637079994610734246789641977749886790167400800739227389658

9347469330192280511530396688062300999744050890225266443692329201677597917984191038166662392807109048794398857054468760266705826611849531592608689744069327

[ [ 5.07077683, 0, 3.104955307025031e-16 ], [ -0.1875541032268375, 5.071500794627564, 3.1075214564209006e-16 ], [ 0, 0, 6.64124475 ] ]

[ [ 2.4416113633865812, 2.535750397313782, 1.6755188410281305 ], [ 2.4416113633865812, 2.535750397313782, 4.965725908971871 ], [ 0, 0, 3.320622375 ], [ 0, 0, 0 ], [ 0.7339692994042005, 4.17195693280263, 4.950532932594638 ], [ 3.4489403422737333, 3.600238787398032, 4.399411476216242e-16 ], [ 4.149253427368961, 0.8995438618249346, 4.950532932594638 ], [ 4.149253427368961, 0.8995438618249346, 1.6907118174053628 ], [ 1.4342823844994292, 1.4712620072295315, 1.8130652872296896e-16 ], [ 0.7339692994042005, 4.17195693280263, 1.6907118174053628 ], [ 3.5912721872422315, 3.7437566812351184, 3.3206223750000006 ], [ 1.291950539530931, 1.3277441133924457, 3.320622375 ] ]

[ true, true, true ]

F8MnMoNa2

A8B2CD

[ "F", "Mn", "Mo", "Na" ]

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

[ 11, 11, 25, 42, 9, 9, 9, 9, 9, 9, 9, 9 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004911235" ]

null

data/MD/9475/MD_1293293972845365832099475.json

data/MD/3677/MD_4095520633154229677753677.json

null

{"alex_mp_file_key": "21492", "alex_mp_id": "alex<agm004911235>", "alex_mp_split": "val", "chemical_system": "F-Mn-Mo-Na", "dft_bulk_modulus": NaN, "hhi_score": 2460.5241819330504, "ml_bulk_modulus": 47.57747650146485, "space_group": "Cmmm", "hash": "4095520633154229677753677954800973520740322941426070716687713472204218648335039955463840321326129825528432274928452037640977575758783175499751794539134714", "id": "MD_4095520633154229677753677"}

{"dft_mag_density": 0.0409835789408114, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12932939728453658320994753068611909011505257394957245360575096357259563269984169646979992264793446172471564229906562107111519445121054640751056059176648361", "id": "MD_1293293972845365832099475"}

PO_1000035632799794060153435

10000356327997940601534358317632373837840600458622448662039552482180243137770414770525442056757375466524284887553941449132910685203753706990622247520786672

2025-05-27T14:30:28

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.086489

CO_7944998761865805493681442

7944998761865805493681442543089715159616889972391563562049362817291751115545079292957285826680893405646422257256627312273819023291045071132270707328160636

9054351165710114876725451957966520919987020267296681221212503241138185614292603891176426209218822951945767082433330585393821617305885773417635933702356513

[ [ 8.596803689946597, 0, 2.6686133906385616 ], [ 2.8487958668699047, 10.412158651973215, 1.7601522339349982 ], [ 0, 0, 10.9374047 ] ]

[ [ 6.919824440624657, 1.7259386806445862, 11.417626396286924 ], [ 4.525775116191845, 8.68621997132863, 3.9485439282866355 ], [ 8.790274210728409, 8.562307682494332, 5.39206662734639 ], [ 2.6553253460880932, 1.8498509694788834, 9.97410369722717 ], [ 6.67769029686934, 4.082695806665653, 7.741371790445642 ], [ 8.796361914931941, 5.342816582997299, 9.828732954741675 ], [ 4.767909259947162, 6.329462845307562, 7.624798534127917 ], [ 2.64923764188456, 5.069342068975915, 5.537437369831885 ], [ 7.333555863138829, 0.5719575754225971, 4.290068554081053 ], [ 8.05499854349758, 8.541066045871613, 13.555463066165085 ], [ 4.112043693677673, 9.840201076550617, 11.076101770492507 ], [ 3.3906010133189204, 1.8710926061016009, 1.8107072584084745 ], [ 4.983614446386539, 1.6016826864531872, 8.267402884996464 ], [ 9.483285641921356, 4.14275594905307, 12.547191722213809 ], [ 6.461985110429964, 8.810475965520029, 7.098767439577096 ], [ 1.9623139148951454, 6.269402702920144, 2.818978602359752 ], [ 9.285859203485943, 2.974533717956431, 8.165649228797996 ], [ 5.9610870302964285, 5.620921488092804, 10.136065991211499 ], [ 2.1597403533305584, 7.4376249340167835, 7.200521095775565 ], [ 5.484512526520073, 4.791237163880412, 5.23010433336206 ] ]

[ true, true, true ]

Ag4Dy2I12Rb2

Ag2DyI6Rb

A6B2CD

[ "Ag", "Dy", "I", "Rb" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 37, 37, 66, 66, 47, 47, 47, 47, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004960944" ]

null

data/MD/6102/MD_1039474692849697849756102.json

data/MD/2706/MD_6033527715480391971992706.json

null

{"alex_mp_file_key": "46505", "alex_mp_id": "alex<agm004960944>", "alex_mp_split": "val", "chemical_system": "Ag-Dy-I-Rb", "dft_bulk_modulus": NaN, "hhi_score": 4059.513974268646, "ml_bulk_modulus": 4.602499008178711, "space_group": "C2/c", "hash": "6033527715480391971992706815057599120773673681471388400666487489910612555367179849302714880980459682809659807443491128397086218400000617361814659183200290", "id": "MD_6033527715480391971992706"}

{"dft_mag_density": -0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "10394746928496978497561021625965944148447310141251494299601480578763913080025074837533591437928438640247120756192148829665037565563440226276152515475468254", "id": "MD_1039474692849697849756102"}

PO_1000068638374250529171529

10000686383742505291715298534106797679062612003415794890672902300594630015959183758504652593891321320112580032994466873235437523006056958017925552922712686

2025-07-10T08:46:24

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.085825

CO_1053073476269580578102824

1053073476269580578102824635311144095392607427782333856559163785205733915510931822433605801086283276319239690750925735680050434158513847283335283512064414

8741084050337869081488961811150684224395270038823400251084784101585480807311186009236100492171137395234183103338637124423668393019404572869898695340367717

[ [ 1.4595904744552173, 4.128345288970297, 2.5280848600000003 ], [ 1.4595904744552173, 4.128345288970297, -2.5280848599999994 ], [ -2.919180948910434, 4.128345288970297, 0 ] ]

[ [ 0, 0, 0 ], [ 3.2409419025274767e-16, 6.192517933455444, 7.247630118278891e-16 ], [ 5.551115123125783e-16, 9.288776900183167, 7.771561172376096e-16 ], [ 4.440892098500626e-16, 3.0962589667277234, 1.893615233505841e-15 ] ]

[ true, true, true ]

