LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "La", "Mg", "Rh", "Tl" ]

5

A2BCD

LaMg2RhTl

La1 Mg2 Tl1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 5.1212444, 0, 0 ], [ 0, 5.1212444, 0 ], [ 0, 0, 5.33473167 ] ]

agm001620058

[ [ 2.5606222, 2.5606222, 2.667365835 ], [ 0, 0, 0 ], [ 0, 2.5606222, 0 ], [ 2.5606222, 0, 0 ], [ 0, 0, 2.667365835 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]

[ "Tl", "Rh", "Mg", "Mg", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 3.3057775, 0, 0 ], [ 0, 3.3057775, 0 ], [ 0, 0, 3.3285406 ] ]

-19.396133

[ 0, 0, 0, 0, 0 ]

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

-0.000007

4.992359

pbe

true

74f17f9e58cc221d2b377f68bc96f375_123_La1Mg2Tl1Rh1

[ "Au", "Bi", "Ga" ]

4

A2BC

AuBiGa2

Ga2 Bi1 Au1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.55242476, 3.55242476 ], [ 3.55242476, 0, 3.55242476 ], [ 3.55242476, 3.55242476, 0 ] ]

agm002676457

[ [ 0, 0, 0 ], [ 3.55242476, 3.55242476, 3.55242476 ], [ 1.77621238, 1.77621238, 1.77621238 ], [ 5.32863714, 5.32863714, 5.32863714 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]

[ "Au", "Bi", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.5587997, 0, 0 ], [ 0, 4.5587997, 0 ], [ 0, 0, 4.5587997 ] ]

-12.868781

[ 0, 0, 0, 0 ]

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

0

2.167941

pbe

true

ead5cf7f2f120ac81a17d5c2036346a2_225_Ga2Bi1Au1

[ "Mg", "Mn", "Pd", "Sb" ]

8

A4B2CD

Mg2MnPd4Sb

Mg2 Mn1 Sb1 Pd4

4

[ 1, 1, 1 ]

3

[ [ 4.53269624, 0, 0 ], [ 2.26634812, 3.9254301, 0 ], [ 2.26634812, 1.3084767, 7.44006719 ] ]

agm004808038

[ [ 6.79904436, 3.9254301000000003, 5.504196303474433 ], [ 2.26634812, 1.3084767, 1.9358708865255663 ], [ 4.53269624, 2.6169534, 3.720033595 ], [ 0, 0, 0 ], [ 4.532696217336519, 2.616953386915233, 6.462202865471154 ], [ 6.799044337336518, 3.9254300869152328, 2.8278826389342204 ], [ 2.2663481426634813, 1.3084767130847668, 4.612184551065779 ], [ 4.532696262663481, 2.616953413084767, 0.9778643245288461 ] ]

[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Mg", "Mg", "Mn", "Sb", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 5.4939995, 0, 0 ], [ 0, 5.4939995, 0 ], [ 0, 0, 5.7306523 ] ]

-41.556995

[ -0.005, -0.005, 4.021, 0.015, 0.062, 0.137, 0.137, 0.062 ]

[ [ 0, 0, 0.0039993 ], [ 0, 0, -0.0039993 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0033046 ], [ 0, 0, 0.00304573 ], [ 0, 0, -0.00304573 ], [ 0, 0, 0.0033046 ] ]

4.643131

2.957829

pbe

true

51b0542d6308b5dc241a17d568fc9ce4_166_Mg2Mn1Sb1Pd4

[ "N", "O", "Rb", "Sn" ]

5

A2BCD

N2ORbSn

Rb1 Sn1 N2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.60919315, 0, 0 ], [ 0, 4.60919315, 0 ], [ 0, 0, 4.78097891 ] ]

agm001727746

[ [ 0, 0, 2.390489455 ], [ 2.304596575, 2.304596575, 2.390489455 ], [ 0, 0, 0 ], [ 0, 2.304596575, 0 ], [ 2.304596575, 0, 0 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]

