colabfit/AlNiTi_CMS_2019 · Datasets at Hugging Face

PO_1001553628309682549967782

10015536283096825499677821064674998614420437800661111338890287919201600768878838232912201783478276875886504858412200669821261259352284535098375237832803141

2025-04-16T17:18:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.674478

[ [ -0.001256, -0.005948, 0.007078 ], [ -0.00339, 0.004823, -0.005523 ], [ 0.006588, 0.003964, -0.004139 ], [ 0.00383, -0.013735, 0.013508 ], [ 0.002044, -0.002131, 0.001997 ], [ 0.000863, -0.000241, -0.00005 ], [ -0.008679, 0.013268, -0.012872 ] ]

[ [ 0.001044204476760269, -0.000008550867502460062, 0.000005991848760847928 ], [ -0.000008550867502460062, 0.0008113961863648236, -0.00011946248466940556 ], [ 0.000005991848760847928, -0.00011946248466940556, 0.0007672687168448289 ] ]

true

null

0.020422

0.010095

null

CO_8275730710136274527845202

8275730710136274527845202624172624584376553667276695808836897405409831734003800517888868360684068049831736226617628573306998093985171203043183491921170650

675399610481501160823372508446538877862216659780360077424837857277046042250386045954683386438769822532302350421722687226310279921350393675133629188180025

[ [ 0.038416, 2.094756, 2.069194 ], [ 6.643543, 1.89705, -2.047221 ], [ -0.958312, 2.506041, -4.614194 ] ]

[ [ 0.2433, 0.21019, -0.20059 ], [ 3.26838, 1.91214, -1.98041 ], [ 1.77441, 2.10827, -0.05558 ], [ 5.23649, 4.07076, -2.10867 ], [ 0.17184, 2.42738, -2.44367 ], [ 2.41939, 4.296, -2.28244 ], [ 3.99863, 4.54943, -4.66444 ] ]

[ true, true, true ]

Ni2Ti5

A5B2

[ "Ni", "Ti" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 28, 28, 22, 22, 22, 22, 22 ]

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_251" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1001879493761676306321178

10018794937616763063211784661754260248213832197676448254686727156090069747791718209820039519425557496085919407822333490603443093426872378560563127936699824

2025-04-16T16:08:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-203.377784

[ [ -0.034981, -0.034983, -0.035216 ], [ 0.034723, 0.035168, -0.035239 ], [ 0.035239, -0.035022, 0.035083 ], [ -0.03477, 0.034865, 0.034907 ], [ -0.000387, -0.000158, -0.000079 ], [ -0.121502, -0.121787, -0.124702 ], [ 0.12191, 0.122198, -0.124736 ], [ 0.121662, -0.121808, 0.12529 ], [ -0.122149, 0.121903, 0.1252 ], [ -0.125873, -0.121102, -0.120958 ], [ -0.125181, 0.120605, 0.121994 ], [ 0.125418, 0.121569, -0.122495 ], [ 0.126314, -0.121931, 0.122072 ], [ -0.121096, -0.125206, -0.121759 ], [ 0.121371, -0.125287, 0.121521 ], [ -0.121764, 0.125867, 0.122237 ], [ 0.121358, 0.126088, -0.122773 ], [ 0.523303, 0.524097, -0.366819 ], [ -0.524025, -0.523467, -0.367473 ], [ -0.523636, 0.524328, 0.366372 ], [ 0.523995, -0.523572, 0.366746 ], [ -0.366551, 0.522864, 0.524081 ], [ -0.366636, -0.523617, -0.523441 ], [ 0.366552, -0.52333, 0.524355 ], [ 0.366807, 0.523359, -0.523622 ], [ 0.523003, -0.366977, 0.523737 ], [ -0.522911, -0.367236, -0.523948 ], [ 0.52363, 0.366227, -0.524433 ], [ -0.523825, 0.366343, 0.524096 ] ]

[ [ -0.0030487275476289363, -0.000012483018251766517, 0.000010985056061554534 ], [ -0.000012483018251766517, -0.0030471047552562067, 0.000028211621248992325 ], [ 0.000010985056061554534, 0.000028211621248992325, -0.0030258836242282035 ] ]

true

null

0.826835

0.438494

null

CO_1034110117791050211435440

1034110117791050211435440324117688732808089087673848319814025642080239371739991405637260064424827068903572775052924620986592284787635337003141296235742146

5851624011650134563771569937925308698403165300243708932230670839033084978325575440748999160695058729300134635860668731922398432279449190999867161947257017

[ [ 4.9878, -4.9878, 4.9878 ], [ -4.9878, -4.9878, -4.9878 ], [ 4.9878, 4.9878, -4.9878 ] ]

[ [ -1.82554, -1.82554, -1.82554 ], [ 1.82554, 1.82554, -1.82554 ], [ 1.82554, -1.82554, 1.82554 ], [ 3.16227, -3.16227, -3.16227 ], [ 0, 0, 0 ], [ 0.88783, 0.88783, -7.20239 ], [ -0.88783, -0.88783, -7.20239 ], [ 4.09997, -4.09997, 2.21459 ], [ 0.88783, -0.88783, -2.77322 ], [ -2.21459, -4.09997, -4.09997 ], [ 2.77322, -0.88783, -0.88783 ], [ 7.20239, -0.88783, 0.88783 ], [ 7.20239, 0.88783, -0.88783 ], [ 0.88783, -7.20239, 0.88783 ], [ -0.88783, -7.20239, -0.88783 ], [ 0.88783, -2.77322, -0.88783 ], [ 4.09997, 2.21459, -4.09997 ], [ -1.43649, -1.43649, -4.56883 ], [ 1.43649, 1.43649, -4.56883 ], [ 1.43649, -1.43649, -5.40678 ], [ 3.55132, -3.55132, -0.41898 ], [ 5.40678, -1.43649, -1.43649 ], [ 0.41898, -3.55132, -3.55132 ], [ 4.56883, 1.43649, -1.43649 ], [ 4.56883, -1.43649, 1.43649 ], [ -1.43649, -4.56883, -1.43649 ], [ 1.43649, -4.56883, 1.43649 ], [ 3.55132, -0.41898, -3.55132 ], [ 1.43649, -5.40678, -1.43649 ] ]

[ true, true, true ]

Al5Ti24

A24B5

[ "Al", "Ti" ]

[ 0.1724137931034483, 0.8275862068965517 ]

[ 13, 13, 13, 13, 13, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

29

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2364" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1001862569342485993000515

10018625693424859930005151613475672045699548084486753214153468544127301490452806979736831902414132643422340086107143657231671633446811180802585244662468380

2025-04-16T20:59:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-44.14817

[ [ -0.047168, 0.046908, 0.244227 ], [ 0.369049, -0.368975, 0.677597 ], [ 0.363428, -0.363349, 0.87645 ], [ -0.252624, 0.252583, -0.994215 ], [ -0.604794, 0.604873, -0.995184 ], [ 0.172108, -0.172041, 0.191125 ] ]

[ [ 0.03683470301203886, -0.003909618901362014, -0.0028207252192604206 ], [ -0.003909618901362014, 0.03683626338932033, 0.0028194145023439855 ], [ -0.0028207252192604206, 0.0028194145023439855, 0.035988791280207905 ] ]

true

null

1.312265

0.800423

null

CO_8451025141147847166433916

8451025141147847166433916753431486126439358209840338489867764523017187730337913908607805322927961372634510198891261266596652327297535571451033934124970024

5808901860470024026258388896332678997087003409215760692260245590162025759250862712501190002038602804127658985630919098087169387598023367175748926161917496

[ [ -1.62509, 1.62493, 1.46883 ], [ 3.13103, 3.13127, 0.000069 ], [ -3.02251, 3.02239, -6.03217 ] ]

[ [ -4.34902, 4.38809, -4.69543 ], [ -0.15251, 3.32287, -0.05407 ], [ -1.27807, 1.31734, -1.57817 ], [ -0.24841, 3.41882, -2.71699 ], [ -3.00756, 3.04671, -2.86159 ], [ -1.48429, 4.65463, -4.79778 ] ]

[ true, true, true ]

NiTi5

A5B

[ "Ni", "Ti" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 28, 22, 22, 22, 22, 22 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_815" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1001979397667443287941398

10019793976674432879413982079606640606497657272743245366442832255361433794450516328853717917968311351901198022362374483727726733697373461745268560136861484

2025-04-16T17:24:20

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.664734

[ [ 0.000114, -0.000052, 0.000001 ], [ -0.000097, 0.000091, -0.00003 ], [ -0.222385, -0.222175, -0.00185 ], [ 0.222162, 0.222213, 0.00187 ], [ -0.216325, 0.216275, -0.000006 ], [ 0.216531, -0.216351, 0.000015 ] ]

[ [ 0.012065960611974996, 0.0002836141746801352, -0.000037199394390264215 ], [ 0.0002836141746801352, 0.012067146498708915, -0.000037136979299005385 ], [ -0.000037199394390264215, -0.000037136979299005385, 0.022509628171950416 ] ]

true

null

0.314357

0.206805

null

CO_9963273914179369735620563

9963273914179369735620563112597926015145792475763747865186959718762727577329360558740389385262288556582771827381970878660205504116933598999125942368285149

199934256738458619734357503669389533714636724077569549238722138062618204545842690711494077667753318668043891342855976577210680813024071642927795888965616

[ [ -3.21105, 3.19022, 2.60785 ], [ 3.19022, -3.21105, 2.60785 ], [ 3.21393, 3.21393, -2.58224 ] ]

[ [ -0.00521, -0.0052, 1.30393 ], [ -0.01561, -0.01562, 3.91178 ], [ 0.97941, 4.18004, 0.02063 ], [ 2.2137, -0.98693, 2.61283 ], [ 0.96811, 2.21458, 2.62066 ], [ 2.22499, 0.97852, 0.01281 ] ]

[ true, true, true ]

Al2Ti4

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 13, 22, 22, 22, 22 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_430" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1002417717675515873764025

10024177176755158737640255475773449209736139952967951926012930947018426730694094149909597491232241000704670714237132410418903907202668085018541232302018403

2025-04-16T20:40:01

DS_dtjyh96dypuu_0

1

VASP

DFT

5.017992

[ [ -1.25728, -0.000007, 50.463089 ], [ 1.257785, 0.000006, -50.462335 ], [ 1.257361, 0.000006, 50.462758 ], [ -1.257715, -0.000007, -50.462586 ], [ 30.990181, -0.000003, 4.20619 ], [ -30.991406, 0.000002, -4.206018 ], [ -30.988361, 0.000001, 4.205652 ], [ 30.989966, -0.000003, -4.206512 ], [ -30.036762, -0.000017, -4.842455 ], [ 30.036544, 0.000013, 4.842879 ], [ 30.035201, 0.000019, -4.843104 ], [ -30.035513, -0.000011, 4.842442 ] ]

[ [ 1.0742936063694184, -5.617358213294933e-7, 0.000005742188395812598 ], [ -5.617358213294933e-7, -0.08198609210413464, -6.241509125883259e-8 ], [ 0.000005742188395812598, -6.241509125883259e-8, 1.0115872862947721 ] ]

true

null

50.478749

37.392122

null

CO_4368233695470312613755318

4368233695470312613755318952938704792986209853283391372550838469273242639153520701669815131980806462137586281760549807047272938716630506267294239159260320

5377194320523118830410121630225021413280500558515509532311020203687928581696108352890031794876169395688777644626727944325555818314477991973871893634357520

[ [ 4.50756, 0, 0 ], [ 0, 4.98701, 0 ], [ 0, 0, 7.97396 ] ]

[ [ 4.41243, 3.74026, 2.64504 ], [ 0.09513, 1.24675, 5.32892 ], [ 0.09513, 1.24675, 6.63202 ], [ 4.41243, 3.74026, 1.34194 ], [ 2.85162, 3.74026, 4.84794 ], [ 1.65594, 1.24675, 3.12602 ], [ 1.65594, 1.24675, 0.86096 ], [ 2.85162, 3.74026, 7.113 ], [ 1.42471, 3.74026, 4.59087 ], [ 3.08285, 1.24675, 3.38309 ], [ 3.08285, 1.24675, 0.60389 ], [ 1.42471, 3.74026, 7.37008 ] ]

[ true, true, true ]

Al4Ni4Ti4

AlNiTi

ABC

[ "Al", "Ni", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 13, 13, 13, 13, 28, 28, 28, 28, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_2349" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1000295357743508149821071

10002953577435081498210715822141892590886179356610711107121346822341153282259724825179486252515339959002503637927066521043219702662951467978174512144449758

2025-04-17T18:06:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-59.673923

[ [ -0.008011, -0.000644, -0.045369 ], [ 0.095659, 0.000173, 0.00062 ], [ -0.032688, 0.000056, 0.044013 ], [ 0.079067, -0.000009, 0.183794 ], [ 0.015848, 0.000145, -0.183216 ], [ -0.136288, -0.000294, 2.882547 ], [ 0.077584, 0.000222, -2.620595 ], [ -0.051264, -0.000276, 2.618721 ], [ -0.039907, 0.000628, -2.880515 ] ]

[ [ -0.010530736612281492, -0.00002034731975037942, -0.0006016814797351461 ], [ -0.00002034731975037942, -0.010422945749677488, 0.0000016852074639884797 ], [ -0.0006016814797351461, 0.0000016852074639884797, -0.0324110334190691 ] ]

true

null

2.885767

1.287563

null

CO_7943219319742319084250211

7943219319742319084250211257495081716217380264000722448164230295203429316325948184494377290382250098983740950874962815038499073160363217218391066047968937

12243690756486466961414035760305307832753009379196015888737160325850380791617554194157935647920004554343812051808881369629554540528633254697141632721220747

[ [ 0, 3.01515, 0 ], [ 3.01515, 0, 0 ], [ 1.50757, 1.50757, -13.5682 ] ]

[ [ 0.04717, 0, 0 ], [ 1.52729, 1.50757, -1.50757 ], [ 3.06763, 3.01515, -3.01515 ], [ 1.52264, 1.50757, -7.53787 ], [ 3.05313, 3.01515, -9.04545 ], [ 1.561, 1.50757, -4.52272 ], [ 3.04806, 3.01515, -6.0303 ], [ 1.56441, 1.50757, -10.553 ], [ 3.07257, 3.01515, -12.0606 ] ]

[ true, true, true ]

Ni5Ti4

A5B4

[ "Ni", "Ti" ]

[ 0.5555555555555556, 0.4444444444444444 ]

[ 28, 28, 28, 28, 28, 22, 22, 22, 22 ]

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2322" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4931796011157073137918019

4931796011157073137918019454397268877686796283876435159893780355178546348408491352075673923805317366562307240381609666396890328632051959690157186314400550

2025-04-16T20:42:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.303087

[ [ 0.007481, 0.003972, -0.000002 ], [ 0.112136, -0.056907, -0.000003 ], [ -0.088458, 0.0566, -0.000001 ], [ -0.069309, 0.421619, 0.000002 ], [ 0.03815, -0.425283, 0.000004 ] ]

[ [ 0.0013005432565602944, -0.010119296330703267, 0 ], [ -0.010119296330703267, 0.014965890582042876, 0 ], [ 0, 0, 0.019358415044474477 ] ]

true

null

0.427278

0.218701

null

CO_9089502800079613508085870

9089502800079613508085870090382567692007719856871907498994282552275603636113351684183612985333499970725689485048594181141105774840634146822630795852774745

1850560734450521622382972694140560666025671963174037732182457008457256192107371885380041534897885646153469622269871294560742991932447801035102762219831019

[ [ 0.123422, 1.961, 1.92029 ], [ 8.89842, 1.77029, 0 ], [ 0.123422, 1.961, -1.92029 ] ]

[ [ 0.25023, 3.92079, 0 ], [ 1.65845, 1.89824, 0 ], [ 7.49378, 3.79287, 0 ], [ 3.59221, 3.79587, 0 ], [ 5.56875, 1.89824, 0 ] ]

[ true, true, true ]

AlNi2Ti2

A2B2C

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.4, 0.4 ]

[ 13, 28, 28, 22, 22 ]

5

3

[ 1, 1, 1 ]

[ "train_1st_stage_2275" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4936643591229338912185262

4936643591229338912185262842282014946041433155854430464603356358098145643901551382397031948892362356392495222011714099288380753334683760485102138569661441

2025-04-16T20:04:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.706211

[ [ -0.721866, 0.905854, 4.133411 ], [ 0.488526, -0.609925, -1.395975 ], [ 0.169604, -4.084694, 1.719385 ], [ -1.182826, 1.34619, -0.78016 ], [ -0.283873, -0.714775, -0.17737 ], [ 13.077733, 29.404557, 1.509198 ], [ 1.320239, 0.436187, 4.027895 ], [ -13.650666, -26.180821, -3.369818 ], [ 1.457942, -1.424012, 0.354759 ], [ 19.848053, -53.333463, -3.005943 ], [ 0.654122, -0.005455, 0.507216 ], [ -21.176987, 54.260357, -3.522598 ] ]

[ [ 0.5383474510877096, -0.05341458543894388, -0.014809353533165724 ], [ -0.05341458543894388, 0.9945648184557505, 0.024782099229593253 ], [ -0.014809353533165724, 0.024782099229593253, 0.34434387122970556 ] ]

true

null

58.35289

16.458539

null

CO_1886156069259129838940913

188615606925912983894091399808514825590605363038144973818837703616210013920279930951135194288106917230603724886209980286298948638132572727089796176826274

2692768901754879495704871355568040252980595541099489015145320579885276111166852986759102784210255334509726126811050501534622840628862013391801252877263308

[ [ 0.006148, 4.19242, 0.098028 ], [ -4.61277, 0.007888, 3.79254 ], [ 2.48217, 0.058114, 4.44877 ] ]

[ [ 2.2748, 4.07281, 4.32015 ], [ 0.01638, 0.08938, 4.28233 ], [ -2.40083, 0.18264, 4.02703 ], [ -3.51673, 1.99745, 3.653 ], [ -1.09049, 2.1973, 4.27108 ], [ -1.12271, 0.08459, 6.22702 ], [ 1.21257, 2.09683, 4.41433 ], [ -1.78091, 3.05043, 6.2112 ], [ -1.96562, 2.90762, 2.07843 ], [ 1.10939, 1.26867, 2.35526 ], [ -1.20203, 0.77962, 1.98179 ], [ 0.63447, 2.62507, 2.35239 ] ]

[ true, true, true ]

Al6Ni3Ti3

Al2NiTi

A2BC

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.25, 0.25 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1901", "train_1st_stage_1701", "train_1st_stage_1501", "train_1st_stage_1301" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4922615848579091003652520

4922615848579091003652520381044450375336664876675343033306459801654490672871395210512810497031736230898105543375214733495233713508103393791260993281922510

