colabfit/AgPd_NPJ_2021 · Datasets at Hugging Face

PO_1000609132641470919677621

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2025-04-16T18:47:54

DS_y5m3hunroa7x_0

1

VASP

null

-32.136923

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true

null

0.173241

0.138769

null

CO_7558489034318847335341419

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[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_404" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4938239087538268674357754

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2025-04-16T17:44:01

DS_y5m3hunroa7x_0

1

VASP

null

-28.875615

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[ [ 0.133571011670848, 0.01167823389240616, 0.012669189104744034 ], [ 0.01167823389240616, 0.13408146814952118, -0.010786550423331539 ], [ 0.012669189104744034, -0.010786550423331539, 0.08539484584992899 ] ]

true

null

0.02998

0.015355

null

CO_7418555961083485075674640

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[ [ 1.9718104343762606, 1.9729031878041619, 0.0000865610775147 ], [ -3.961743412817783, 1.9911164818520395, 2.0082339891216723 ], [ 3.95703821643593, -1.9860598603315078, 6.009963687914892 ] ]

[ [ -0.00194792, 0.00162842, 0.02920765 ], [ -0.00529352, 1.97773516, 2.03051558 ], [ 1.97628278, -0.00438546, 2.00334957 ], [ -0.00388421, 0.00461029, 3.98441831 ], [ 3.95451399, -0.01039983, 3.97749368 ], [ 1.97393017, -0.00185714, 6.01244853 ] ]

[ true, true, true ]

AgPd5

A5B

[ "Ag", "Pd" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 47, 46, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "unrelaxed_42" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1001227112300931159304014

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2025-04-16T18:24:08

DS_y5m3hunroa7x_0

1

VASP

null

-26.943786

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[ [ -15.289171237690727, 0, -0.011447248713200195 ], [ 0, -15.114103617825615, 0 ], [ -0.011447248713200195, 0, -15.289171237690727 ] ]

true

null

0.366694

0.147634

null

CO_1281226783463325302990819

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[ [ 1.751102, 1.751102, -1.751102 ], [ -1.751102, 1.751102, 1.751102 ], [ 14.008816, -14.008816, 14.008816 ] ]

[ [ 0, 0, 0 ], [ 1.751102, -1.751102, 1.751102 ], [ 5.253306, -5.253306, 5.253306 ], [ 3.502204, -3.502204, 3.502204 ], [ 7.004408, -7.004408, 7.004408 ], [ 8.75551, -8.75551, 8.75551 ], [ 10.506612, -10.506612, 10.506612 ], [ 12.257714, -12.257714, 12.257714 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_637" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1001243155520753311003211

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2025-04-16T21:30:02

DS_y5m3hunroa7x_0

1

VASP

null

-18.207669

[ [ 0, 0, 0.41552 ], [ 0, 0, 0 ], [ 0, 0, -0.41552 ], [ 0, 0, 0 ] ]

[ [ -4.626249386496512, 0, 0 ], [ 0, -4.626249386496512, 0 ], [ 0, 0, -4.061985982699728 ] ]

true

null

0.41552

0.20776

null

CO_1310839832092323791759006

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[ [ 2.052125, 2.052125, 0 ], [ 0, 0, 8.2085 ], [ 2.052125, -2.052125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.052125, 0, 2.052125 ], [ 0, 0, 4.10425 ], [ 2.052125, 0, 6.156375 ] ]

[ true, true, true ]

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_95" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4918556375630510854997188

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2025-04-17T18:48:22

DS_y5m3hunroa7x_0

1

VASP

null

-27.704529

[ [ 0.046412, -0.156318, -0.046412 ], [ 0.041687, -0.098677, -0.041687 ], [ -0.041687, 0.098677, 0.041687 ], [ -0.046412, 0.156318, 0.046412 ], [ -0.140936, 0.296492, 0.140936 ], [ -0.10146, 0.180336, 0.10146 ], [ 0.10146, -0.180336, -0.10146 ], [ 0.140936, -0.296492, -0.140936 ] ]

[ [ -18.55553977873305, 0.07602495257572581, 0.13680479896937744 ], [ 0.07602495257572581, -18.945360313868573, -0.07602495257572581 ], [ 0.13680479896937744, -0.07602495257572581, -18.55553977873305 ] ]

true

null

0.357258

0.21805

null

CO_8501772344393578166082414

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[ [ 1.793763, 1.793763, -1.793763 ], [ 1.793763, -1.793763, 5.381289 ], [ 14.350104, -14.350104, 14.350104 ] ]

[ [ 0, 0, 0 ], [ 1.793763, -1.793763, 1.793763 ], [ 3.587526, -3.587526, 3.587526 ], [ 5.381289, -5.381289, 5.381289 ], [ 7.175052, -7.175052, 7.175052 ], [ 8.968815, -8.968815, 8.968815 ], [ 10.762578, -10.762578, 10.762578 ], [ 12.556341, -12.556341, 12.556341 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_453" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1002938865653230179506461

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2025-04-16T16:57:08

DS_y5m3hunroa7x_0

1

VASP

null

-36.895568

[ [ 0.248538, -0.248538, 0 ], [ 0, 0, 0.121458 ], [ 0, 0, 0 ], [ 0, 0, -0.121458 ], [ -0.248538, 0.248538, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.026292 ], [ 0, 0, 0.026292 ] ]

[ [ -1.323018784615047, 0.11192845503487978, 0 ], [ 0.11192845503487978, -1.323018784615047, 0 ], [ 0, 0, -0.41493360167255905 ] ]

true

null

0.351486

0.124809

null

CO_2896724439010198287900645

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[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 0 ], [ 1.997375, -1.997375, 7.9895 ] ]

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[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_488" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4930006601232459840971315

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2025-04-16T16:54:17

DS_y5m3hunroa7x_0

1

VASP

null

-3.531375

[ [ 0, 0, 0 ] ]

[ [ -3.0329115210083533, 0, 0 ], [ 0, -3.0329115210083533, 0 ], [ 0, 0, -3.0329115210083533 ] ]

true

null

0

null

CO_8517822705802780353399330

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[ [ 1.964408, 1.964408, -1.964408 ], [ -1.964408, 1.964408, 1.964408 ], [ 1.964408, -1.964408, 1.964408 ] ]

[ [ 0, 0, 0 ] ]

[ true, true, true ]

Pd

A

[ "Pd" ]

[ 1 ]

[ 46 ]

1

3

[ 1, 1, 1 ]

[ "bcc_0" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004043460545636287661480

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2025-04-16T20:51:24

DS_y5m3hunroa7x_0

1

VASP

null

-32.096032

[ [ 0.083823, -0.104772, 0 ], [ -0.102603, -0.076636, 0 ], [ -0.102588, 0.096004, 0 ], [ 0.11657, 0.086904, 0 ], [ 0.097091, 0.10921, 0 ], [ -0.083947, 0.0886, 0 ], [ -0.090999, -0.109653, 0 ], [ 0.082652, -0.089658, 0 ] ]

[ [ -1.2398965171887726, -0.00019645910509229035, 0 ], [ -0.00019645910509229035, -1.3475967249065608, 0 ], [ 0, 0, -1.249122634655765 ] ]

true

null

0.146128

0.135095

null

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[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

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[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_395" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004254208408824362675745

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2025-04-16T15:18:29

DS_y5m3hunroa7x_0

1

VASP

null

-33.228448

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[ [ -15.620009662959427, 0, 0 ], [ 0, -15.757673349912572, -0.03806946699390983 ], [ 0, -0.03806946699390983, -15.757673349912572 ] ]

true

null

0.158272

0.093708

null

CO_1091695492697358189783450

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[ [ 3.45101, 0, 0 ], [ -3.45101, 3.45101, 3.45101 ], [ 8.627525, -8.627525, 8.627525 ] ]

[ [ 0, 0, 0 ], [ 1.725505, -1.725505, 1.725505 ], [ 3.45101, -3.45101, 6.90202 ], [ 3.45101, -3.45101, 3.45101 ], [ 5.176515, -5.176515, 5.176515 ], [ 6.90202, -6.90202, 6.90202 ], [ -1.725505, 1.725505, 1.725505 ], [ 0, 0, 3.45101 ], [ 1.725505, -1.725505, 5.176515 ], [ 5.176515, -5.176515, 8.627525 ] ]

[ true, true, true ]

Ag7Pd3

A7B3

[ "Ag", "Pd" ]

[ 0.7, 0.3 ]

[ 46, 46, 46, 47, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "bcc_298" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1004331989921966574029232

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2025-04-16T15:45:08

DS_y5m3hunroa7x_0

1

VASP

null

-26.323098

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[ [ -5.024511310580957, 0.15221083116599493, 0.3350228571897995 ], [ 0.15221083116599493, -4.374293719412852, 0.15221083116599493 ], [ 0.3350228571897995, 0.15221083116599493, -5.024511310580957 ] ]

true

null

0.211349

0.168597

null

CO_1032837241910067499557429

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9434432228775426683061234558959067001816509726931988367723264788500754537187716701006712273183088757081768124872253465941342235130984437469919090381619938

[ [ 2.043, 0, -2.043 ], [ -2.043, 4.086, -2.043 ], [ 6.1290000000000004, 2.043, 4.086 ] ]

[ [ 0, 0, 0 ], [ 2.043, 4.086, -2.043 ], [ 4.086, 4.086, 0 ], [ 0, 2.043, -2.043 ], [ 2.043, 2.043, 0 ], [ 4.086, 2.043, 2.043 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_720" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004321468875190183605620

10043214688751901836056206824507142137113132059775911461651006296087633125437821259482354740667467765051339381488676462406683883450452588520417494014246918

2025-04-16T21:52:07

DS_y5m3hunroa7x_0

1

VASP

null

-21.243188

[ [ 0, 0, 0 ], [ -0.086351, 0.086351, -0.202628 ], [ -0.112365, 0.112365, 0.176336 ], [ -0.080626, 0.080626, -0.0064 ], [ 0.080626, -0.080626, 0.0064 ], [ 0.112365, -0.112365, -0.176336 ], [ 0.086351, -0.086351, 0.202628 ] ]

[ [ 9.352068563054269, 0.21087932683431776, 0.014212225561732423 ], [ 0.21087932683431776, 9.352068563054269, -0.014212225561732423 ], [ 0.014212225561732423, -0.014212225561732423, 9.1549951050075 ] ]

true

null

0.237373

0.168045

null

CO_4696092514278525137967046

4696092514278525137967046594164057390210655389927088427099954557717353443076203774886415129287973596230653841798346694559086522760540983731405164578426170

5111916977162914134010918730453303841791535839966180633858216247363494872626378524626781627380136267185680461275718092617165321779286693071899764757357535

[ [ 1.985642857145, 1.985642857145, 0 ], [ 1.985642857145, 0, 5.956928571435 ], [ 3.97128571429, -3.97128571429, -3.97128571429 ] ]

[ [ 0, 0, 0 ], [ 1.98564286, 0, 1.98564286 ], [ 3.97128571, 0, 3.97128571 ], [ 3.97128571, 0, 0 ], [ 3.97128571, -1.98564286, 1.98564286 ], [ 3.97128571, -1.98564286, -1.98564286 ], [ 5.95692857, -1.98564286, 0 ] ]

[ true, true, true ]

Ag6Pd

A6B

[ "Ag", "Pd" ]

[ 0.8571428571428571, 0.14285714285714285 ]

[ 46, 47, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_251" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004737322377242656006094

10047373223772426560060944053305190969253115806723993604368990460203356834593843934418604569463289189843641374464867328096408427309448372533289933898922591

2025-04-16T17:45:08

DS_y5m3hunroa7x_0

1

VASP

null

-38.46751

[ [ 0.077862, -0.077862, -0.02502 ], [ 0, 0, 0 ], [ -0.077862, 0.077862, 0.02502 ], [ 0, 0, 0 ], [ 0.072837, -0.072837, 0.210773 ], [ 0, 0, 0 ], [ -0.072837, 0.072837, -0.210773 ], [ 0, 0, 0 ] ]

[ [ -12.578053287317582, -0.21968295395540766, 0.1696266708972425 ], [ -0.21968295395540766, -12.578053287317582, -0.1696266708972425 ], [ 0.1696266708972425, -0.1696266708972425, -12.356331316344399 ] ]

true

null

0.234597

0.086879

null

CO_6552246884645587850005433

6552246884645587850005433435227185646282190109144561002318499055313416361148378407808229138190557340135131470003623800684672028099970989312695076490985076

6745311184799007441950648735439563273942232373219985613669885681336747181545650772206069703687474208430579044510324327615204248098544097807615886354939250

[ [ 2.0658125, 2.0658125, 0 ], [ -2.0658125, 2.0658125, 4.131625 ], [ 6.1974374999999995, -6.1974374999999995, 4.131625 ] ]

[ [ 0, 0, 0 ], [ 2.0658125, 0, 2.0658125 ], [ 2.0658125, -2.0658125, 4.131625 ], [ 4.131625, -2.0658125, 6.1974375 ], [ 0, 2.0658125, 2.0658125 ], [ 0, 0, 4.131625 ], [ 4.131625, -2.0658125, 2.0658125 ], [ 4.131625, -4.131625, 4.131625 ] ]

[ true, true, true ]

AgPd7

A7B

[ "Ag", "Pd" ]

[ 0.125, 0.875 ]

[ 46, 46, 46, 46, 46, 46, 46, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_577" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1004859758338351864352944

1004859758338351864352944750293439892414318962580574692028058183003628929327395213563470466998445754740104069412885216653905564119315803349700513574829090

2025-04-16T17:58:31

DS_y5m3hunroa7x_0

1

VASP

null

-32.116639

[ [ 0.023735, 0.028703, 0.215554 ], [ 0.023735, 0.215554, 0.028703 ], [ -0.023735, -0.028703, -0.215554 ], [ -0.023735, -0.215554, -0.028703 ], [ -0.003738, -0.012734, -0.172822 ], [ -0.003738, -0.172822, -0.012734 ], [ 0.003738, 0.172822, 0.012734 ], [ 0.003738, 0.012734, 0.172822 ] ]

[ [ -1.1407277740684942, -0.17398899132968818, -0.17398899132968818 ], [ -0.17398899132968818, -1.4090801353867308, -0.040164696282855454 ], [ -0.17398899132968818, -0.040164696282855454, -1.4090801353867308 ] ]

true

null

0.218748

0.196039

null

CO_4649988419377968496505205

4649988419377968496505205016784118158135413240080221170593447821989215969458536153033640801977740922388286507727446272224293385757754182830127458053081538

5506848689999586229399989578039764051192943647476873535538080650938201659690543692658935989314538343185154316397526912242138001750649748188715061064366436

[ [ 4.0495, 2.02475, 2.02475 ], [ -4.0495, 4.0495, 0 ], [ -4.0495, 0, 4.0495 ] ]