[ "O", "Sn", "Rb", "N", "N" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.7390073, 0, 0 ], [ 0, 0.7390073, 0 ], [ 0, 0, 0.8014292 ] ]

-15.870275

[ 0.725, -0.117, 0.042, 0.8, 0.8 ]

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

3.001079

2.324208

pbe

true

c093468aa4ba111ff380664951336842_123_Rb1Sn1N2O1

[ "B", "P", "Rh", "Y", "Yb" ]

8

A2B2C2DE

B2P2Rh2YYb

B2 P2 Rh2 Y1 Yb1

5

[ 1, 1, 1 ]

3

[ [ 3.940370273, 0, 0 ], [ 0, 3.940370273, 0 ], [ 0, 0, 8.256709424 ] ]

oqmd-9759025

[ [ 0, 0, 3.15814 ], [ 1.97019, 1.97019, 5.06904 ], [ 0, 0, 1.2398300000000002 ], [ 1.97019, 1.97019, 7.02807 ], [ 1.97019, 0, 4.11854 ], [ 0, 1.97019, 4.11854 ], [ 0, 0, 6.664130000000001 ], [ 1.97019, 1.97019, 1.6305400000000003 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "B", "B", "P", "P", "Rh", "Rh", "Y", "Yb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.125, 0.125 ]

[ [ 5.2150582, 0, 0 ], [ 0, 5.2150582, 0 ], [ 0, 0, 4.0769586 ] ]

-53.3141

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

[ [ 0, 0, -0.027991 ], [ 0, 0, 0.026903 ], [ 0, 0, 0.04502 ], [ 0, 0, -0.039819 ], [ 0, 0, 0.004135 ], [ 0, 0, 0.004135 ], [ 0, 0, -0.001322 ], [ 0, 0, -0.01106 ] ]

-0.00845

null

pbe

false

ed4a8b87c4c68b1468115b230f80bbde_99_Yb1Y1B2P2Rh2

[ "Er", "Tm", "W" ]

6

ABC

ErTmW

Er2 Tm2 W2

3

[ 1, 1, 1 ]

3

[ [ 3.32903876, 0, 0 ], [ 0, 3.32903876, 0 ], [ 0, 0, 13.36432425 ] ]

agm001054845

[ [ 0, 1.66451938, 7.939130411652743 ], [ 1.66451938, 0, 5.425193838347257 ], [ 1.66451938, 0, 10.745676191547126 ], [ 0, 1.66451938, 2.618648058452872 ], [ 0, 1.66451938, 12.700037683402469 ], [ 1.66451938, 0, 0.6642865665975299 ] ]

[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Er", "Er", "Tm", "Tm", "W", "W" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.1201122, 0, 0 ], [ 0, 3.1201122, 0 ], [ 0, 0, 2.8024485 ] ]

-42.956369

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

[ [ 0, 0, 0.00350858 ], [ 0, 0, -0.00350858 ], [ 0, 0, 0.00011215 ], [ 0, 0, -0.00011215 ], [ 0, 0, -0.02171428 ], [ 0, 0, 0.02171428 ] ]

-0.000006

7.578306

pbe

true

44db491648489ba601a1fc7050ec0e35_129_Er2Tm2W2

[ "Bi", "Ca", "Tl", "Zr" ]

5

A2BCD

BiCa2TlZr

Ca2 Zr1 Tl1 Bi1

4

[ 1, 1, 1 ]

3

[ [ 5.86715745, 0, 0 ], [ 0, 5.57807657, 0 ], [ 0, 0, 5.86715745 ] ]

agm001531880

[ [ 2.933578725, 2.789038285, 2.933578725 ], [ 0, 0, 2.933578725 ], [ 2.933578725, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.789038285, 0 ] ]

[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}]