2025-04-17T18:48:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-22.922108

[ [ 0.000002, -0.000001, -0.228681 ], [ 0.000001, -0.000002, 0.228651 ], [ 0.000001, -0.000001, 0.000002 ], [ -0.000004, 0.000004, 0.000028 ] ]

[ [ -0.01523034332370655, -6.241509125883259e-8, 6.241509125883259e-8 ], [ -6.241509125883259e-8, -0.015230405738797807, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 6.241509125883259e-8, -0.0023987367872594536 ] ]

true

null

0.228681

0.114341

null

CO_4171940624735276033532152

4171940624735276033532152460801134431582302053835611771753968263718691696782765703277838928938233930385523490379438416861340582473167226533049137542537172

[ [ 1.95214, 1.95214, 0 ], [ -1.95214, 1.95214, 0 ], [ 0, 0, 7.17049 ] ]

[ [ 0, 0, 0.2779 ], [ 0, 0, 3.30734 ], [ 0, 1.95214, 1.79262 ], [ 0, 1.95214, 5.37786 ] ]

[ true, true, true ]

Al2NiTi

A2BC

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.25, 0.25 ]

[ 13, 13, 28, 22 ]

4

3

[ 1, 1, 1 ]

[ "train_2nd_stage_97" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4924433588026369207106076

4924433588026369207106076017542969937951805369818950649890924992363141902947991983020719289359656787403701728217050739451616613867420815519803378226291741

2025-04-16T22:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.221962

[ [ -1.799211, -5.969783, 5.832714 ], [ 3.567006, 2.292293, 4.134091 ], [ -1.135982, -1.146562, -0.327992 ], [ 3.28572, 27.414288, 17.431946 ], [ -5.250256, 3.246204, 0.817866 ], [ 1.454453, -1.68726, -1.882748 ], [ 0.586086, 6.52841, -3.868228 ], [ -0.53446, -3.033119, -1.55435 ], [ 1.980783, 0.714016, -5.686692 ], [ 3.140752, -2.459862, 4.966393 ], [ -4.120457, -25.941185, -17.830074 ], [ -1.174434, 0.042561, -2.032926 ] ]

[ [ 0.2434855152269115, 0.06154876979215999, 0.05119878728416407 ], [ 0.06154876979215999, 0.48231879679666334, 0.12918244924623482 ], [ 0.05119878728416407, 0.12918244924623482, 0.3406972695229083 ] ]

true

null

32.6529

9.624396

null

CO_3343069637062897439772981

3343069637062897439772981335014254796232834507910085553926247414159720798460244046893453840126463648199834972703182448048940828463571144934358960781221072

4307507085534659283498978682495286918725216941774483301898783492917113678937956802861784625555993040840799419131265920162206573362101701925071575384340788

[ [ 4.15388, -1.37963, -0.155489 ], [ -1.20124, 6.44539, -0.059699 ], [ -0.007118, -0.034536, 5.6047 ] ]

[ [ 0.32488, 0.54497, 5.41561 ], [ 2.29137, 1.41286, 5.05291 ], [ 0.6839, 4.2385, 5.33251 ], [ 0.39056, 3.48779, 2.53101 ], [ 0.55393, -0.01559, 2.63687 ], [ 2.12489, 2.04373, 3.0595 ], [ 0.15202, 2.10297, 4.44051 ], [ 2.73753, 3.83934, 4.38889 ], [ 2.3059, -0.54582, 1.52803 ], [ 2.38828, -0.40864, 3.4717 ], [ 0.28125, 2.22093, 1.75136 ], [ 2.75586, 3.37585, 1.29989 ] ]

[ true, true, true ]

Al4Ni4Ti4

AlNiTi

ABC

[ "Al", "Ni", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 13, 13, 13, 13, 28, 28, 28, 28, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1272", "train_1st_stage_1672", "train_1st_stage_1472", "train_1st_stage_1872" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4929659958537600201054715

4929659958537600201054715794612050162403128373138250637661309124117707026693802123000905903590734848921530093363811012627362108757452339380988357411595423

2025-04-17T18:16:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.616384

[ [ 0.001245, 0.001273, 0.000992 ], [ -0.069465, -0.063885, 0.054087 ], [ 0.069187, 0.064131, -0.053945 ], [ -0.001516, -0.001105, -0.000797 ], [ 0.0116, 0.007095, 0.107989 ], [ -0.011917, -0.006865, -0.107814 ], [ 0.000286, -0.000304, -0.000115 ], [ -0.012519, -0.014917, 0.038542 ], [ 0.000331, -0.000238, -0.000085 ], [ 0.012768, 0.014815, -0.038854 ] ]

[ [ 0.008785236170136981, -0.0012154714871745057, -0.0002616440625570262 ], [ -0.0012154714871745057, 0.008831360922577258, 0.00013618972912677268 ], [ -0.0002616440625570262, 0.00013618972912677268, 0.007763313880956114 ] ]

true

null

0.108842

0.052658

null

CO_4025693005144668955969700

4025693005144668955969700062870931506864275611877257081863797124609322476843781303249158533122978967662450261402146923779520578198834562717546522425773423

6772303585216476658056999127623392571551045123980875916230495171058935863743340602637666178155268419355161454399043717475980596763199116767238495772066520

[ [ 2.69947, -3.02078, -0.081775 ], [ -3.87189, -3.39046, -2.57033 ], [ 3.28836, 0.373141, -5.44574 ] ]

[ [ 2.34741, -0.488, -4.73203 ], [ 1.05041, -4.37824, -4.29123 ], [ 1.06446, -1.73519, -1.13061 ], [ 0.35635, -2.2315, -6.05378 ], [ 3.0557, -2.62228, -2.96004 ], [ -0.94083, -3.49115, -2.4618 ], [ 2.70162, -2.87014, -5.43379 ], [ 1.42067, -4.11466, -1.86257 ], [ 0.76567, -4.56538, -6.71896 ], [ 0.6942, -1.99876, -3.55927 ] ]

[ true, true, true ]

Al6Ni4

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_742" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4914922830958772557666330

4914922830958772557666330054577933871146446623740255163205744841008168181835066431303802537736678163235560046537827701071077086235084605973612989997051529

2025-04-16T21:29:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-64.544094

[ [ 0.180479, 0.043776, 0.221921 ], [ -0.107874, -0.10382, -0.097468 ], [ 0.108045, -0.103568, -0.097498 ], [ -0.180495, 0.044089, 0.22207 ], [ -0.068219, -0.104659, -0.094875 ], [ -0.42484, 0.25129, 0.128719 ], [ 0.424521, 0.251952, 0.128422 ], [ 0.068579, -0.105359, -0.095049 ], [ 0.066643, -0.086655, -0.158127 ], [ -0.066838, -0.087045, -0.158115 ] ]

[ [ 0.014178711451086479, -1.2483018251766518e-7, -0.000005492528030777267 ], [ -1.2483018251766518e-7, 0.016425342660948156, -0.002659943944177668 ], [ -0.000005492528030777267, -0.002659943944177668, 0.01076934950616401 ] ]

true

null

0.510102

0.265556

null

CO_2900480899011462334364263

2900480899011462334364263213667272601445998371620279206595966771147804885472227264894495603497319224991235013076575362796831585616923076535577065762164449

5749855753269537399914070243299994990376951096365834953244170643818477769061522557568656915644456496634684359646161047095464605724328832874562865264105198

[ [ -4.71505, 0.022024, 2.70056 ], [ 4.71505, 0.022022, 2.70057 ], [ -0.000001, 6.62569, -2.64586 ] ]

[ [ -2.37043, 0.68131, 3.17335 ], [ 1.86161, 5.94616, 0.92377 ], [ 0.49592, 2.6113, -0.45387 ], [ 0.0129, 3.99416, 1.85042 ], [ 0.43224, 1.3592, 2.32171 ], [ -0.47104, 5.37073, -0.48106 ], [ -1.88649, 2.05788, 0.84187 ], [ -2.78977, 4.67204, 0.99878 ], [ -0.43206, 6.6518, 2.32803 ], [ 2.78959, 3.31693, 0.9504 ] ]

[ true, true, true ]

Al4Ti6

Al2Ti3

A3B2

[ "Al", "Ti" ]

[ 0.4, 0.6 ]

[ 13, 13, 13, 13, 22, 22, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_336" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4914158737227041756288248

4914158737227041756288248926694081649513252902350092483431518897625484350903106728261415822248006162707076393103242053089097750339137154612274620577618316

2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-38.426594

[ [ 0.000226, 0.00002, -0.000033 ], [ 0.000033, -0.000132, 0.000177 ], [ 0.000075, 0.000091, 0.000137 ], [ 0.000119, 0.00003, -0.000055 ], [ 0.278478, 0.003115, 0.094505 ], [ -0.278932, -0.003123, -0.094732 ] ]

[ [ 0.020382958767488215, 0.00019354919799363982, 0.011311237328473193 ], [ 0.00019354919799363982, -0.013244295119850497, 0.00008731871267110679 ], [ 0.011311237328473193, 0.00008731871267110679, -0.009459631231188667 ] ]

true

null

0.294596

0.098243

null

CO_4925068502654872844935392

4925068502654872844935392844328982104412474294541365386444313314065802794572663988019873085372284733704500233304926592028366721163241193150101908791135017

10584695154820444292987288113627550159057760501455247371153494057662458433385115559896880378552123716390557004980606746231154379338470449375123606203208079

[ [ -4.04061, 2.40051, 0.237019 ], [ 0.084598, -4.94765, -0.151846 ], [ -1.40847, 2.32583, 4.13721 ] ]

[ [ -5.34833, 0.60385, 4.24647 ], [ -1.96185, -0.4484, 0.06668 ], [ -1.91955, -2.92223, -0.00924 ], [ -2.62379, -1.75932, 2.05936 ], [ -1.37597, 0.72324, 2.56957 ], [ -3.95621, 0.70578, 1.70098 ] ]

[ true, true, true ]

AlNi3Ti2

A3B2C

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ 13, 28, 28, 28, 22, 22 ]

6

3

[ 1, 1, 1 ]

[ "train_2nd_stage_813" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4918685066480751142134662

4918685066480751142134662468469844523722283254030985481378507423877144293972270702002567379716164592894460905464389261613179473473173008090583943428743909

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-16.133621

[ [ 0, -0.000001, 0.000007 ], [ 0, 0.000001, -0.000007 ], [ 0, 0, 0 ] ]

[ [ 0.0008612658442806308, 0, 0 ], [ 0, 0.0008607041084593012, 0 ], [ 0, 0, -0.018923506688582933 ] ]

true

null

0.000007

0.000005

null

CO_3395645908745980866860259

3395645908745980866860259275418893994545478674321871678810673160955241278998439243762936588293446757368892569647823861865832758895892228651185987348583167

5116492580915723116954519211268529634951334182325025128669575516253753254073011132544275015305096801456670545453274816147841948061610966382299037666917921

[ [ 2.22485, -3.85356, 0 ], [ 2.22485, 3.85356, 0 ], [ 0, 0, 2.75687 ] ]

[ [ 2.22485, 1.28452, 1.37843 ], [ 2.22485, -1.28452, 1.37844 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_356" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4918244219765761921131416

4918244219765761921131416769153965382275533457281312484718582871392121073269382836715157178986465009623665731586433913559891943740556610259800782317225160

2025-04-16T18:44:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-87.992951

[ [ -0.06035, -0.008788, 0.049217 ], [ 0.000049, 0.000014, 0.000276 ], [ 0.060454, 0.008469, -0.049443 ], [ 0.180319, 0.758953, 0.10108 ], [ -0.005739, -1.190192, -0.347308 ], [ 0.005963, 1.190554, 0.347379 ], [ -0.180568, -0.759942, -0.100981 ], [ 0.007292, 0.764566, -0.268495 ], [ 0.258827, -0.710953, -0.007092 ], [ 0.000362, 0.001061, -0.000056 ], [ -0.259294, 0.71131, 0.006802 ], [ -0.007315, -0.765051, 0.26862 ] ]

[ [ 0.006533549337883336, 0.0014500898152164574, -0.006155750790493622 ], [ 0.0014500898152164574, 0.036586852684650034, 0.0011390754154736945 ], [ -0.006155750790493622, 0.0011390754154736945, 0.006519256281985063 ] ]

true

null

1.240212

0.612299

null

CO_1366663756212945477642081

1366663756212945477642081231476654074956027895743654976190915231663494805331698413174777005737563101484015611335149062717472838243592264827976548737893737

7363341060175650929916628219262954858653743360233972797601012882669797677135030325469740188660626997566861743965872164344571145280485087241701566345416829

[ [ -4.14364, 0.20026, -4.15056 ], [ -0.011648, 5.52477, -1.79984 ], [ 6.23177, 0.121732, -2.06254 ] ]

[ [ 0.01757, 0.00151, -0.02388 ], [ 2.07997, 0.11093, -2.06891 ], [ 4.13073, 5.74513, -5.91377 ], [ -2.12526, 1.83396, -4.07077 ], [ -0.00564, 3.95906, -3.90027 ], [ 4.15394, 1.78758, -2.03739 ], [ 2.12991, 4.11294, -6.01745 ], [ -0.0112, 1.73433, -1.9254 ], [ -2.13368, 4.08263, -6.02891 ], [ -0.0035, 5.73583, -5.94403 ], [ 2.13834, 1.86426, -4.05931 ], [ 4.15949, 4.0123, -4.01225 ] ]

[ true, true, true ]

Ni3Ti9

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

[ 28, 28, 28, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_410" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4908099646625084891252620

4908099646625084891252620765351857607763853163398987444135743082300978850905053927040901704648240936212434275846345831692303363919679004463265765740869870

2025-04-16T17:06:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-7.438844

[ [ -0.000129, -0.000065, -0.000044 ], [ 0.000129, 0.000065, 0.000044 ] ]

[ [ -0.008101478845396469, 0.0002788082126532051, 0.00018974187742685104 ], [ 0.0002788082126532051, -0.008498438825802644, 0.00009780444800259065 ], [ 0.00018974187742685104, 0.00009780444800259065, -0.00857564629368982 ] ]

true

null

0.000151

null

CO_1308697640594162131320671

13086976405941621313206711778247559863840583261532826457662705030817939514370601906808043254925991852061614094188256157452165973173621565352343937275161904

[ [ 4.70886, 0.861659, 0.586306 ], [ 3.43274, 3.33648, 0.586306 ], [ 3.43274, 1.77006, 2.88838 ] ]

[ [ 2.89359, 1.49206, 1.01525 ], [ 8.68074, 4.47615, 3.04574 ] ]

[ true, true, true ]

Al2

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13 ]

2

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_542" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004952534234685894073078

10049525342346858940730783996185771744009268404464021248378542571539539677446593949123737790253981030338916748920502685743059105640060333206696581466824636

2025-04-16T20:08:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.449889

[ [ 0.000182, -0.000677, 0.000587 ], [ -0.000196, 0.000701, -0.000604 ], [ 0.000117, 0.000263, 0.000153 ], [ -0.000102, 0.000269, 0.000165 ], [ 0.000046, 0.000063, -0.000144 ], [ 0.000017, -0.00006, -0.000185 ], [ -0.000024, -0.000277, -0.000029 ], [ -0.00004, -0.000282, 0.000057 ] ]

[ [ 0.002603208626223389, -4.993207300706607e-7, 6.241509125883259e-8 ], [ -4.993207300706607e-7, 0.0024794395002571243, -5.617358213294933e-7 ], [ 6.241509125883259e-8, -5.617358213294933e-7, 0.002473946972226347 ] ]

true

null

0.000946

0.000431

null

CO_7346649808382733919335311

7346649808382733919335311796066326852117940648174929547826703723362724641365178317175637346910341313608072588608038991146870084467752593004094318602933072

11911037747358855693586376267916928868177056753537158173111876787978739393499017634085896536648956631394689527382570410901556330112455505086251119517508756

[ [ 4.53695, 0, 0 ], [ 0, 4.53695, 0 ], [ 0, 0, 4.53695 ] ]

[ [ 0, 0, 0 ], [ 2.26848, 2.26848, 2.26848 ], [ 3.40271, 2.26848, 0 ], [ 1.13424, 2.26848, 0 ], [ 0, 3.40271, 2.26848 ], [ 0, 1.13424, 2.26848 ], [ 2.26848, 0, 1.13424 ], [ 2.26848, 0, 3.40271 ] ]

[ true, true, true ]

Al2Ni6

AlNi3

A3B

[ "Al", "Ni" ]

[ 0.25, 0.75 ]

[ 13, 13, 28, 28, 28, 28, 28, 28 ]

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_440" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005458478930637810654669

10054584789306378106546691143818895883528457737553612425481679838375969635370167229997223042150634829138676766194725787670898682673372332289948314793652325

2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-78.123653

[ [ 1.023961, -0.000004, 0.000001 ], [ 0.81476, -0.000003, -0.000003 ], [ -0.014019, -0.000003, -0.000001 ], [ -0.733983, -0.000019, 0.000005 ], [ -1.284731, 0.000023, 0.000006 ], [ 0.117231, -0.000033, 0.000008 ], [ 0.501449, -0.000015, 0.000019 ], [ -0.520411, -0.000016, 0.000006 ], [ -0.92351, 0.000091, 0.000003 ], [ -0.434924, -0.000037, -0.000051 ], [ 0.688043, 0.000034, -0.000001 ], [ 0.766134, -0.000019, 0.000008 ] ]

[ [ 0.08405352958699222, 2.4966036503533035e-7, 0.0000012483018251766516 ], [ 2.4966036503533035e-7, 0.1101985871644046, 4.36905638811828e-7 ], [ 0.0000012483018251766516, 4.36905638811828e-7, 0.11019952339077346 ] ]

true

null

1.284731

0.65193

null

CO_1070563431538278483923809

1070563431538278483923809698948721830586428508195138350979145668073648425374078035326532999122535798495230790673298479082214521680914678719068669320998731

403505374056622367213587737435572696332016667010759572589656764098309346033517492419378199919169906588037272072933463419127233190719329181916096635028216

[ [ 0, 1.84826, 1.84826 ], [ 22.0243, 0, 0 ], [ 0, 1.84826, -1.84826 ] ]

[ [ 0.06005, 0, 0 ], [ 1.79199, 1.84826, 0 ], [ 3.68834, 0, 0 ], [ 5.57723, 1.84826, 0 ], [ 7.32719, 3.69651, 0 ], [ 12.8889, 1.84826, 0 ], [ 8.97821, 1.84826, 0 ], [ 11.1677, 0, 0 ], [ 14.6466, 3.69651, 0 ], [ 16.5635, 1.84826, 0 ], [ 18.4316, 3.69651, 0 ], [ 20.3982, 1.84826, 0 ] ]

[ true, true, true ]

Ni6Ti6

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 28, 28, 28, 28, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2284" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005539989915154910476031

10055399899151549104760316338501541634129689013061258235259592042027745581270965696502677599780622398692611625607519341323996539775052703529160788902743043