[ [ 0, 0, 0 ], [ -2.02475, 4.0495, 2.02475 ], [ -2.02475, 0, 2.02475 ], [ 0, 2.02475, 2.02475 ], [ -4.0495, 2.02475, 2.02475 ], [ -2.02475, 2.02475, 4.0495 ], [ -4.0495, 4.0495, 4.0495 ], [ -2.02475, 2.02475, 0 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_666" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4959302568369826639937721

4959302568369826639937721059491884530641072658838696032080753117893403843379424547852002796809645326551973118191497936108581639836715004002478664350492686

2025-04-16T18:45:06

DS_y5m3hunroa7x_0

1

VASP

null

-36.849035

[ [ 0.19817, -0.19817, 0.19817 ], [ 0.009429, -0.009429, 0.009429 ], [ -0.009429, 0.009429, -0.009429 ], [ -0.19817, 0.19817, -0.19817 ], [ 0.153807, -0.153807, 0.153807 ], [ -0.153807, 0.153807, -0.153807 ], [ -0.001494, 0.001494, -0.001494 ], [ 0.001494, -0.001494, 0.001494 ] ]

[ [ -1.1256308286551617, -0.4328591521589708, 0.4328591521589708 ], [ -0.4328591521589708, -1.1256308286551617, -0.4328591521589708 ], [ 0.4328591521589708, -0.4328591521589708, -1.1256308286551617 ] ]

true

null

0.343241

0.15714

null

CO_9571877093625100292523592

9571877093625100292523592143364933924441521880535946730214511638383151682371952260849896903419852011678372228212182616326701665914784385443683823291944220

7254179228655456775653831155706629885709558942306700915526043283370439281705645715301757183168308703789782267800410925597618976499106316094182354373359987

[ [ 1.997375, 1.997375, 0 ], [ 0, 1.997375, 1.997375 ], [ 9.986875, -11.98425, 9.986875 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 3.99475, 0, 3.99475 ], [ 3.99475, -3.99475, 3.99475 ], [ 7.9895, -3.99475, 7.9895 ], [ 7.9895, -7.9895, 7.9895 ], [ 5.992125, -3.99475, 5.992125 ], [ 9.986875, -7.9895, 9.986875 ] ]

[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_299" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4965773299089266065049328

4965773299089266065049328927647610520507489834373498050085913812258200194041426120200978521525602658410701299842555622063350168463890306400864564854750375

2025-04-16T18:14:48

DS_y5m3hunroa7x_0

1

VASP

null

-39.658044

[ [ 0.170054, -0.077334, 0 ], [ 0.030849, -0.082215, 0 ], [ -0.030849, 0.082215, 0 ], [ -0.170054, 0.077334, 0 ], [ 0.030681, 0.153886, 0 ], [ -0.030681, -0.153886, 0 ], [ 0.003969, 0.137494, 0 ], [ 0, 0, 0 ], [ -0.003969, -0.137494, 0 ] ]

[ [ -1.8046317899684392, -0.2575499035201968, 0 ], [ -0.2575499035201968, -0.8871731078243267, 0 ], [ 0, 0, -0.7903944977676765 ] ]

true

null

0.186813

0.126465

null

CO_1027194137753216016100643

10271941377532160161006434373553149043688644202337348857338671433202642218872608546616176196905693201618536056918073365261279926329656638749433294311945398

7182674942908449177499124060359748734730108990855589469133916283837195301315773655708457185784247805126897043529604160985620072335933244945748969052545516

[ [ 0, 0, 4.013 ], [ 0, -6.0195, 2.0065 ], [ 6.0195, 2.0065, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00649998, 0, 2.00649998 ], [ 4.01300002, 2e-8, 4.013 ], [ 0, -2.00649998, 2.00649998 ], [ 4.01300002, -2.00650002, 2.0065 ], [ 2.00649998, -4.01300002, 2.0065 ], [ 2.00649998, -2.00649998, 4.013 ], [ 0, -4.01300002, 4.01300002 ], [ 4.01300002, -4.013, 4.01300002 ] ]

[ true, true, true ]

Ag3Pd6

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_712" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4932904521032205415785416

4932904521032205415785416015640097409391825214484424487357525280551757914951479949939000230662092314625075054955562340553280864456741598954694725635081794

2025-04-16T16:08:30

DS_y5m3hunroa7x_0

1

VASP

null

-32.067618

[ [ 0.066108, -0.286423, 0 ], [ 0.076506, -0.079359, 0 ], [ -0.091822, 0.150652, 0 ], [ -0.051445, 0.241893, 0 ], [ -0.05292, 0.26401, 0 ], [ -0.094065, 0.090659, 0 ], [ 0.078773, -0.093963, 0 ], [ 0.068867, -0.287468, 0 ] ]

[ [ -1.37385012708959, -0.024631992859989064, 0 ], [ -0.024631992859989064, -1.464639101883379, 0 ], [ 0, 0, -1.232563701814737 ] ]

true

null

0.295602

0.205755

null

CO_3696554830184059577131361

3696554830184059577131361544954572587841667764474730565265144113865041919835689386336429441847936227592398574916234397775563389497215903727075076227553197

7459879887091807652406496907241315617455455850558212716741454602095609088601452558879584786744569658228403487108436012716499412403190697763072908148811176

[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, -2.02475 ], [ 4.0495, 0, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 6.07425, -2.02475, 0 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_351" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4941520935254414846439381

4941520935254414846439381691262001565371289210019524673987538955938937292903646953795612589171084527922222137252106619612722121543478762503835580732854551

2025-04-16T16:59:46

DS_y5m3hunroa7x_0

1

VASP

null

-35.443116

[ [ 0, 0.007872, -0.007872 ], [ 0, -0.123585, 0.123585 ], [ 0, 0.100567, -0.100567 ], [ 0, -0.100567, 0.100567 ], [ 0, 0.123585, -0.123585 ], [ 0, -0.007872, 0.007872 ], [ 0, 0.026524, -0.026524 ], [ 0, -0.001821, 0.001821 ], [ 0, -0.026524, 0.026524 ], [ 0, 0.001821, -0.001821 ] ]

[ [ -25.600950148798365, 0, 0 ], [ 0, -25.655810976606563, -0.004472118064520497 ], [ 0, -0.004472118064520497, -25.655810976606563 ] ]

true

null

0.174776

0.073643

null

CO_6277226548756694375166438

6277226548756694375166438117270242268693951296944169365406724813592594594841380858553865825462537098824086788137449394487501364385563318700900292788421086

8639280306832391201857202844078735001164055243410721453956843074997811960522647732373630057651244475292747662382139807044433423778108010327286239837928569

[ [ 3.655784, 0, 0 ], [ -3.655784, 3.655784, 3.655784 ], [ 9.13946, -9.13946, 9.13946 ] ]

[ [ 0, 0, 0 ], [ 3.655784, -3.655784, 3.655784 ], [ 5.483676, -5.483676, 5.483676 ], [ -1.827892, 1.827892, 1.827892 ], [ 0, 0, 3.655784 ], [ 3.655784, -3.655784, 7.311568 ], [ 1.827892, -1.827892, 1.827892 ], [ 7.311568, -7.311568, 7.311568 ], [ 1.827892, -1.827892, 5.483676 ], [ 5.483676, -5.483676, 9.13946 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "bcc_80" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4942393327616047544422634

4942393327616047544422634064858965658997519181707927976495429732576294708957857985561936115516896360834759215332507069120568455960536159142031801503019297

2025-04-16T21:30:02

DS_y5m3hunroa7x_0

1

VASP

null

-26.814399

[ [ 0.054866, -0.059384, 0 ], [ -0.054866, 0.059384, 0 ], [ -0.070829, 0.281786, 0 ], [ -0.09512, 0.312901, 0 ], [ -0.097588, 0.102379, 0 ], [ 0.097588, -0.102379, 0 ], [ 0.09512, -0.312901, 0 ], [ 0.070829, -0.281786, 0 ] ]

[ [ 6.780668523031134, -0.03424523393555119, 0 ], [ -0.03424523393555119, 6.641800017114298, 0 ], [ 0, 0, 6.931678911631168 ] ]

true

null

0.32704

0.20997

null

CO_7150685913921559779235174

7150685913921559779235174078864955614763953049945954024012859451649290551590126494057007879732958874030874811611434594534329176082446409187495398594471109

33793180451868179473190475688043188888126380279829633554245280863138779697907378811777097837392911587049032930691870874962667298589154361071955281926895

[ [ 0, 0, -3.99475 ], [ 3.99475, 1.997375, 1.997375 ], [ 3.99475, -5.992125, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, -1.997375 ], [ 3.99475, 0, 0 ], [ 1.997375, -1.997375, 0 ], [ 3.99475, -1.997375, 1.997375 ], [ 5.992125, -1.997375, 0 ], [ 3.99475, -3.99475, 0 ], [ 5.992125, -3.99475, 1.997375 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_430" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1005967505784207875314621

10059675057842078753146211192867547098679981573183591968501532816595238982658165401693660929586702970331065032950720807631152377842739727745333986233278597

2025-04-16T15:43:44

DS_y5m3hunroa7x_0

1

VASP

null

-31.621205

[ [ 0.237541, -0.237541, 0 ], [ 0.098018, -0.098018, 0 ], [ -0.098018, 0.098018, 0 ], [ -0.237541, 0.237541, 0 ], [ 0, 0, 0 ], [ -0.065695, 0.065695, 0 ], [ 0.065695, -0.065695, 0 ] ]

[ [ -1.0349410846778877, -0.013934419302896142, 0 ], [ -0.013934419302896142, -1.0349410846778877, 0 ], [ 0, 0, -0.6488634664492761 ] ]

true

null

0.335934

0.162131

null

CO_8659340029363037155426635

8659340029363037155426635086174819121407706480322907402737814098428722878999455822863534081648563427769839958752778754236398626220448722820686541441906822

8460401392816812771982321157076683822778932468227637204236426126106670057379967999212147248156558202932864368367399655540522870480021131616693301187193300

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 0, 4.00257142857 ], [ 8.00514285714, -6.003857142854999, 2.001285714285 ] ]

[ [ 0, 0, 0 ], [ 2.00128569, 2e-8, 2.00128571 ], [ 4.00257147, -2e-8, 4.00257145 ], [ 4.00257145, -2.00128571, 2.00128573 ], [ 6.0038571, -4.00257141, 2.00128569 ], [ 6.00385712, -2.00128571, 4.00257141 ], [ 8.00514288, -4.00257145, 4.00257143 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_114" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1006221777893026682838893

10062217778930266828388932146438094038022440656260006015589079362789846157982033446415147419033200901158963380729870778601528628290959140302831991105393795

2025-04-16T18:28:20

DS_y5m3hunroa7x_0

1

VASP

null

-26.426863

[ [ 0.24695, -0.24695, 0 ], [ 0, 0, 0 ], [ -0.24695, 0.24695, 0 ], [ 0, 0, 0 ], [ -0.075183, 0.075183, 0 ], [ 0.075183, -0.075183, 0 ] ]

[ [ -1.0559685204893314, 0.1731841133608111, 0 ], [ 0.1731841133608111, -1.0559685204893314, 0 ], [ 0, 0, -0.2708796705332666 ] ]

true

null

0.34924

0.151855

null

CO_9987185040771662961923170

9987185040771662961923170205539612624130324247264539738787511946270463121015244291871378502642276228932666064604600508826927706845177753853214843193845009

478270362261361887807907570106196572869777750354848008714648157644412330522651645644107089376170985063391488491720145110005365557278311534734426818501873

[ [ 2.0065, 2.0065, 0 ], [ 0, 0, 4.013 ], [ 6.0195, -6.0195, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00650002, -2e-8, 2.0065 ], [ 2.00649998, -2.00649998, 0 ], [ 4.01300002, -4.01300002, 0 ], [ 4.013, -2.0065, 2.0065 ], [ 6.01949998, -4.01299998, 2.0065 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_725" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4961589265143293414655556

4961589265143293414655556861288391913865139548003760615625287590149251119837823444596682731670624248582950445704087116618823977615430241495928402038509206

2025-04-16T16:30:42

DS_y5m3hunroa7x_0

1

VASP

null

-23.739385

[ [ 0, 0, 0 ], [ 0, 0, -0.426627 ], [ 0, 0, -0.062238 ], [ 0, 0, -0.008317 ], [ 0, 0, 0 ], [ 0, 0, 0.008317 ], [ 0, 0, 0.062238 ], [ 0, 0, 0.426627 ] ]

[ [ 11.475029541977165, 0, 0 ], [ 0, 11.475029541977165, 0 ], [ 0, 0, 10.959506307811319 ] ]

true

null

0.426627

0.124296

null

CO_1066145806328645247942320

10661458063286452479423200244637390064857898371435153242879598735572216066945066134453484166293941665135995543896259378212883949605989538053526692629107096

4027931110393242666631387923808356451056829634483417971463934181449183215315235127723229995504497466238887556371912282311129070648591754754245434160626782

[ [ 1.9836875, 1.9836875, 0 ], [ 0, 0, 15.8695 ], [ 1.9836875, -1.9836875, 0 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 0, 0, 3.967375 ], [ 1.9836875, 0, 5.9510625 ], [ 0, 0, 7.93475 ], [ 1.9836875, 0, 9.9184375 ], [ 0, 0, 11.902125 ], [ 1.9836875, 0, 13.8858125 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_474" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1008784002862744467732030

100878400286274446773203088224505742313442699235873704281765928033138094013209610911904367519360336349668392772697814032995754321633940984679356632463160

2025-04-16T20:33:21

DS_y5m3hunroa7x_0

1

VASP

null

-13.139782

[ [ 0.071909, -0.071909, 0 ], [ -0.071909, 0.071909, 0 ], [ 0, 0, 0 ] ]

[ [ -2.44518293785153, -0.1601153202121543, 0 ], [ -0.1601153202121543, -2.44518293785153, 0 ], [ 0, 0, -2.1091442773386655 ] ]

true

null

0.101695

0.067796

null

CO_1170087769386187993330142

11700877693861879933301423228617502031590780053611085484933315507628756694831165694904286422127142537637880395558970151940969901394746287460603033070017153

[ [ 2.043, 2.043, 0 ], [ 0, 0, 4.086 ], [ 4.086, -2.043, 2.043 ] ]

[ [ 0, 0, 0 ], [ 2.043, 0, 2.043 ], [ 4.086, 0, 4.086 ] ]

[ true, true, true ]

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 47 ]

3

2

3

[ 1, 1, 1 ]

[ "fcc_660" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1006803939024253784971978

10068039390242537849719784188276885870437822931354771290413420013537921167890392640355999136264189830465600341093760669670420693894230992444634504623735264

2025-04-16T16:57:08

DS_y5m3hunroa7x_0

1

VASP

null

-31.375498

[ [ 0.13103, -0.297144, 0 ], [ 0.127148, -0.305343, 0 ], [ 0, 0, 0 ], [ -0.127148, 0.305343, 0 ], [ -0.13103, 0.297144, 0 ], [ -0.080873, 0.072467, 0 ], [ 0.080873, -0.072467, 0 ] ]