[ "Tl", "Ca", "Ca", "Bi", "Zr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.8590173, 0, 0 ], [ 0, 2.2887096, 0 ], [ 0, 0, 1.8590173 ] ]

-17.638051

[ -0.003, 0.012, 0.004, -0.006, 0.297 ]

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

0.506887

5.09199

pbe

true

fd016cc259086a9ae7838a9bbb864fc4_123_Ca2Zr1Tl1Bi1

[ "H", "Ni", "Rh", "W" ]

5

A2BCD

HNi2RhW

Ni2 H1 Rh1 W1

4

[ 1, 1, 1 ]

3

[ [ 3.79964267, 0, 0 ], [ 0, 3.75278272, 0 ], [ 0, 0, 3.79964267 ] ]

agm001573363

[ [ 0, 0, 1.899821335 ], [ 1.899821335, 0, 0 ], [ 0, 1.87639136, 0 ], [ 1.899821335, 1.87639136, 1.899821335 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Ni", "Ni", "Rh", "W", "H" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -4.853589, 0, 0 ], [ 0, -7.246808, 0 ], [ 0, 0, -4.853589 ] ]

-34.730765

[ 0.001, 0, 0, 0.001, 0 ]

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

0.002109

7.075054

pbe

true

f59c847602f01578cee71ae718a53a0b_123_Ni2H1Rh1W1

[ "Mg", "Tm", "Zn" ]

7

A3B2C2

Mg3Tm2Zn2

Tm2 Mg3 Zn2

3

[ 1, 1, 1 ]

3

[ [ 3.39477644, 0, 0 ], [ 0, 4.39855928, -0.86562971 ], [ 0, -0.18565157, 10.66473501 ] ]

agm005559713

[ [ 0, 3.5429530561208877, 6.394829206280489 ], [ 0, 0.6699546538791123, 3.4042760937195093 ], [ 1.69738822, 2.509225850589978, 1.1421258832374603 ], [ 1.69738822, 1.7036818594100216, 8.656979416762539 ], [ 0, 0, 0 ], [ 1.69738822, 3.064816464954451, 3.965256802547044 ], [ 1.69738822, 1.1480912450455492, 5.833848497452956 ] ]

[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Tm", "Tm", "Mg", "Mg", "Mg", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.2857142857142857, 0.2857142857142857 ]

[ [ 1.3843253, 0, 0 ], [ 0, 1.562123, -0.04424532 ], [ 0, -0.04424532, 1.3460037 ] ]

-17.505443

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

[ [ 0, 0.00010786, 0.00054805 ], [ 0, -0.00010786, -0.00054805 ], [ 0, -0.00104262, -0.00529789 ], [ 0, 0.00104262, 0.00529789 ], [ 0, 0, 0 ], [ 0, -0.00056502, -0.00287107 ], [ 0, 0.00056502, 0.00287107 ] ]

0.000393

5.82082

pbe

true

dc7441cc089cd3c2fed9ac5e684922de_65_Tm2Mg3Zn2

[ "Ac", "B", "Nd" ]

14

A12BC

AcB12Nd

Ac1 Nd1 B12

3

[ 1, 1, 1 ]

3

[ [ 4.17115319, 0, 0 ], [ 0, 4.17115319, 0 ], [ 0, 0, 8.33597958 ] ]

agm005761435

[ [ 0, 0, 4.16798979 ], [ 0, 0, 0 ], [ 0.8355903088053442, 2.085576595, 2.0627964155682643 ], [ 0.8355903088053442, 2.085576595, 6.273183164431736 ], [ 2.085576595, 2.085576595, 3.323275136351704 ], [ 2.085576595, 2.085576595, 7.513985055495973 ], [ 2.085576595, 0.8355903088053442, 2.0627964155682643 ], [ 2.085576595, 0.8355903088053442, 6.273183164431736 ], [ 2.085576595, 2.085576595, 0.8219945245040274 ], [ 2.085576595, 2.085576595, 5.012704443648297 ], [ 2.085576595, 3.335562881194656, 2.0627964155682643 ], [ 2.085576595, 3.335562881194656, 6.273183164431736 ], [ 3.335562881194656, 2.085576595, 2.0627964155682643 ], [ 3.335562881194656, 2.085576595, 6.273183164431736 ] ]