2025-04-16T18:14:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-66.54488

[ [ -0.066245, 0.114507, -0.000001 ], [ -0.002109, 0.003612, -0.000001 ], [ 0.004951, -0.008604, -0.000001 ], [ 0.056788, -0.098319, -0.000001 ], [ -0.073778, 0.127599, -0.000001 ], [ 0.013716, -0.023805, -0.000001 ], [ -0.083284, 0.144492, 0 ], [ -0.160027, 0.27717, 0 ], [ 0.064089, -0.110347, -0.000001 ], [ 0.109015, -0.188665, 0 ], [ -0.03342, 0.057527, 0.000006 ], [ 0.170304, -0.295167, 0.000001 ] ]

[ [ 0.0008987148990359303, 0.006305921500062374, 0 ], [ 0.006305921500062374, -0.006368711081868759, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.003862932413100407 ] ]

true

null

0.340774

0.139537

null

CO_4232512508886498028928728

4232512508886498028928728932211772604332090715585777043803556335713132512294640359252921328153209893876341873276973111135128750939586711269807089828603245

13223263782706995638160913384894799161114527212405977644120812755609897635860875986594232718909035272907544356517750348146188411095711398927491431365733678

[ [ 0, 0, 4.00906 ], [ 3.47439, 2.00784, 0 ], [ -5.0711, 8.77511, 0 ] ]

[ [ 3.00646, 2.14924, 0 ], [ 1.50193, 4.75268, 0 ], [ -0.02543, 7.39564, 0 ], [ -2.76602, 8.12802, 0 ], [ 1.26555, 1.15173, 2.00453 ], [ -0.23721, 3.75213, 2.00453 ], [ 0.47886, 2.51304, 0 ], [ -0.94896, 4.98375, 0 ], [ 2.3068, 3.35991, 2.00453 ], [ 0.71981, 6.10608, 2.00453 ], [ -1.77352, 6.41057, 2.00453 ], [ -1.08864, 9.23545, 2.00453 ] ]

[ true, true, true ]

Al6Ni4Ti2

Al3Ni2Ti

A3B2C

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_991" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004079517728318470170191

10040795177283184701701915869018162005647686175626237241950514679075152949250058982789535061705134414454790701652206817495788453162583208878131929277198802

2025-04-16T17:44:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.819359

[ [ 0.000001, 0.000001, 0.000116 ], [ -0.000003, -0.00001, 2.407053 ], [ 0.000001, 0.000009, -2.407168 ] ]

[ [ 0.03992581040663254, 0, 0 ], [ 0, 0.03992562316135877, -1.2483018251766518e-7 ], [ 0, -1.2483018251766518e-7, 0.025507737080568436 ] ]

true

null

2.407168

1.604779

null

CO_1080620634184529236407827

10806206341845292364078276522084062430866475450921162315153766526001770139385439742114870817037010240943218782811997110638765826445868681277406165953226329

2923171230129066017546384997188329879720957987477741735131028192039590847113501225729321770670058439929689012239250853717631688227262925845557359963400472

[ [ 1.68452, -2.91767, 0 ], [ 1.68452, 2.91767, 0 ], [ 0, 0, 4.61558 ] ]

[ [ 0, 0, 0 ], [ 1.68452, 0.97256, 1.15897 ], [ 1.68452, -0.97256, 3.45661 ] ]

[ true, true, true ]

NiTi2

A2B

[ "Ni", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 28, 22, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2316" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004751511472037813868512

10047515114720378138685128888750039853481004904452928226216011160410397453798869989578463609770891459896088607444463438704232880910340104339685572435337096

2025-04-16T20:29:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-88.512581

[ [ -0.158967, 0.001745, 0.284695 ], [ -0.158964, 0.001744, 0.284732 ], [ 0.157015, 0.000527, -0.25798 ], [ 0.157055, 0.000519, -0.257877 ], [ 0.006463, -0.001751, -0.00127 ], [ 0.006362, -0.001747, -0.001308 ], [ 0.008515, 0.001218, -0.005645 ], [ 0.008819, 0.00122, -0.006208 ], [ -0.045692, -0.002342, 0.073927 ], [ -0.045695, -0.002345, 0.07405 ], [ 0.116296, 0.00174, -0.207693 ], [ 0.116309, 0.001738, -0.207554 ], [ -0.083718, -0.001137, 0.113984 ], [ -0.083798, -0.001131, 0.114146 ] ]

[ [ -0.0007288834357206468, -0.0003948378673033749, -0.008672015194593458 ], [ -0.0003948378673033749, -0.00429153684477481, 0.0007636486415518166 ], [ -0.008672015194593458, 0.0007636486415518166, 0.004039567121362903 ] ]

true

null

0.326106

0.158843

null

CO_1329669766685172196195632

13296697666851721961956324724903628872222177083112786709475763952432331864700868927674386522200659854129635226054027394084898947836978915795934239574915287

13067754245299251831441955935877008607331741596008936448151232644518084463447677258981473425927075936831215813389414138287561098929986622109600002696410827

[ [ 1.78568, -2.10462, 1.10008 ], [ 1.78628, 2.10418, 1.10848 ], [ 0.003762, 0.001284, 23.809 ] ]

[ [ 1.21704, 0.0003, 10.2312 ], [ 1.2189, 0.00094, 22.1357 ], [ 3.32439, -0.00033, 2.89503 ], [ 3.32628, 0.00031, 14.7995 ], [ 1.81751, 0.00002, 5.31269 ], [ 1.81941, 0.00066, 17.2172 ], [ 0.20662, 0.00037, 7.88521 ], [ 0.2085, 0.00101, 19.7897 ], [ 2.31384, 0.00029, 12.4481 ], [ 2.3157, 0.00093, 24.3526 ], [ 2.76908, 0.00001, 7.75205 ], [ 2.77097, 0.00065, 19.6565 ], [ 0.85999, 0.00006, 2.88322 ], [ 0.86188, 0.0007, 14.7877 ] ]

[ true, true, true ]

Al2Ni8Ti4

AlNi4Ti2

A4B2C

[ "Al", "Ni", "Ti" ]

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22, 22 ]

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_571" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4940863831299133204488695

4940863831299133204488695545797543228638455408361521076311589871087984885458412983377570388405981108383226214297677787534271532837552580190429232762322329

2025-04-16T15:43:58

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.611659

[ [ -0.025567, -0.098694, 0.000036 ], [ 0.025452, 0.098637, 0.000037 ], [ -0.098879, 0.025305, 0.000037 ], [ 0.098631, -0.025393, 0.000037 ], [ -0.00013, -0.000062, -0.000023 ], [ 0.000184, 0.000104, -0.000009 ], [ 0.000178, 0.000011, -0.000058 ], [ 0.00013, 0.000093, -0.000057 ] ]

[ [ 0.004522659927706268, -0.000002995924380423964, -1.2483018251766518e-7 ], [ -0.000002995924380423964, 0.00452946317265348, -6.241509125883259e-8 ], [ -1.2483018251766518e-7, -6.241509125883259e-8, -0.0022604249450298808 ] ]

true

null

0.102066

0.051056

null

CO_1156315197897156757264152

11563151978971567572641529082428423116673426803632217621242234118585377751016349220017011497625715542789156578496199457908127059323516752076501636517879666

7330485938154958489012458492868896954199119468402950660831992770900568702363232947086320693174064644607518271050135932870084753280001177171956069587426896

[ [ 0, 0, 3.81171 ], [ 4.83101, 2.8518, 0 ], [ -2.85179, 4.83103, 0 ] ]

[ [ -2.31617, 4.26001, 0 ], [ 1.56952, 3.44232, 0 ], [ -0.95407, 1.9526, 0 ], [ 0.20744, 5.74973, 0 ], [ 1.05258, 1.43565, 1.90586 ], [ 2.04218, 5.27707, 1.90586 ], [ 3.46807, 2.86156, 1.90586 ], [ -0.37333, 3.85116, 1.90586 ] ]

[ true, true, true ]

Al5NiTi2

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.625, 0.125, 0.25 ]

[ 13, 13, 13, 13, 13, 28, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_473" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4942055686803112814397412

4942055686803112814397412220963161214019426394793046052571960358715833624184112631928487387001636555249815886397023758879606842433139028534215866708843229

2025-04-16T18:55:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-36.946116

[ [ 0.005876, -0.000902, 0.022827 ], [ -0.000111, 0.00001, -0.00029 ], [ -0.005729, 0.000905, -0.022655 ], [ -0.108272, -0.002498, -0.169201 ], [ 0.108513, 0.002449, 0.170241 ], [ 0.196653, 0.008999, 0.266963 ], [ -0.19693, -0.008965, -0.267885 ] ]

[ [ -0.002248503662599444, 0.0002948488911067251, -0.002902239328444456 ], [ 0.0002948488911067251, -0.002203377551619308, -0.0006076109134047352 ], [ -0.002902239328444456, -0.0006076109134047352, -0.0008514666749529942 ] ]

true

null

0.332602

0.159196

null

CO_1882494032785775677442025

1882494032785775677442025839765057185963115469786283401067445027966481098553083631239366911446632647902187477411074339263658240654450835173496751013725158

1922450598101875626376302427591079175379105408243277551940744723133813727821458570407091066381375246922861756998057544897061813951008959312152724690259777

[ [ -0.563364, 3.7223, 0.323125 ], [ 3.90284, -1.23942, -1.01026 ], [ -2.81569, 0.039057, -5.35908 ] ]

[ [ -2.69432, 0.05964, -5.38469 ], [ 2.29937, 0.54407, -2.25862 ], [ 0.57452, 2.30698, -3.48136 ], [ 0.93473, 2.14541, -0.99234 ], [ -0.23884, 0.18215, -2.51464 ], [ -1.82032, 1.96812, -3.75322 ], [ -0.29948, 0.3985, -5.11283 ] ]

[ true, true, true ]

Al3Ni4

A4B3

[ "Al", "Ni" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 13, 13, 13, 28, 28, 28, 28 ]

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_579" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006075865059053262717369

10060758650590532627173698948390349687995301446605639967207521149489858976412932781915517451051709824695353900520184656651779815202252157945330734377549942

2025-04-16T16:49:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-13.204621

[ [ -0.00001, 0.000002, -0.000179 ], [ 0.00001, -0.000004, -0.000179 ], [ -0.000008, -0.000007, 8.691667 ], [ 0.000008, 0.000008, -8.691309 ] ]

[ [ 0.15827337430088156, 0, -8.113961863648235e-7 ], [ 0, 0.15827343671597283, -5.617358213294933e-7 ], [ -8.113961863648235e-7, -5.617358213294933e-7, 0.08305738473050124 ] ]

true

null

8.691667

4.345834

null

CO_7676016369070991416441727

7676016369070991416441727386771386805139199078452228207676284590585153263515223951050823404007847182446291231709933833739558594476860617013625896102936636

6249613908854143335168324628222751890610020268679762311206155204259425090020919823689175703227714882184713813551437854395602666939371352885026326376284428

[ [ 3.5082, 0, 0 ], [ 0, 3.5082, 0 ], [ 0, 0, 4.44283 ] ]

[ [ 0.87705, 2.63115, 0 ], [ 2.63115, 0.87705, 0 ], [ 0.87705, 0.87705, 1.04051 ], [ 2.63115, 2.63115, 3.40232 ] ]

[ true, true, true ]

Al2Ni2

AlNi

AB

[ "Al", "Ni" ]

[ 0.5, 0.5 ]

[ 13, 13, 28, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2072" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006148128286710177017901

10061481282867101770179011867931851412310680784614404431761057880389558237070022470053156301199573854399114226991012137767945272167785620053386523509204641

2025-04-16T21:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.242171

[ [ 0.081356, -0.000016, -0.121817 ], [ -0.081514, 0.000016, -0.121816 ], [ 0.081875, -0.000016, 0.121871 ], [ -0.081835, 0.000015, 0.121858 ], [ 0.122751, -0.000016, 0.053873 ], [ -0.1228, 0.00002, 0.053585 ], [ 0.123156, -0.000021, -0.053687 ], [ -0.123117, 0.000018, -0.05358 ], [ 0.193472, -0.00001, 0.340527 ], [ -0.193454, 0.000012, 0.340339 ], [ 0.19376, -0.000012, -0.340881 ], [ -0.193651, 0.000011, -0.340272 ] ]

[ [ -0.04861330454385819, 6.241509125883259e-8, 0.0000024341885590944705 ], [ 6.241509125883259e-8, -0.023558576195646358, 1.2483018251766518e-7 ], [ 0.0000024341885590944705, 1.2483018251766518e-7, -0.041532936591456224 ] ]

true

null

0.3921

0.224172

null

CO_4179646139107439907330648

4179646139107439907330648466058257236907192231937969175987511022217885015404353769724161337659064074817375099038580288433053018581970965931644138824600732

12877446154008420963323901273870521951361890748914532006916033905843973352867132626463654121450104822176976515199642479001740127485296742843621066154790630

[ [ 5.16931, 0, 0 ], [ 0, 3.89499, 0 ], [ 0, 0, 7.67964 ] ]

[ [ 0.35262, 0.97375, 1.70488 ], [ 2.23203, 2.92124, 5.5447 ], [ 2.93727, 0.97375, 2.13495 ], [ 4.81669, 2.92124, 5.97477 ], [ 0.80284, 0.97375, 4.39078 ], [ 1.78182, 2.92124, 0.55096 ], [ 3.38749, 0.97375, 7.12869 ], [ 4.36647, 2.92124, 3.28887 ], [ 3.42133, 0.97375, 4.55429 ], [ 4.33263, 2.92124, 0.71446 ], [ 0.83668, 0.97375, 6.96518 ], [ 1.74798, 2.92124, 3.12536 ] ]

[ true, true, true ]

Al8Ni4

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28, 28 ]

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_145" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4958820409301252637808110

4958820409301252637808110779485101784938402074127119698772107054140103857185121319887773546074287556646040792797664870502966133559754697730699943353800860

2025-04-16T21:37:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.939688

[ [ 0.007729, 0.038917, 0.124388 ], [ -0.007739, 0.038911, -0.124387 ], [ 0.000018, 0.240713, 0.000003 ], [ 0.083734, -0.03673, 0.084709 ], [ -0.000028, -0.23327, 0.000013 ], [ -0.083703, -0.036729, -0.084709 ], [ -0.144505, -0.071282, 0.055161 ], [ 0.144483, -0.071286, -0.05517 ], [ -0.000007, -0.096664, -0.000012 ], [ 0.005877, 0.041993, -0.146869 ], [ -0.005864, 0.041995, 0.146841 ], [ 0.000005, 0.143433, 0.00003 ] ]

[ [ 0.007496114875277051, -3.120754562941629e-7, 0.00779932738861246 ], [ -3.120754562941629e-7, -0.007302440847100894, -2.4966036503533035e-7 ], [ 0.00779932738861246, -2.4966036503533035e-7, 0.004451194648214904 ] ]

true

null

0.240713

0.155899

null

CO_1170490871477399266855702

11704908714773992668557020425961312017532687681008801848264714826651698511262364345159154190461744851158742112944965105558357409164056703202763770980129202

301675597351752699251752213300402003554497293899649985137097144732913848320724478027301326956683563362639333810196261750290449382059483237887955231775452

[ [ 0, 4.9635, 0 ], [ -5.69304, 0, 4.63111 ], [ 2.86489, 0, 4.63138 ] ]

[ [ 0.00646, 4.94665, 0.01049 ], [ 0.00578, 4.94665, 4.6208 ], [ -2.8404, 0.00594, 4.6312 ], [ -4.2817, 2.48125, 4.64051 ], [ 1.43857, 2.50504, 4.63133 ], [ -1.3991, 2.48125, 4.62189 ], [ 1.40587, 0.83581, 2.33801 ], [ -1.39362, 0.83581, 2.29328 ], [ -1.40795, 0.8334, 6.94689 ], [ -2.85771, 3.30424, 6.92294 ], [ -2.82309, 3.30424, 2.33946 ], [ 0.00612, 3.3007, 2.31564 ] ]

[ true, true, true ]

Al11Ti

A11B

[ "Al", "Ti" ]

[ 0.9166666666666666, 0.08333333333333333 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_607" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4968378467297958077309611

4968378467297958077309611350648146946164496758671083123472034295318676635026939419627881542434172096441035501256055877014228699461791422345261721852044613

2025-04-16T16:32:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-62.838702

[ [ -0.069536, 0.069347, 0.045637 ], [ 0.001412, -0.000282, 0.000664 ], [ 0.071247, -0.071408, -0.045882 ], [ 0.046681, -0.046638, 0.361174 ], [ -0.048868, 0.048891, -0.361505 ], [ 0.165505, -0.165772, -0.00284 ], [ 0.259739, -0.260207, 0.075167 ], [ 0.140761, -0.140631, 0.042667 ], [ -0.000245, 0.000604, 0.000357 ], [ -0.141404, 0.141299, -0.043367 ], [ -0.260301, 0.259725, -0.075119 ], [ -0.16499, 0.165072, 0.003047 ] ]

[ [ 0.08374769563982393, 0.008064404281188722, -0.0027261663560032893 ], [ 0.008064404281188722, 0.08374807013037149, 0.002727414657828466 ], [ -0.0027261663560032893, 0.002727414657828466, 0.08371567669800815 ] ]

true

null

0.375309

0.215245

null

CO_1040377187269096531735920

10403771872690965317359202050250339433878858363466770733334626835342975224648793369627472536168620288943536516576333272767522665801994376897729980902386224

2711485747024201661825465358147492783584499105815721042617886581984687623332369487722337477159540248525539272045328903036754041126582012608177502586758611

[ [ -2.45715, -2.45724, -0.000112 ], [ -0.521988, 0.522236, -5.82172 ], [ 4.20983, -4.20946, -4.65581 ] ]

[ [ 1.21591, -6.10619, -10.4262 ], [ -0.98523, -1.44844, -1.84069 ], [ -1.95562, -2.93509, -3.73283 ], [ -0.55103, -4.33955, -5.43183 ], [ -0.18868, -4.70174, -8.72718 ], [ -0.55813, -1.8753, -5.54808 ], [ -1.13108, -3.75969, -1.56755 ], [ 0.40987, -2.84337, -3.40271 ], [ 0.85872, -3.29203, -7.07945 ], [ 1.82955, -4.26292, -4.93447 ], [ 0.91337, -5.80383, -6.76974 ], [ 2.27556, -4.70875, -8.61082 ] ]

[ true, true, true ]

Al5Ni7

A7B5

[ "Al", "Ni" ]

[ 0.4166666666666667, 0.5833333333333334 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28 ]

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_776" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4965474584903497203002893

4965474584903497203002893626976853535199069954590772182202187598353803049897989287530065527572181671888489535666003624913482238719191934554246987694670126

2025-04-16T15:44:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.91514

[ [ -0.000002, -0.000001, 0.000146 ], [ 0, 0.000001, -0.000096 ], [ 0.000009, -0.000033, -0.000039 ], [ -0.000007, 0.000033, -0.000011 ] ]