[ [ -7.197183518755526, 0.11211825804928911, 0 ], [ 0.11211825804928911, -6.354971737135545, 0 ], [ 0, 0, -6.859295541976241 ] ]

true

null

0.330758

0.218314

null

CO_6325257250454024915471630

6325257250454024915471630852056795522844053403559730618993822109807118692565776430051121508859661155899877104055186666527909413303386548148608344604793547

9976624016650796271867414605463686434523370245389677935554303027955066315265377041487985238650080391907992629125797517339879671585878488692998876243456307

[ [ 0, 0, -4.09642857143 ], [ 4.09642857143, 2.048214285715, 2.048214285715 ], [ 2.048214285715, -6.144642857145, 0 ] ]

[ [ 0, 0, 0 ], [ 2.04821429, 0, -2.04821429 ], [ 4.09642857, 0, 0 ], [ 2.04821429, -2.04821429, 0 ], [ 4.09642857, -2.04821429, -2.04821429 ], [ 2.04821429, -4.09642857, -2.04821429 ], [ 4.09642857, -4.09642857, 0 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_110" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1008185663630795538722728

10081856636307955387227289390262978822383219471485878885123584983288773931492080159636603324686405240304674651827330711162976895575959227175501323248693159

2025-04-16T16:07:26

DS_y5m3hunroa7x_0

1

VASP

null

-34.492282

[ [ -0.006898, 0.006898, 0.22322 ], [ -0.066045, 0.066045, 0.060181 ], [ 0.002576, -0.002576, -0.27332 ], [ -0.004684, 0.004684, -0.194574 ], [ 0.078735, -0.078735, 0.194947 ], [ 0.065002, -0.065002, -0.023645 ], [ -0.074304, 0.074304, -0.148993 ], [ 0.005617, -0.005617, 0.162185 ] ]

[ [ -1.3777787593634072, -0.2852688856944834, 0.03344819129497319 ], [ -0.2852688856944834, -1.3777787593634072, -0.03344819129497319 ], [ 0.03344819129497319, -0.03344819129497319, -0.8170796946562277 ] ]

true

null

0.273344

0.183338

null

CO_1115839912658053545441623

11158399126580535454416230175388808766257353907077440981512900703756965790317875278599648871272701376541112410702498275691971253996408866561730012756090730

6560081102804310389823196580434587655985689005455402225716756323388391233337200637752999457810965122024298877253973643392105843660402862933588949178789064

[ [ 2.0110625, 2.0110625, 0 ], [ -2.0110625, 2.0110625, 4.022125 ], [ 6.0331875, -6.0331875, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 0, 2.0110625, 2.0110625 ], [ 4.022125, -4.022125, 4.022125 ], [ 4.022125, -2.0110625, 6.0331875 ], [ 0, 0, 4.022125 ], [ 4.022125, -2.0110625, 2.0110625 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_584" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4998857917754004323139869

4998857917754004323139869675266244736597725106640603286097425026941781831175149701689621442306671266072887724073728903990623903745123621349536086301648967

2025-04-16T20:26:29

DS_y5m3hunroa7x_0

1

VASP

null

-21.142833

[ [ 0, 0, 0 ], [ 0, 0, -0.42871 ], [ 0, 0, -0.05592 ], [ 0, 0, -0.002496 ], [ 0, 0, 0.002496 ], [ 0, 0, 0.05592 ], [ 0, 0, 0.42871 ] ]

[ [ 9.492290382444853, 0, 0 ], [ 0, 9.492290382444853, 0 ], [ 0, 0, 9.044273145577106 ] ]

true

null

0.42871

0.139179

null

CO_9786159770934867085190288

9786159770934867085190288902217572887323232321822617335708904388394287417429895494502013027017158681837204623415116556410466313709602671795177918703204042

2741163995454835318775974879956735599751805290916421375094194935339755318169367354770184040287442026875544087931818315167751925912813810340252021645818013

[ [ 1.985642857145, 1.985642857145, 0 ], [ 1.985642857145, 0, 13.899500000015 ], [ 1.985642857145, -1.985642857145, 0 ] ]

[ [ 0, 0, 0 ], [ 1.98564286, 0, 1.98564286 ], [ 3.97128571, 0, 3.97128571 ], [ 1.98564286, 0, 5.95692857 ], [ 3.97128571, 0, 7.94257143 ], [ 1.98564286, 0, 9.92821429 ], [ 3.97128571, 0, 11.91385714 ] ]

[ true, true, true ]

Ag6Pd

A6B

[ "Ag", "Pd" ]

[ 0.8571428571428571, 0.14285714285714285 ]

[ 46, 47, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_253" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1009459247487069412104015

10094592474870694121040155676141586326159571986881788604077998608257770256354123056246153309103813439474573604065861671528920169149733347902364038120045438

2025-04-16T18:33:20

DS_y5m3hunroa7x_0

1

VASP

null

-32.089689

[ [ 0.09442, -0.09442, 0.189921 ], [ -0.067058, 0.067058, -0.158463 ], [ 0.052158, -0.052158, -0.038125 ], [ -0.057929, 0.057929, 0.030312 ], [ -0.08321, 0.08321, 0.00717 ], [ 0.06986, -0.06986, -0.021275 ], [ -0.115305, 0.115305, -0.185554 ], [ 0.107064, -0.107064, 0.176015 ] ]

[ [ -1.4704972305571637, -0.24720523798486327, -0.000561193308639158 ], [ -0.24720523798486327, -1.4704972305571637, 0.000561193308639158 ], [ -0.000561193308639158, 0.000561193308639158, -1.532109955891318 ] ]

true

null

0.247024

0.160673

null

CO_7601038138921339453072515

7601038138921339453072515946130749600732212487704191597604852886846753994106454660857182733540956697276827590395013789402449288839010372798942729794946845

12533858237673917887567612551579173509595644386598991201661487738745226415511283807312474610572111862877062003959679517271041203032991195594815017248171843

[ [ 2.02475, 2.02475, 0 ], [ -2.02475, 2.02475, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, -2.02475, 6.07425 ], [ 2.02475, 2.02475, 4.0495 ], [ 4.0495, 0, 4.0495 ], [ 0, 2.02475, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, 0, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_391" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1009641384881160867985264

10096413848811608679852649270419150173714159751848575886766908079568947574768329169294101292036499008375698468983019976657037913857725267507870773625774540

2025-04-16T16:32:15

DS_y5m3hunroa7x_0

1

VASP

null

-34.442968

[ [ 0, -0.259531, 0.259531 ], [ 0, 0.218207, 0.004145 ], [ 0, 0.272657, -0.272657 ], [ 0, -0.203284, 0.203284 ], [ 0, -0.004145, -0.218207 ], [ 0, -0.172167, 0.002883 ], [ 0, 0.151146, -0.151146 ], [ 0, -0.002883, 0.172167 ] ]

[ [ -1.0591534659003305, 0, 0 ], [ 0, -1.1427276462527753, 0.0703013077455687 ], [ 0, 0.0703013077455687, -1.1427276462527753 ] ]

true

null

0.385595

0.254343

null

CO_1173533540978364804061105

11735335409783648040611056974041679892547592094084721750691726576473552560732019744965226555796798061333811316898349191471217363844538269896177386984701787

1274403937113749461916779308524305170906706981651426062024370999517235528583746622179795497418935382325296359393343933189779657943964411538287554367478490

[ [ 4.022125, 0, 0 ], [ 0, 4.022125, 4.022125 ], [ 0, -4.022125, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 0, 0, 4.022125 ], [ 0, 2.0110625, 2.0110625 ], [ 2.0110625, 2.0110625, 4.022125 ], [ 2.0110625, 0, 6.0331875 ], [ 0, -2.0110625, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_677" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4435523384068551233009031

4435523384068551233009031488500674970146814816188555516327223504757791166460592867266393836334948081232739100344424750864951407825520971954392682274334082

2025-04-16T16:10:20

DS_y5m3hunroa7x_0

1

VASP

null

-13.557839

[ [ 0, 0, 0 ], [ -0.000418, -0.000517, -0.000063 ], [ 0, 0, 0 ], [ 0.000418, 0.000517, 0.000063 ] ]

[ [ 0.0008323715382607546, 0.000231025569802985, -0.0006268267298330988 ], [ 0.000231025569802985, -0.00019153038967122465, 0.0008493587125109742 ], [ -0.0006268267298330988, 0.0008493587125109742, -0.0015955203414518648 ] ]

true

null

0.000668

0.000334

null

CO_5195252078041993662137023

5195252078041993662137023330040030163066207098329447809213384928994261278251114399174201323125211589832823344011424946865698541422941311450439261540347245

6675623153623871092524055595453123267332767704963306814702731619252545853603715872955079787362070515320001232084421846589638876145643119065858174846839098

[ [ 2.0541757753437837, 2.0505734110896734, 0.0024594663769738 ], [ -4.0924660428116075, 2.0371578119258382, 2.024815347309553 ], [ 2.048926363263206, -2.040443804274755, 4.058080283308016 ] ]

[ [ 0.0066304, 2.04639801, 2.02877234 ], [ -2.03296632, 2.03403458, 4.03127338 ], [ 0.0040057, 0.00088941, 4.05658275 ], [ -0.00794865, 0.00818803, 0.02381184 ] ]

[ true, true, true ]

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 47, 47, 47, 46 ]

4

2

3

[ 1, 1, 1 ]

[ "relaxed_14" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1011800464414078879651350

10118004644140788796513507469463864748627606701846517103526975970461068360275600035242090963684583701389209012634331389115824299692452630599999700958834755

2025-04-16T21:29:37

DS_y5m3hunroa7x_0

1

VASP

null

-23.86307

[ [ 0, 0, 0 ], [ -0.090649, 0.093311, 0 ], [ -0.003978, 0.177049, 0 ], [ -0.089119, 0.105623, 0 ], [ 0, 0, 0 ], [ 0.089119, -0.105623, 0 ], [ 0.003978, -0.177049, 0 ], [ 0.090649, -0.093311, 0 ] ]

[ [ 11.196175180970725, 0.01718771959899459, 0 ], [ 0.01718771959899459, 11.341154909285796, 0 ], [ 0, 0, 11.439063094765125 ] ]

true

null

0.177094

0.111346

null

CO_3841537917880024461565808

3841537917880024461565808790595171449119889412136508767144039582631685816354767679361378674406338156652724023565038060350932251451618607163952762926320622

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[ [ 0, 0, -3.967375 ], [ 3.967375, 1.9836875, 1.9836875 ], [ 3.967375, -5.9510625, 1.9836875 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, -1.9836875 ], [ 3.967375, 0, 0 ], [ 1.9836875, -1.9836875, 0 ], [ 3.967375, -1.9836875, 1.9836875 ], [ 5.9510625, -1.9836875, 0 ], [ 3.967375, -3.967375, 0 ], [ 5.9510625, -3.967375, 1.9836875 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_475" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1010450074777756613541206

10104500747777566135412063872643253616082716719792129526741494843101597944871705815026021473344962675988823450082323548315655488894377346333361047978419097

2025-04-16T17:20:02

DS_y5m3hunroa7x_0

1

VASP

null

-29.225641

[ [ 0.260555, -0.260555, 0.076547 ], [ 0.104402, -0.104402, -0.14946 ], [ -0.104402, 0.104402, 0.14946 ], [ -0.260555, 0.260555, -0.076547 ], [ -0.17059, 0.17059, -0.014833 ], [ 0, 0, 0 ], [ 0.17059, -0.17059, 0.014833 ] ]

[ [ -3.212850859811113, 0.059373069343246085, -0.1031691095564342 ], [ 0.059373069343246085, -3.212850859811113, 0.1031691095564342 ], [ -0.1031691095564342, 0.1031691095564342, -3.1683900314123377 ] ]

true

null

0.376347

0.236612

null

CO_1011732846657670094171977

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[ [ 2.03257142857, 2.03257142857, 0 ], [ 2.03257142857, 0, 6.0977142857099995 ], [ 4.06514285714, -4.06514285714, -4.06514285714 ] ]

[ [ 0, 0, 0 ], [ 2.03257143, 0, 2.03257143 ], [ 4.06514286, 0, 4.06514286 ], [ 4.06514286, 0, 0 ], [ 4.06514286, -2.03257143, 2.03257143 ], [ 4.06514286, -2.03257143, -2.03257143 ], [ 6.09771429, -2.03257143, 0 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_127" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1010827777605814417566610

10108277776058144175666108687321903479443875088702367698876907362428363276073743265592876863621861500835923669907855673354940561631392425098680759303103930

2025-04-16T17:19:41

DS_y5m3hunroa7x_0

1

VASP

null

-37.628084

[ [ 0.120509, 0.11567, 0.120509 ], [ -0.029844, 0.047905, -0.029844 ], [ 0.005341, 0.010049, 0.005341 ], [ -0.076615, -0.154453, -0.076615 ], [ -0.121366, -0.207818, -0.121366 ], [ 0.055386, 0.237569, 0.055386 ], [ 0.158709, 0.154376, 0.158709 ], [ -0.113987, -0.02912, -0.113987 ], [ -0.008758, -0.00596, -0.008758 ], [ 0.010625, -0.168218, 0.010625 ] ]

[ [ -1.9321850615341387, -0.03569727054990541, -0.07277512761497176 ], [ -0.03569727054990541, -2.185216767628604, -0.03569727054990541 ], [ -0.07277512761497176, -0.03569727054990541, -1.9321850615341387 ] ]

true

null

0.272413

0.160959

null

CO_8646184657264175569459077

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[ [ -2.0357, 0, 2.0357 ], [ 2.0357, -4.0714, 2.0357 ], [ 6.107099999999999, 6.107099999999999, 8.1428 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.0714 ], [ 4.0714, 0, 8.1428 ], [ 2.0357, -2.0357, 4.0714 ], [ 2.0357, 0, 6.1071 ], [ 4.0714, 4.0714, 8.1428 ], [ 0, -2.0357, 2.0357 ], [ 2.0357, 2.0357, 4.0714 ], [ 4.0714, 2.0357, 6.1071 ], [ 6.1071, 2.0357, 8.1428 ] ]

[ true, true, true ]

Ag6Pd4

Ag3Pd2

A3B2

[ "Ag", "Pd" ]

[ 0.6, 0.4 ]

[ 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_204" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4447250079401005922423796

4447250079401005922423796569036009553450494945857376353130640029267968245563074213804132817881156473053941591181498849910142848636700193824211510071543692

2025-04-16T17:41:23

DS_y5m3hunroa7x_0

1

VASP

null

-28.827137

[ [ -0.000261, 0.000014, -0.00008 ], [ 0.000134, -0.00002, -0.000276 ], [ -0.000004, -0.000109, -0.000027 ], [ -0.000083, 0.000139, 0.000313 ], [ 0.000237, -0.000049, -0.000007 ], [ -0.000023, 0.000026, 0.000078 ] ]