NdPdPtTb

ABCD

[ "Nd", "Pd", "Pt", "Tb" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 65, 60, 46, 78 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001302938" ]

null

data/MD/3465/MD_4627626620114223638663465.json

null

{"alex_mp_file_key": "52422", "alex_mp_id": "alex<agm001302938>", "alex_mp_split": "val", "chemical_system": "Nd-Pd-Pt-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.3850998225407624e-07, "hhi_score": 5898.151425563654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.65451049804688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "4627626620114223638663465472870883775006165639895853242093364945732600811126527831765796320878026948750489701503894397436377488751132399349784085533955972", "id": "MD_4627626620114223638663465"}

PO_1000068175421851412685680

1000068175421851412685680216165334852229767150960086514718904515413724840273337049411805283846097993722170685202178745917922312672925619695603786388640879

2025-07-10T08:56:17

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.087983

CO_7080730713438823353723802

708073071343882335372380234518307377560853757371996802325795806481682991352019431632511632994737843896974012397602867886706927832185335628059224578670372

7177507310967927172131495232154760925191588305138706640546660482844696722723285903820133107246749005407158777207361310506387998841886171125640838655790806

[ [ 6.61434231, 0, 4.050116569203205e-16 ], [ -4.87812065734405e-16, 7.966575604885242, 4.5995045700000015 ], [ 4.87812065734405e-16, -7.966575604885242, 4.599504569999998 ] ]

[ [ 1.6260402191146838e-16, -2.6555252016284143, 4.59950457 ], [ 3.307171154999999, 2.655525201628414, 4.599504570000001 ], [ -1.626040219114683e-16, 2.6555252016284143, 4.59950457 ], [ 3.307171155, -2.6555252016284148, 4.59950457 ], [ 1.6535855774999995, 2.4977312120672, 1.4420657876503287 ], [ 1.6535855774999995, 5.468844392818042, 6.041570357650329 ], [ 1.6535855774999997, -4.331892567275535e-16, 6.314877564699343 ], [ 4.9607567325, 5.468844392818042, 3.1574387823496735 ], [ 4.960756732499999, 2.4977312120672006, 7.756943352349672 ], [ 4.9607567325, -9.044526470480478e-18, 2.8841315753006564 ], [ 0, 0, 0 ], [ 3.3071711549999994, 0, 9.19900914 ], [ 1.6535855774999997, 5.190295068437132, 2.996618254935766 ], [ 1.6535855775, -5.19029506843713, 2.996618254935763 ], [ 1.6535855774999997, 2.1201669740106106e-16, 3.2057726301284712 ], [ 4.960756732500001, -5.1902950684371305, 6.202390885064235 ], [ 4.960756732499999, 5.190295068437132, 6.2023908850642355 ], [ 4.9607567325, 2.339279391010302e-16, 5.9932365098715294 ] ]

[ true, true, true ]

Al6Mg2Sm10

Al3MgSm5

A5B3C

[ "Al", "Mg", "Sm" ]

[ 0.3333333333333333, 0.1111111111111111, 0.5555555555555556 ]

[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 12, 12, 13, 13, 13, 13, 13, 13 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003567971" ]

null

data/MD/1762/MD_7761542643312129839951762.json

null

{"alex_mp_file_key": "28902", "alex_mp_id": "alex<agm003567971>", "alex_mp_split": "val", "chemical_system": "Al-Mg-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001021155218446, "hhi_score": 2827.9309285234967, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.58794403076172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mcm", "hash": "7761542643312129839951762829875794226390970254943580351615018648926119094610154969449238327969555215964307191486852345440076062161125900530581730514757144", "id": "MD_7761542643312129839951762"}

PO_1000060488080825277837993

1000060488080825277837993565751132949579538375912938680986834711484762230569024783692514347562522745966263830561908641603362361308246157442572623098344765

2025-07-10T08:56:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.038169

CO_7414063750231477554384291

7414063750231477554384291584394821627141041164774685817324986991116129181056648089179110526180595695150167318475891340003293284849844909730869634500204443

8395874120129186608567540540568997352502716335711849504656738973749350404453975612978142205463165645994373626178605544873047525975570759085036757458920134

[ [ -2.6952955850581257, -6.909462492443138, -3.8762963696856128 ], [ -7.416555145437292, 0, -3.8762963696856128 ], [ 0, 0, -9.03323135 ] ]

[ [ -5.055925365247709, -3.454731246221569, -12.909527719685611 ], [ -1.347647792529063, -3.454731246221569, -10.971379534842805 ], [ -3.708277572718646, 0, -10.971379534842805 ], [ 0, 0, 0 ], [ 0, 0, -4.516615675 ], [ -3.708277572718646, 0, -6.454763859842805 ], [ -1.347647792529063, -3.454731246221569, -6.4547638598428065 ], [ -7.4439436740277705, -5.086472395843438, -12.857124893878735 ], [ -2.6679070564676484, -1.8229900965997, -3.9286991954924884 ], [ -2.3762571140769144, -1.623704684702283, -8.9904417230529 ], [ -7.735593616418504, -5.285757807740856, -7.795382366318326 ], [ -6.095117591829239, -1.623704684702283, -10.9341211114745 ], [ -4.01673313866618, -5.285757807740856, -5.851702977896723 ], [ -3.7277509047351645, -5.088295250238194, -10.934121111474502 ], [ -6.384099825760254, -1.8211672422049434, -5.851702977896722 ] ]

[ true, true, true ]

DySe8Tb3Tl3

A8B3C3D

[ "Dy", "Se", "Tb", "Tl" ]

[ 0.06666666666666667, 0.5333333333333333, 0.2, 0.2 ]

[ 65, 65, 65, 66, 81, 81, 81, 34, 34, 34, 34, 34, 34, 34, 34 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004690829" ]

null

data/MD/8440/MD_9328507402386587401848440.json

null

{"alex_mp_file_key": "30146", "alex_mp_id": "alex<agm004690829>", "alex_mp_split": "val", "chemical_system": "Dy-Se-Tb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.389481876147182e-07, "hhi_score": 3804.1502416570574, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.298065185546875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "9328507402386587401848440697884825365672215779173451900997203721031504140247906438663133510791634543589656407616248813168194501828260586173367771590551912", "id": "MD_9328507402386587401848440"}

PO_1000009248155589750762284

10000092481555897507622843300020311348690941105590553027136390314330413114603449045288190149804244759916438560827428202621006309608871813470684070929677187

2025-07-10T09:00:47

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.091795

CO_6133420749468365839964855

6133420749468365839964855187789258988551437368750015569095252337652270122951289588244979791306748770251249279076615262696337291304416824360383069925144504

10893067365109213610791851394577465898359001932747894811654212831020588034349591450291649531239901709005938630734577746210476600087994536704236825558800464

[ [ -1.9254015616462312, -3.716871894003054, -1.1844739400032709 ], [ -4.185965581561749, 0, -1.1844739400032709 ], [ 0, 0, -7.98889944 ] ]