[ [ 0.02495810978694316, 1.2483018251766518e-7, 6.241509125883259e-8 ], [ 1.2483018251766518e-7, 0.02495711114548302, -1.2483018251766518e-7 ], [ 6.241509125883259e-8, -1.2483018251766518e-7, 0.00986145958871303 ] ]

true

null

0.000146

0.000082

null

CO_1916995512377104275394579

1916995512377104275394579635348058348033293601509327939752055300959962382769225056876115032156247587236900090138860809928211672901746348474868123008605648

4602487592659072647687753279499679489215383490313318832856468323620459348430550506027468148477534233478036715117949334063626451377903777224860671073089658

[ [ 1.79918, -3.11627, 0 ], [ 1.79918, 3.11627, 0 ], [ 0, 0, 5.01539 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 2.5077 ], [ 1.79918, 1.03876, 1.25385 ], [ 1.79918, -1.03876, 3.76155 ] ]

[ true, true, true ]

Ni2Ti2

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2147" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4967921264904816978140110

4967921264904816978140110703738307582014392432584900913958863450417075322933771144942705462343802131025964692381219660929822323812950195393585875851883494

2025-04-16T19:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.893542

[ [ -0.228687, 0.228916, -0.313584 ], [ 0.240445, -0.240092, -0.075067 ], [ 0.385022, -0.384895, 0.358416 ], [ 0.000069, 0.000164, 0.000102 ], [ -0.384812, 0.385197, -0.358334 ], [ -0.240289, 0.240422, 0.075071 ], [ 0.228876, -0.228688, 0.313651 ], [ 0.000152, 0.000083, -0.000015 ], [ -0.123428, 0.122445, -0.298784 ], [ 0.122654, -0.123551, 0.298543 ] ]

[ [ 0.011010583833879395, 0.0025173878757424944, 0.005322821397644501 ], [ 0.0025173878757424944, 0.011017699154282903, -0.005317266454522465 ], [ 0.005322821397644501, -0.005317266454522465, 0.010266034210252782 ] ]

true

null

0.651813

0.359258

null

CO_1299638170298143217838325

12996381702981432178383254957878475613824109867524051472680077726481617883521739985316091218333898936845913595709529045302347538888507423375045623202996172

5914362431872316105680834800424170858529075750836083299825339989679679325488481391298350465453473546814138353559727196882990451814819779206991602765210156

[ [ -2.70065, -2.70088, -0.000896 ], [ -2.29576, 2.29727, -5.06209 ], [ 5.18151, -5.18057, -1.40932 ] ]

[ [ -4.61754, -0.75438, -4.47741 ], [ 3.09084, -5.76228, -2.05184 ], [ -2.9052, -2.46707, -3.01348 ], [ -1.82928, -0.8416, -4.97825 ], [ -1.15826, -4.21427, -1.88182 ], [ 0.72787, -3.39875, -4.25191 ], [ -1.74167, -3.62968, -5.47999 ], [ 0.55903, -5.93095, -3.15232 ], [ 1.33647, -4.00811, -1.91989 ], [ 2.48223, -5.15291, -4.38385 ] ]

[ true, true, true ]

Al8Ni2

Al4Ni

A4B

[ "Al", "Ni" ]

[ 0.8, 0.2 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 28, 28 ]

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_851" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007650428468926917187775

10076504284689269171877756896357103210037031216266532295357580265355596884249710365467628298713113985220577974699628780670157607694156919064657321499390392

2025-04-16T16:30:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-60.148957

[ [ -0.407387, 0.423931, 0.419796 ], [ 0.149627, -0.129864, -0.120304 ], [ 0.107089, -0.108668, -0.10679 ], [ 0.100726, -0.094497, -0.081902 ], [ 0.080296, -0.047429, -0.047459 ], [ 0.034914, -0.068403, -0.068111 ], [ 0.029126, 0.002024, 0.011373 ], [ -0.085507, 0.090133, 0.095675 ], [ 1.176693, -1.232489, -1.253214 ], [ -1.185576, 1.165263, 1.150935 ] ]

[ [ 0.07815137131228322, -0.010455776087679634, -0.011235839898232522 ], [ -0.010455776087679634, 0.07678473047407983, 0.009871446003314443 ], [ -0.011235839898232522, 0.009871446003314443, 0.0763128099690718 ] ]

true

null

2.115226

0.583358

null

CO_1258604553764115312977890

12586045537641153129778904494169802810005022671913849144524386579419644645303284364618707078305031219886344085799014996624243065784639929474048897716280792

11217548985304268080534541609954562182888643555848203803579156153111962205979574940297335894767662605647188824205906822197812706139589631973157228019067277

[ [ -2.82869, -2.85953, -0.021573 ], [ 0.00841, 2.85005, -2.85675 ], [ 2.81292, -5.62431, -5.62392 ] ]

[ [ -2.6771, -0.12158, -2.98893 ], [ 0.02447, -2.81035, -5.67419 ], [ -1.45029, -1.35602, -1.36624 ], [ 0.02081, 0.02322, -2.83378 ], [ -1.33853, -1.45414, -4.3176 ], [ -1.37964, -4.24996, -4.26495 ], [ 1.42664, -4.22206, -4.22609 ], [ 1.45852, -4.23438, -7.09458 ], [ -0.14274, -2.65224, -2.65665 ], [ 0.08409, -5.71141, -5.72255 ] ]

[ true, true, true ]

Al2Ni6Ti2

AlNi3Ti

A3BC

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.6, 0.2 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_750" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006578076245299155123371

10065780762452991551233712203646563799857011634650362080966717642363660698589922201221826572910910045375606328279086836299501564887488149014312042065147539

2025-04-16T19:03:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.553012

[ [ -0.00003, 0.687007, 0.000029 ], [ -0.000095, 0.358947, -0.000019 ], [ 0.000123, -0.358309, 0.000019 ], [ -0.000018, -0.687379, -0.000029 ], [ 0.000154, -0.88817, 0.000047 ], [ -0.000133, 0.887904, -0.000047 ] ]

[ [ 0.030103859570686356, 0.000003495245110494624, -6.241509125883259e-8 ], [ 0.000003495245110494624, -0.009891543662699787, -1.2483018251766518e-7 ], [ -6.241509125883259e-8, -1.2483018251766518e-7, 0.0032943309317324423 ] ]

true

null

0.88817

0.644619

null

CO_1402812892437994224972660

1402812892437994224972660287297780830512185243776759694809125594558050316674186074014749075103201474223285168676152053244508932734465287857112925513499928

12287581033846976802850659445910403751632391542309675360413156629991529299159324769603017290928297822907083384928149831209324502565678515310358394866205381

[ [ -1.91388, 5.30003, 0 ], [ -1.91327, -5.30028, 0 ], [ 0, 0, 3.72209 ] ]

[ [ -1.91329, -5.14477, 0 ], [ -1.91338, -3.27252, 1.86105 ], [ -1.9135, -1.43898, 0 ], [ -1.91358, 0.43327, 1.86105 ], [ -1.91373, 1.98779, 0 ], [ -1.91376, 3.90102, 1.86105 ] ]

[ true, true, true ]

Ni4Ti2

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 28, 28, 28, 28, 22, 22 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_623" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006975772452108331664738

10069757724521083316647382782647708180036468556796912646720446828991595160200600242046611976963427105566931114065158376301439341990244686217167816707584589

2025-04-16T16:26:20

DS_dtjyh96dypuu_0

1

VASP

DFT

-16.01619

[ [ -0.000013, -0.000013, -0.000119 ], [ -0.000229, -0.000228, -0.136898 ], [ 0.000242, 0.000241, 0.137017 ] ]

[ [ 0.0031213162987629587, -0.0005613613307819403, 0.00013631455930929035 ], [ -0.0005613613307819403, 0.0031213787138542172, 0.00013631455930929035 ], [ 0.00013631455930929035, 0.00013631455930929035, -0.0005788375563344133 ] ]

true

null

0.137017

0.091345

null

CO_3067291727717649385370485

3067291727717649385370485069368965898986617806503449962985564101031418009193890541674907081653392201913036884601899490892685406348886972441069907729044548

[ [ -0.005147, 2.91261, -0.034204 ], [ 2.91261, -0.005147, -0.034204 ], [ 1.39977, 1.39977, -4.19498 ] ]

[ [ 0, 0, 0 ], [ 1.43621, 1.43621, -1.38817 ], [ 2.87102, 2.87102, -2.87522 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_593" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007066551166470380840203

10070665511664703808402036342606332414301766627467187651043837741906869434993711265644684637938439786861313088324515447820278717648217674696590140397526454

2025-04-16T16:07:34

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.752474

[ [ -0.000002, 0.002814, 0.000019 ], [ 0, 0.000692, 0.000052 ], [ -0.000001, -0.00002, -0.000033 ], [ -0.000001, -0.003313, -0.000082 ], [ -0.000003, -0.00094, -0.000084 ], [ -0.000004, 0.001222, 0.000048 ], [ -0.000011, -0.003567, -0.000115 ], [ -0.000025, -0.001221, -0.000283 ], [ 0.000047, -0.000216, -0.00002 ], [ 0, 0.004549, 0.000497 ] ]

[ [ -0.0006298931009841383, -6.241509125883259e-8, -1.8724527377649775e-7 ], [ -6.241509125883259e-8, -0.0006288320444327383, -0.000011484376791625196 ], [ -1.8724527377649775e-7, -0.000011484376791625196, -0.0006586040429632014 ] ]

true

null

0.004576

0.001865

null

CO_6809750598842033660179723

6809750598842033660179723759620481369856045927630057982350656293161620237605703408389426814079049446750795041876403735479233870588173505642118150391531860

7805840191062342860941424506429946669760295460919020752746972717283243591427303022588877068781913216635160216891825349610486649598263065405749790562261270

[ [ 3.993473, 0.000001, -0.000001 ], [ 0.000001, -0.011343, -3.947301 ], [ 0, 10.046484, -2.001605 ] ]

[ [ 0.00575, 9.97421, -2.01891 ], [ 2.00248, 2.01626, -3.97044 ], [ 0.00575, 4.00626, -3.97612 ], [ 2.00248, 5.99628, -3.98179 ], [ 0.00575, 8.0962, -3.98761 ], [ 0.00575, 2.01239, -1.99683 ], [ 0.00575, 6.01148, -2.00809 ], [ 2.00249, 0.13082, -1.99176 ], [ 2.00249, 4.01192, -2.00247 ], [ 2.00248, 7.89308, -2.01317 ] ]

[ true, true, true ]

Al7Ti3

A7B3

[ "Al", "Ti" ]

[ 0.7, 0.3 ]

[ 13, 13, 13, 13, 13, 13, 13, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_115" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007136893320227001328221

1007136893320227001328221128894142843403856363856692253032218814466407017200731755496359353393880627278147643969476045120450416990483764534984096516140184

2025-04-16T21:37:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-116.829472

[ [ 0.000086, -0.000118, 0.000301 ], [ 0.000086, -0.000118, -0.000247 ], [ -0.00004, 0.000153, -0.000053 ], [ -0.00001, -0.000024, 0.000069 ], [ -0.000736, 0.000383, 0.001086 ], [ -0.000778, 0.000375, -0.001076 ], [ -0.000072, -0.521077, 0.000024 ], [ -0.448638, 0.260244, 0.000198 ], [ -0.449171, -0.260319, 0.000011 ], [ -0.000261, 0.00023, 0.000653 ], [ -0.000264, 0.000222, -0.000616 ], [ 0.000783, 0.000055, 0.00136 ], [ 0.000801, 0.000061, -0.001288 ], [ 0.449059, 0.260503, -0.000085 ], [ 0.449202, -0.260382, -0.000289 ], [ -0.000049, 0.519808, -0.00005 ] ]

[ [ 0.03946855744807033, 8.113961863648235e-7, -0.000012046112612954688 ], [ 8.113961863648235e-7, 0.03946712190097138, 0.0000016852074639884797 ], [ -0.000012046112612954688, 0.0000016852074639884797, 0.009968189394765634 ] ]

true

null

0.521077

0.195325

null

CO_1022015639952388492283599

10220156399523884922835990105900214498905722742959012249273857020710671119973062848670834651424241188548760095684143743204952834209207414664237241826857496

7046674213576732634101285761280450375912181386943640187560335973329847697875560018585317637259281775168564118197527832071047393086861514633000979260679143

[ [ 5.59856, 0, 0 ], [ -2.79928, 4.84849, 0 ], [ 0, 0, 9.18023 ] ]

[ [ 5.59855, 0, 0 ], [ 5.59855, 0, 4.59011 ], [ 0, 3.23233, 2.29506 ], [ 2.79928, 1.61616, 6.88517 ], [ -1.39964, 2.42425, 0 ], [ -1.39964, 2.42425, 4.59011 ], [ 0, 1.59614, 6.88517 ], [ -1.41698, 4.05042, 6.88517 ], [ 1.3823, 0.79807, 2.29506 ], [ 2.79928, 0, 0 ], [ 2.79928, 0, 4.59011 ], [ 1.39964, 2.42424, 0 ], [ 1.39964, 2.42424, 4.59011 ], [ 1.41698, 4.05042, 6.88517 ], [ 4.21625, 0.79807, 2.29506 ], [ 2.79928, 3.25235, 2.29506 ] ]

[ true, true, true ]

Ni4Ti12

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

[ 28, 28, 28, 28, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_419" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007266274174072244972556

1007266274174072244972556127344464094554132999152565363731114511596524493955029627983818484964514274088481093895971925257305476643637927561386801165746916

2025-04-16T17:44:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.767145

[ [ 0.000039, 0.000198, 0.000036 ], [ 0.000033, -0.00046, 0.00003 ], [ -0.000039, 0.000225, -0.000043 ], [ -0.000031, 0.759692, 0.000027 ], [ -0.000045, -0.759683, 0.000043 ], [ 0.000034, 0.75931, -0.000031 ], [ -0.00003, -0.000226, -0.000025 ], [ 0.00004, -0.759055, -0.000036 ] ]

[ [ -0.03237839032634073, -1.8724527377649775e-7, 0 ], [ -1.8724527377649775e-7, -0.03203317245658813, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.0323866291183869 ] ]

true

null

0.759692

0.379859

null

CO_1029935158771176433546251

10299351587711764335462515264971500943814799164044606962150661371139017808322012704230459297819521967853332899680879369509450537394025237337125437032237059

3625938157609236129107994325930406284719663933948871825265538773602872788870143436844856728684063053693898403880958301990202358224416323315209033094405155

[ [ 0, 0, 3.93981 ], [ 3.93981, 0, 0 ], [ 0, 8.03169, 0 ] ]

[ [ 0, 0, 0 ], [ 0, 4.01584, 0 ], [ 1.96991, 0, 1.96991 ], [ 1.96991, 1.89201, 0 ], [ 1.96991, 6.13968, 0 ], [ 0, 1.89201, 1.96991 ], [ 1.96991, 4.01584, 1.96991 ], [ 0, 6.13968, 1.96991 ] ]

[ true, true, true ]

Al3Ti5

A5B3

[ "Al", "Ti" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 22, 22, 22, 22, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_440" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007494477973210949580467

10074944779732109495804675208062224542044112028447425012721814051676592168258944078366265011919408492263927610661851407111399610026559329100954410366965489

2025-04-16T16:05:18

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.041141

[ [ 0.093324, 0.064464, 0.055759 ], [ 0.090228, -0.023261, -0.061325 ], [ 0.094946, -0.053713, -0.012752 ], [ 0.07453, -0.071971, 0.0328 ], [ -0.028144, -0.11066, -0.068308 ], [ -0.165888, -0.010989, -0.093869 ], [ -0.061111, 0.096002, 0.099352 ], [ -0.126572, 0.0197, -0.069425 ], [ -0.044066, 0.1374, 0.129025 ], [ 0.021345, -0.014008, -0.003983 ], [ -0.008565, -0.064241, -0.012055 ], [ 0.059974, 0.031277, 0.00478 ] ]

[ [ -0.010079288257206356, 0.0008278113553658965, -0.0034359507737987335 ], [ 0.0008278113553658965, -0.006493666094568942, -0.007704893355537846 ], [ -0.0034359507737987335, -0.007704893355537846, 0.005584340630019009 ] ]

true

null

0.193567

0.119193

null

CO_1198503631525457038079074

11985036315254570380790742395005206566353127344664851031073450745512583744383238298257906524463428010720233572813161228037763754061066371606636015638914511

4787091387639079225073408911504029510584122102025181944707790181943929168991437165251938784050122806654605067290341064061805265985934932869614958148776141

[ [ -5.0111, 3.02207, 0.731077 ], [ -4.04557, -6.73108, 0.094969 ], [ -1.66552, 1.9916, 4.13672 ] ]

[ [ -0.46907, 0.10493, 0.45797 ], [ -5.02379, 2.97841, 4.34158 ], [ -5.90328, 0.50318, 0.69616 ], [ -5.09086, -2.00526, 0.69765 ], [ -4.75874, -2.07886, 3.86829 ], [ -6.87571, -3.43496, 2.25732 ], [ -4.51923, 0.69867, 2.88776 ], [ -2.57514, -1.54701, 1.71081 ], [ -8.94542, -1.32132, 3.11917 ], [ -5.45073, -4.35519, 0.38252 ], [ -2.00464, 0.90048, 2.30525 ], [ -6.52264, -0.88464, 2.50237 ] ]

[ true, true, true ]

Al9Ni3

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1084" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1008770643834463300868535

10087706438344633008685359109106212289554971237982910834829492168791656159341999197459730482245469424276138558313166365036506885000235925298901614566541964

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.985518

[ [ -0.20522, -0.104862, 0.104856 ], [ 0.205436, 0.104963, -0.104958 ], [ -0.000164, -0.000094, 0.000072 ], [ 0.000066, 0.000058, -0.000045 ], [ 0.218266, 0.111023, -0.111041 ], [ -0.075775, -0.039838, 0.039816 ], [ -0.237804, -0.121211, 0.121234 ], [ 0.237604, 0.121104, -0.121115 ], [ 0.075641, 0.039767, -0.039743 ], [ -0.218049, -0.110908, 0.110923 ] ]

[ [ 0.008257079667904737, 0.000736310831580448, -0.000736310831580448 ], [ 0.000736310831580448, 0.004297154202988106, -0.0032115061056319713 ], [ -0.000736310831580448, -0.0032115061056319713, 0.004297466278444399 ] ]

true

null

0.293156

0.181915

null

CO_3316087487732961627087837

3316087487732961627087837827823907664995888164504584325901797552613083650844638785257270370451661741409081148413019254191251404130806461335444757596509083

11633674701572524411688565988679681301115489550108776110993302970428672149390089899501092652339623655790731822829858794047813238128314528279815799130302369