[ [ 0.0010914965895475427, 0.00013519341135950796, -0.0004921976578066935 ], [ 0.00013519341135950796, 0.0008538839271581045, -0.0007362481016894416 ], [ -0.0004921976578066935, -0.0007362481016894416, -0.00008369115941302874 ] ]

true

null

0.000352

0.000229

null

CO_1139938016111669867545767

11399380161116698675457671788878264385140845880599415613750253841082323958261329522410731119269138741566040265252882565411515818391341593264566211845682411

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[ [ 1.9767610861953444, 3.992019068715589, 1.983280685965583 ], [ -3.9528937619213136, 1.9939822211126013, 1.98666362551669 ], [ -1.9803987475600897, -1.9931987945062597, 3.964605009327957 ] ]

[ [ 1.9622454, 3.99125574, 1.99681234 ], [ -0.00493818, 1.99549417, 1.98825161 ], [ -1.97773532, 0.00028753, 1.9837293 ], [ -1.97388523, 1.99709027, 3.96256592 ], [ -3.94096423, 0.00120678, 3.95400072 ], [ -3.956051, 1.99667175, 5.95101341 ] ]

[ true, true, true ]

AgPd5

A5B

[ "Ag", "Pd" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 47, 46, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_5" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4458963259316048683807838

4458963259316048683807838957869418173323605870628125256772408409965872638330567762779544814934888751020572577502934256622423367542896354567043067882163321

2025-04-16T15:44:22

DS_y5m3hunroa7x_0

1

VASP

null

-37.370528

[ [ -0.025837, -0.117539, 0.127186 ], [ -0.076372, -0.175259, -0.059673 ], [ 0.076372, 0.175259, 0.059673 ], [ 0.025837, 0.117539, -0.127186 ], [ 0, 0, 0 ], [ -0.050297, -0.061978, -0.149738 ], [ 0.159313, 0.073305, 0.071194 ], [ -0.159313, -0.073305, -0.071194 ], [ 0.050297, 0.061978, 0.149738 ] ]

[ [ -1.4977332270134123, 0.18998895840239738, 0.2437031480515089 ], [ 0.18998895840239738, -1.5726425307419911, 0.20940964939681297 ], [ 0.2437031480515089, 0.20940964939681297, -1.547178635292808 ] ]

true

null

0.200273

0.163183

null

CO_5941511305898673741078137

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[ [ 2.018666666665, 2.018666666665, -4.03733333333 ], [ 4.03733333333, 6.0559999999950005, 2.018666666665 ], [ 2.018666666665, -4.03733333333, 2.018666666665 ] ]

[ [ 0, 0, 0 ], [ 4.03733331, 2.01866667, -2.01866669 ], [ 6.05600002, 2.01866669, 0 ], [ 2.01866667, 2e-8, -2.01866669 ], [ 2.01866667, -2.01866669, 2e-8 ], [ 4.03733333, -2e-8, -2e-8 ], [ 4.03733333, 4.03733335, 2e-8 ], [ 2.01866665, 2.01866665, 0 ], [ 4.03733335, 2.01866667, 2.01866669 ] ]

[ true, true, true ]

Ag4Pd5

A5B4

[ "Ag", "Pd" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_21" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012815178281077143724066

10128151782810771437240669303979306945471842910169415936276588406321464139230982463783944321036284733213998691217782794014675763010176389519517258336719062

2025-04-16T16:29:01

DS_y5m3hunroa7x_0

1

VASP

null

-37.628344

[ [ 0.252901, 0, 0.24034 ], [ -0.252901, 0, -0.24034 ], [ 0.201037, 0, -0.183178 ], [ -0.201037, 0, 0.183178 ], [ 0.190629, 0, 0.016578 ], [ -0.10836, 0, -0.30223 ], [ 0.171308, 0, 0.172683 ], [ -0.171308, 0, -0.172683 ], [ 0.10836, 0, 0.30223 ], [ -0.190629, 0, -0.016578 ] ]

[ [ -2.224546107507869, 0, -0.10560486415970305 ], [ 0, -1.5774332995594742, 0 ], [ -0.10560486415970305, 0, -2.0522434344051947 ] ]

true

null

0.348887

0.275304

null

CO_1155714703458523491532289

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[ [ 0, 4.0714, 0 ], [ -4.0714, 0, 4.0714 ], [ 6.107099999999999, -2.0357, 4.0714 ] ]

[ [ 0, 0, 0 ], [ 2.0357, 0, 2.0357 ], [ 0, 2.0357, 2.0357 ], [ -2.0357, 2.0357, 4.0714 ], [ 4.0714, 0, 4.0714 ], [ 2.0357, 2.0357, 4.0714 ], [ -2.0357, 0, 2.0357 ], [ 0, 0, 4.0714 ], [ 2.0357, 0, 6.1071 ], [ 0, 2.0357, 6.1071 ] ]

[ true, true, true ]

Ag6Pd4

Ag3Pd2

A3B2

[ "Ag", "Pd" ]

[ 0.6, 0.4 ]

[ 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_214" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012843923419849278461414

10128439234198492784614148626315027430881481083324118870833479642684443331499884695587019145624491292779784332861227275515178161862163252211069685757198611

2025-04-16T18:47:56

DS_y5m3hunroa7x_0

1

VASP

null

-29.610682

[ [ 0.045369, -0.045369, -0.178304 ], [ -0.045369, 0.045369, 0.178304 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.070353, 0.070353, -0.384103 ], [ -0.003852, 0.003852, 0.389038 ], [ 0.003852, -0.003852, -0.389038 ], [ 0.070353, -0.070353, 0.384103 ] ]

[ [ -1.340949525307124, 0.10093047502057763, 0.044042573652565635 ], [ 0.10093047502057763, -1.340949525307124, -0.044042573652565635 ], [ 0.044042573652565635, -0.044042573652565635, -2.0055527060868044 ] ]

true

null

0.39678

0.243838

null

CO_2495913233435945647567811

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[ [ 2.0384375, 2.0384375, 0 ], [ 2.0384375, 0, 6.1153125 ], [ 4.076875, -6.1153125, -2.0384375 ] ]

[ [ 0, 0, 0 ], [ 4.076875, 0, 4.076875 ], [ 6.1153125, -2.0384375, 4.076875 ], [ 2.0384375, 0, 2.0384375 ], [ 2.0384375, -2.0384375, 0 ], [ 4.076875, -2.0384375, 2.0384375 ], [ 4.076875, -4.076875, 0 ], [ 6.1153125, -4.076875, 2.0384375 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_444" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012984374253007755813205

10129843742530077558132055420760482492742169979745251652425752777631004224260882596320462315036055676601435257712846328257557697528959850942972072556171163

2025-04-16T17:05:19

DS_y5m3hunroa7x_0

1

VASP

null

-21.581657

[ [ -0.006027, 0.006027, 0.036237 ], [ 0.006027, -0.006027, -0.036237 ], [ 0, 0, 0 ], [ -0.09328, 0.09328, -0.173208 ], [ 0, 0, 0 ], [ 0.09328, -0.09328, 0.173208 ] ]

[ [ -0.9143660526539166, 0.1321693924500024, -0.011175433226655112 ], [ 0.1321693924500024, -0.9143660526539166, 0.011175433226655112 ], [ -0.011175433226655112, 0.011175433226655112, -1.3938782306822297 ] ]

true

null

0.217723

0.084983

null

CO_4105891141204358403328850

4105891141204358403328850370636734671540502546659542576539890952709894636094021159148758295081111912091561519730122050334380322573135213582813287320137171

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[ [ 2.043, 2.043, 0 ], [ -2.043, 2.043, 4.086 ], [ 4.086, -4.086, 4.086 ] ]

[ [ 0, 0, 0 ], [ 2.04300002, -2.04300002, 4.086 ], [ 2.04299998, 2e-8, 2.043 ], [ 0, 2.043, 2.043 ], [ -2e-8, 2e-8, 4.086 ], [ 2.04300002, -2e-8, 6.129 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_63" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1013225125564503834397238

10132251255645038343972388616873629169649890502305381292286967049152110220067015479153248428024468347912618362544169975486341746264101141011230525160053077

2025-04-16T18:36:02

DS_y5m3hunroa7x_0

1

VASP

null

-34.566762

[ [ 0.001491, -0.14076, 0.151706 ], [ 0, 0, 0 ], [ -0.001491, 0.14076, -0.151706 ], [ 0.018431, 0.112777, 0.073551 ], [ -0.018431, -0.112777, -0.073551 ], [ -0.080266, 0.074465, 0.007218 ], [ 0, 0, 0 ], [ 0.080266, -0.074465, -0.007218 ] ]

[ [ -1.3351741460075248, 0.2829970403556772, 0.2627746115389957 ], [ 0.2829970403556772, -1.2573059769189747, 0.41732669855271365 ], [ 0.2627746115389957, 0.41732669855271365, -1.2220781599045436 ] ]

true

null

0.206955

0.113145

null

CO_1039057360852004722183873

10390573608520047221838730555943814322437301644193289879917368814117809032023801197104852094245185219135519712841933103664948419851837688871970050444270589

648252191140534864238831312526697021707573338766101242946097289350085703345796862508581476758770667783215734421068896431364838819917353793543948670939350

[ [ 4.022125, 2.0110625, 2.0110625 ], [ -2.0110625, -2.0110625, 4.022125 ], [ 4.022125, -4.022125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 0, -2.0110625, 2.0110625 ], [ 2.0110625, -2.0110625, 0 ], [ 2.0110625, -4.022125, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 4.022125, -2.0110625, 2.0110625 ], [ 4.022125, -4.022125, 4.022125 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_343" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1013462057887258534773607

10134620578872585347736071600773206195423238400939119495484148818442492484078509899225510052677744560147803794360291581135601795815716230495011424695181948

2025-04-17T18:48:22

DS_y5m3hunroa7x_0

1

VASP

null

-38.003825

[ [ 0, -0.322422, 0 ], [ 0, 0.004208, 0 ], [ 0, 0.332953, 0 ], [ 0, -0.049821, 0 ], [ 0, 0.034564, 0 ], [ 0, 0.065803, 0 ], [ 0, 0.347247, 0 ], [ 0, 0.020524, 0 ], [ 0, -0.330368, 0 ], [ 0, 0.224465, 0 ], [ 0, -0.327153, 0 ] ]

[ [ -23.821389122149448, 0, 0 ], [ 0, -24.404306001411157, 0 ], [ 0, 0, -23.821389122149448 ] ]

true

null

0.347247

0.18723

null

CO_3479720435544024536280297

3479720435544024536280297242128007922183702065000702541781143833558319517266297655286996752432389755211568227180363104498772611228420929502523917999441291

1528997426240517852210955326609290716166847239220936028720238197468546766637746796582972234675848145331179968861121958151488994527032962941234743705799552

[ [ 3.5565, 0, 0 ], [ 0, 0, 3.5565 ], [ 19.560750000000002, -19.560750000000002, 19.560750000000002 ] ]

[ [ 0, 0, 0 ], [ 1.77824998, -1.77824998, 1.77824998 ], [ 3.55649996, -3.55649996, 3.55649996 ], [ 7.11299993, -7.11299993, 7.11299993 ], [ 14.22600005, -14.22600005, 14.22600005 ], [ 5.33474995, -5.33474995, 5.33474995 ], [ 8.89124991, -8.89124991, 8.89124991 ], [ 10.66950009, -10.66950009, 10.66950009 ], [ 12.44775007, -12.44775007, 12.44775007 ], [ 16.00425004, -16.00425004, 16.00425004 ], [ 17.78250002, -17.78250002, 17.78250002 ] ]

[ true, true, true ]

Ag6Pd5

A6B5

[ "Ag", "Pd" ]

[ 0.5454545454545454, 0.45454545454545453 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

11

2

3

[ 1, 1, 1 ]

[ "bcc_493" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1013721235311364398269390

10137212353113643982693903504612473720105601555965035856843652852291383680603196827889354295665826851189087191223720932253205483734551611347201075869135070

2025-04-16T21:57:13

DS_y5m3hunroa7x_0

1

VASP

null

-31.595389

[ [ 0.268529, -0.268529, 0 ], [ 0, 0, 0 ], [ -0.268529, 0.268529, 0 ], [ 0.079644, -0.079644, 0 ], [ -0.079644, 0.079644, 0 ], [ 0.012272, -0.012272, 0 ], [ -0.012272, 0.012272, 0 ] ]

[ [ -1.0788196220233432, -0.2517020490013464, 0 ], [ -0.2517020490013464, -1.0788196220233432, 0 ], [ 0, 0, -0.20094420196033694 ] ]

true

null

0.379757

0.145642

null

CO_1261999237673539449150861

12619992376735394491508613587200290702562335779546654001046585566198051174010782545782562162335945159065585803811483943122771314185578158002253981238075683

2360362626529010884740032752482165045016476622975242524817793128525239404126015264341303033341539418681282579708242610585764152346154495170970558492421209

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 0, 4.00257142857 ], [ 8.00514285714, -6.003857142854999, 2.001285714285 ] ]

[ [ 0, 0, 0 ], [ 2.00128569, 2e-8, 2.00128571 ], [ 4.00257147, -2e-8, 4.00257145 ], [ 6.00385712, -2.00128571, 4.00257141 ], [ 6.0038571, -4.00257141, 2.00128569 ], [ 4.00257145, -2.00128571, 2.00128573 ], [ 8.00514288, -4.00257145, 4.00257143 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_134" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1013800147058622404669991

10138001470586224046699913658843144313206382652292435789155494941936817766033562418342814495168312628227853510766578888473688945715577963516831789835155227

2025-04-16T16:30:40

DS_y5m3hunroa7x_0

1

VASP

null

-29.30541

[ [ 0.060755, -0.060755, 0.448416 ], [ -0.060755, 0.060755, -0.448416 ], [ -0.05676, 0.05676, -0.036848 ], [ 0.05676, -0.05676, 0.036848 ], [ -0.012787, 0.012787, 0.151116 ], [ 0, 0, 0 ], [ 0.012787, -0.012787, -0.151116 ] ]

[ [ -1.1889033179374553, -0.09480093682979199, 0.090095590394741 ], [ -0.09480093682979199, -1.1889033179374553, -0.090095590394741 ], [ 0.090095590394741, -0.090095590394741, -1.1852554735581258 ] ]

true

null

0.456573

0.199169

null

CO_3161694114079310498582852

3161694114079310498582852774661623344080113111417046288307616138308788128386347984963134713811298461606911550184126837223770657432582989842248633960859205

993055877641110167225003366583030663110660828765264083130489601492910571019232741138527470404934009653191171120132995477002762204364257594143127519409152

[ [ 2.01692857143, 2.01692857143, 0 ], [ 2.01692857143, 0, 6.050785714289999 ], [ 4.03385714286, -4.03385714286, -4.03385714286 ] ]