[ [ -3.0640977630004307, -1.8635533733939094, -5.149187741108978 ], [ -2.0326250667310877, -1.2362220767533671, -0.8055429338993026 ], [ -5.606008904858055, -3.4095181074426626, -4.154898612581277 ], [ -4.575683984451878, -2.7828848765125334, -7.796097051750459 ] ]

[ true, true, true ]

PbSe2Sr

A2BC

[ "Pb", "Se", "Sr" ]

[ 0.25, 0.5, 0.25 ]

[ 38, 82, 34, 34 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005111661" ]

null

data/MD/8273/MD_4816645302774931644218273.json

null

{"alex_mp_file_key": "22938", "alex_mp_id": "alex<agm005111661>", "alex_mp_split": "val", "chemical_system": "Pb-Se-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2067.12020144012, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.72323989868164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "4816645302774931644218273617846883828363941827387343188724614374857606771062572037453603881201354132424847526048771389228036419982898832221501240741143589", "id": "MD_4816645302774931644218273"}

PO_1000031458705106967904566

10000314587051069679045667213232040501269053028990127698380344673425544258300307051590557289541109140591527150544791643704748939117549228207306901750467288

2025-07-10T09:08:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.032664

CO_1291022213978878684738450

12910222139788786847384502861257835521897495760280384139012391596424177547532495355944956276323897517160943958369458950433788850468541756566204308885370051

5218136825051872123290412879418141735849166155909080280038659009339168409057869154758014623916434450962090257802674951210966244197475172690294011262654011

[ [ 1.604207967143889, 4.53738532800372, 2.7785697050000002 ], [ 1.604207967143889, 4.53738532800372, -2.7785697049999993 ], [ -3.2084159342877774, 4.53738532800372, 0 ] ]

[ [ 4.209503929555572e-16, 3.4030389960027927, -1.01188821988174e-15 ], [ 0, 0, 0 ], [ -0.8028786876834371, 6.238357027474466, 1.3906266793819377 ], [ 1.6057573753668746, 6.238357027474466, -1.3728194385207698e-15 ], [ -0.8028786876834373, 6.238357027474464, -1.3906266793819388 ], [ 6.415047313644153e-16, 8.509240885598926, -7.066856237456759e-16 ] ]

[ true, true, true ]

AgAu4Na

A4BC

[ "Ag", "Au", "Na" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 11, 47, 79, 79, 79, 79 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001180367" ]

null

data/MD/5814/MD_3177676105057663964555814.json

null

{"alex_mp_file_key": "51970", "alex_mp_id": "alex<agm001180367>", "alex_mp_split": "val", "chemical_system": "Ag-Au-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 2.4721930222428722e-09, "hhi_score": 1034.4525525723482, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 103.72130584716795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "3177676105057663964555814240358402246422282279915839224849118160206591135655803798685464057978103083754073121054778753546078173528769723034805555533793843", "id": "MD_3177676105057663964555814"}

PO_1000283443608032060866255

10002834436080320608662552457151203502566850306419519700784126584061324425531777128639295602894407894130849066212640380118318631802671879287894169111021543

2025-07-10T08:46:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.07392

CO_1239588470237704812949196

12395884702377048129491960423209634640805901939457647918448840663451072595624705260803015551390766308213439947693842287358564319422940048657767638852573197

10648095688078937290475429024968890298416597023663528250279764996863738067049440905264305130799720689790527374246214183723459007532373892272394855482799288

[ [ -4.054132607503078, 0, 1.0899652671170368 ], [ -0.8437215865754588, 6.338984257032359, -3.1382277022800884 ], [ 0.8437215865754588, -6.338984257032359, -4.946440697719911 ] ]

[ [ -2.4288724863964224, -0.7933697740136206, -0.9495379707227648 ], [ -1.6252601211066555, 0.7933697740136199, -6.045165162160198 ], [ -2.4489270970392685, 3.169492128516179, -1.0241312175815256 ], [ -3.154627993867572, 1.7760796196481796, -3.648990108072544 ], [ -0.8995046136355062, -1.77607961964818, -3.345713024810418 ], [ -0.6854961740850316, 5.150217233884058, -2.5497072939098766 ], [ -4.212358019993506, 1.1887670231483, 0.5014448587468245 ], [ -2.905255767595267, -3.352086189700941, -2.7214484787645747 ], [ -0.8077814979881985, 0.789394850545406, -3.004548402953754 ], [ -1.1488768399078113, 3.352086189700941, -4.2732546541183885 ], [ -3.2463511095148796, -0.7893948505454069, -3.990154729929208 ] ]

[ true, true, true ]

Ge4Pt4Y3

A4B4C3

[ "Ge", "Pt", "Y" ]

[ 0.36363636363636365, 0.36363636363636365, 0.2727272727272727 ]

[ 39, 39, 39, 32, 32, 32, 32, 78, 78, 78, 78 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002279188" ]

null

data/MD/5742/MD_7075279468838734717085742.json

null

{"alex_mp_file_key": "15361", "alex_mp_id": "alex<agm002279188>", "alex_mp_split": "val", "chemical_system": "Ge-Pt-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 5.87191818266861e-08, "hhi_score": 6239.909299662821, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 125.7876434326172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "7075279468838734717085742462286400603040622704102763885922065003733176452559146103965017059030721961523754380727598401199769928404064510771671718171595018", "id": "MD_7075279468838734717085742"}

PO_1000201848267428024088359

10002018482674280240883590209561232427319646086865730774235658757717105845667291111658322135339336921377992023144436895919382537964357888199903333737652906

2025-07-10T08:46:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.003105

CO_4073364722092272892122635

4073364722092272892122635748784391841366685381733975506181078888242688366934326326889187395597822546532039432485805762579984311239063559889711711294220364

3298817048958040923116579869233324350245286667429609829173560743350515704801474160998081467980463723220393024210092954153892349295114224686342139509297975

[ [ 3.62391754, 0, 2.2190095078674752e-16 ], [ -3.625148951157067e-16, 5.920317521233121, -2.0856940425776496 ], [ 0, 0, 6.28880032 ] ]

[ [ 0, 0, 0 ], [ 1.81195877, 0, 3.14440016 ], [ -1.8125744755785336e-16, 2.9601587606165607, 2.101553138711175 ], [ 1.8119587699999997, 2.9601587606165607, -1.0428470212888248 ], [ 1.81195877, 1.5386448781203996, 1.1679213288617996 ], [ 1.8119587699999997, 4.381672643112721, 3.035184948560551 ], [ -8.921126878813056e-17, 1.4569305835812076, 4.085126180964916 ], [ -2.733036263275762e-16, 4.463386937651914, 0.11798009645743542 ] ]

[ true, true, true ]

Ce2LaN4Nd

A4B2CD

[ "Ce", "La", "N", "Nd" ]

[ 0.25, 0.125, 0.5, 0.125 ]

[ 57, 58, 58, 60, 7, 7, 7, 7 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004847838" ]

null

data/MD/5248/MD_1103136618881373802395248.json

null

{"alex_mp_file_key": "21772", "alex_mp_id": "alex<agm004847838>", "alex_mp_split": "val", "chemical_system": "Ce-La-N-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011173500575229, "hhi_score": 2864.82369156515, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 113.67794799804688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "11031366188813738023952486951890620697014734124589009632813750592564747323290610576620785900206253272483782739560393849116617310161109617274913799025333458", "id": "MD_1103136618881373802395248"}