[ [ 0, 2.08907, 2.08907 ], [ 8.11112, 6.07497, -6.07497 ], [ -2.59614, 2.54256, -2.54256 ] ]

[ [ -2.29892, 2.69429, -2.69429 ], [ 0.87033, 4.3123, -4.3123 ], [ 0.58377, 2.23202, -2.23201 ], [ -0.7143, 4.54783, -2.45876 ], [ 2.58179, 6.23059, -4.14151 ], [ 4.72012, 6.27775, -6.27774 ], [ -1.16389, 2.38431, -0.29524 ], [ 2.33143, 4.16879, -2.07972 ], [ 4.55854, 4.26126, -4.26126 ], [ 6.69687, 6.39749, -4.30842 ] ]

[ true, true, true ]

Ni3Ti7

A7B3

[ "Ni", "Ti" ]

[ 0.3, 0.7 ]

[ 28, 28, 28, 22, 22, 22, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_500" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009043570669527317659701

1009043570669527317659701128492197694612693545098987614775983171953694663922210502199957251285467094296712271137687778523103331998636648912611723740466639

2025-04-16T18:26:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.069101

[ [ -0.002768, -0.000399, 0.018956 ], [ 0.002752, 0.00029, -0.019226 ], [ -0.00504, -0.015287, 0.010802 ], [ 0.005024, 0.015199, -0.010849 ], [ 0.038291, 0.083623, -0.157677 ], [ -0.00009, -0.000042, 0.000365 ], [ -0.038169, -0.083384, 0.157629 ] ]

[ [ -0.0001584095016149171, -0.0001628409730942942, -0.0007867422253175847 ], [ -0.0001628409730942942, -0.0053782459986823445, -0.004051800479249635 ], [ -0.0007867422253175847, -0.004051800479249635, -0.00018418693430481494 ] ]

true

null

0.182541

0.063227

null

CO_7855116486413545126067718

7855116486413545126067718698347871843634014004832054679968502927574534625562665866509884732386450831028316749914342509528057545927298082685684949647878248

1522959084796171971672025294853444705752379498923931233154050296552886937294749171918747995402955782914953355754122445777715209574094988039353701052280957

[ [ 0.276011, 2.58335, 1.33513 ], [ 2.84257, -3.17001, -0.842695 ], [ 7.22931, 7.18511, -5.77644 ] ]

[ [ 3.12101, -0.58264, 0.48104 ], [ 2.00021, 1.59291, -0.29164 ], [ 5.71927, 2.18364, -2.19101 ], [ 6.63126, 6.01174, -3.39603 ], [ 3.68951, 0.5319, -1.78105 ], [ 4.61597, 4.39102, -3.03974 ], [ 8.38501, 5.08013, -5.14113 ] ]

[ true, true, true ]

Ni4Ti3

A4B3

[ "Ni", "Ti" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 28, 28, 28, 28, 22, 22, 22 ]

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1016" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009242112734090523895610

100924211273409052389561025751063862519522176900965016411330738628233120136976238173732916239383077771182956599814038707427959304219813023860358398287797

2025-04-16T16:52:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-81.628997

[ [ -0.043235, -0.000001, -0.104957 ], [ -0.042962, -0.000005, -0.104175 ], [ 0.025924, 0.000019, 0.075882 ], [ 0.025735, -0.000069, 0.075346 ], [ -0.107943, -0.000012, -0.270079 ], [ -0.108058, 0.000084, -0.270271 ], [ 0.030293, -0.000015, 0.067247 ], [ 0.030394, -0.000017, 0.067448 ], [ 0.111868, -0.000007, 0.271275 ], [ 0.111904, -0.000035, 0.271343 ], [ -0.03331, 0.000012, -0.082426 ], [ -0.032839, 0.000044, -0.081202 ], [ 0.016184, 0, 0.042536 ], [ 0.016044, 0.000002, 0.042034 ] ]

[ [ -0.0015250503398183152, -0.0000011234716426589865, 0.00850936146677294 ], [ -0.0000011234716426589865, -0.0035536656359128915, -0.0000033079998367181266 ], [ 0.00850936146677294, -0.0000033079998367181266, 0.008917618578696964 ] ]

true

null

0.293512

0.140686

null

CO_4400620061129352496340393

4400620061129352496340393465914807676492492178771687884710792486008216829158830143651550060920741023153299602409263703871592139894804982841370926125400443

11958106627849336916431497097496468676984535219493720640758528779768517344935701264728202715791440271945729822739590872374590728367550220039521063144021244

[ [ 1.92856, -2.09788, -0.81434 ], [ 1.92942, 2.09707, -0.814385 ], [ -0.00075, 0.000174, 21.3686 ] ]

[ [ 1.91771, -1.0491, 4.50377 ], [ 1.91775, 1.04848, 15.188 ], [ 2.72062, 1.04818, 1.04493 ], [ 2.71979, -1.04919, 11.7292 ], [ 2.23178, -1.0492, -0.10155 ], [ 2.23183, 1.04836, 10.5827 ], [ 1.36324, 1.04848, 3.20113 ], [ 1.36241, -1.04889, 13.8854 ], [ 2.46054, 1.04827, 5.777 ], [ 2.45972, -1.0491, 16.4613 ], [ 1.66132, -1.04901, 9.2445 ], [ 1.66138, 1.04855, 19.9288 ], [ 1.14669, 1.04856, 8.03537 ], [ 1.14587, -1.04882, 18.7197 ] ]

[ true, true, true ]

Al4Ni8Ti2

Al2Ni4Ti

A4B2C

[ "Al", "Ni", "Ti" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22 ]

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_414" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009197576521927303335399

10091975765219273033353993194909090274942097527520944198544279220963075670420018097738443312891746146327045716671786642651105463797739360239098454761498044

2025-04-16T17:08:59

DS_dtjyh96dypuu_0

1

VASP

DFT

-2.817623

[ [ 5.297754, 12.310348, -6.250904 ], [ 0.152862, 1.819806, -2.930009 ], [ -1.871214, 5.474021, 4.751593 ], [ -2.286034, 2.823108, 3.43898 ], [ -1.061058, 1.133246, 2.072418 ], [ 1.638222, 0.678449, -2.107757 ], [ -2.165355, 14.523687, -1.195861 ], [ 3.448407, -22.649063, -10.526458 ], [ 0.850164, -4.790935, -6.634774 ], [ -3.587073, -5.86788, 14.424131 ], [ -0.418268, -1.910482, 2.548324 ], [ 0.001593, -3.544306, 2.410316 ] ]

[ [ 1.9276517082479199, 0.11301094876143632, 0.3890009327990314 ], [ 0.11301094876143632, 0.8170556747647181, 0.059037561010452114 ], [ 0.3890009327990314, 0.059037561010452114, 0.6912708534262492 ] ]

true

null

25.212653

8.977035

null

CO_3540406820695317933343362

354040682069531793334336247097014992053642177386794233214843180859611532124021824138233632990466413606032652018691497808170637608971780543523417384467141

142343815667137519937353740029156551753145182043682209634618587867622739141126640348342699832300980916680839463660674338064908194469386742390547863518880

[ [ 1.72437, 0.179119, 0.512403 ], [ -1.28687, 6.82357, 4.66395 ], [ 1.16084, -5.56862, 4.26477 ] ]

[ [ 1.32717, -0.16738, 0.60697 ], [ 0.55475, 2.97365, 5.00059 ], [ 1.001, -1.64097, 4.3014 ], [ 1.02344, 1.01091, 2.63413 ], [ 0.20943, -0.33295, 6.42275 ], [ 1.16695, 0.75135, 4.90982 ], [ 1.64842, -4.19598, 4.65735 ], [ -0.49041, 5.16737, 4.72823 ], [ 1.3896, -2.73087, 2.89443 ], [ 0.28781, -0.91214, 1.84469 ], [ 0.89998, 2.01434, 7.03891 ], [ 1.27707, -2.32463, 6.58289 ] ]

[ true, true, true ]

Al5Ni5Ti2

A5B5C2

[ "Al", "Ni", "Ti" ]

[ 0.4166666666666667, 0.4166666666666667, 0.16666666666666666 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1743", "train_1st_stage_1943", "train_1st_stage_1543" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009491127550416602602878

10094911275504166026028787313495700622902448952848429164828059738179805771397490859655931094281484530294349464506492807438377442479315527918895625444696332

2025-04-16T21:09:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.38408

[ [ 0.290252, -0.313785, 0.454205 ], [ -0.195945, 0.212177, -0.306895 ], [ 0.196074, -0.212306, 0.307017 ], [ -0.290316, 0.313712, -0.453847 ], [ 0.053885, -0.059167, 0.084389 ], [ -0.053995, 0.059285, -0.084654 ], [ -0.069918, 0.075676, -0.109782 ], [ -0.000839, 0.000972, -0.001388 ], [ 0.070801, -0.076564, 0.110955 ] ]

[ [ 0.004080074515589885, 0.016501364242101416, 0.008462550148328815 ], [ 0.016501364242101416, 0.003805947434781093, -0.007504416082414476 ], [ 0.008462550148328815, -0.007504416082414476, -0.01115313990231457 ] ]

true

null

0.623706

0.291981

null

CO_5012074470038574842866929

5012074470038574842866929708224799536092333171515313384753677067729325166326608874978350973539139657018881807035208258766692639755056776095194812213865599

6542670251532507057557943824365903095328440993682630723854072605902756203037013119619996357809449293752476644814552258971380596604996057477956424096103838

[ [ -1.64451, 1.60557, 2.16165 ], [ 2.67465, 2.60962, 0.096481 ], [ -3.01629, 6.10634, -9.1328 ] ]

[ [ -1.27944, 1.27061, 1.64367 ], [ -0.62731, 3.31734, 0.6196 ], [ 0.07166, 5.40089, -2.69884 ], [ -1.95085, 4.83799, -3.81941 ], [ 1.25257, 4.12221, -0.8507 ], [ -1.80822, 4.59602, -1.22854 ], [ -0.12172, 5.69781, -5.36913 ], [ -3.12329, 6.10746, -5.65428 ], [ -1.80572, 7.52118, -8.00457 ] ]

[ true, true, true ]

Ni4Ti5

A5B4

[ "Ni", "Ti" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 28, 28, 28, 28, 22, 22, 22, 22, 22 ]

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_649" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4976384734975231458605036

497638473497523145860503659204279942207974168176706656103593431235558984259083638249200986961913300379042062656471392057248080128592122208379535260238996

2025-04-16T16:23:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-41.54781

[ [ -0.000017, -0.097348, 0.007627 ], [ 0.000016, 0.137765, -0.082958 ], [ 0.000024, 0.112077, -0.209807 ], [ -0.000039, -0.491905, -0.161418 ], [ -0.000015, 0.384526, 0.504865 ], [ 0.000031, -0.045115, -0.058309 ] ]

[ [ -0.007294826205967317, -0.0000024341885590944705, 0.0000014355470989531495 ], [ -0.0000024341885590944705, -0.010742011696192641, 0.0004457061666793235 ], [ 0.0000014355470989531495, 0.0004457061666793235, -0.004047930743591587 ] ]

true

null

0.634625

0.287065

null

CO_6764400523034888580791952

6764400523034888580791952622769803638541232356325945591768475241537240754067488664236562095814862896745736270894751460521152446913910026960097366928910624

544864411324712842512875707066424697958524850862226806051730851824310655024850428544914358869563054497948305963162652389475749741280564020527280211470858

[ [ -1.59673, 2.08243, -4.06187 ], [ 1.59673, 2.0824, -4.06185 ], [ 0, -8.16824, 3.85894 ] ]

[ [ 0, -5.83725, 1.89123 ], [ 0, -3.68985, -0.05152 ], [ 0, 0.48384, -4.12278 ], [ 0, -3.50713, -4.26843 ], [ 0, -1.86726, -2.00783 ], [ 0, 2.43433, -6.29977 ] ]

[ true, true, true ]

Ni3Ti3

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 28, 22, 22, 22 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_194" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4974225511123312365709662

4974225511123312365709662065624933346575111131912345264435908785561042318810775809006192931171567430133807308372898163431393757093626227924614992802187597

2025-04-16T18:09:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.405471

[ [ 0.184595, -0.107121, -0.112224 ], [ 0.037851, 0.046717, 0.095866 ], [ -0.048562, -0.00109, -0.028796 ], [ 0.058856, 0.003164, 0.02755 ], [ 0.04176, 0.029663, 0.097791 ], [ -0.156451, 0.025455, -0.03393 ], [ 0.011736, -0.007187, -0.014114 ], [ -0.042933, -0.040131, -0.102448 ], [ 0.002308, 0.031013, 0.069595 ], [ -0.08916, 0.019518, 0.000709 ] ]

[ [ -0.0013989094403842146, -0.0011749640929475233, -0.000037199394390264215 ], [ -0.0011749640929475233, -0.005141880048085146, 0.000622216044759302 ], [ -0.000037199394390264215, 0.000622216044759302, -0.004790982405027989 ] ]

true

null

0.241132

0.105364

null

CO_4522893781309790624777511

4522893781309790624777511912173021369270368091796140200435103856558077693519327092424793874680069451336686012028772105896961287449751890894375916876691834

450489827662770377308148830002406671517631095811825674284000941852045596385970327726233228039593072427091805375863051526286669341957389156136906430574771

[ [ 0.887646, 3.42205, -1.52067 ], [ 4.65363, -4.55423, -2.65843 ], [ -0.450461, 1.75146, -6.05557 ] ]

[ [ 5.38638, -1.15355, -4.3201 ], [ 1.80926, -1.46117, -2.22624 ], [ 1.51251, 3.55789, -5.71586 ], [ 1.35816, 0.94991, -1.93589 ], [ 3.04838, -0.42278, -4.03804 ], [ 4.41984, 0.47225, -6.09205 ], [ 0.27228, 2.50869, -3.93094 ], [ 1.93847, 1.1649, -5.98298 ], [ 3.76757, -0.37508, -8.37696 ], [ 2.61028, -1.30934, -6.28683 ] ]

[ true, true, true ]

Al3Ni6Ti

A6B3C

[ "Al", "Ni", "Ti" ]

[ 0.3, 0.6, 0.1 ]

[ 13, 13, 13, 28, 28, 28, 28, 28, 28, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_968" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4439928108452411647558632

4439928108452411647558632338551308025384265173768585537062272411207436316275275483241572435823079906459165283940499519969265825029233490011018338688020755

2025-04-16T18:07:53

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.02354

[ [ 0.189962, -0.105284, -0.136897 ], [ -0.30058, 0.255575, 0.177976 ], [ -0.107172, 0.063701, 0.002219 ], [ 0.024232, -0.144096, -0.174564 ], [ 0.036459, -0.031912, -0.02278 ], [ 0.112018, 0.085774, 0.053823 ], [ 0.000176, -0.137402, -0.197602 ], [ 0.164928, -0.106013, 0.084082 ], [ -0.068831, -0.054441, -0.099897 ], [ -0.193541, 0.015401, 0.049668 ], [ 0.071697, 0.008444, 0.103725 ], [ 0.070653, 0.150253, 0.160249 ] ]

[ [ 0.009318385879669927, 0.0022512499266148325, -0.0018648380966313997 ], [ 0.0022512499266148325, 0.014949163337585508, 0.0016782169737674904 ], [ -0.0018648380966313997, 0.0016782169737674904, 0.007152956703535991 ] ]

true

null

0.432831

0.199247

null

CO_9954294908589009864739397

9954294908589009864739397726976240968676160859004346442166718813782008126578673674567600060066308780640939543336027235334669701624612487557816668796273009

5723269578805145442160086639984296084916139110780124086941535382176817089144279733781753618772060504301238958432615637584571476603156584939958688448524887

[ [ -0.00321, 4.91723, 0.016678 ], [ -5.53323, 0.005379, 4.27516 ], [ 2.94, 0.024453, 3.87276 ] ]

[ [ -0.09441, 0.8775, 0.07889 ], [ -3.34531, 4.54088, 4.2312 ], [ 0.8291, 4.49449, 3.94384 ], [ -3.48334, 2.10648, 4.15143 ], [ 0.7643, 2.03409, 3.94326 ], [ -1.32402, 3.27681, 3.99041 ], [ -4.02247, 0.83064, 6.18995 ], [ -1.24723, 0.81839, 2.65449 ], [ -1.26787, 0.88271, 5.59408 ], [ -2.66994, 3.29033, 6.68156 ], [ 0.112, 3.28041, 1.6381 ], [ 0.17056, 3.24964, 5.89035 ] ]

[ true, true, true ]

Al2Ni5Ti5

A5B5C2

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.4166666666666667, 0.4166666666666667 ]

[ 13, 13, 28, 28, 28, 28, 28, 22, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1156" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011339965224351563369020

101133996522435156336902074156170463406140237345949163975947669049637650632539620693082047320751847715887521818591872243001095669408817510517055479733150

2025-04-16T20:04:32

DS_dtjyh96dypuu_0

1

VASP

DFT

-20.532861

[ [ -0.000016, 0.000001, -0.000016 ], [ 0.000023, 0.000002, 0.000023 ], [ 0.000019, 0.000002, 0.00002 ], [ -0.000026, -0.000005, -0.000027 ] ]

[ [ -0.004315504239818202, -6.241509125883259e-8, 0 ], [ -6.241509125883259e-8, -0.00431612839073079, 0 ], [ 0, 0, -0.00431562907000072 ] ]

true

null

0.000038

0.00003

null

CO_1209523121752513538692384

12095231217525135386923841302335398227327459276894381685973090032691413902557948641600526619191217838664459547307558991521368089523366590572065436238713202

5920136586194895971651269560356036798734062378095073416980790773147473095254509802051598200065916241335056619267700842216257676969543601849211291394442569

[ [ 0, 3.9557, 0 ], [ 2.79711, 0, 2.79711 ], [ 2.79711, 0, -2.79711 ] ]

[ [ 0, 0, 0 ], [ 4.19566, 1.97785, 1.39855 ], [ 1.39855, 1.97785, 1.39855 ], [ 2.79711, 0, 0 ] ]

[ true, true, true ]

Al3Ti

A3B

[ "Al", "Ti" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_984" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011428160168625692038867

10114281601686256920388675206086572550391924252650300111342883142445387826300211532969971602916462677178545147368806742710192254370631430065849356713520241

2025-04-16T21:17:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.820668

[ [ -0.006055, 0.006093, 0.002119 ], [ -0.000878, 0.000618, 0.001507 ], [ 0.004401, -0.00427, 0.007428 ], [ -0.004362, 0.004204, -0.007274 ], [ 0.000912, -0.000631, -0.001682 ], [ 0.005977, -0.006141, -0.002375 ], [ 0.00201, -0.002133, 0.001227 ], [ -0.001986, 0.002207, -0.001076 ], [ 0.001443, -0.002059, -0.007264 ], [ -0.000003, 0.00006, -0.000095 ], [ -0.001459, 0.002052, 0.007486 ] ]