[ [ 0, 0, 0 ], [ 2.01692857, 2e-8, 2.01692859 ], [ 4.03385716, 0, 2e-8 ], [ 4.03385712, -2.01692855, -2.01692857 ], [ 4.03385716, -2e-8, 4.03385714 ], [ 4.03385712, -2.01692857, 2.01692855 ], [ 6.05078571, -2.01692859, -2e-8 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_183" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1013921840834621434544630

10139218408346214345446309999485738194343362837178995297751825325119660021852573923902322274373023930118343174178568545280025899456908049973519490709688891

2025-04-16T21:40:11

DS_y5m3hunroa7x_0

1

VASP

null

-32.036917

[ [ 0.145684, -0.145684, 0.141131 ], [ 0, 0, 0 ], [ -0.145684, 0.145684, -0.141131 ], [ 0, 0, 0 ], [ -0.023159, 0.023159, -0.203142 ], [ 0.162989, -0.162989, 0.155454 ], [ -0.162989, 0.162989, -0.155454 ], [ 0.023159, -0.023159, 0.203142 ] ]

[ [ -1.5063273924074132, -0.10102640073425219, -0.02084953338093368 ], [ -0.10102640073425219, -1.5063273924074132, 0.02084953338093368 ], [ -0.02084953338093368, 0.02084953338093368, -1.5875429232994684 ] ]

true

null

0.278023

0.18338

null

CO_2612908845757995858604875

2612908845757995858604875855434165527611670325882657069193023130047379040858340794908256699848261505888795753859410647606195246121073126683466022398908294

10654779211304442392253048553280640063156232953771008607419544396598670111137755131421267209731219747608503137636269533440445699930305509791397690793847069

[ [ 2.02475, 2.02475, 0 ], [ -2.02475, 2.02475, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 4.0495, -2.02475, 6.07425 ], [ 0, 2.02475, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, 0, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_356" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1014660284546490389363400

10146602845464903893634004458541928300112174512691247296237710757975530585190700236254739110384859242483498427410644684468896509494271669339153049434192373

2025-04-16T17:54:28

DS_y5m3hunroa7x_0

1

VASP

null

-23.920292

[ [ 0.117562, -0.117562, 0.117562 ], [ -0.117562, 0.117562, -0.117562 ], [ -0.251013, 0.251013, -0.251013 ], [ -0.038611, 0.038611, -0.038611 ], [ 0, 0, 0 ], [ 0.038611, -0.038611, 0.038611 ], [ 0.251013, -0.251013, 0.251013 ] ]

[ [ 4.7476531181511294, -0.14110429334100869, 0.14110429334100869 ], [ -0.14110429334100869, 4.7476531181511294, -0.14110429334100869 ], [ 0.14110429334100869, -0.14110429334100869, 4.7476531181511294 ] ]

true

null

0.434767

0.201505

null

CO_1078323195486203776956697

10783231954862037769566978778629228764730152450685428921942809143339046194746085227567866255636910616758365792611308735369884695185831772304218293568012097

13189684033837916775738905846634208652209596638156207318970907049465171503472242831060979080883647634804323962850466419427369105838177122783294075659798598

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 2.001285714285, 2.001285714285 ], [ 10.006428571425, -8.00514285714, 10.006428571425 ] ]

[ [ 0, 0, 0 ], [ 2.00128571, 0, 2.00128571 ], [ 4.00257143, 0, 4.00257143 ], [ 6.00385714, 0, 6.00385714 ], [ 6.00385714, -4.00257143, 6.00385714 ], [ 8.00514286, -4.00257143, 8.00514286 ], [ 10.00642857, -4.00257143, 10.00642857 ] ]

[ true, true, true ]

Ag5Pd2

A5B2

[ "Ag", "Pd" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 46, 46, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_219" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1050554574569684000671672

1050554574569684000671672916449457602087719537751876746917554098907145698986983411249137871761962852453286115785381866017184161089428046582158793929905950

2025-04-16T17:23:23

DS_y5m3hunroa7x_0

1

VASP

null

-23.822998

[ [ 0, 0, 0 ], [ -0.115141, 0.115141, -0.212372 ], [ 0, 0, 0 ], [ 0.115141, -0.115141, 0.212372 ], [ 0, 0, 0 ], [ -0.094694, 0.094694, -0.00895 ], [ 0, 0, 0 ], [ 0.094694, -0.094694, 0.00895 ] ]

[ [ 11.481579100690507, 0.26933481673036513, -0.010797183734667065 ], [ 0.26933481673036513, 11.481579100690507, 0.010797183734667065 ], [ -0.010797183734667065, 0.010797183734667065, 10.919618856037488 ] ]

true

null

0.267613

0.100457

null

CO_5247139482919655648257609

5247139482919655648257609209680595348186501239300938546416913567912021294316817826701387061576060402677347519610018242254406930427696354239994553975594395

9011324945616925625274465463017366776805053696522240686069444997749309183078253112944564727232467378284364963906853007481404746138654978487596596197969468

[ [ 1.9836875, 1.9836875, 0 ], [ -1.9836875, 1.9836875, 3.967375 ], [ 5.9510625, -5.9510625, 3.967375 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 1.9836875, -1.9836875, 3.967375 ], [ 3.967375, -1.9836875, 5.9510625 ], [ 0, 1.9836875, 1.9836875 ], [ 0, 0, 3.967375 ], [ 3.967375, -1.9836875, 1.9836875 ], [ 3.967375, -3.967375, 3.967375 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_599" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1014945969952656505436489

10149459699526565054364891316142093234336121012961916709760039537380847287923822104628852636008729006152486941820627980795239980672036758415183295317803601

2025-04-16T19:02:01

DS_y5m3hunroa7x_0

1

VASP

null

-29.91095

[ [ 0.074018, -0.212489, -0.074018 ], [ 0, 0, 0 ], [ -0.074018, 0.212489, 0.074018 ], [ -0.154065, 0.315233, 0.154065 ], [ -0.104289, 0.18883, 0.104289 ], [ 0.002094, -0.007665, -0.002094 ], [ -0.002094, 0.007665, 0.002094 ], [ 0.104289, -0.18883, -0.104289 ], [ 0.154065, -0.315233, -0.154065 ] ]

[ [ -15.515711351658128, 0.23043175304078253, 0.058460922621064865 ], [ 0.23043175304078253, -15.746242001436402, -0.23043175304078253 ], [ 0.058460922621064865, -0.23043175304078253, -15.515711351658128 ] ]

true

null

0.383202

0.192865

null

CO_1910526368489625646406270

1910526368489625646406270212996824456880895889364660034730333422443293574351544489577347137416726696658449452101183301837515591229254118888935323358845052

[ [ 1.7368815, 1.7368815, -1.7368815 ], [ 1.7368815, -1.7368815, 5.2106445 ], [ 15.631933499999999, -15.631933499999999, 15.631933499999999 ] ]

[ [ 0, 0, 0 ], [ 1.73688148, -1.73688148, 1.73688148 ], [ 3.47376297, -3.47376297, 3.47376297 ], [ 5.21064445, -5.21064445, 5.21064445 ], [ 6.94752593, -6.94752593, 6.94752593 ], [ 8.68440757, -8.68440757, 8.68440757 ], [ 10.42128905, -10.42128905, 10.42128905 ], [ 12.15817053, -12.15817053, 12.15817053 ], [ 13.89505202, -13.89505202, 13.89505202 ] ]

[ true, true, true ]

Ag6Pd3

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "bcc_735" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4480976847841135487600998

4480976847841135487600998316091700960853815584478090816665338820676273986347282775989210823305945607284837434534289384353675344785257206593632689742262045

2025-04-16T18:34:55

DS_y5m3hunroa7x_0

1

VASP

null

-23.956963

[ [ 0, 0, 0.331383 ], [ 0, 0, -0.331383 ], [ 0, 0, -0.437913 ], [ 0, 0, -0.056747 ], [ 0, 0, 0 ], [ 0, 0, 0.056747 ], [ 0, 0, 0.437913 ] ]

[ [ 4.875059726731804, 0, 0 ], [ 0, 4.875059726731804, 0 ], [ 0, 0, 4.687750874104908 ] ]

true

null

0.437913

0.236012

null

CO_6345228334575096802819085

6345228334575096802819085198802614931257738985075753148005711149263035466787148431107705193020714922876405930352304703526516512798235680248382882078377634

8170833905164108583816512968491961163036989058180614014284030638635406123069949872531282600691179636098055904218885519734147503630009334224558825939296818

[ [ 2.001285714285, 2.001285714285, 0 ], [ 2.001285714285, 0, 14.008999999994998 ], [ 2.001285714285, -2.001285714285, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00128571, 0, 2.00128571 ], [ 4.00257143, 0, 4.00257143 ], [ 2.00128571, 0, 6.00385714 ], [ 4.00257143, 0, 8.00514286 ], [ 2.00128571, 0, 10.00642857 ], [ 4.00257143, 0, 12.00771429 ] ]

[ true, true, true ]

Ag5Pd2

A5B2

[ "Ag", "Pd" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 46, 46, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_226" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4498381428906774924695731

449838142890677492469573155164633690923101646182941738678992758725478930575000774067279671754087218439845450610632110643821705595665328256734656326031091

2025-04-16T17:54:01

DS_y5m3hunroa7x_0

1

VASP

null

-31.885482

[ [ 0.146149, -0.146149, 0.146149 ], [ 0, 0, 0 ], [ -0.146149, 0.146149, -0.146149 ], [ 0, 0, 0 ], [ -0.212718, 0.212718, -0.212718 ], [ 0.18289, -0.18289, 0.18289 ], [ -0.18289, 0.18289, -0.18289 ], [ 0.212718, -0.212718, 0.212718 ] ]

[ [ -1.674139112635212, -0.11095711836718737, 0.11095711836718737 ], [ -0.11095711836718737, -1.674139112635212, -0.11095711836718737 ], [ 0.11095711836718737, -0.11095711836718737, -1.674139112635212 ] ]

true

null

0.368438

0.234588

null

CO_8391341951865434737987074

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[ [ 2.02475, 2.02475, 0 ], [ 0, 2.02475, 2.02475 ], [ 10.123750000000001, -12.1485, 10.123750000000001 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 8.099, -4.0495, 8.099 ], [ 4.0495, -4.0495, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ], [ 8.099, -8.099, 8.099 ], [ 10.12375, -8.099, 10.12375 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_353" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1015191660695502172421802

10151916606955021724218020965720339144624443935250516516164393752295264364672622714377909248123220499732368384660653140845841625920435585768457046799059589

2025-04-16T17:59:53

DS_y5m3hunroa7x_0

1

VASP

null

-32.118436

[ [ -0.003307, -0.207698, 0.021577 ], [ 0.067558, -0.121368, -0.175619 ], [ -0.067558, 0.121368, 0.175619 ], [ 0.003307, 0.207698, -0.021577 ], [ 0, 0, 0 ], [ -0.09568, 0.077428, -0.184684 ], [ 0, 0, 0 ], [ 0.09568, -0.077428, 0.184684 ] ]

[ [ -1.3172027605719032, -0.13151900909214212, -0.015833609140792567 ], [ -0.13151900909214212, -1.2068648614093735, 0.06363700016383982 ], [ -0.015833609140792567, 0.06363700016383982, -1.392411782284639 ] ]

true

null

0.223911

0.163674

null

CO_3329308492737450542644019

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[ [ 4.0495, 2.02475, 2.02475 ], [ -2.02475, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ], [ 2.02475, -2.02475, 0 ], [ 0, -2.02475, 2.02475 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -4.0495, 2.02475 ], [ 4.0495, -4.0495, 4.0495 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_387" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1015218546323885252527301

10152185463238852525273017427240191422016915710784025257945594241926848512458261751907353373268062014211151488685986515851561787225081718287364160405692347

2025-04-16T16:50:24

DS_y5m3hunroa7x_0

1

VASP

null

-28.441618

[ [ 0, -0.136314, -0.121169 ], [ 0, 0.136314, 0.121169 ], [ 0, 0.121169, 0.136314 ], [ 0, -0.121169, -0.136314 ], [ 0, -0.10838, 0.10838 ], [ 0, 0.10838, -0.10838 ], [ 0, 0.136492, -0.136492 ], [ 0, -0.136492, 0.136492 ] ]

[ [ -22.392283164088358, 0, 0 ], [ 0, -22.68792317459667, 0.05133533576762439 ], [ 0, 0.05133533576762439, -22.68792317459667 ] ]

true

null

0.193029

0.177767

null

CO_2625385311680175534013423

2625385311680175534013423506155417242544918269712596023301039048030430960185946287095197900065672029461156733339123944761181078317712968666480467696907046

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[ [ 3.758171, 0, 0 ], [ 0, 0, 7.516342 ], [ 7.516342, -7.516342, 7.516342 ] ]

[ [ 0, 0, 0 ], [ 1.8790855, -1.8790855, 1.8790855 ], [ 3.758171, -3.758171, 3.758171 ], [ 5.6372565, -5.6372565, 5.6372565 ], [ 0, 0, 3.758171 ], [ 1.8790855, -1.8790855, 5.6372565 ], [ 3.758171, -3.758171, 7.516342 ], [ 5.6372565, -5.6372565, 9.3954275 ] ]

[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_674" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4546114375705773059332546

4546114375705773059332546162449760301193789316520373086788599840508918464611351514227353802795640199193170665451705029071064480970511444257621795358763298

2025-04-16T16:23:19

DS_y5m3hunroa7x_0

1

VASP

null

-26.433473

[ [ 0.000029, 0.000106, 0.000222 ], [ 0.000113, 0.000043, 0.000104 ], [ -0.00015, -0.000008, -0.000106 ], [ 0.000013, -0.000146, -0.000218 ], [ -0.000035, 0.000058, -0.000079 ], [ 0.00003, -0.000053, 0.000077 ] ]

[ [ 0.0011847135711338065, -0.00012230848608871283, -0.000128903551515065 ], [ -0.00012230848608871283, 0.0008111930474413158, -0.00003477398133894776 ], [ -0.000128903551515065, -0.00003477398133894776, 0.0019143676278493137 ] ]

true

null

0.000263

0.000176

null

CO_6690810084487643131595772

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[ [ 2.006499183312958, 2.004713520272673, -0.0010351448605711 ], [ -6.044239068422061, 6.038840249482604, 0.0008342452208378 ], [ -0.0012739695840874, -0.0007365109218523, 3.963817382700814 ] ]

[ [ 1.96168991, 2.04911083, -0.00088895 ], [ -0.0144858, 2.01796285, 1.98164488 ], [ -2.00501861, 2.00344328, 0.00016333 ], [ -1.9746994, 3.97701307, 1.98166206 ], [ -4.00863837, 4.00518338, 0.00058193 ], [ -4.0551084, 6.05506625, 1.98206057 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 47, 47, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_33" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4548261214562424276338958

4548261214562424276338958653786091944974282613217986090472029412622184997313172624466578104273020061553765798893082265711816536554853338645879679508732081