PO_1000260351137403248907228

10002603511374032489072281233731711610426266989575875641828169050136898362629579428117753008665958270626319680990758030009312241671754672071225559350501823

2025-07-10T08:46:24

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.046105

CO_1151751082511186629377491

11517510825111866293774916156830658645805389659739776052858811106236702887161485060031273335155865631061351830801259660613279797953734908949340688181754264

9586273311366163687472544880516741247033098188187947377980376975948616635496354685127483070392534512324118123516082762834280499475040593219775820971323485

[ [ 4.968771241741855, 0, 0.09126684847686053 ], [ 0.06707051006088867, 5.3143017547529325, 2.042066018196037 ], [ 0, 0, 5.69353451 ] ]

[ [ 0, 0, 0 ], [ 3.1966258610367526, 3.693912214122303, 5.434789738137066 ], [ 1.8392158907659912, 1.6203895406306292, 2.3920776385358313 ], [ 1.5267997213944682, 4.602350913258718, 6.72624858341867 ], [ 0.8801938883442194, 1.6870181303110197, 5.826889660093012 ], [ 0.9197215688273355, 4.818976148254167, 3.674914377555847 ], [ 3.509042030408276, 0.7119508414942148, 1.1006187932542277 ], [ 4.155647863458524, 3.627283624441913, 1.9999777165798855 ], [ 4.116120182975408, 0.49532560649876506, 4.151952999117051 ] ]

[ true, true, true ]

F6Ga2Ti

A6B2C

[ "F", "Ga", "Ti" ]

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ 22, 31, 31, 9, 9, 9, 9, 9, 9 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002271028" ]

null

data/MD/7637/MD_9777826946541897550447637.json

null

{"alex_mp_file_key": "48374", "alex_mp_id": "alex<agm002271028>", "alex_mp_split": "val", "chemical_system": "F-Ga-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 1701.010330917612, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.107337951660156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9777826946541897550447637396326662286860501475826637936758992382854066462187316904111801861513172419943824294907068662398660558432427468505563667657217579", "id": "MD_9777826946541897550447637"}

PO_1000289851398934757807488

10002898513989347578074886553201096352465430762069595888581498462768239330604839306376924324261233812850410462092800331599132782138433632215491665247203530

2025-07-10T08:51:19

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

CO_1074471436890411214983683

10744714368904112149836836131375581538661177091688882772603574214212005589927199753968997410035802285334650453141454315563619904692723169778583358069245216

9412715508082336119590956710439847959664621322652004997943070380192519060403499768238316797661807234424160181139592332965714765803594980831971619063754241

[ [ -4.554501255394414, 0, -2.1125257979297998 ], [ -2.2772506290862866, -4.735358856862391, -1.0562628999795503 ], [ -4.554501255394414, 0, 3.8533769520702 ] ]

[ [ -5.222105104906521, 0, -0.673204820140853 ], [ -3.886897405882307, 0, 2.4140559742812537 ], [ -4.554501256088954, -2.3676794284311957, 0.8704255765628748 ], [ -10.247627825331971, -2.3676794284311957, 1.2127197041506252 ], [ -2.277250627697207, 0, -1.0562628989648999 ], [ -7.970377197634765, -2.3676794284311957, 2.268982603115525 ], [ -6.831751883786161, -2.3676794284311957, -0.18583732240202533 ], [ -6.219679655917543, -1.4535698271110966, 1.4775165680945563 ], [ -5.166573483957572, -3.281789029751295, -0.7929283139337073 ], [ -2.8893228557240715, -1.4535698271110966, 0.26333458542292726 ], [ -8.496930284151043, -3.281789029751295, 0.42125366873792275 ] ]

[ true, true, true ]

B4Fe5Y2

A5B4C2

[ "B", "Fe", "Y" ]

[ 0.36363636363636365, 0.45454545454545453, 0.18181818181818182 ]

[ 39, 39, 26, 26, 26, 26, 26, 5, 5, 5, 5 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002254813" ]

null

data/MD/1531/MD_8996523869612197807391531.json

null

{"alex_mp_file_key": "38434", "alex_mp_id": "alex<agm002254813>", "alex_mp_split": "val", "chemical_system": "B-Fe-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0294089193241429, "hhi_score": 1878.3723217785537, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 154.1607208251953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "8996523869612197807391531207554325464432653796312426040906485473996611468612471178283391694811162802456112561534795767507193189751878104484911385551942970", "id": "MD_8996523869612197807391531"}

PO_1000296469802704563901505

10002964698027045639015057171262661063947400259149661930661264284584779345822441815320962756583510414541776153372677667526207631011720639268640931586261111

2025-07-10T08:56:18

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.054952

CO_2722209374111952802626965

2722209374111952802626965061833549103497431300400250015771719308093441522971102061193843534023479645682299654984788727211048880882148699338554706770489015

5349797796354834694639658810445383124172207745508023633240723083278053742114397859838993911499174047636101679936664324289245548825428702103990901447403069

[ [ -1.8584283150000005, -3.218892263804618, -4.551836574819118e-16 ], [ -1.8584283149999996, 3.218892263804618, 2.275918287409559e-16 ], [ 0, 0, -7.06012823 ] ]

[ [ 0, 0, -6.882448877488165 ], [ -1.8584283150000005, 1.072964087934872, -5.579404782872091 ], [ -1.8584283150000005, -1.072964087934873, -1.658402729038464 ] ]

[ true, true, true ]

AsBrS

ABC

[ "As", "Br", "S" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 33, 16, 35 ]

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002237677" ]

null

data/MD/1704/MD_2298247033856457237911704.json

null

{"alex_mp_file_key": "50628", "alex_mp_id": "alex<agm002237677>", "alex_mp_split": "val", "chemical_system": "As-Br-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4725.165417629351, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.33104705810547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3m1", "hash": "2298247033856457237911704898386250885988281664209684396550552635129490709272889586742880433991987604104665977416196610155403991972182768422978200416826067", "id": "MD_2298247033856457237911704"}

PO_1000224533471105293425802

10002245334711052934258028892281040918262912386215689419671953636571580560751336489052257220968781184521253498350807689486291293231796598400664595366335227

2025-07-10T08:56:19

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.035144

CO_1170171068251230886881126

11701710682512308868811264258893884901211121680652998611988251780083123603478820128719827788821503664477100975914542150085798197533220072266660478710894967

10158726918152444132574061181668504705421389885234084980418801202594655407523121891257603254171493359765721149727761348212509939718102218305715149262101799

[ [ 0.4536192597813115, -4.057052295480076, 1.3608177436096516 ], [ 4.082333127159602, 0, -1.3608177436096516 ], [ -0.4536192597813115, 4.057052295480076, 5.442910676390348 ] ]