[ [ 0.0008138303749239181, 0.000020409734841638254, 0.00010816535315155687 ], [ 0.000020409734841638254, 0.000827998600639673, -0.00010779086260400387 ], [ 0.00010816535315155687, -0.00010779086260400387, 0.0007272606433479172 ] ]

true

null

0.009632

0.005703

null

CO_7546065110976661358468927

7546065110976661358468927368398211416985301241046967540131311853381367234618717420428820392461451316446412967463264865557255775915202154700855113005236356

12908343191776058903583771252932080288027236101650011327620482554113970621713583976027512397949171471140658563149555979642497414448944626639088586278414584

[ [ -2.833488, -2.933495, 0.054439 ], [ 4.478672, -1.568469, -4.286564 ], [ 4.963817, -4.771798, 1.23868 ] ]

[ [ 2.03757, -4.90765, -3.96831 ], [ 3.35059, -6.10838, -0.25865 ], [ 4.12881, -4.0564, -2.01151 ], [ 2.21244, -2.18562, -0.93858 ], [ 5.121, -7.83897, -1.39827 ], [ 5.94887, -5.83636, -3.21382 ], [ 3.581, -6.37599, -2.72815 ], [ -0.07318, -2.7996, -0.1675 ], [ 3.7644, -3.66068, 0.39557 ], [ 1.75395, -4.58781, -1.44777 ], [ 2.57687, -2.58141, -3.34568 ] ]

[ true, true, true ]

Al6Ni5

A6B5

[ "Al", "Ni" ]

[ 0.5454545454545454, 0.45454545454545453 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28 ]

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_114" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011455452959639803256809

10114554529596398032568097082513938233330471689214730754526627320339118667627547755970538707141557497682195143655639637655970993205072109619255292837953567

2025-04-16T18:22:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-68.113198

[ [ -0.069183, -0.113263, -0.067543 ], [ -0.132817, -0.003308, 0.06749 ], [ -0.068974, 0.119445, -0.055549 ], [ 0.069329, 0.113344, 0.067535 ], [ 0.132617, 0.003348, -0.067533 ], [ 0.069023, -0.119552, 0.055489 ], [ -0.000005, -0.000025, -0.000124 ], [ -0.000017, 0.000007, -0.000094 ], [ -0.000093, 0.000187, 0.003938 ], [ 0.000268, -0.000452, 0.014878 ], [ -0.000239, 0.000446, -0.01449 ], [ 0.000093, -0.000176, -0.003997 ] ]

[ [ 0.0005703491039232121, 0.000015416527540931647, 0.00003133237581193396 ], [ 0.000015416527540931647, 0.0005543708405609509, -0.000054738035033996175 ], [ 0.00003133237581193396, -0.000054738035033996175, 0.000020284904659120586 ] ]

true

null

0.149045

0.077573

null

CO_1152579802679019462028936

11525798026790194620289366165950717492391340362023590539306372510667996405752157786427961705910684602272939065825437700089031576949990795816718940060028711

7646040104259153848926730320871678980248063668626297144872312137630833551379294988183613408604006636996836071112629590737091989998798342395085334007084921

[ [ -4.45607, 2.56827, 0.261746 ], [ -0.003844, -5.14321, -0.261746 ], [ -1.24618, 2.15844, 8.2678 ] ]

[ [ -4.97023, -0.84486, 8.11151 ], [ -4.34017, 3.21371, 4.46469 ], [ -4.96828, 1.73885, 8.243 ], [ -2.10357, -0.63596, 4.20294 ], [ -2.72976, 0.44865, 8.11151 ], [ -2.10164, 1.92354, 4.3332 ], [ -2.9138, -1.81963, 2.02333 ], [ -1.30693, 0.54705, 6.15723 ], [ -2.77908, -2.05298, 6.60664 ], [ -1.44096, 0.7792, 1.59747 ], [ -4.3828, 0.72474, 2.71093 ], [ -4.2947, 0.57215, 5.70781 ] ]

[ true, true, true ]

Al7NiTi4

A7B4C

[ "Al", "Ni", "Ti" ]

[ 0.5833333333333334, 0.08333333333333333, 0.3333333333333333 ]

[ 13, 13, 13, 13, 13, 13, 13, 28, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1038" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1010513710840991329802595

10105137108409913298025953695036900005126701600695290722591305290491600548352123115548199124960766874034280246526326436151784395241824217320248771788335149

2025-04-16T21:09:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.164289

[ [ 0.000014, 0.000014, 0.000148 ], [ -0.000015, -0.000024, -0.000208 ], [ -0.009102, 0.019407, 0.196444 ], [ 0.019416, -0.009072, 0.196911 ], [ 0.009126, -0.019414, -0.196606 ], [ -0.019401, 0.009131, -0.196492 ], [ -0.040444, -0.040446, -0.243289 ], [ 0.040405, 0.040404, 0.243092 ] ]

[ [ 0.004782556367708047, 0.00280686906900096, 0.001588214412172254 ], [ 0.00280686906900096, 0.0047845536506283285, 0.0015880895819897361 ], [ 0.001588214412172254, 0.0015880895819897361, 0.00805491718731738 ] ]

true

null

0.249922

0.161389

null

CO_6161544248558507564372999

6161544248558507564372999271225892669675601267961947294595144529086194265363774976018397235816516448883262311049178260034974908895940880661747182465291860

8463047913061256361030392464471217419656801330812594778971528376155428243154109715870285542940981727856585733519926749608196703313104180662219934999955611

[ [ -1.66327, 2.26738, 5.32751 ], [ 2.26738, -1.66327, 5.32751 ], [ 2.07433, 2.07433, -5.57674 ] ]

[ [ 2.07433, 2.07433, -5.57673 ], [ 0.30206, 0.30206, 5.32751 ], [ 2.39971, 0.43252, 3.87518 ], [ 0.43252, 2.39971, 3.87518 ], [ 0.27873, 2.24592, 1.20311 ], [ 2.24592, 0.27873, 1.20311 ], [ 0.44981, 0.44981, 7.88919 ], [ 2.22864, 2.22864, -2.81091 ] ]

[ true, true, true ]

AlNi5Ti2

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.125, 0.625, 0.25 ]

[ 13, 28, 28, 28, 28, 28, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_521" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012216045242983160662264

10122160452429831606622646550831301687809192981710495619610329826774477445894903400768275474190611583113678808853491427899717256255760799482804109579271055

2025-04-16T16:49:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-78.502659

[ [ -0.000213, -0.000193, 0.00009 ], [ 0.000022, 0.000375, -0.000024 ], [ 0.000071, 0.00016, 0.000158 ], [ -0.000128, -0.000268, 0.000139 ], [ 0.000028, 0.000191, -0.000278 ], [ 0.000149, 0.000292, 0.000332 ], [ 0.00009, 0.000315, 0.000102 ], [ -0.00046, -0.000151, 0.000028 ], [ 0.000054, 0.000045, -0.00008 ], [ 0.0005, -0.000253, -0.000249 ], [ 0.000072, 0.000635, -0.00019 ], [ -0.000185, -0.001148, -0.000028 ] ]

[ [ -0.0022092445701976378, -0.00004337848842488864, -0.000005742188395812598 ], [ -0.00004337848842488864, -0.0022232879657308755, 0.000004431471479377113 ], [ -0.000005742188395812598, 0.000004431471479377113, -0.002180658458401093 ] ]

true

null

0.001163

0.000452

null

CO_5818193272412842609320660

5818193272412842609320660126265186989719659679740512859731560563671540491436979630156861951037512446715936924937524414813075084131103696920935134719580779

13369098936720642275515164928477626220206221036501315397745785225773815304994979317603227562352779051299156887738311820580880813154483665144786994706400645

[ [ 3.329596, -2.895359, 2.547877 ], [ 3.329591, -2.89534, -2.547845 ], [ 6.316592, 2.78025, 0.000018 ] ]

[ [ 6.70449, 2.43107, -0.03387 ], [ 4.56019, -1.18986, 1.27936 ], [ 6.43909, -0.08097, 0.00539 ], [ 8.31794, 1.02799, -1.2685 ], [ 6.17362, -2.59293, 0.04472 ], [ 2.84402, 0.30243, -0.03387 ], [ 8.10389, -1.52865, 1.27933 ], [ 10.0341, -0.46428, 0.04471 ], [ 9.76869, -2.97631, 0.00542 ], [ 8.10389, -1.52862, -1.26851 ], [ 2.08248, -1.7282, 1.27931 ], [ 4.47899, -1.21391, -1.2685 ] ]

[ true, true, true ]

Ni9Ti3

Ni3Ti

A3B

[ "Ni", "Ti" ]

[ 0.75, 0.25 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_158" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012269950058303265646822

10122699500583032656468220781157101062367540866028166264863427028972899679334266707872410319912391827156728360171462546024111192111854875783302551521324273

2025-04-16T17:42:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.371081

[ [ 0.000868, -0.036213, 0 ], [ 0.001282, -0.069519, 0 ], [ -0.00285, -0.043801, 0 ], [ -0.000736, 0.035218, 0 ], [ 0.003131, 0.043914, 0.000001 ], [ -0.001014, 0.070551, 0.000001 ], [ -0.001261, 0.05947, -0.000001 ], [ 0.004101, -0.030183, 0 ], [ -0.004398, 0.031003, -0.000001 ], [ 0.000877, -0.060439, 0.000001 ] ]

[ [ 0.004043124781564657, 0.00005973124233470278, 0 ], [ 0.00005973124233470278, 0.0029899949467543747, 0 ], [ 0, 0, 0.0003733670759103365 ] ]

true

null

0.070558

0.048116

null

CO_1254762587276129819977364

12547625872761298199773641774788539291067528648390453220458614795836869628308784171737189732609453496631047249349972387159458620488809922670724902584104603

72035112268006131440223271846328413177252600614764839942545872685781395410632565378396394554304288141319958041755136518782522937618365783497375239714363

[ [ 2.772744, 0.017211, 0 ], [ 1.314311, 11.884312, 0 ], [ 0, 0, 4.103322 ] ]

[ [ 2.76561, 1.12872, 0 ], [ 2.74036, 5.35824, 0 ], [ 2.71522, 9.53458, 0 ], [ 2.703, 11.57327, 2.05166 ], [ 2.75339, 3.16709, 2.05166 ], [ 2.72821, 7.34344, 2.05166 ], [ 1.36705, 3.19444, 0 ], [ 1.34061, 7.48076, 0 ], [ 1.35527, 5.20369, 2.05166 ], [ 1.3289, 9.49046, 2.05166 ] ]

[ true, true, true ]

Al6Ni4

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_27" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012789117882894062977355

10127891178828940629773555653628434378220279687367029698286698440961549971428145695596199602304412983468777211688281720451756569068967197245700375128344457

2025-04-16T18:41:35

DS_dtjyh96dypuu_0

1

VASP

DFT

-83.281611

[ [ 0.000001, -0.357864, 0.00016 ], [ 0.000001, 0.355431, -0.000142 ], [ 0.000001, 0.394144, -0.000024 ], [ 0, -0.394162, 0.00017 ], [ 0, 0.001294, -0.000991 ], [ 0, 0.001372, 0.001069 ], [ -0.000004, -0.030174, 0.000804 ], [ 0.000001, 0.030581, -0.000846 ], [ 0, -0.15204, -0.087588 ], [ -0.000001, -0.15139, 0.087611 ], [ -0.000002, 0.151227, 0.087034 ], [ 0.000002, 0.15158, -0.087256 ] ]

[ [ 0.01101195696588709, -6.241509125883259e-8, 0 ], [ -6.241509125883259e-8, -0.02685066018409348, 0.0000030583394716827964 ], [ 0, 0.0000030583394716827964, -0.01689457931703206 ] ]

true

null

0.394162

0.188792

null

CO_1263676777819543166035840

12636767778195431660358402010598915559724546300016075319235092763514920051871227295634034490703780579423380920712698625923702919094263332495623350208003503

8958611439621974344757357737079493100635952751402499321013907904889836885457160853617239352182438270915855281356836683909274979478735764916869812840017505

[ [ 2.92782, 0, 0 ], [ 0, 7.55184, 0 ], [ 0, 0, 8.45381 ] ]

[ [ 0, 4.23226, 2.11345 ], [ 0, 3.31958, 6.34036 ], [ 0, 1.43647, 2.11345 ], [ 0, 6.11537, 6.34036 ], [ 0, 0, 0 ], [ 0, 0, 4.22691 ], [ 1.46391, 6.65522, 2.11345 ], [ 1.46391, 0.89662, 6.34036 ], [ 1.46391, 2.464, 0.32152 ], [ 1.46391, 2.464, 3.90538 ], [ 1.46391, 5.08784, 8.13229 ], [ 1.46391, 5.08784, 4.54843 ] ]

[ true, true, true ]

Al2Ni2Ti8

AlNiTi4

A4BC

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ 13, 13, 28, 28, 22, 22, 22, 22, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_2nd_stage_167" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012805238247138494870124

10128052382471384948701241896116894813877045518460255782316829553214520919366832844702740463765700020383862378418201826952373682367511503474425234837514314

2025-04-16T18:11:11

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.501834

[ [ 0, -0.000002, -0.534937 ], [ -0.000001, 0.00001, 0.534578 ], [ 0.000001, -0.000005, -0.000574 ], [ 0.000005, -0.000013, 0.534428 ], [ -0.000006, 0.000009, -0.533495 ] ]

[ [ 0.014266154993940105, 6.241509125883259e-8, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 0.01426627982412262, 1.2483018251766518e-7 ], [ 6.241509125883259e-8, 1.2483018251766518e-7, 0.043409945630883094 ] ]

true

null

0.534937

0.427602

null

CO_5581066784934563990036242

5581066784934563990036242333755900485992637239774978424583833295445165247571557947634178169008247694019850931005491935870995106338378716485111128873073754

2441521469946542692702281462419970537399241473355315659914978917846201774400143388636218043036711693477166457694401126534729097836663311010032042997164014

[ [ 1.65941, 0.958061, 7.70425 ], [ -1.65941, 0.958061, 7.70425 ], [ 0, -1.91612, 7.70425 ] ]

[ [ 0, 0, 9.22199 ], [ 0, 0, 13.8908 ], [ 0, 0, 0 ], [ 0, 0, 4.80745 ], [ 0, 0, 18.3053 ] ]

[ true, true, true ]

Ni2Ti3

A3B2

[ "Ni", "Ti" ]

[ 0.4, 0.6 ]

[ 28, 28, 22, 22, 22 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2255" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012891596181034558017025

10128915961810345580170252738492832463813346199839829290395024272317090730944333685493144440444969810161825690385233920059933292324749953815087720263044184

2025-04-16T20:12:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.994164

[ [ -0.00012, -0.000767, 0.000754 ], [ 0.000069, 0.012118, -0.002657 ], [ 0.000038, -0.001714, -0.004065 ], [ 0.000024, -0.000778, -0.01087 ], [ 0.000025, 0.004216, 0.00005 ], [ -0.000058, -0.003815, -0.001354 ], [ -0.000025, 0.001003, 0.010513 ], [ -0.00008, 0.001587, 0.004166 ], [ 0.000127, -0.01185, 0.00346 ] ]

[ [ 0.0004965120509640131, 6.241509125883258e-7, -0.00000193486782902381 ], [ 6.241509125883258e-7, 0.00024847447830141247, 0.000013668904985684336 ], [ -0.00000193486782902381, 0.000013668904985684336, 0.00037985824540125504 ] ]

true

null

0.012406

0.007159

null

CO_1074070432754779901647374

10740704327547799016473748951214528105318293003322377629020392396402092289564361429988569667300978544730675952754182594334588489336682561474686966090078784

6708366515347283385781479701321652764118500171033155358569528095303642053703989903634325001918296570017474903639672566289204602593973677336433695861542176

[ [ 3.532121, 0.001176, -0.002743 ], [ 1.761788, -0.005762, -5.299902 ], [ -0.000417, 5.30159, 1.762202 ] ]

[ [ 0.02125, 0.00129, -0.00478 ], [ 1.78672, 1.78464, -0.00507 ], [ 3.55212, 3.53285, -0.01599 ], [ 1.78576, 0.00277, -1.7777 ], [ 3.55129, 1.77329, -1.78802 ], [ 1.78478, 3.52618, -1.76195 ], [ 3.55053, -0.00491, -3.53447 ], [ 1.78396, 1.76664, -3.53395 ], [ 3.54936, 3.51488, -3.54491 ] ]

[ true, true, true ]

AlNi8

A8B

[ "Al", "Ni" ]

[ 0.1111111111111111, 0.8888888888888888 ]

[ 13, 28, 28, 28, 28, 28, 28, 28, 28 ]

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_317" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013072105050321678719805

10130721050503216787198053403617827043794018768424721045085186691949590875188061118018660412763423802504158349737803931793028519281911697223791740375095260

2025-04-16T16:32:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-12.988051

[ [ 0, 0, -0.000374 ], [ 0, 0.000049, -3.179069 ], [ 0, -0.000049, 3.179442 ] ]

[ [ 0.04391837896427755, 0, 0 ], [ 0, 0.04391944002082895, -7.48981095105991e-7 ], [ 0, -7.48981095105991e-7, 0.017877367343993637 ] ]

true

null

3.179442

2.119628

null

CO_7987720318065343587939363

7987720318065343587939363053734333130621686764864321700229252735510570130045251729999005769140317728844375979061633773283581390356958254053663466852512951

[ [ 1.59079, -2.75532, 0 ], [ 1.59079, 2.75532, 0 ], [ 0, 0, 4.35876 ] ]

[ [ 0, 0, 0 ], [ 1.59079, -0.91844, 3.26427 ], [ 1.59079, 0.91844, 1.09448 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2156" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4454849146297188009967918

4454849146297188009967918228056489528164001345101680431244428209651100085402062823139871152218723731187421001446737886423448046030345450771513058021656634

2025-04-16T17:38:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.602664

[ [ 0.017424, 0.015393, 0.012092 ], [ 0.070139, 0.066522, -0.070897 ], [ -0.070157, -0.066275, 0.07095 ], [ -0.017815, -0.015516, -0.011342 ], [ -0.003573, 0.001961, -0.119799 ], [ 0.003279, -0.001958, 0.119684 ], [ 0.000401, -0.000141, -0.000347 ], [ -0.084196, -0.084629, 0.238508 ], [ 0.000388, -0.000271, -0.000239 ], [ 0.084109, 0.084915, -0.23861 ] ]

[ [ -0.015089035557096554, -0.0031956526724522282, -0.0009160662944058858 ], [ -0.0031956526724522282, -0.014752618215211446, -0.00012195908831975884 ], [ -0.0009160662944058858, -0.00012195908831975884, -0.01695387365372795 ] ]

true

null

0.26687

0.106635

null

CO_3807809426390067695715173

3807809426390067695715173679173150250544326952334343409029008964653282759942249843254774228161531118323198785962631501118033017137598221210131870741840585