2025-04-16T21:56:50

DS_y5m3hunroa7x_0

1

VASP

null

-29.286465

[ [ 0.117662, -0.117662, 0.072686 ], [ 0.014406, -0.014406, 0.051844 ], [ -0.014406, 0.014406, -0.051844 ], [ -0.117662, 0.117662, -0.072686 ], [ -0.084764, 0.084764, -0.190163 ], [ 0, 0, 0 ], [ 0.084764, -0.084764, 0.190163 ] ]

[ [ -3.2138407044715516, -0.06657787640095203, -0.111281579953623 ], [ -0.06657787640095203, -3.2138407044715516, 0.111281579953623 ], [ -0.111281579953623, 0.111281579953623, -3.145440163773691 ] ]

true

null

0.224793

0.132022

null

CO_2826907478455815023840032

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[ [ 2.03257142857, 2.03257142857, 0 ], [ -2.03257142857, 4.06514285714, 2.03257142857 ], [ 2.03257142857, -2.03257142857, 8.13028571428 ] ]

[ [ 0, 0, 0 ], [ 0, 4.06514286, 4.06514286 ], [ 0, 2.03257143, 6.09771429 ], [ 2.03257143, 2.03257143, 8.13028571 ], [ 0, 2.03257143, 2.03257143 ], [ 2.03257143, 2.03257143, 4.06514286 ], [ 2.03257143, 0, 6.09771429 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_128" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4544190993602134827165168

454419099360213482716516824693915823023585704592446617592702521391800057026561899662061919164297230299859434949326452496408302877050020453778936808800028

2025-04-16T18:26:42

DS_y5m3hunroa7x_0

1

VASP

null

-39.701353

[ [ 0.166151, -0.166151, 0.06076 ], [ 0.232879, -0.232879, -0.101757 ], [ 0.10335, -0.10335, -0.136793 ], [ -0.10335, 0.10335, 0.136793 ], [ -0.232879, 0.232879, 0.101757 ], [ -0.166151, 0.166151, -0.06076 ], [ -0.078823, 0.078823, -0.15498 ], [ 0, 0, 0 ], [ 0.078823, -0.078823, 0.15498 ] ]

[ [ -1.5592850579287296, -0.29138861009835776, -0.3003163654050326 ], [ -0.29138861009835776, -1.5592850579287296, 0.3003163654050326 ], [ -0.3003163654050326, 0.3003163654050326, -0.9792432504080654 ] ]

true

null

0.344702

0.217444

null

CO_7548756729818333279600627

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[ [ 2.0065, 2.0065, 0 ], [ -2.0065, 4.013, 6.0195 ], [ 4.013, -6.0195, 2.0065 ] ]

[ [ 0, 0, 0 ], [ 2.0065, 2e-8, 2.00649998 ], [ 2.00650002, -2.00650004, 4.01299998 ], [ 0, 4.01300002, 4.01300002 ], [ -2e-8, 2.00650002, 6.0195 ], [ 4.01300002, -2.00650002, 2.0065 ], [ 0, 2.00649998, 2.00649998 ], [ 2.00649998, 2.00650004, 4.01300002 ], [ 2.0065, -2e-8, 6.01950002 ] ]

[ true, true, true ]

Ag3Pd6

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_700" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1052431364090862206027670

1052431364090862206027670240684765524558133167156916602269711840723137376245839209768601112510685985420158741289209907008034945205316018559551625883828780

2025-04-16T21:29:37

DS_y5m3hunroa7x_0

1

VASP

null

-47.263361

[ [ 0.048029, -0.048029, 0.268193 ], [ 0.098715, -0.098715, -0.137445 ], [ 0.207842, -0.207842, -0.173396 ], [ 0.084216, -0.084216, 0.051656 ], [ -0.084216, 0.084216, -0.051656 ], [ -0.207842, 0.207842, 0.173396 ], [ -0.098715, 0.098715, 0.137445 ], [ -0.048029, 0.048029, -0.268193 ], [ -0.069387, 0.069387, -0.124222 ], [ 0.069387, -0.069387, 0.124222 ] ]

[ [ -1.3315767555446518, -0.4190183987868372, -0.2399425109852523 ], [ -0.4190183987868372, -1.3315767555446518, 0.2399425109852523 ], [ -0.2399425109852523, 0.2399425109852523, -0.7970680433440946 ] ]

true

null

0.341266

0.220392

null

CO_3048399511533739631622554

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[ [ 1.9919, 1.9919, 0 ], [ 1.9919, -1.9919, 7.9676 ], [ 3.9838, -3.9838, -3.9838 ] ]

[ [ 0, 0, 0 ], [ 1.9919, 0, 1.9919 ], [ 1.9919, -1.9919, 3.9838 ], [ 3.9838, -1.9919, 5.9757 ], [ 1.9919, -1.9919, 0 ], [ 3.9838, -1.9919, 1.9919 ], [ 3.9838, -3.9838, 3.9838 ], [ 3.9838, -1.9919, -1.9919 ], [ 3.9838, -3.9838, 0 ], [ 5.9757, -3.9838, 1.9919 ] ]

[ true, true, true ]

Ag2Pd8

AgPd4

A4B

[ "Ag", "Pd" ]

[ 0.2, 0.8 ]

[ 46, 46, 46, 46, 46, 46, 46, 46, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_56" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4532455470791084844391273

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2025-04-16T18:52:13

DS_y5m3hunroa7x_0

1

VASP

null

-19.884364

[ [ 0.101534, 0, 0.101534 ], [ -0.101534, 0, -0.101534 ], [ -0.259241, 0, -0.259241 ], [ -0.013987, 0, -0.013987 ], [ 0.013987, 0, 0.013987 ], [ 0.259241, 0, 0.259241 ] ]

[ [ -10.44310617137207, 0, -0.03652193724003314 ], [ 0, -10.318676807922706, 0 ], [ -0.03652193724003314, 0, -10.44310617137207 ] ]

true

null

0.366622

0.176665

null

CO_8013570395660310640072678

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[ [ 1.7368815, 1.7368815, -1.7368815 ], [ -1.7368815, 1.7368815, 1.7368815 ], [ 10.421289, -10.421289, 10.421289 ] ]

[ [ 0, 0, 0 ], [ 1.73688153, -1.73688153, 1.73688153 ], [ 3.47376297, -3.47376297, 3.47376297 ], [ 5.2106445, -5.2106445, 5.2106445 ], [ 6.94752603, -6.94752603, 6.94752603 ], [ 8.68440747, -8.68440747, 8.68440747 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "bcc_12" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1052981768357465423511452

10529817683574654235114520974901306436011804478902132047007211012358907776540575859259292897311397166274345048619625325266954413030776518453992074191507725

2025-04-16T17:45:01

DS_y5m3hunroa7x_0

1

VASP

null

-21.530769

[ [ -0.011607, 0.011607, -0.011607 ], [ 0.011607, -0.011607, 0.011607 ], [ 0, 0, 0 ], [ -0.222869, 0.222869, -0.222869 ], [ 0, 0, 0 ], [ 0.222869, -0.222869, 0.222869 ] ]

[ [ -1.2673866071992503, 0.01149412914505155, -0.01149412914505155 ], [ 0.01149412914505155, -1.2673866071992503, 0.01149412914505155 ], [ -0.01149412914505155, 0.01149412914505155, -1.2673866071992503 ] ]

true

null

0.38602

0.135375

null

CO_9670435211483267516223899

9670435211483267516223899877620934303916407789373855750545508060103900159400692325576406004210927880159040983090113106855768668299847396278567481105592905

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[ [ 0, 2.043, 2.043 ], [ -2.043, 0, 2.043 ], [ 8.172, -8.172, 8.172 ] ]

[ [ 0, 0, 0 ], [ 2.04299998, -2.04299998, 4.08599996 ], [ 2e-8, -2e-8, 4.08600004 ], [ 4.086, -4.086, 4.086 ], [ 4.08600002, -4.08600002, 8.17200004 ], [ 6.12899998, -6.12899998, 8.17199996 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_59" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4558557356907172950870745

4558557356907172950870745484792148999748447152069365636535577551262169288292462990225145730906052453381127830690328452424010677365202360627976777636959389

2025-04-16T18:08:14

DS_y5m3hunroa7x_0

1

VASP

null

-24.071777

[ [ 0, -0.176233, 0 ], [ 0, 0.223032, 0 ], [ 0, -0.049912, 0 ], [ 0, 0.070139, 0 ], [ 0, 0.334496, 0 ], [ 0, 0.003787, 0 ], [ 0, -0.405309, 0 ] ]

[ [ -14.526900113960403, 0, 0 ], [ 0, -14.876239370834469, 0 ], [ 0, 0, -14.526900113960403 ] ]

true

null

0.405309

0.180415

null

CO_1156647337077835227517838

11566473370778352275178389958667567664107936838395728729045472667051603764137067034573682945438233712856514846148175695946228130972720636425166452951687588

4348766088542669323685227744290387969500147751684091169992890335607906002689623202461361781366141139533944939953485620970505494630635409507849742234905066

[ [ 3.53877, 0, 0 ], [ 0, 0, 3.53877 ], [ 12.385695, -12.385695, 12.385695 ] ]

[ [ 0, 0, 0 ], [ 1.76938496, -1.76938496, 1.76938496 ], [ 5.30815502, -5.30815502, 5.30815502 ], [ 3.53877005, -3.53877005, 3.53877005 ], [ 7.07753998, -7.07753998, 7.07753998 ], [ 8.84692495, -8.84692495, 8.84692495 ], [ 10.61631004, -10.61631004, 10.61631004 ] ]

[ true, true, true ]

Ag4Pd3

A4B3

[ "Ag", "Pd" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 46, 46, 46, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "bcc_222" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1016423549570202662831766

10164235495702026628317669129234825513664818727439423894189904133594685011277995120424736858272455949080646654255021303462662805066039930960245268335822393

2025-04-16T20:08:41

DS_y5m3hunroa7x_0

1

VASP

null

-26.177321

[ [ 0.156836, -0.156836, 0.156836 ], [ 0.011149, -0.011149, 0.011149 ], [ -0.011149, 0.011149, -0.011149 ], [ -0.156836, 0.156836, -0.156836 ], [ -0.209148, 0.209148, -0.209148 ], [ 0.209148, -0.209148, 0.209148 ] ]

[ [ -5.070639830424847, -0.1403916194107955, 0.1403916194107955 ], [ -0.1403916194107955, -5.070639830424847, -0.1403916194107955 ], [ 0.1403916194107955, -0.1403916194107955, -5.070639830424847 ] ]

true

null

0.362255

0.217738

null

CO_3982645732004259313400544

3982645732004259313400544585947322850464791836410702370278290643769037094644770530187163577318783345589027206300700730987507510626954909046900012895455437

[ [ 0, 2.043, 2.043 ], [ -2.043, 0, 2.043 ], [ 8.172, -8.172, 8.172 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.086 ], [ 2.043, -2.043, 4.086 ], [ 4.086, -4.086, 4.086 ], [ 4.086, -4.086, 8.172 ], [ 6.129, -6.129, 8.172 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_703" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4571614444173450165601898

457161444417345016560189859009765621754633191717443312288320628903305487942928240209661317208897134985048773947414836617844063135133328113325639540688623

2025-04-16T18:43:29

DS_y5m3hunroa7x_0

1

VASP

null

-26.319517

[ [ 0.207115, -0.207115, 0.082004 ], [ 0.118549, -0.118549, -0.113678 ], [ -0.118549, 0.118549, 0.113678 ], [ -0.207115, 0.207115, -0.082004 ], [ -0.075001, 0.075001, -0.145553 ], [ 0.075001, -0.075001, 0.145553 ] ]

[ [ -4.994328444032865, -0.035024617564851195, -0.15795182838135685 ], [ -0.035024617564851195, -4.994328444032865, 0.15795182838135685 ], [ -0.15795182838135685, 0.15795182838135685, -4.54067981292115 ] ]

true

null

0.304168

0.228942

null

CO_8120039248071660466588227

8120039248071660466588227768475361273102917573769910896810047292058576784187726114269812311198449770578008572157090348067632383755308175167667431661928556

1155377830670339978330773108449400452126559750057055111549655085014166926151648279554475279892487450752616135589209620775800680296001042103545803229549525

[ [ 2.043, 2.043, 0 ], [ -4.086, 4.086, 0 ], [ 2.043, 0, 6.1290000000000004 ] ]

[ [ 0, 0, 0 ], [ -2.043, 4.086, 2.043 ], [ 0, 4.086, 4.086 ], [ -2.043, 2.043, 0 ], [ 0, 2.043, 2.043 ], [ 2.043, 2.043, 4.086 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_706" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1054838383058291170542231

10548383830582911705422313048420857538507952752928247149673320579315492100718843427604301632680215495006120769387121540304621637913117340782145161037893120

2025-04-16T18:16:44

DS_y5m3hunroa7x_0

1

VASP

null

-32.055761

[ [ 0, -0.199648, 0.199648 ], [ 0, 0, 0 ], [ 0, 0.199648, -0.199648 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.17411, 0.17411 ], [ 0, 0.17411, -0.17411 ], [ 0, 0, 0 ] ]

[ [ -1.2636415427810455, 0, 0 ], [ 0, -1.3359915457027969, -0.004570782723539616 ], [ 0, -0.004570782723539616, -1.3359915457027969 ] ]

true

null

0.282345

0.132143

null

CO_1047635668720088840770761

10476356687200888407707610182702371608800824328833496902451620540334886284913376358063495799707224618925573949374444214596389490557546238616604140287197599

764372785495960225700488059274813463470858205334270117822165369966036409897596601483752710311807485063739624382054116907916221349847780024610254358436013

[ [ 4.0495, 0, 0 ], [ 0, 4.0495, 4.0495 ], [ 0, -4.0495, 4.0495 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 0, 0, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 2.02475, 0, 6.07425 ], [ 0, 2.02475, 2.02475 ], [ 0, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_680" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1016707818576482475172510

10167078185764824751725103319316063337168068003370564804735861085535441517922987583042255678600080371961357220051198561231715011858313624166400103013961179

2025-04-16T16:29:57

DS_y5m3hunroa7x_0

1

VASP

null

-40.117247

[ [ 0.031113, -0.065665, 0.309807 ], [ -0.043683, -0.129359, -0.111475 ], [ 0.067571, 0.068732, -0.384616 ], [ -0.044796, 0.047248, 0.281614 ], [ -0.017148, 0.068913, -0.102682 ], [ -0.002991, 0.086624, -0.084476 ], [ -0.073029, 0.014491, 0.248193 ], [ 0.069024, 0.0762, -0.357685 ], [ -0.005422, -0.094682, -0.079952 ], [ 0.01936, -0.072502, 0.281273 ] ]

[ [ -1.694590339687045, -0.12086897758391642, -0.08694869665405773 ], [ -0.12086897758391642, -1.653032400193709, -0.04329768019718585 ], [ -0.08694869665405773, -0.04329768019718585, -1.9523392974492135 ] ]

true

null

0.396509

0.247235

null

CO_1246778569617842103840437

12467785696178421038404374289950747287072421670949288154817994707974477883839130355770095318149314567882174657734239097706005612395025623477019089852656018