[ [ 0, 0, 0 ], [ 2.6377618404726046, -1.6150904890366533, 1.1093243058582987 ], [ 1.4445712866869975, 1.6150904890366538, 4.33358637053205 ], [ 1.1339880967352285, -1.0142630738700196, 3.40186421 ], [ 2.9483450304243735, 1.0142630738700191, 2.0410464663903487 ] ]

[ true, true, true ]

CaCd2Zn2

A2B2C

[ "Ca", "Cd", "Zn" ]

[ 0.2, 0.4, 0.4 ]

[ 20, 30, 30, 48, 48 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002915699" ]

null

data/MD/3739/MD_3925272918535614390033739.json

null

{"alex_mp_file_key": "32561", "alex_mp_id": "alex<agm002915699>", "alex_mp_split": "val", "chemical_system": "Ca-Cd-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7837337912134578e-07, "hhi_score": 1518.6061791477769, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.92242431640625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "3925272918535614390033739377382047027724814455446606918831107284566892609520264770716378723077775684202688180848485171694037661502112628614713215481094918", "id": "MD_3925272918535614390033739"}

PO_1000279943496761544776693

10002799434967615447766936295247315154143312251947948870901120264636173616448228315261165616072177592117325810693618586505363893852967271319287393961405172

2025-07-10T09:00:49

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.035734

CO_7821811430592625512092279

7821811430592625512092279982350315245132888514011475864776285098800939997503370522334404010944892798010913077093051783066908767898563913552352320789232381

9957468348107623659650818429870144104530273016868589122242404485650320319759680420120676647136673098388217533987715183938647425408960673803673420342405465

[ [ -2.394560710625258, -6.387034322081288, -3.7230093225215897 ], [ -6.8211530131140234, 0, -3.7230093225215897 ], [ 0, 0, -8.11023041 ] ]

[ [ 0, 0, 0 ], [ -4.6078568618696405, -3.193517161040644, -3.7230093225215897 ], [ -3.4105765065570117, 0, -1.861504661260795 ], [ -8.018433368426653, -3.193517161040644, -5.584513983782385 ], [ -4.6078568618696405, -3.193517161040644, -7.778124527521589 ], [ -8.018433368426653, -3.193517161040644, -9.639629188782385 ], [ -3.4105765065570117, 0, -5.9166198662607945 ], [ 0, 0, -4.055115205 ], [ -5.826088588999671, -1.6392934188102823, -9.660942954459099 ], [ -3.5802079376892846, -4.879826050458512, -9.660942954459099 ], [ -2.2365714244279715, -1.5500761937526324, -4.012471072654859 ], [ -2.365301029420886, -1.6392934188102823, -7.772032923734477 ], [ -6.850412694318396, -4.747740903271006, -7.784216131308702 ], [ -6.97914229931131, -4.836958128328655, -11.54377798238832 ], [ -5.635505786049997, -1.507208271622776, -5.89530610058408 ], [ -3.38962513473961, -4.747740903271006, -5.89530610058408 ] ]

[ true, true, true ]

CdNa4S8Sn3

A8B4C3D

[ "Cd", "Na", "S", "Sn" ]

[ 0.0625, 0.25, 0.5, 0.1875 ]

[ 11, 11, 11, 11, 48, 50, 50, 50, 16, 16, 16, 16, 16, 16, 16, 16 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004719414" ]

null

data/MD/4019/MD_1077410008605299946734019.json

null

{"alex_mp_file_key": "27589", "alex_mp_id": "alex<agm004719414>", "alex_mp_split": "val", "chemical_system": "Cd-Na-S-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -7.100851445613262e-07, "hhi_score": 1246.5322053651516, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.15153121948242, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10774100086052999467340192674269206454840233471651977295018068612399119907260969399278396367334885113401810634609193091160555670587047705395823077337615620", "id": "MD_1077410008605299946734019"}

PO_1000236292655638477433528

10002362926556384774335282143835753536310595391661795383782034002121133391813472445447759614344434492684551084882066946360135881764414080865138181204603908

2025-05-27T14:01:06

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.034385

CO_4151915444284348125230099

4151915444284348125230099952390302456298303906404386166752841927056566822115694756076137509367088219199772936042902684134433284792388685695918631650172870

7159339541598091833278549766617955487892832290708884854206485208878324403664203745374513239755305909221945944689720688140944411623849189197676472177551070

[ [ 3.1343061368517025, -5.296466780862797, 0.5320313321347928 ], [ -6.154383423243092, 0, 0.5320313321347928 ], [ 0, 0, -11.80047626 ] ]

[ [ 0, 0, 0 ], [ 1.5830030222892264, -4.411904393437579, -5.3682067978652075 ], [ -4.6030803086806165, -0.8845623874252179, -5.3682067978652075 ], [ -1.510038643195695, -2.6482333904313986, -5.3682067978652075 ], [ 0.03819336026866889, -3.5311756945976858, -11.268425054721515 ], [ -3.05838345661363, -1.7654889269542653, -11.268425054721515 ], [ -2.310052546508348, -0.44295580468648726, -2.6773058888965235 ], [ -0.7561488003021855, -1.3260975208270738, -8.592010503712892 ], [ -0.7100247398830419, -4.8535109761763096, -8.059107706833892 ], [ 0.7952561339572177, -2.213621533582147, -2.6773058888965235 ], [ -2.2639284860892053, -3.970369260035723, -2.144403092017523 ], [ -3.8153334203486073, -3.08284524728065, -8.059107706833892 ] ]

[ true, true, true ]

Dy2Ho6PrSm3

A6B3C2D

[ "Dy", "Ho", "Pr", "Sm" ]

[ 0.16666666666666666, 0.5, 0.08333333333333333, 0.25 ]

[ 59, 62, 62, 62, 66, 66, 67, 67, 67, 67, 67, 67 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004658473" ]

null

data/MD/4778/MD_2260386674640074506104778.json

data/MD/7109/MD_5028745319904225140507109.json

null

{"alex_mp_file_key": "25813", "alex_mp_id": "alex<agm004658473>", "alex_mp_split": "val", "chemical_system": "Dy-Ho-Pr-Sm", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 43.47593307495117, "space_group": "C2/m", "hash": "5028745319904225140507109878160283318163231615729055757642975072298316665686183760047136689461751806880535007097573980642829707133435022232922173415978402", "id": "MD_5028745319904225140507109"}

{"dft_mag_density": -3.1582922948482035e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2260386674640074506104778827229051602140054653466723787317237955874254366391785517540905177378600886935683348867819052126477775834263749790777055733788188", "id": "MD_2260386674640074506104778"}

PO_1000274708607226450238173

10002747086072264502381734029325551779748010234714265394298160793616382075746649854565565181082546533614101610131005914869582567731855450078721839289004287

2025-05-27T14:13:49

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.070565

CO_4930074243889520614379073

4930074243889520614379073286503955022175564674923195829907735384540634213834053261308900672776837301834172359729139470698991217585936256562490150779457941

11635080252746890431257572116314100836701932581095925226763757463299326926824810754036403783615583047516138710977445647410296258568041374907087472349613311