10328887217743919344237822355011756062657032901985483290650909317820920547278211407704717065859569154073381900959447373136823782907292343076033427921354240

[ [ 2.67983, -2.99494, -0.08628 ], [ -3.83337, -3.35674, -2.54476 ], [ 3.25401, 0.369305, -5.38893 ] ]

[ [ 2.32233, -0.48467, -4.68414 ], [ 1.0202, -4.36027, -4.23995 ], [ 1.08131, -1.69746, -1.13275 ], [ 0.35336, -2.20882, -5.99122 ], [ 3.03858, -2.59285, -2.90007 ], [ -0.93707, -3.46488, -2.47263 ], [ 2.67776, -2.84422, -5.38082 ], [ 1.41906, -4.07179, -1.86546 ], [ 0.76107, -4.52258, -6.6532 ], [ 0.68244, -1.98595, -3.50724 ] ]

[ true, true, true ]

Al6Ni4

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_514" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4443028861816130860680822

4443028861816130860680822247074842163480601841340188769024029523769959345876714051141563876203795504073135613222886119411348823742761967101238008014963797

2025-04-16T20:40:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.866451

[ [ 0, 0, 0.000004 ], [ 0, 0.000129, -0.000002 ], [ 0, -0.000129, -0.000002 ] ]

[ [ 0.002436185842014753, 0, 0 ], [ 0, 0.002434999955280835, 0 ], [ 0, 0, -0.006898864867021283 ] ]

true

null

0.000129

0.000087

null

CO_7670696496255706488855594

767069649625570648885559405645582813878855791916124894119553779263679983130835307964780545286970779582782050053129907448642524486463812981195344159153453

7781240979458895493769672004493694776553958958746626334485134150108803499700268264381133402150946272833957013650544211288058767244881133927353604139092932

[ [ 2.34502, -4.06168, 0 ], [ 2.34502, 4.06168, 0 ], [ 0, 0, 2.70071 ] ]

[ [ 0, 0, 0 ], [ 2.34502, 1.35388, 1.35036 ], [ 2.34502, -1.35388, 1.35036 ] ]

[ true, true, true ]

Al3

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13, 13 ]

3

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_518" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4445610271451256504467531

4445610271451256504467531156609887387030486606225866261481334778779696050586193093935379730049613461486070732301178987801632139491702623921922193576644038

2025-04-16T17:48:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-106.714674

[ [ 0.193847, -0.335826, 0.000236 ], [ -0.192791, 0.33325, -0.000197 ], [ -0.383775, 0.000844, 0.00022 ], [ -0.19215, -0.333269, -0.000201 ], [ 0.000659, -0.00002, -0.000296 ], [ 0.000732, -0.000047, 0.00027 ], [ -0.000554, -0.00028, -0.000301 ], [ -0.000574, -0.00028, 0.00025 ], [ 0.386147, -0.000213, -0.000176 ], [ 0.190993, 0.332756, 0.000241 ], [ 0.074391, -0.128856, -0.000239 ], [ -0.074705, 0.128198, 0.000138 ], [ -0.147601, 0.001861, -0.000248 ], [ -0.073745, -0.126622, 0.000208 ], [ 0.146798, 0.000498, 0.000203 ], [ 0.072328, 0.128007, -0.000108 ] ]

[ [ -0.016699719402121987, -0.000047934790086783425, -0.000001061056551400154 ], [ -0.000047934790086783425, -0.01669197993080589, 8.113961863648235e-7 ], [ -0.000001061056551400154, 8.113961863648235e-7, -0.001268337069470737 ] ]

true

null

0.387757

0.199941

null

CO_2499739648329336846402076

2499739648329336846402076266838427628137803455465595598476188657694673494455029621469438236490591994739188694058558940963223606752420715568536500923418216

8036702183728328939170243307694461476853866862946082214318615822694283339201921797713894004535476604671933176545517165253987204908259072484904261758540245

[ [ 7.0743, 0.001129, 0 ], [ -3.53831, 6.12583, 0 ], [ 0, 0, 4.77034 ] ]

[ [ -1.41645, 2.45233, 1.19258 ], [ -2.1218, 3.67352, 3.57775 ], [ -0.70623, 6.12628, 1.19258 ], [ 1.41559, 2.45279, 3.57775 ], [ -0.00072, 4.08425, 0 ], [ -0.00072, 4.08425, 2.38517 ], [ 3.53678, 2.04271, 0 ], [ 3.53678, 2.04271, 2.38517 ], [ 4.24233, 0.00069, 3.57775 ], [ 2.12046, 3.67416, 1.19258 ], [ -0.91545, 1.58505, 3.57775 ], [ -2.62278, 4.54081, 1.19258 ], [ 1.8305, 0.00032, 3.57775 ], [ 0.9149, 1.58521, 1.19258 ], [ 1.70562, 6.12664, 1.19258 ], [ 2.62115, 4.54172, 3.57775 ] ]

[ true, true, true ]

Ni10Ti6

Ni5Ti3

A5B3

[ "Ni", "Ti" ]

[ 0.625, 0.375 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22, 22, 22, 22 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_154" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4447650126673584085099192

4447650126673584085099192094807424567643920096143162476037893085042869651715407933888345427212332480547326104248104989713077271900723140902489964237552298

2025-04-16T17:12:24

DS_dtjyh96dypuu_0

1

VASP

DFT

20.467483

[ [ -24.401087, -7.948774, 8.094922 ], [ 25.665907, 6.931006, 1.279428 ], [ -15.635562, -1.39751, -0.371219 ], [ 6.953874, 2.617246, -0.099874 ], [ -18.137666, -9.869439, -4.535409 ], [ 16.10506, 7.567715, 2.91764 ], [ -9.872168, 1.482464, -1.435702 ], [ -32.248707, -4.837627, 8.911657 ], [ 22.168856, -4.630546, -4.781151 ], [ 48.585189, 26.272691, -5.347506 ], [ -50.830827, -20.893636, 0.574132 ], [ 31.64713, 4.706412, -5.206918 ] ]

[ [ 2.4062550594921275, 0.37884400016829906, -0.08771898065134967 ], [ 0.37884400016829906, 0.9124129518692325, -0.005235315439699618 ], [ -0.08771898065134967, -0.005235315439699618, 0.6401527688550828 ] ]

true

null

55.492078

27.144824

null

CO_6611302370091880351772454

6611302370091880351772454836935627165648940226409968101690239315577660986214088508530363498306851972936710809118171875942809731829396116946231778788204942

9278804922314777849500753304096689618088103948903889449673083886713153124235740366426246212288461482116626674778055079855352236085733172701867567444060909

[ [ 1.60597, 0.488355, 4.27488 ], [ -1.24794, 6.52164, -0.051801 ], [ -1.54314, -0.628937, 4.32744 ] ]

[ [ 0.38166, 6.79729, 4.21625 ], [ -1.31848, 5.78195, 4.08284 ], [ -0.39726, 2.01673, 3.99187 ], [ -2.10559, 3.17949, 4.37438 ], [ -1.208, 5.50649, 6.49792 ], [ 1.13051, 1.98397, 4.22412 ], [ -0.545, 4.07437, 4.48891 ], [ -1.25433, 3.04497, 6.62006 ], [ -1.36519, 5.31745, 2.28337 ], [ 0.32634, 1.27081, 2.07662 ], [ -0.93188, 0.64343, 2.12883 ], [ 0.05493, 3.2692, 6.27153 ] ]

[ true, true, true ]

Al5Ni4Ti3

A5B4C3

[ "Al", "Ni", "Ti" ]

[ 0.4166666666666667, 0.3333333333333333, 0.25 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1343", "train_1st_stage_1596", "train_1st_stage_1996", "train_1st_stage_1796", "train_1st_stage_1396" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4447163547032676267384525

4447163547032676267384525137781229657109290698862813742687146486608593345412216301733709145528827058664475994659452948928464487305326032448081353721874682

2025-04-16T21:13:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-83.018384

[ [ 0.176159, -0.162582, 0.194961 ], [ 0.531842, -0.000402, -0.018214 ], [ -0.531903, 0.000509, 0.017773 ], [ -0.17671, 0.161898, -0.194727 ], [ -0.373875, -0.322831, 0.410836 ], [ 0.37393, 0.322959, -0.410289 ], [ -0.000124, 0.000203, -0.000298 ], [ -0.082392, 0.235683, -0.286076 ], [ 0.270919, -0.274072, 0.329144 ], [ 0.000018, -0.000392, 0.000401 ], [ -0.270403, 0.274034, -0.329069 ], [ 0.082539, -0.235007, 0.285559 ] ]

[ [ -0.01112424171506173, -0.0048709985520218125, 0.0064688248882479255 ], [ -0.0048709985520218125, -0.004444703478723985, 0.008938340388994897 ], [ 0.0064688248882479255, 0.008938340388994897, -0.00850293271237328 ] ]

true

null

0.642486

0.394974

null

CO_8151360557051596579230394

8151360557051596579230394797309818082666722436974940590412310910480803750033562549697206365568753983421349490173763575329257960014532193642699931777292587

10931846854805406602505142059814268618691045003738108913432803018701313460941025115887906064239339887371232472963554523953557531979489675624312576206619233

[ [ 0.080643, 3.07697, 2.49618 ], [ 3.78355, -4.91967, 2.79631 ], [ 3.76606, 5.23327, -3.42678 ] ]

[ [ 3.99859, -1.14683, 4.43035 ], [ 1.49751, 2.03547, 0.58837 ], [ 3.62043, 3.60212, -1.41138 ], [ 4.98354, 4.94174, 0.03911 ], [ 5.62592, 3.43713, 1.87307 ], [ 3.35621, 0.35778, 2.59639 ], [ 2.5993, 4.35728, 0.83659 ], [ 1.85085, -0.57609, 0.65034 ], [ 4.04977, 1.87304, 0.70616 ], [ 2.56771, -2.25767, 2.70004 ], [ 4.85172, -1.15512, 1.26716 ], [ 3.26707, 6.21369, -1.47335 ] ]

[ true, true, true ]

Ni6Ti6

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 28, 28, 28, 28, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_670" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4465920185356472880225421

4465920185356472880225421745762073012247465042145750759210760448052909785523629150838446032528516649899389677318580235450154048759924770118293918105739932

2025-04-16T17:30:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.208267

[ [ 5.940609, -1.074809, 0.000052 ], [ -2.03986, 5.681251, 0.000052 ], [ -3.901079, -4.607469, 0.000051 ], [ -5.940701, 1.074562, -0.000052 ], [ 2.039815, -5.68162, -0.000051 ], [ 3.901272, 4.606651, -0.00005 ], [ 1.655198, 2.625424, 0.000013 ], [ -3.09984, 0.120788, 0.00001 ], [ 1.445732, -2.745586, 0.000012 ], [ -1.655277, -2.625137, -0.000016 ], [ 3.099885, -0.120272, -0.000008 ], [ -1.445973, 2.745376, -0.000012 ], [ 0.000313, -0.000009, -0.000002 ], [ -0.000093, 0.000851, 0.000001 ] ]

[ [ 0.1399598502991712, 0.0000354517718350169, 0 ], [ 0.0000354517718350169, 0.14002775791846084, 1.2483018251766518e-7 ], [ 0, 1.2483018251766518e-7, 0.2188168866332268 ] ]

true

null

6.037151

3.917108

null

CO_6363199393170849199473519

636319939317084919947351982670477803460156607464884166289881422348865892597185205513313527333838812032376025182581770864616327883904131385181579342468387

9875124266464515289865649724738575191894255811358990331624951433698279826408259055956231942726705903183711160054753626156773009454781131731767368575381283

[ [ 3.83411, -6.64088, 0 ], [ 3.83411, 6.64088, 0 ], [ 0, 0, 3.89877 ] ]

[ [ 1.31357, -0.22977, 0.97469 ], [ 3.37632, -5.38841, 0.97469 ], [ 6.81245, -1.02269, 0.97469 ], [ 6.35466, 0.22977, 2.92408 ], [ 4.2919, 5.38841, 2.92408 ], [ 0.85577, 1.02269, 2.92408 ], [ 1.68931, 1.9989, 0.97469 ], [ 5.09247, 0.46353, 0.97469 ], [ 4.72056, 4.17844, 0.97469 ], [ 5.97891, -1.9989, 2.92408 ], [ 2.57576, -0.46353, 2.92408 ], [ 2.94767, -4.17844, 2.92408 ], [ 3.83411, -2.21407, 0.97469 ], [ 3.83411, 2.21407, 2.92408 ] ]

[ true, true, true ]

Al6Ni6Ti2

Al3Ni3Ti

A3B3C

[ "Al", "Ni", "Ti" ]

[ 0.42857142857142855, 0.42857142857142855, 0.14285714285714285 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 22, 22 ]

14

3

[ 1, 1, 1 ]

[ "train_1st_stage_2387" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4461288612526755135272372

4461288612526755135272372732607997448318028596203890633794287524040405770714896014546802223591839995027681086032589596816978950870734985442176924340302957

2025-04-16T18:43:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.446249

[ [ -0.07043, -0.093518, 0.112727 ], [ 0.242071, 0.196277, -0.227831 ], [ -0.617516, -0.554606, 0.593718 ], [ 0.445875, 0.451848, -0.478615 ] ]

[ [ 0.029996505613721164, -0.006565006543877787, 0.004449259780385881 ], [ -0.006565006543877787, 0.02993827233357667, 0.0055433963301532154 ], [ 0.004449259780385881, 0.0055433963301532154, 0.02932111191120933 ] ]

true

null

1.020497

0.591019

null

CO_1031076120681695072430701

10310761206816950724307018180825291164641831548442430498680289766108298441138681844185793135226313494215703384952871213786671734108199992498792478315442757

[ [ 0.039079, 1.88691, 1.82894 ], [ 1.88015, -1.86592, -0.012643 ], [ 5.42922, 5.4293, -3.62058 ] ]

[ [ 0.0834, 1.92267, 1.79751 ], [ 1.8071, 1.80109, 0.02545 ], [ 3.67866, 1.74113, -1.76511 ], [ 5.59094, 3.65301, -1.85001 ] ]

[ true, true, true ]

Ni2Ti2

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2341" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4457703283115339223151965

445770328311533922315196576913878936765585577034293444352119906745749385294139498673292245596638789191772386621247706555087428238440738530601825335272272

2025-04-16T21:37:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-25.923398

[ [ 0.0003, 0.000003, 0.000354 ], [ 0.000032, 0.000018, 0.000019 ], [ -0.000301, -0.000036, -0.000327 ], [ -0.000031, 0.000015, -0.000047 ] ]

[ [ -0.00040413771590094096, 0.000059543997060926276, -0.000008363622228683565 ], [ 0.000059543997060926276, -0.008044930772715966, -0.00005941916687840862 ], [ -0.000008363622228683565, -0.00005941916687840862, -0.00040407530080968217 ] ]

true

null

0.000464

0.000252

null

CO_1854848856609822827451532

1854848856609822827451532140750607190515265466275694045598252758412189344217166570351505079482683018307107490561162231141650520031234230468208527310305759

[ [ 3.64337, 0.036545, 0.000179 ], [ -0.000179, 0.036545, -3.64337 ], [ 1.78629, 3.55777, -1.78629 ] ]

[ [ 1.7863, 3.55777, -1.78629 ], [ 1.80385, 1.81543, -3.62563 ], [ 1.82159, 0.03655, -1.8216 ], [ 3.62563, 1.81543, -1.80385 ] ]

[ true, true, true ]

Ni3Ti

A3B

[ "Ni", "Ti" ]

[ 0.75, 0.25 ]

[ 28, 28, 28, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_491" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4463044846840431540972757

4463044846840431540972757910422186550091309497867817639769996493237878415926454427880486324491892804588637644209145321579169303218126673070618062110843262

2025-04-16T20:10:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-55.024156

[ [ 0.206141, 0.206728, 0.206048 ], [ -0.206665, -0.206834, 0.206675 ], [ -0.206299, 0.206211, -0.20701 ], [ 0.206735, -0.206117, -0.206249 ], [ -0.014918, -0.013227, -0.014068 ], [ 0.013694, 0.013248, -0.012276 ], [ 0.013007, -0.013391, 0.013275 ], [ -0.011695, 0.013382, 0.013605 ] ]

[ [ -0.020718876788643252, -0.000008176376954907068, 0.0000039321507493064525 ], [ -0.000008176376954907068, -0.020716317769901637, 0.000008301207137424733 ], [ 0.0000039321507493064525, 0.000008301207137424733, -0.020717566071726815 ] ]

true

null

0.358058

0.190358

null

CO_1292238843353909883910342

12922388433539098839103425458022274204687684062023682965442684799863943815242873983204410015555803298714498214705988808742913255020781620785759377040253924

11410680468899519980815805533190418310603605062523755094153626185360871924230516861938451118675062583436761403141935032521696253484297016176975215744000256

[ [ 4.76452, 0, 0 ], [ 0, 4.76452, 0 ], [ 0, 0, 4.76452 ] ]

[ [ 1.87529, 1.87529, 1.87529 ], [ 0.50697, 2.88923, 4.25754 ], [ 2.88923, 4.25754, 0.50697 ], [ 4.25754, 0.50697, 2.88923 ], [ 0.39349, 0.39349, 0.39349 ], [ 1.98876, 4.37102, 2.77575 ], [ 4.37102, 2.77575, 1.98876 ], [ 2.77575, 1.98876, 4.37102 ] ]

[ true, true, true ]

Ni4Ti4

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 28, 28, 22, 22, 22, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_80" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4464704530052967848164538

4464704530052967848164538294539868915007681406244472426585995483051171780382512544341590352399582075793250367478324763979661066856842367774475678242411959

2025-04-16T18:45:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-74.419756

[ [ -0.000019, -0.060756, 0.217438 ], [ 0.000019, 0.058257, -0.217039 ], [ -0.000016, 0.007566, 0.026291 ], [ 0.000016, -0.008066, -0.026326 ], [ -0.000007, -0.166413, 0.042471 ], [ 0.000007, 0.166796, -0.043949 ], [ -0.000017, -0.025561, 0.133234 ], [ 0.000017, 0.02804, -0.132943 ], [ -0.000021, 0.025256, -0.105918 ], [ 0.00002, -0.025326, 0.105807 ], [ -0.000014, 0.207601, -0.102166 ], [ 0.000015, -0.207637, 0.101936 ], [ 0.000018, 0.094181, 0.013692 ], [ -0.000018, -0.093939, -0.012528 ] ]

[ [ -0.012815565857993576, 1.2483018251766518e-7, 0 ], [ 1.2483018251766518e-7, 0.005042140732253531, -0.0016633621820478883 ], [ 0, -0.0016633621820478883, 0.02361181626849014 ] ]

true

null

0.231379

0.142247

null

CO_1023442075188153629783257

1023442075188153629783257601873140167892318842018678863593506543356402935292846356378963647280232982551524939796578444202604364795572944087404826704890431