5309925498255901990783494967000450666139859152554989869620533223660379338263812164364173032770307669011379219544314207324526684078248900317848423948951746

[ [ 4.0495, 2.02475, 2.02475 ], [ 0, -2.02475, 6.07425 ], [ 4.0495, -4.0495, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ], [ 4.0495, -2.02475, 6.07425 ], [ 6.07425, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ true, true, true ]

Ag5Pd5

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_152" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4575797100159579662173413

4575797100159579662173413810123007853165840184940020146479298484122734307030812434747965847723070544314728347083795132534913820526290339003615143200828526

2025-04-16T18:58:19

DS_y5m3hunroa7x_0

1

VASP

null

-18.207669

[ [ 0, 0, 0.41552 ], [ 0, 0, 0 ], [ 0, 0, -0.41552 ], [ 0, 0, 0 ] ]

[ [ -4.626249386496512, 0, 0 ], [ 0, -4.626249386496512, 0 ], [ 0, 0, -4.061985982699728 ] ]

true

null

0.41552

0.20776

null

CO_1310839832092323791759006

13108398320923237917590066370623954531413040108013708778340522595550696246651553376654374166489850040949512661149426871047716578098812574995090143739381276

186954030110001913542288540463660790063333392638893162266456206412778366827103738369603821227780450197943804028729589153016241178113550045161414406098892

[ [ 2.052125, 2.052125, 0 ], [ 0, 0, 8.2085 ], [ 2.052125, -2.052125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.052125, 0, 2.052125 ], [ 0, 0, 4.10425 ], [ 2.052125, 0, 6.156375 ] ]

[ true, true, true ]

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_95" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4585166570048209255341269

4585166570048209255341269744274131965606058408721692493982205627305551908280404369761311912016831666140074235721889668668117102085912685869929919534095432

2025-04-16T17:08:59

DS_y5m3hunroa7x_0

1

VASP

null

-27.054419

[ [ 0.038795, -0.038795, -0.005791 ], [ -0.038795, 0.038795, 0.005791 ], [ -0.000316, 0.000316, -0.380266 ], [ 0.000316, -0.000316, 0.380266 ], [ -0.10608, 0.10608, -0.208873 ], [ -0.018394, 0.018394, 0.192611 ], [ 0.018394, -0.018394, -0.192611 ], [ 0.10608, -0.10608, 0.208873 ] ]

[ [ -1.3433878008621927, 0.19948024495949465, 0.011942475317118858 ], [ 0.19948024495949465, -1.3433878008621927, -0.011942475317118858 ], [ 0.011942475317118858, -0.011942475317118858, -1.799318851780529 ] ]

true

null

0.380266

0.22174

null

CO_4213862612402681904706460

421386261240268190470646070944216493182251670671499839793632983124151780947674334865472804012978702169232507856589889929592618909887748456684454604927639

7274008373166734112679757796186254383763692445572077284827442023792850913010588712140566061779549282304164159829365471970692603204539032168819100328842471

[ [ 2.052125, 2.052125, 0 ], [ 2.052125, 0, 6.156375000000001 ], [ 4.10425, -6.156375000000001, -2.052125 ] ]

[ [ 0, 0, 0 ], [ 2.052125, -2.052125, 0 ], [ 2.052125, 0, 2.052125 ], [ 4.10425, 0, 4.10425 ], [ 4.10425, -2.052125, 2.052125 ], [ 6.156375, -2.052125, 4.10425 ], [ 4.10425, -4.10425, 0 ], [ 6.156375, -4.10425, 2.052125 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_462" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4569781857907760162378711

4569781857907760162378711219124902326900113735995021386222050982567096391391557416500193894281398484045436482707154672609171064937519949509418732351629387

2025-04-16T21:37:22

DS_y5m3hunroa7x_0

1

VASP

null

-42.616219

[ [ 0.101873, -0.001226, 0.140504 ], [ 0, 0, 0 ], [ -0.101873, 0.001226, -0.140504 ], [ 0.033856, 0.133433, -0.083149 ], [ 0, 0, 0 ], [ -0.033856, -0.133433, 0.083149 ], [ 0.003257, 0.076013, 0.082156 ], [ -0.003205, 0.086287, 0.08253 ], [ 0.003205, -0.086287, -0.08253 ], [ -0.003257, -0.076013, -0.082156 ] ]

[ [ -1.7126916852945377, -0.3619569407068077, 0.3837406829762495 ], [ -0.3619569407068077, -1.7023676513202473, -0.35912693001137663 ], [ 0.3837406829762495, -0.35912693001137663, -1.6457623401301145 ] ]

true

null

0.173554

0.113159

null

CO_4745621362879552342604784

4745621362879552342604784201101899423855940117114007488686497105323731084756438579360102248200362223081701929645658293221709325424366741708069801946302887

1645779915447382428718915883171111462483244160830221587381193374492278000627650400383039417016919236804106757248711211025369167847541224614438808801502200

[ [ -4.0276, -2.0138, 2.0138 ], [ 4.0276, -4.0276, 0 ], [ 2.0138, 0, 6.041399999999999 ] ]

[ [ 0, 0, 0 ], [ -2.0138, -2.0138, 4.0276 ], [ 0, -2.0138, 6.0414 ], [ 2.0138, -2.0138, 4.0276 ], [ 0, -4.0276, 4.0276 ], [ 2.0138, -4.0276, 2.0138 ], [ 0, -2.0138, 2.0138 ], [ 2.0138, -2.0138, 0 ], [ 2.0138, -4.0276, 6.0414 ], [ 4.0276, -4.0276, 4.0276 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_139" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4557357436175415272659501

4557357436175415272659501452223958643818081066636473337473767266248403902987488179215264201320662929967460656417902166092480061292154772031640369678362533

2025-04-17T17:45:49

DS_y5m3hunroa7x_0

1

VASP

null

-26.827991

[ [ 0.098745, -0.098745, 0.173872 ], [ -0.098745, 0.098745, -0.173872 ], [ -0.027364, 0.027364, -0.19174 ], [ 0.17101, -0.17101, -0.193526 ], [ 0.0958, -0.0958, -0.1973 ], [ -0.0958, 0.0958, 0.1973 ], [ -0.17101, 0.17101, 0.193526 ], [ 0.027364, -0.027364, 0.19174 ] ]

[ [ 6.705849283828307, 0.010707902306008665, 0.03920368661604613 ], [ 0.010707902306008665, 6.705849283828307, -0.03920368661604613 ], [ 0.03920368661604613, -0.03920368661604613, 6.7048927663958 ] ]

true

null

0.309744

0.241924

null

CO_1126198438901042731273337

11261984389010427312733379830255692578768625309423510988864152369594019736757132628665723462969390908583535481974582631562534474758013438046262577605604164

10115761440275868103574755048658058522580473584695521560047330748517825542657822015010626963528650131437205013691468918813267630984663370164699186171158815

[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 3.99475 ], [ 3.99475, -3.99475, 3.99475 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 1.997375, -1.997375, 3.99475 ], [ 0, 1.997375, 1.997375 ], [ 0, 0, 3.99475 ], [ 1.997375, 0, 5.992125 ], [ -1.997375, 1.997375, 3.99475 ], [ 0, 1.997375, 5.992125 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_556" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4565178472485801714933958

4565178472485801714933958578551539440267128676945200229136633684310861501319662561357108015263745321268802573508414887411772439765808581075135400362793334

2025-04-16T16:09:58

DS_y5m3hunroa7x_0

1

VASP

null

-34.454328

[ [ 0.116528, -0.116528, 0 ], [ -0.09413, 0.09413, 0.162459 ], [ -0.200824, 0.200824, 0 ], [ 0.271407, -0.271407, 0 ], [ -0.09413, 0.09413, -0.162459 ], [ 0.085541, -0.085541, -0.139907 ], [ -0.169934, 0.169934, 0 ], [ 0.085541, -0.085541, 0.139907 ] ]

[ [ -1.3832475954971868, -0.18393337462209747, 0 ], [ -0.18393337462209747, -1.3832475954971868, 0 ], [ 0, 0, -0.7348018550834521 ] ]

true

null

0.383827

0.232866

null

CO_1310489948876562893655963

13104899488765628936559635399883901059490597125023970028220041227083833988137430599882713616835921399810318623589203880101412889917019479073849032948578985

10996174165460844783883965309815525025482716783569194945172865491018566838168700069354230737083542436261145677116787887755748025631580881030010292122987192

[ [ 2.0110625, 2.0110625, 0 ], [ -4.022125, 4.022125, 4.022125 ], [ 4.022125, -4.022125, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 0, 0, 4.022125 ], [ 2.0110625, 0, 6.0331875 ], [ 0, 2.0110625, 2.0110625 ], [ -2.0110625, 2.0110625, 4.022125 ], [ 0, 2.0110625, 6.0331875 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_511" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4565231356785717678256277

4565231356785717678256277052035715678069539010824813510765918238944249692688429990444675304765812240289463073428873291383269632376210990702007827641870659

2025-04-16T18:16:02

DS_y5m3hunroa7x_0

1

VASP

null

-29.291889

[ [ 0.064207, -0.064207, 0.226404 ], [ 0.102743, -0.102743, -0.408182 ], [ -0.102743, 0.102743, 0.408182 ], [ -0.064207, 0.064207, -0.226404 ], [ 0, 0, 0 ], [ -0.015959, 0.015959, -0.163899 ], [ 0.015959, -0.015959, 0.163899 ] ]

[ [ -1.3065613551323032, -0.11982681259725972, -0.00865789479653756 ], [ -0.11982681259725972, -1.3065613551323032, 0.00865789479653756 ], [ -0.00865789479653756, 0.00865789479653756, -0.8035345128710675 ] ]

true

null

0.433272

0.240758

null

CO_5485169584394499651337489

5485169584394499651337489069841816351789156105604879326975115423751667986569581239028381774590765496140680135387581979066646946008552242752970740244435878

5219573775287176360012955406147913205582977185839453412976830030879816271772104026740188623614059531161200896467598830266225978292145529344356631753464382

[ [ 2.01692857143, 2.01692857143, 0 ], [ 2.01692857143, 0, 6.050785714289999 ], [ 4.03385714286, -4.03385714286, -4.03385714286 ] ]

[ [ 0, 0, 0 ], [ 2.01692857, 2e-8, 2.01692859 ], [ 4.03385716, 0, 2e-8 ], [ 4.03385712, -2.01692857, 2.01692855 ], [ 4.03385716, -2e-8, 4.03385714 ], [ 4.03385712, -2.01692855, -2.01692857 ], [ 6.05078571, -2.01692859, -2e-8 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_173" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4568315559354838512570921

4568315559354838512570921032631573570571512197299770579948990191641021868933655949672820417681356940977122822414139696599528145858611813841162540117947419

2025-04-16T20:26:41

DS_y5m3hunroa7x_0

1

VASP

null

-23.736855

[ [ 0, 0, 0 ], [ -0.207821, 0.207821, -0.207821 ], [ -0.028946, 0.028946, -0.028946 ], [ 0.000502, -0.000502, 0.000502 ], [ 0, 0, 0 ], [ -0.000502, 0.000502, -0.000502 ], [ 0.028946, -0.028946, 0.028946 ], [ 0.207821, -0.207821, 0.207821 ] ]

[ [ 11.29796305625205, 0.07657184037777859, -0.07657184037777859 ], [ 0.07657184037777859, 11.29796305625205, 0.07657184037777859 ], [ -0.07657184037777859, 0.07657184037777859, 11.29796305625205 ] ]

true

null

0.359957

0.10274

null

CO_3799326140683316215489263

3799326140683316215489263128242544464167060216040526936459162502668011405337306902938532981233601442710176552746450876148480819927818275366393753500710904

3122344594026014061681404717269307091648996359821053438433581539489697712842904798704400611982789410407700104535267282725546966497296022310437562841981607

[ [ 1.9836875, 1.9836875, 0 ], [ 0, 1.9836875, 1.9836875 ], [ 9.9184375, -11.902125, 9.9184375 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 3.967375, 0, 3.967375 ], [ 3.967375, -3.967375, 3.967375 ], [ 5.9510625, -3.967375, 5.9510625 ], [ 7.93475, -3.967375, 7.93475 ], [ 7.93475, -7.93475, 7.93475 ], [ 9.9184375, -7.93475, 9.9184375 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_468" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1055900516828372555163229

10559005168283725551632299218751486443239292197155378302488631887909066050870332428515009877197215896603529503770411764040235037768200005637814383332275092

2025-04-16T17:20:39

DS_y5m3hunroa7x_0

1

VASP

null

-42.439113

[ [ 0.230648, -0.363759, 0 ], [ 0.090198, -0.264727, 0 ], [ -0.010502, -0.020414, 0 ], [ -0.020055, 0.207244, 0 ], [ -0.237385, 0.205732, 0 ], [ -0.06414, 0.266171, 0 ], [ -0.067133, 0.234917, 0 ], [ -0.092653, 0.093632, 0 ], [ 0.084522, -0.099315, 0 ], [ 0.0865, -0.259481, 0 ] ]

[ [ -1.6475117271450135, 0.09924101266863336, 0 ], [ 0.09924101266863336, -1.2476014477565769, 0 ], [ 0, 0, -1.945466181731556 ] ]

true

null

0.430719

0.230946

null

CO_8786585179424721888187799

8786585179424721888187799239478940616907762638998413164817778349917871794474454025907461852503015751776768982244797232165953255601863411943669529956605215

7398965363410850145196415412068117494514667844078420468500701288592696474443727194812601930049911230786966930944131169797443566939466520355779958567931955

[ [ 0, 0, 4.0276 ], [ 4.0276, -8.0552, 0 ], [ 4.0276, 2.0138, -2.0138 ] ]

[ [ 0, 0, 0 ], [ 2.0138, 0, 2.0138 ], [ 4.0276, 0, 0 ], [ 2.0138, -2.0138, 0 ], [ 4.0276, -2.0138, 2.0138 ], [ 4.0276, -4.0276, 0 ], [ 2.0138, -4.0276, 2.0138 ], [ 6.0414, -4.0276, 2.0138 ], [ 4.0276, -6.0414, 2.0138 ], [ 6.0414, -6.0414, 0 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_80" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4588615537843029348651172

4588615537843029348651172294479853366114058841339307925505579036905621254019755428262779657141501952966109914862312908831565604296148245351692606450456922

2025-04-16T17:16:57

DS_y5m3hunroa7x_0

1

VASP

null

-24.067979

[ [ 0, -0.193361, -0.001784 ], [ 0, 0, 0 ], [ 0, 0.193361, 0.001784 ], [ 0, 0.371734, 0.066397 ], [ 0, 0.167966, 0.167282 ], [ 0, -0.167966, -0.167282 ], [ 0, -0.371734, -0.066397 ] ]