[ [ -2.1910450750000003, -3.795001391573561, -5.366512675772645e-16 ], [ -2.1910450749999995, 3.795001391573561, 2.6832563378863225e-16 ], [ 0, 0, -12.65243528 ] ]

[ [ 0, 0, -3.16310882 ], [ 0, 0, -9.489326460000001 ], [ -2.191045075, 1.2650004638578545, -4.866891321876324 ], [ -2.191045075, -1.2650004638578543, -7.785543958123678 ], [ -2.191045075, -1.2650004638578543, -11.193108961876323 ], [ -2.191045075, 1.2650004638578545, -1.4593263181236784 ], [ 0, 0, -6.32621764 ], [ 0, 0, 0 ], [ -2.191045075, 1.2650004638578545, -7.521222565310961 ], [ -2.191045075, -1.2650004638578543, -1.1950049253109616 ], [ -2.191045075, 1.2650004638578545, -11.45743035468904 ], [ -2.191045075, -1.2650004638578543, -5.131212714689039 ] ]

[ true, true, true ]

Ge4Ho2Pd6

Ge2HoPd3

A3B2C

[ "Ge", "Ho", "Pd" ]

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ 67, 67, 32, 32, 32, 32, 46, 46, 46, 46, 46, 46 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm002278427" ]

null

data/MD/3463/MD_4382733094313437969213463.json

data/MD/6885/MD_9706199436963684565656885.json

null

{"alex_mp_file_key": "7188", "alex_mp_id": "alex<agm002278427>", "alex_mp_split": "val", "chemical_system": "Ge-Ho-Pd", "dft_bulk_modulus": NaN, "hhi_score": 5308.266149863904, "ml_bulk_modulus": 118.77111053466795, "space_group": "P6_3/mmc", "hash": "9706199436963684565656885349925621905715548175039044479494471060598195791814614748145908171288965864980223726036233531546766046493540478906340355201607025", "id": "MD_9706199436963684565656885"}

{"dft_mag_density": -5.379960107038068e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "4382733094313437969213463422086509286296008881643839795742040642145711335279356195230704234065813269550664487149734124550621601950692140321545303599464506", "id": "MD_4382733094313437969213463"}

PO_1000264048169176972835557

10002640481691769728355572528478944606120102174139718450574031847226169999882080634021773148586725298740131829083243631834345329211997335253266634110834053

2025-05-27T14:19:22

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0

CO_5940448297188314910815810

5940448297188314910815810921495871108892455813983225935491403829725611581724882983037134333097656717576280243777537450522648666299665912970333937905764077

11382399436255419872484412031604635858269871851114830748822077472024823566072750987026038058188259536154026237735522130504092905413033280569376546268175898

[ [ 3.4434810532127593, -5.385771209438972, 1.105122913074666 ], [ -6.392502896695236, 0, 1.105122913074666 ], [ 0, 0, -6.51979356 ] ]

[ [ 0.1639908909959156, -3.5900602986387327, 1.105122913074666 ], [ -3.113012734478392, -1.7957109108002394, 1.105122913074666 ], [ 1.7936073676319193, -4.482369756135932, -2.1547738669253347 ], [ -4.742629211114396, -0.9034014533030397, -2.1547738669253347 ], [ -1.4745109217412375, -2.692885604719486, -2.1547738669253342 ], [ 0, 0, 0 ], [ -1.7575051991392692, -0.33053388107661297, -0.7921188710328901 ], [ -0.5398006363575327, -0.9858328898296989, -4.916869011534323 ], [ -1.191516644343207, -5.055237328362359, -3.5174288628177783 ], [ 0.6682446707878438, -1.6587725074598925, -0.79211887103289 ], [ -2.4092212071249435, -4.399938319609273, 0.6073212776836546 ], [ -3.6172665142703195, -3.7269987019790793, -3.5174288628177783 ] ]

[ true, true, true ]

IrK2O6Rb3

A6B3C2D

[ "Ir", "K", "O", "Rb" ]

[ 0.08333333333333333, 0.16666666666666666, 0.5, 0.25 ]

[ 19, 19, 37, 37, 37, 77, 8, 8, 8, 8, 8, 8 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004624524" ]

null

data/MD/3696/MD_2960329560071659356253696.json

data/MD/3180/MD_5511944187715927179073180.json

null

{"alex_mp_file_key": "32405", "alex_mp_id": "alex<agm004624524>", "alex_mp_split": "val", "chemical_system": "Ir-K-O-Rb", "dft_bulk_modulus": NaN, "hhi_score": 6259.673956918717, "ml_bulk_modulus": 42.77791595458984, "space_group": "C2/m", "hash": "5511944187715927179073180995901557754735308044645468449051382727098058063800491716730396497617432637614594046120616033461491219758687940063260071755986634", "id": "MD_5511944187715927179073180"}

{"dft_mag_density": 0.0088654572540479, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "29603295600716593562536966959667675246512240493218049840924580078409316495460812928710981523267080448883232301761618995834908180541053565807897163353679", "id": "MD_2960329560071659356253696"}

PO_1000276300654008252209758

10002763006540082522097581176445340340650876506675979139833788647415744293200154210123221701395860498614593890381287558226118881303549859491196641780472686

2025-05-27T14:24:50

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.053557

CO_6596488404526524590670034

6596488404526524590670034873706244779126799550832075591337272277035124744416665063027955158166699612767407437375111554245783210331251183658535312763012847

13353255683707735241794315136353235042863455465167192861538876406574976267829708065386413396061401594563338261711745783059593630989389872530315183976397974

[ [ 4.97633036, 0, 3.047123523436898e-16 ], [ -2.4881651804893674, 5.626817525380265, -1.7493765424441692 ], [ 0, 0, 9.48311083 ] ]

[ [ 2.4881651798661832, 1.5386459374524504, 5.990567665844028 ], [ 0, 0, 0 ], [ -3.555504585876886e-10, 4.088171587927814, 1.7431666217118018 ], [ 2.488165179784711, 2.4754259779472805, -0.16488004225613218 ], [ -2.740780600383802e-10, 3.1513915474329837, 7.898614329811962 ], [ 2.4881651547235117, 4.539893567960672, 4.100990343277054 ], [ 2.4787121498014114e-8, 1.0869239574195928, 3.6327439442787766 ], [ 2.488165204717495, 1.8874996773861614, 2.554726761813708 ], [ -2.5206861965813563e-8, 3.7393178479941027, 5.179007525742122 ] ]

[ true, true, true ]

Ga2In4Sr3

A4B3C2

[ "Ga", "In", "Sr" ]

[ 0.2222222222222222, 0.4444444444444444, 0.3333333333333333 ]

[ 38, 38, 38, 49, 49, 49, 49, 31, 31 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003339541" ]

null

data/MD/5339/MD_8428539652216984657455339.json

data/MD/9501/MD_1122802996755915804859501.json

null

{"alex_mp_file_key": "38286", "alex_mp_id": "alex<agm003339541>", "alex_mp_split": "val", "chemical_system": "Ga-In-Sr", "dft_bulk_modulus": NaN, "hhi_score": 2288.906401974052, "ml_bulk_modulus": 35.9700927734375, "space_group": "C2/m", "hash": "11228029967559158048595015508719676754021368916630243002365676389119272715495415045294975732811924050901226221378355041981313457411895646483869927283759321", "id": "MD_1122802996755915804859501"}