10619965286946007425537223244096036289883641850911234781887270172826063054254633083129145963818273644532978488276134333726143685993186142447770470799121914

[ [ 3.92211, 0, 0 ], [ 0, 6.20216, 0.039042 ], [ 0, 2.85765, 8.31129 ] ]

[ [ 0.98053, 3.1105, 7.29415 ], [ 2.94158, 5.9493, 1.05619 ], [ 0.98053, 2.31026, 4.64993 ], [ 2.94158, 6.74954, 3.70041 ], [ 0.98053, 4.58906, 2.98044 ], [ 2.94158, 4.47074, 5.3699 ], [ 0.98053, 5.73951, 7.32158 ], [ 2.94158, 3.32029, 1.02876 ], [ 0.98053, 4.66353, 0.58663 ], [ 2.94158, 4.39627, 7.7637 ], [ 0.98053, 6.07821, 4.9258 ], [ 2.94158, 2.98159, 3.42453 ], [ 2.94158, 7.54355, 6.51363 ], [ 0.98053, 1.51625, 1.8367 ] ]

[ true, true, true ]

Al8Ni4Ti2

Al4Ni2Ti

A4B2C

[ "Al", "Ni", "Ti" ]

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 22, 22 ]

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_573" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4464172939503941585816358

4464172939503941585816358539727498365717977982132934422210429991088963214586509211675610915486835645496949540801851172469727379739021863021868042007172043

2025-04-16T21:51:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.741492

[ [ 0.000203, -0.000039, 0.000001 ], [ -0.205346, -0.172017, 0.002575 ], [ 0.129712, -0.098766, 0.005278 ], [ -0.061556, -0.197776, 0.001039 ], [ -0.019923, 0.122818, -0.008801 ], [ 0.000227, 0.000078, 0.000019 ], [ 0.020724, -0.122919, 0.008801 ], [ 0.061063, 0.197924, -0.001055 ], [ -0.130253, 0.098608, -0.005265 ], [ 0.205149, 0.172089, -0.002592 ] ]

[ [ -0.003564525861791929, 0.0014198809110471822, 0.0005969379327994748 ], [ 0.0014198809110471822, -0.004946895302992553, 0.0008430406376330516 ], [ 0.0005969379327994748, 0.0008430406376330516, -0.003736417023118753 ] ]

true

null

0.267887

0.152666

null

CO_3266630304958183608198124

3266630304958183608198124920251053937115132824434552752467873214254445836089707578646557251327818591387912806422817425402671172609801329697742653874257175

1092394524733032224193501605797315896941374719170594828473372638402211200606403857790607728872868138338909351794516154555981625614791993284083738568047471

[ [ -0.002572, -0.017837, -4.02248 ], [ 4.01342, 6.05294, -2.01924 ], [ 4.01597, -4.06695, 0.011885 ] ]

[ [ 4.01342, 6.05294, -2.01924 ], [ 1.98066, 1.98608, -4.02382 ], [ 4.01081, 3.98469, -4.02781 ], [ 1.98687, -0.03334, -2.00853 ], [ 3.96383, 1.95013, -2.01129 ], [ 6.0214, 4.01946, -2.0133 ], [ 4.06298, 0.01802, -4.01854 ], [ 6.03995, 2.00149, -4.0213 ], [ 4.01601, -2.01654, -2.00203 ], [ 6.04616, -0.01793, -2.00601 ] ]

[ true, true, true ]

NiTi9

A9B

[ "Ni", "Ti" ]

[ 0.1, 0.9 ]

[ 28, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_979" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013662891712879979274804

10136628917128799792748040184620134443317539503622757203585088101277899140033092086135099338425750508770485564210135436202023922721076516046809452569575153

2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.717908

[ [ 0.000829, -0.000837, -0.000977 ], [ -0.001058, 0.001088, 0.001204 ], [ 0.001202, -0.001226, -0.001361 ], [ 0.074213, -0.074247, -0.084642 ], [ -0.074544, 0.074552, 0.085037 ], [ 0.074256, -0.074224, -0.084697 ], [ -0.000277, 0.000281, 0.000318 ], [ -0.074622, 0.074613, 0.08512 ] ]

[ [ -0.0002803061748434171, 0.0023596649401314246, 0.001968696808486097 ], [ 0.0023596649401314246, -0.00027918270320075815, -0.0019697578650374973 ], [ 0.001968696808486097, -0.0019697578650374973, -0.001435235023496855 ] ]

true

null

0.135576

0.068367

null

CO_1332310206881045983030073

13323102068810459830300732838386467254345051579846364826917165465752891345941026403725593391043049145265031017974562929734727327269221887410287611823660303

10781132259720055762907988953790202148735435933030256420958641389550251283422746441000229066731885882625409075798842644260928926951819049911179997429585258

[ [ 0.983955, 3.41882, -2.13387 ], [ 3.41882, 0.983955, 2.13387 ], [ 3.01954, -3.01954, -3.44546 ] ]

[ [ 0.98396, 3.41882, -2.13387 ], [ 2.49373, 1.90905, -3.8566 ], [ 2.20139, 2.20139, 0 ], [ 1.24014, 0.96125, -1.92063 ], [ 2.76336, -0.56198, -3.6587 ], [ 2.45757, -0.25619, 0.21324 ], [ 3.71116, 0.69162, -1.72273 ], [ 3.98079, -1.7794, -1.52483 ] ]

[ true, true, true ]

Al3Ni5

A5B3

[ "Al", "Ni" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 28, 28, 28, 28, 28 ]

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_728" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013776845161613689763882

10137768451616136897638828709541917676089906192786318828943426292584185748879658474938412583847755664751671455268851912617217340631616903499548923627734977

2025-04-16T15:14:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-23.373617

[ [ -0.000266, 0.000261, 0.000483 ], [ 0.000263, -0.000266, 0.000483 ], [ -0.000002, -0.000003, -0.000091 ], [ -0.001808, -0.001806, 3.1987 ], [ 0.001813, 0.001814, -3.199575 ] ]

[ [ 0.04829461308789059, 0.00002328082903954455, -0.000023967395043391712 ], [ 0.00002328082903954455, 0.04829473791807311, -0.000023967395043391712 ], [ -0.000023967395043391712, -0.000023967395043391712, 0.043798729234334366 ] ]

true

null

3.199576

1.279918

null

CO_2605644033653826565912709

2605644033653826565912709694197182352847105548558868751658189904790030809571839025231783922672492332089006995857470518990475343097727858879267388682544483

4295116223052279120608623847505043777065795638865159219260741737317851988109361402221818417423436294435645802004866398341792246083811589216745250374468523

[ [ -2.01107, 2.01107, 4.84062 ], [ 2.01107, -2.01107, 4.84062 ], [ 2.01107, 2.01107, -4.84062 ] ]

[ [ 2.01107, 0, 2.42031 ], [ 0, 2.01107, 2.42031 ], [ 0, 0, 0 ], [ 0, 0, 3.67887 ], [ 0, 0, 6.00237 ] ]

[ true, true, true ]

Al2NiTi2

A2B2C

[ "Al", "Ni", "Ti" ]

[ 0.4, 0.2, 0.4 ]

[ 13, 13, 28, 22, 22 ]

5

3

[ 1, 1, 1 ]

[ "train_1st_stage_2150" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4496639995481862288041668

4496639995481862288041668766091982866445015401265591790817767874307370341162494021218886684037517158161747796317452735010925856641464990446893261456123209

2025-04-16T18:53:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.387874

[ [ -0.000264, -0.295421, -0.144841 ], [ 0.000257, 0.295414, 0.144641 ], [ 0.002472, 0.420663, 0.511885 ], [ -0.002465, -0.420656, -0.511684 ] ]

[ [ -0.010601265665403972, 0.000018100376465061445, 0.000008613282593718895 ], [ 0.000018100376465061445, 0.0003791092643061491, 0.004837356817833301 ], [ 0.000008613282593718895, 0.004837356817833301, 0.004454190572595328 ] ]

true

null

0.662563

0.495727

null

CO_1038045053737713988598234

10380450537377139885982345969939737557309499132926528898937182940617829556552467454011658278482648191650149544498714767533414405139606182590363180333793838

12065224451189054731442782389752233886766845482623048638425653904107790093835813954074550157143452247882566218131589671520190917448813807394951582068645351

[ [ 1.42332, -2.43416, 4.70012 ], [ -1.40159, 2.46254, 4.69397 ], [ -1.41533, -2.46712, -4.68744 ] ]

[ [ -1.41523, -2.46462, -4.64195 ], [ -1.40446, 0.81919, 2.30418 ], [ -1.40467, -2.42371, -0.06431 ], [ 0.0083, -1.65587, 2.42666 ] ]

[ true, true, true ]

Al2Ti2

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

[ 13, 13, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_281" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4500913441336435125366850

4500913441336435125366850229799933911222476866736240851317684724968401912707781198571632717902271401063061417150535071022873324720079448990219001047045514

2025-04-16T21:30:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.819586

[ [ 0.000075, -0.404647, 0.000021 ], [ -0.000017, 0.404545, 0.000001 ], [ -0.000019, -0.00002, 0.000029 ], [ -0.000017, -0.00007, 0.000008 ], [ -0.000032, -0.000058, -0.000027 ], [ 0.000066, -0.04688, 0.000018 ], [ -0.000024, 0.046738, -0.000005 ], [ -0.000032, 0.000391, -0.000044 ] ]

[ [ 0.0009844108193343074, 6.241509125883259e-8, -0.000006491169490918588 ], [ 6.241509125883259e-8, -0.009523793945002745, -6.241509125883259e-8 ], [ -0.000006491169490918588, -6.241509125883259e-8, 0.0009842859891517899 ] ]

true

null

0.404647

0.112924

null

CO_4816282726323575312569745

4816282726323575312569745580538405458281530531889480060806963973331550576024260074078951117440446902779374802747068398855893526714990870569945357792792568

6763846725228566559434239988490490337013351817735454542662284766948052658013029194762095851688786740821377427055800551366305871610460632237281006006613141

[ [ 2.99564, 0, -2.99564 ], [ 0, 6.06891, 0 ], [ 2.99564, 0, 2.99564 ] ]

[ [ 5.99127, 0.13703, 0 ], [ 2.99564, 2.89743, 0 ], [ 1.49782, 1.51723, -1.49782 ], [ 1.49782, 4.55168, -1.49782 ], [ 1.49782, 1.51723, 1.49782 ], [ 5.99127, 2.96944, 0 ], [ 2.99564, 0.06502, 0 ], [ 1.49782, 4.55168, 1.49782 ] ]

[ true, true, true ]

Al2Ni3Ti3

A3B3C2

[ "Al", "Ni", "Ti" ]

[ 0.25, 0.375, 0.375 ]

[ 13, 13, 28, 28, 28, 22, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1000" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1014087042544105394201817

10140870425441053942018171143483510132787065774984631560123819086790937649261215122611925309424359205088272344218158675709556111499203368612677218971719066

2025-04-16T18:30:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-28.691218

[ [ 0.083737, 0.083753, 0.001389 ], [ -0.083765, -0.08372, -0.001384 ], [ 0.081863, -0.081852, -0.00002 ], [ -0.081884, 0.081824, -0.000001 ], [ -0.000031, 0.000029, 0.000002 ], [ 0.000081, -0.000033, 0.000015 ] ]

[ [ 0.011066382925464793, -0.00027512572226893404, -0.00006191577052876192 ], [ -0.00027512572226893404, 0.011066944661286122, -0.00006216543089379724 ], [ -0.00006191577052876192, -0.00006216543089379724, 0.00355803469230101 ] ]

true

null

0.118441

0.078089

null

CO_4544117221824627870622231

454411722182462787062223147736921028604001325851922693607008495969438078979177359820173099799867995206143071952559313125082007738203633198027521532719729

9548037987121990438296014637790722879370347871269237008354478514874700288311664930044101112218313619626057301275003919653864449624148346585097393691022192

[ [ -2.93365, 2.85872, 2.44668 ], [ 2.85872, -2.93365, 2.44668 ], [ 2.93298, 2.93298, -2.35791 ] ]

[ [ 0.97032, 3.8665, 0.07417 ], [ 1.88773, -1.00846, 2.46128 ], [ 0.93308, 1.8875, 2.49107 ], [ 1.92497, 0.97054, 0.04439 ], [ 2.91423, 2.91426, -1.13457 ], [ 2.87679, 2.87676, 1.31211 ] ]

[ true, true, true ]

Al4Ni2

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 13, 13, 28, 28 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_968" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1014404373395800920330761

10144043733958009203307619569542047669723134210184595089383949454464597626469049693928903840796807502281186347223100446269917000141565909327707002295993996

2025-04-17T18:48:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.257218

[ [ -0.013379, 0.000386, 0.303528 ], [ -0.01448, -0.001587, 0.002625 ], [ 0.004105, -0.00056, -0.304731 ], [ 0.015278, -0.001877, 0.295428 ], [ 0.002024, 0.002981, -0.295562 ], [ -0.010579, 0.00013, -0.876858 ], [ 0.020033, -0.000379, 0.006461 ], [ -0.016482, 0.000444, 0.880863 ], [ 0.039026, 0.012479, -1.062943 ], [ -0.009284, -0.002005, 0.026535 ], [ -0.02309, 0.001493, -0.035286 ], [ 0.006828, -0.011505, 1.05994 ] ]

[ [ 0.05498625985193255, 0.0009731761029077176, -0.0016579944841996286 ], [ 0.0009731761029077176, 0.05487803208368973, -0.0008840473525901046 ], [ -0.0016579944841996286, -0.0008840473525901046, 0.039610676610866695 ] ]

true

null

1.063732

0.432327

null

CO_6622515084983771302486504

6622515084983771302486504710098245983366044780574550537288314676166666283405062254319018221098343767963353471213541446517759104382228839327088335702639035

125212464889729745236025599006146970904471507916217947953311896943180000233737847757412643340542290922743093646752034240713299875313676318468017426367816

[ [ 2.70934, 0.000117, 0.026081 ], [ -1.35424, 2.34613, -0.002414 ], [ 0.000049, -0.000017, 26.1279 ] ]

[ [ 0.02557, 0.00015, 0.04382 ], [ -1.30973, 2.34604, 4.35278 ], [ -1.3299, 2.34587, 8.66365 ], [ 1.36449, 0.7822, 2.18363 ], [ 1.39122, 0.78217, 6.55918 ], [ 0.04862, 0.00029, 13.0831 ], [ 0.00731, 0.00022, 17.4181 ], [ 0.05372, 0.00009, 21.7552 ], [ 1.37678, 0.78205, 10.8116 ], [ 1.37964, 0.78201, 15.2637 ], [ 1.40071, 0.78191, 19.6078 ], [ 1.36848, 0.78192, 24.0592 ] ]

[ true, true, true ]

Ni5Ti7

A7B5

[ "Ni", "Ti" ]

[ 0.4166666666666667, 0.5833333333333334 ]

[ 28, 28, 28, 28, 28, 22, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2266" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1014731656602967619979795

10147316566029676199797953242900390070179049317048383698694984400580636156301049634997074414709065889794753605726723363578992515217941941076680760001007314

2025-04-16T18:07:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.545359

[ [ 0.00005, -0.047906, 0.122872 ], [ -0.000073, -0.047908, -0.122847 ], [ 0.000017, 0.147453, -0.000033 ], [ -0.000002, 0.147516, 0.000043 ], [ 0.024737, -0.057505, -0.000037 ], [ -0.024756, -0.05746, 0.00007 ], [ 0.000061, 0.16119, 0.000026 ], [ -0.000034, -0.245382, -0.000094 ] ]

[ [ -0.009991657469078956, 1.2483018251766518e-7, -0.000002808679106647466 ], [ 1.2483018251766518e-7, -0.007126180629385951, 0 ], [ -0.000002808679106647466, 0, 0.001174714432582488 ] ]

true

null

0.245382

0.136306

null

CO_1029798973673031915303975

10297989736730319153039758779472905707229923563793599357098382528989954250880746627505818588818888901014371918421471555656113655786609886153400770476721653

11859346410826014450519765275759196798889506067672160185422994925835405539350146302160595079618521449419657431676205608403952615205622529394730879311830452

[ [ 0, 4.34462, 0 ], [ -2.4992, 0, 4.13312 ], [ 2.4992, 0, 4.13312 ] ]

[ [ 0, 0.00416, 8.22377 ], [ 0, 0.00416, 4.17559 ], [ -1.2496, 2.13811, 4.13312 ], [ 1.2496, 2.13811, 4.13312 ], [ -1.24062, 0.73265, 6.19968 ], [ 1.24062, 0.73265, 6.19968 ], [ 0, 2.88174, 6.19968 ], [ 0, 2.95407, 2.06656 ] ]

[ true, true, true ]

Ni7Ti

A7B

[ "Ni", "Ti" ]

[ 0.875, 0.125 ]

[ 28, 28, 28, 28, 28, 28, 28, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_655" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1050882064534363860272869

10508820645343638602728691489367480317842865838856560309146964555724802544085034852432904458663089221532974758608870128884475314533739180494064180173357065

2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-37.08488

[ [ 0.000001, -0.000009, -0.000022 ], [ -0.000001, 0.000008, 0.000032 ], [ 0, -0.000007, 0.000145 ], [ -0.000002, 0.000007, -0.000126 ], [ 0.000002, 0.000003, 0.000209 ], [ 0, -0.000001, -0.000238 ] ]

[ [ 0.0031152620349108517, -6.241509125883259e-8, 1.2483018251766518e-7 ], [ -6.241509125883259e-8, 0.0031138889029031576, -1.2483018251766518e-7 ], [ 1.2483018251766518e-7, -1.2483018251766518e-7, 0.01756504222733444 ] ]

true

null

0.000238

0.000129

null

CO_5056107841027381923396553

5056107841027381923396553694765873886256062589540629502861272772190949971479251866961658185018843056608252221966868226769513471551189277021352070680950233

9451470905972910606428466911802522431862386901010273756070807733027108267923277088548794878668614955766187364414857492335777535050877574873286078299770845

[ [ 2.12214, -3.67562, 0 ], [ 2.12214, 3.67562, 0 ], [ 0, 0, 5.51634 ] ]

[ [ 2.12214, 1.2252, 4.13726 ], [ 2.12214, -1.2252, 1.37908 ], [ 2.12214, 1.22522, 1.37908 ], [ 2.12214, -1.22522, 4.13726 ], [ 0, 0, 0 ], [ 0, 0, 2.75817 ] ]

[ true, true, true ]

Al2Ni2Ti2

AlNiTi

ABC

[ "Al", "Ni", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 13, 13, 28, 28, 22, 22 ]

6

3

[ 1, 1, 1 ]

[ "train_2nd_stage_604" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

Datasets:

colabfit
/

AlNiTi_CMS_2019

Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82