[ [ -14.585317425006535, 0, 0 ], [ 0, -14.883689773131524, -0.18475274500732355 ], [ 0, -0.18475274500732355, -14.666170166566463 ] ]

true

null

0.377617

0.230869

null

CO_8309642049095995320805687

8309642049095995320805687418765613129328190733682000304942219910508078618933310046336930682651041403497133312894973705787516232909803790782105660091915555

[ [ 3.53877, 0, 0 ], [ 1.769385, -1.769385, 5.308155 ], [ 12.385695, -12.385695, 12.385695 ] ]

[ [ 0, 0, 0 ], [ 1.76938496, -1.76938496, 1.76938496 ], [ 3.53877005, -3.53877005, 3.53877005 ], [ 5.30815502, -5.30815502, 5.30815502 ], [ 7.07753998, -7.07753998, 7.07753998 ], [ 8.84692495, -8.84692495, 8.84692495 ], [ 10.61631004, -10.61631004, 10.61631004 ] ]

[ true, true, true ]

Ag4Pd3

A4B3

[ "Ag", "Pd" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 46, 46, 46, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "bcc_169" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4596268679704744385056832

459626867970474438505683283509276014461411725427253064805350172101783373043436156382420635841918010132858499142156657656265328329822033617857813330039258

2025-04-16T18:14:35

DS_y5m3hunroa7x_0

1

VASP

null

-32.085708

[ [ 0.148143, -0.148143, 0.215272 ], [ 0.053687, -0.053687, -0.390355 ], [ -0.053687, 0.053687, 0.390355 ], [ -0.148143, 0.148143, -0.215272 ], [ 0, 0, 0 ], [ -0.106613, 0.106613, -0.005737 ], [ 0, 0, 0 ], [ 0.106613, -0.106613, 0.005737 ] ]

[ [ -1.3340526518343956, 0.1453946587129853, -0.00854970130768726 ], [ 0.1453946587129853, -1.3340526518343956, 0.00854970130768726 ], [ -0.00854970130768726, 0.00854970130768726, -1.4669435588966966 ] ]

true

null

0.39767

0.212236

null

CO_6326342141335127146499304

6326342141335127146499304868631321911414797431105726418651384162075818164910905304123801176438114400972879124290555952783945027436141459586651313936324847

4854841666109223088634560585878079243805328044815303598483592081774133248870630891182602046189702694422933077162526168651044173987725412482310900558544419

[ [ 2.02475, 2.02475, 0 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, -6.07425, -2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 6.07425, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_381" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1017650458591050076201605

10176504585910500762016053292573358780923812707036397195048208959999158489848603865590593896092026606467445272348520533020946038883181433242904115700541251

2025-04-17T18:16:17

DS_y5m3hunroa7x_0

1

VASP

null

-26.726308

[ [ 0.04842, -0.04842, 0.165833 ], [ -0.04842, 0.04842, -0.165833 ], [ 0.089179, -0.089179, -0.415142 ], [ 0.107825, -0.107825, -0.253017 ], [ 0.00102, -0.00102, -0.010438 ], [ -0.00102, 0.00102, 0.010438 ], [ -0.107825, 0.107825, 0.253017 ], [ -0.089179, 0.089179, 0.415142 ] ]

[ [ 6.89161420017155, 0.12243343558939974, 0.06923769737952555 ], [ 0.12243343558939974, 6.89161420017155, -0.06923769737952555 ], [ 0.06923769737952555, -0.06923769737952555, 6.420390900407596 ] ]

true

null

0.433876

0.229811

null

CO_1303907997695501475221061

13039079976955014752210615567015140628201001741286955034862030071517460206347735024829132107479355984156267810495444151327460584446087393882011534557719540

6037599428180738388198245347150225441215641890237202781966412652121872439925011833883693839291292135385637322213342434411933699749269473160933660366758205

[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 7.9895 ], [ 3.99475, -1.997375, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 0, 1.997375, 1.997375 ], [ 1.997375, 1.997375, 3.99475 ], [ -1.997375, 1.997375, 3.99475 ], [ 0, 1.997375, 5.992125 ], [ -1.997375, 3.99475, 5.992125 ], [ 0, 3.99475, 7.9895 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_428" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4603267983888400555834541

4603267983888400555834541120099011181379230062698870790342810695989197748478892538148928471677060964614221557736087487941238740175316191694152050721066153

2025-04-16T20:22:40

DS_y5m3hunroa7x_0

1

VASP

null

-24.085311

[ [ -0.000424, -0.000134, 0.000249 ], [ -0.001253, 0.00148, -0.00041 ], [ 0.002709, -0.002325, -0.00014 ], [ -0.001511, 0.002129, 0.00004 ], [ 0.001801, -0.001712, 0.00014 ], [ -0.001322, 0.000562, 0.000121 ] ]

[ [ -0.005863181019177626, -0.008113228320685754, 0.002094829146572445 ], [ -0.008113228320685754, -0.0018576902987540414, 0.002932514427177716 ], [ 0.002094829146572445, 0.002932514427177716, -0.01600471642003482 ] ]

true

null

0.003573

0.002101

null

CO_6070365638527053478222477

6070365638527053478222477036396684985018642264398548079378900824340466239791510653680884664124881270449790459619488940963776612049548138431487338604005770

2988035140835494175289239394643239386622910405141589672386475768658109334105035942721176687428987424210965383729901328589173434601039565583628433108555088

[ [ 2.0153252963541703, 2.0142636395834033, -0.0009239772572828 ], [ -6.05326461541611, 6.050087312265938, 0.0004165903117596 ], [ -0.0010572565338768, -0.0007791380590758, 4.046839973667448 ] ]

[ [ -0.02133653, 0.02105391, 0.00009385 ], [ 0.00854146, 2.00502768, 2.02289302 ], [ -2.00807964, 4.02044569, 2.02314117 ], [ -2.00421848, 2.00329464, 0.00007286 ], [ -4.02612483, 4.02409082, 0.00030054 ], [ -4.06054146, 6.07153231, 2.02341404 ] ]

[ true, true, true ]

Ag3Pd3

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 47, 47, 47, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "unrelaxed_23" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4612767632242356025025140

4612767632242356025025140754080933719393730405567807456927949092652490445958332298353878485503359518759858979758812075998516199065122878786874205214047884

2025-04-16T21:37:17

DS_y5m3hunroa7x_0

1

VASP

null

-21.613377

[ [ 0.000034, -0.000062, -0.000023 ], [ 0.000014, 0.000086, 0.000023 ], [ -0.000017, 0.000068, 0.000017 ], [ 0.000116, 0.000074, 0.000016 ], [ -0.000132, -0.000063, -0.000042 ], [ -0.000016, -0.000104, 0.00001 ] ]

[ [ 0.00017045209616546014, 0.0006478437603336677, -0.0008101191876793825 ], [ 0.0006478437603336677, 0.0009088681880409222, 0.00015724363114894848 ], [ -0.0008101191876793825, 0.00015724363114894848, 0.0010239705260419525 ] ]

true

null

0.000152

0.000105

null

CO_4108185933593257767389784

4108185933593257767389784579511366861417722483276317743747735900706826378969518303467167045781216356941681950028026322459654275933675502262141920168179838

2755898078214821282925765509903353375494531852785383084216326841355639340021719578554903964391816533218994419958623178791849755766168852105241135701997517

[ [ 0.0001141174767644, -2.0487808899381235, 2.0486548316055293 ], [ 2.008539752360601, 4.049479959925205, 6.097927199469135 ], [ -4.041952159459462, 2.034676927443115, 2.0343907659079625 ] ]

[ [ -0.01013873, 2.01293352, 6.10957521 ], [ -2.018945, -0.0078036, 2.04083681 ], [ -2.0081083, 2.02691492, 4.0755267 ], [ -2.00902865, 4.06177566, 6.10948831 ], [ 1.98840725, 4.04164293, 6.09015352 ], [ -0.02116241, -0.02228344, 4.07581505 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 47, 47, 47, 47, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_62" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1017952657371445210569166

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2025-04-16T19:57:50

DS_y5m3hunroa7x_0

1

VASP

null

-19.044405

[ [ 0.000002, -0.000048, -0.000015 ], [ -0.000387, -0.000191, -0.000004 ], [ -0.000313, 0.000023, -0.000046 ], [ 0.000045, -0.000051, -0.000005 ], [ 0.00024, -0.000004, 0.000017 ], [ 0.000413, 0.000272, 0.000054 ] ]

[ [ -0.0007670559863527733, 0.0004200390826700105, -0.001479183784971776 ], [ 0.0004200390826700105, -0.00230956874071172, 0.0001337662924810649 ], [ -0.001479183784971776, 0.0001337662924810649, -0.0009408875451808237 ] ]

true

null

0.000497

0.000268

null

CO_1123432482231582675503855

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[ [ -0.00176872, 2.03544112, 2.05516229 ], [ 0.00413562, 4.06552926, -0.00017212 ], [ -2.04266974, 2.04097052, -0.00138428 ], [ -2.06714129, 4.07420611, 2.05352971 ], [ -2.09450144, 6.10765368, -0.00211042 ], [ 2.0469896, 4.07336329, 2.05630646 ] ]

[ true, true, true ]

Ag5Pd

A5B

[ "Ag", "Pd" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 47, 47, 47, 47, 47, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_21" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1057772674663234271729412

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2025-04-16T17:47:31

DS_y5m3hunroa7x_0

1

VASP

null

-32.042681

[ [ -0.096032, 0.096032, 0.361421 ], [ 0.007524, -0.007524, -0.035246 ], [ 0.006815, -0.006815, -0.189998 ], [ 0.094884, -0.094884, -0.147086 ], [ 0.081796, -0.081796, -0.180452 ], [ -0.004091, 0.004091, -0.21066 ], [ -0.001718, 0.001718, 0.007298 ], [ -0.089177, 0.089177, 0.394723 ] ]

[ [ -1.5325476369355757, 0.06332614714945328, -0.040763191953221 ], [ 0.06332614714945328, -1.5325476369355757, 0.04076402089459269 ], [ -0.040763191953221, 0.04076402089459269, -1.4643920773546133 ] ]

true

null

0.414381

0.207426

null

CO_1244188604665265748713482

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[ [ 2.02475, 2.02475, 0 ], [ -4.0495, 4.0495, 8.099 ], [ 4.0495, -2.02475, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 0, 2.02475, 2.02475 ], [ -2.02475, 2.02475, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 0, 2.02475, 6.07425 ], [ -2.02475, 4.0495, 6.07425 ], [ 0, 4.0495, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_348" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4607834585847097206864540

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2025-04-16T16:56:11

DS_y5m3hunroa7x_0

1

VASP

null

-32.010593

[ [ 0, 0, 0.380498 ], [ 0, 0, -0.380498 ], [ 0, 0, 0.059889 ], [ 0, 0, -0.059889 ], [ 0, 0, -0.022704 ], [ 0, 0, -0.393932 ], [ 0, 0, 0.393932 ], [ 0, 0, 0.022704 ] ]

[ [ -1.5531294222534497, 0, 0 ], [ 0, -1.5531294222534497, 0 ], [ 0, 0, -1.2095929074636287 ] ]

true

null

0.393932

0.214256

null

CO_2130723031203819787691340

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[ [ 2.02475, 2.02475, 0 ], [ 0, 0, 16.198 ], [ 2.02475, -2.02475, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 0, 0, 12.1485 ], [ 0, 0, 4.0495 ], [ 0, 0, 8.099 ], [ 2.02475, 0, 10.12375 ], [ 2.02475, 0, 14.17325 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_402" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1057980022398377838107530

10579800223983778381075304340393891640379179218917653623656565982127619082551495190439368375526396626913839729963286889683540891070317838123099264310894965

2025-04-16T21:22:14

DS_y5m3hunroa7x_0

1

VASP

null

-31.518151

[ [ 0.044398, -0.157518, -0.044398 ], [ 0.037047, -0.094894, -0.037047 ], [ -0.048626, 0.107073, 0.048626 ], [ -0.018708, 0.109197, 0.018708 ], [ -0.026155, 0.047387, 0.026155 ], [ -0.083081, 0.135262, 0.083081 ], [ -0.062192, 0.171172, 0.062192 ], [ 0.009059, -0.005711, -0.009059 ], [ 0.148259, -0.311967, -0.148259 ] ]

[ [ -22.19160821226582, 0.032272904406998225, -0.0015860072045076473 ], [ 0.032272904406998225, -22.466793177073587, -0.032272904406998225 ], [ -0.0015860072045076473, -0.032272904406998225, -22.19160821226582 ] ]

true

null

0.375879

0.148801

null

CO_4525534685744798005148447

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6891957510548552354261374294464457624695663686543954005871386495107279743541871290044058305591785738204630267804335957428875405026642653434125353770794519

[ [ 1.8127235, 1.8127235, -1.8127235 ], [ 1.8127235, -1.8127235, 5.4381705 ], [ 16.3145115, -16.3145115, 16.3145115 ] ]

[ [ 0, 0, 0 ], [ 1.81272348, -1.81272348, 1.81272348 ], [ 3.62544696, -3.62544696, 3.62544696 ], [ 5.43817045, -5.43817045, 5.43817045 ], [ 9.06361757, -9.06361757, 9.06361757 ], [ 7.25089393, -7.25089393, 7.25089393 ], [ 10.87634105, -10.87634105, 10.87634105 ], [ 12.68906454, -12.68906454, 12.68906454 ], [ 14.50178802, -14.50178802, 14.50178802 ] ]

[ true, true, true ]

Ag4Pd5

A5B4

[ "Ag", "Pd" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "bcc_697" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1018116625992239651764500

10181166259922396517645000248899202559924031641067100396821462681888904427958688459967322129730531166454266803033040051927492588069168500718596769167471965

2025-04-16T16:54:28

DS_y5m3hunroa7x_0

1

VASP

null

-32.067618

[ [ 0.066108, -0.286423, 0 ], [ 0.076506, -0.079359, 0 ], [ -0.091822, 0.150652, 0 ], [ -0.051445, 0.241893, 0 ], [ -0.05292, 0.26401, 0 ], [ -0.094065, 0.090659, 0 ], [ 0.078773, -0.093963, 0 ], [ 0.068867, -0.287468, 0 ] ]

[ [ -1.37385012708959, -0.024631992859989064, 0 ], [ -0.024631992859989064, -1.464639101883379, 0 ], [ 0, 0, -1.232563701814737 ] ]

true

null

0.295602

0.205755

null

CO_3696554830184059577131361

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[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, -2.02475 ], [ 4.0495, 0, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 6.07425, -2.02475, 0 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_351" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

Datasets:

colabfit
/

AgPd_NPJ_2021

Cite this dataset
Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. AgPd NPJ 2021. ColabFit, 2023. https://doi.org/10.60732/b0e39006

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 Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. AgPd NPJ 2021. ColabFit, 2023. https://doi.org/10.60732/b0e39006

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
Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. AgPd NPJ 2021. ColabFit, 2023. https://doi.org/10.60732/b0e39006