{"dft_mag_density": -1.1297917344228605e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8428539652216984657455339113429537092855694184218860941710113631901736408739885541614723398852693832568518572029596336050614492862664474403452631149697319", "id": "MD_8428539652216984657455339"}

PO_1000226481035513896182448

10002264810355138961824483146198084595071182042985043800509916551991051267274010682589407710345829130671704765678200295509678359221407424925969129852184970

2025-05-27T14:24:51

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.080411

CO_2334032833862736552147200

2334032833862736552147200614666981819822704937706094872392798295715426140282732693466594252843059833116229669718809889281815356110240305531591628673722649

4692661066170725350179145138954567998935854326767660985223996540977378822969963502800864565599664687532096309237466673162029402803168364263906604260893971

[ [ -2.3982956350000006, -4.153969891390664, -5.874130145623638e-16 ], [ -2.3982956349999998, 4.153969891390664, 2.937065072811819e-16 ], [ 0, 0, -16.23001526 ] ]

[ [ 0, 0, -11.627793180837774 ], [ 0, 0, 0 ], [ 0, 0, -4.602222079162222 ], [ -2.398295635, 1.3846566304635548, -13.936528756987729 ], [ -2.398295635, -1.3846566304635548, -2.293486503012269 ], [ -2.398295635, 1.3846566304635548, -7.065280755411889 ], [ -2.398295635, -1.3846566304635548, -9.16473450458811 ], [ -2.398295635, 1.3846566304635548, -2.1912223129600767 ], [ -2.398295635, -1.3846566304635548, -14.038792947039921 ], [ -2.398295635, 1.3846566304635548, -9.786334513337106 ], [ -2.398295635, -1.3846566304635548, -6.443680746662892 ] ]

[ true, true, true ]

Ba3Cd2In2Pd4

A4B3C2D2

[ "Ba", "Cd", "In", "Pd" ]

[ 0.2727272727272727, 0.18181818181818182, 0.18181818181818182, 0.36363636363636365 ]

[ 56, 56, 56, 48, 48, 49, 49, 46, 46, 46, 46 ]

11

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004488146" ]

null

data/MD/4264/MD_5959424497263893039854264.json

data/MD/5611/MD_1001521378358981705635611.json

null

{"alex_mp_file_key": "56788", "alex_mp_id": "alex<agm004488146>", "alex_mp_split": "val", "chemical_system": "Ba-Cd-In-Pd", "dft_bulk_modulus": NaN, "hhi_score": 3950.5160902362713, "ml_bulk_modulus": 46.07364273071289, "space_group": "P-3m1", "hash": "10015213783589817056356119270775326519917852287741719031884470131865288377742270340823009367545588480507590834294349636762728300764712976194765071960136609", "id": "MD_1001521378358981705635611"}

{"dft_mag_density": 4.440051802167492e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "5959424497263893039854264504597222058427245036403183907108025553873715758991165845550962773081387035814755322857453702071859777995907786775814186354089932", "id": "MD_5959424497263893039854264"}

PO_1000243464337702927303920

10002434643377029273039205466662706028244090668024181002914568821720925192530884030264627348269247911380315844148930217632558883463689696607602574694486304

2025-05-27T14:30:28

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.036656

CO_5622970831294246584608751

5622970831294246584608751907249176449908654112118769964747667324855856489643631213245050625187977142165066908682803481072661667499362774587940869692217135

539183540022239781972059620390518046071026368521068820665198255201117032272480482688654589941989117475842944311472234721900127670930199138289611001665766

[ [ 4.55965312, 0, 2.7919822993151214e-16 ], [ -2.7919822993151214e-16, 4.55965312, 2.7919822993151214e-16 ], [ 0, 0, 10.56191665 ] ]

[ [ 2.27982656, 2.27982656, 5.280958325 ], [ 2.27982656, 0, 2.5419090191722105 ], [ -1.3959911496575607e-16, 2.27982656, 8.020007630827791 ], [ 0, 0, 5.280958325 ], [ 2.27982656, 0, 9.132809267926794 ], [ -1.3959911496575607e-16, 2.27982656, 1.4291073820732074 ], [ 2.27982656, 2.27982656, 2.7919822993151214e-16 ], [ 0, 0, 0 ], [ 2.27982656, 0, 6.554978853370434 ], [ -1.3959911496575607e-16, 2.27982656, 4.0069377966295665 ] ]

[ true, true, true ]

LiPr2Pt4Sb3

A4B3C2D

[ "Li", "Pr", "Pt", "Sb" ]

[ 0.1, 0.2, 0.4, 0.3 ]

[ 3, 59, 59, 51, 51, 51, 78, 78, 78, 78 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm004518791" ]

null

data/MD/0620/MD_6294835718420499656750620.json

data/MD/9670/MD_8449545734759182438389670.json

null

{"alex_mp_file_key": "51605", "alex_mp_id": "alex<agm004518791>", "alex_mp_split": "val", "chemical_system": "Li-Pr-Pt-Sb", "dft_bulk_modulus": NaN, "hhi_score": 6445.878263265402, "ml_bulk_modulus": 104.22868347167967, "space_group": "P-4m2", "hash": "8449545734759182438389670275018623096242772525003427815921332384574175449699625423319441354863543204055577294802795308690951961670837183657674377908555887", "id": "MD_8449545734759182438389670"}

{"dft_mag_density": 3.646666315370243e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "6294835718420499656750620840023942838879503987136521409744828350517026776968335637220748271845738608527481037699954114996948723586083782725288273645422645", "id": "MD_6294835718420499656750620"}

PO_1000214278889965570758246

10002142788899655707582467746675902954012315916980966384169730562572312650868488539320500822601903373414581157143807726474474237202953649220856347362974055

2025-05-27T14:36:20

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.021315

CO_3671172911453847509520089

3671172911453847509520089365483304454549124114271435149325108581100844176973158246343928178319104952153283390340483936372214662863187270871081009438523101

13145430246952352888135928770462743230837930198265118654255226433726504945710045018028121663153288669075660579161336729557042691836171512990359198558893915

[ [ 4.91138861, 0, 3.0073581703026345e-16 ], [ -3.1262997625407665e-16, 5.105634971189111, 2.947739725000001 ], [ 3.1262997625407665e-16, -5.105634971189111, 2.947739724999999 ] ]

[ [ -5.316485959844378e-17, 0.8682480472812113, 4.3916297185364765 ], [ -5.3164859598443777e-17, 0.8682480472812119, 1.503849790418318 ], [ -2.0630025393088926e-16, 3.369138825570337, 2.9477397544773978 ], [ 2.455694305, -0.8753630048953117, 1.5161731995448446 ], [ 2.4556943050000006, -0.8753630048953117, 4.379306250455154 ], [ 2.4556943050000006, -3.3549089613984857, 2.947739724999999 ], [ 1.0420999208469224e-16, -1.7018783237297037, 2.947739725 ], [ 2.455694305, 1.7018783237297035, 2.9477397250000004 ] ]

[ true, true, true ]

HgInLi6

A6BC

[ "Hg", "In", "Li" ]

[ 0.125, 0.125, 0.75 ]

[ 3, 3, 3, 3, 3, 3, 49, 80 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm003772177" ]

null

data/MD/4848/MD_1172711482829058676484848.json

data/MD/3039/MD_3108983547906955550063039.json

null

{"alex_mp_file_key": "12141", "alex_mp_id": "alex<agm003772177>", "alex_mp_split": "val", "chemical_system": "Hg-In-Li", "dft_bulk_modulus": NaN, "hhi_score": 2874.574154049528, "ml_bulk_modulus": 26.309499740600582, "space_group": "P-6m2", "hash": "3108983547906955550063039720567170020102544076032217148843938243544633627346463693482628415279096862979234580137660401792761902235699475308539803653585789", "id": "MD_3108983547906955550063039"}

{"dft_mag_density": 1.3930906428916536e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11727114828290586764848485960096524091179797942424871292171185291646443710922235428582820246883117132927743992822424215349513326898956056454825600034860087", "id": "MD_1172711482829058676484848"}

PO_1000117215079924318674281

1000117215079924318674281598550572705745534677992210814743167787571094168031439860172386195872199139769483441476705043629258232558171364411963113738275878

2025-05-27T14:01:05

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.062594

CO_1241212201607905362813189

12412122016079053628131894951143003261314332350010041579468725592372830086698806731768809535200656965949416714777125191571838716303060539707698009359040090

6031451660818490301718076783079597209770107007405255358694736798722592648745467981193245802167149776962080529886353224704563062573749020361121722261524221

[ [ 4.58124226, 0, 2.8052018349137934e-16 ], [ -2.290621133457319, 10.187937060265014, 6.394046382007662e-16 ], [ 0, 0, 14.136541 ] ]

[ [ 2.2906211274276242, 7.580210276858049, 11.54960856404826 ], [ 2.209533514957793e-8, 2.3894684682981255, 9.74242299070977 ], [ -8.849430724710313e-10, 2.6077267834069655, 4.48133806404826 ], [ 2.2906211044473457, 7.798468591966889, 2.6741524907097705 ], [ 2.2906211050602314, 5.992433835972036, 7.307123758582561 ], [ 2.1482449639019494e-8, 4.1955032242929775, 0.23885325858256032 ], [ 2.2906211066990605, 1.1631762331302418, 13.2967018220769 ], [ 1.9843620829568104e-8, 9.024760827134772, 6.228431322076901 ], [ -2.535117849281995e-8, 7.204764114675051, 0.09602528205070054 ], [ 2.290621151554482, 3.9832385744360623, 12.263284485431939 ], [ -3.435028839088757e-9, 10.122251762380143, 10.814483269005281 ], [ -2.015734594245669e-9, 5.93991328847707, 9.36362165172787 ], [ 2.290621126928866, 9.049936544042504, 7.897518722771311 ], [ 2.2906211518938586, 2.983172945589964, 7.1642957820507 ], [ -2.5011801950938272e-8, 6.204698485828953, 5.195013985431941 ], [ 2.290621129977709, 0.06568529788487024, 3.7462127690052798 ], [ 2.290621128558415, 4.2480237717879445, 2.2953511517278704 ], [ -3.861852912514877e-10, 1.138000516222509, 0.82924822277131 ] ]

[ true, true, true ]

Ba4Cd2Er2Te10

Ba2CdErTe5

A5B2CD

[ "Ba", "Cd", "Er", "Te" ]

[ 0.2222222222222222, 0.1111111111111111, 0.1111111111111111, 0.5555555555555556 ]

[ 56, 56, 56, 56, 68, 68, 48, 48, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm005154778" ]

null

data/MD/5110/MD_1655039935736126197945110.json

data/MD/9798/MD_2709191128533159365899798.json

null

{"alex_mp_file_key": "63159", "alex_mp_id": "alex<agm005154778>", "alex_mp_split": "val", "chemical_system": "Ba-Cd-Er-Te", "dft_bulk_modulus": NaN, "hhi_score": 3709.17753899108, "ml_bulk_modulus": 26.19801139831543, "space_group": "Cmc2_1", "hash": "2709191128533159365899798537457022033374323351704959209698603790838898085508245735311597951437747593117395372994735775297572089713873250971296861721988467", "id": "MD_2709191128533159365899798"}

{"dft_mag_density": 0.0001247284513057, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1655039935736126197945110276957597264564115458936043797024292525686896114220734307725785608484846451998401794624844913703582656514343207606383386034618446", "id": "MD_1655039935736126197945110"}

PO_1000164693540784721395589

10001646935407847213955896148895387155302819980430801372612083121904345797330976731048345140288150622779092462609037988819809340662360324174510388744441563

2025-05-27T14:01:05

DS_2dgg8tui3p9x_0

1

VASP

PBE

null

0.003341

CO_9098879297111514297041522

9098879297111514297041522024452406015184189650405269478953084718102882844839345306636198000251707528475283275991816804538662356833701657550974929898124385

12867527011080918615342508257137855559714925262645052417449491928854868668815448776926419557417919689648385513198729432224513461222364326750554289160087146

[ [ 4.82874024, 0, 2.956750639415011e-16 ], [ -2.957053684388694e-16, 4.82923515, 2.957053684388694e-16 ], [ 0, 0, 4.82923515 ] ]

[ [ 2.41437012, 2.414617575, 2.4146175750000003 ], [ -1.478526842194347e-16, 2.414617575, 1.478526842194347e-16 ], [ 0, 0, 2.414617575 ], [ 2.41437012, 0, 1.4783753197075056e-16 ] ]

[ true, true, true ]

DyHo2In

A2BC

[ "Dy", "Ho", "In" ]

[ 0.25, 0.5, 0.25 ]

[ 66, 67, 67, 49 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_val_agm001209424" ]

null

data/MD/8158/MD_4613550723059385670938158.json

data/MD/2871/MD_2253713113250071199652871.json

null

{"alex_mp_file_key": "34095", "alex_mp_id": "alex<agm001209424>", "alex_mp_split": "val", "chemical_system": "Dy-Ho-In", "dft_bulk_modulus": NaN, "hhi_score": 2891.989059430681, "ml_bulk_modulus": 51.62541580200195, "space_group": "P4/mmm", "hash": "2253713113250071199652871455506943090940629517700804664226742911079800493512928617824895026558960964761208769533340041598633222638952311611819551729743989", "id": "MD_2253713113250071199652871"}

{"dft_mag_density": 0.0067521499400999, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "4613550723059385670938158949858190175213491246722863395645168617362189775885640919365133215133345401738507649576343393546312851581509950375859883462945415", "id": "MD_4613550723059385670938158"}