[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "Ac", "Nd", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.07142857142857142, 0.8571428571428571, 0.07142857142857142 ]

[ [ -0.5043469, 0, 0 ], [ 0, -0.5043469, 0 ], [ 0, 0, -0.03867708 ] ]

-96.104047

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00263749, 0, 0.00295189 ], [ 0.00263749, 0, -0.00295189 ], [ 0, 0, -0.00296227 ], [ 0, 0, -0.00120662 ], [ 0, 0.00263749, 0.00295189 ], [ 0, 0.00263749, -0.00295189 ], [ 0, 0, 0.00120662 ], [ 0, 0, 0.00296227 ], [ 0, -0.00263749, 0.00295189 ], [ 0, -0.00263749, -0.00295189 ], [ -0.00263749, 0, 0.00295189 ], [ -0.00263749, 0, -0.00295189 ] ]

-0.000005

1.266678

pbe

true

07cc86b45c5e55cc29cbad21a0a8a34d_123_Ac1Nd1B12

[ "Ac", "O", "Sn" ]

3

ABC

AcOSn

Ac1 Sn1 O1

3

[ 1, 1, 1 ]

3

[ [ 4.06929816, 0, 0 ], [ -2.03464908, 3.52411558, 0 ], [ 0, 0, 6.24041842 ] ]

agm001279553

[ [ 2.034649100346491, 1.1747051815862815, 3.1207422665414364 ], [ 0, 0, 0.0004516190810554 ], [ -2.0346490851075925e-8, 2.3494103984137187, 3.1192245343775085 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Ac", "Sn", "O" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.13226984, 0, 0 ], [ 0, 0.13226984, 0 ], [ 0, 0, 0.32402295 ] ]

-17.999583

[ 0.04, 0.176, 0.038 ]

[ [ 0, 0, -0.00073451 ], [ 0, 0, -0.00072342 ], [ 0, 0, 0.00145793 ] ]

0.585685

1.88084

pbe

true

746758f1bbfcf92985df1cc767b6e839_187_Ac1Sn1O1

[ "Au", "Be", "Cu" ]

16

A12B3C

Au3BeCu12

Be1 Cu12 Au3

3

[ 1, 1, 1 ]

3

[ [ 3.73044977, 0, 0 ], [ 0, 3.73044878, 0 ], [ 0, 0, 14.88531394 ] ]

agm005892811

[ [ 0, 0, 0 ], [ 1.865224885, 1.86522439, 0 ], [ 1.865224885, 1.86522439, 3.554260335784761 ], [ 1.865224885, 1.86522439, 7.44265697 ], [ 1.865224885, 1.86522439, 11.331053604215239 ], [ 1.865224885, 0, 1.6188142111410135 ], [ 1.865224885, 0, 5.504521069127294 ], [ 1.865224885, 0, 9.380792870872705 ], [ 1.865224885, 0, 13.266499728858987 ], [ 0, 1.86522439, 1.6188142111410135 ], [ 0, 1.86522439, 5.504521069127294 ], [ 0, 1.86522439, 9.380792870872705 ], [ 0, 1.86522439, 13.266499728858987 ], [ 0, 0, 3.572103957017197 ], [ 0, 0, 7.44265697 ], [ 0, 0, 11.313209982982803 ] ]

[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]

[ "Be", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.1875, 0.0625, 0.75 ]

[ [ -8.944747, 0, 0 ], [ 0, -8.944742, 0 ], [ 0, 0, -9.28214 ] ]

-63.025862

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0150089 ], [ 0, 0, 0 ], [ 0, 0, 0.0150089 ], [ 0, 0, -0.02797945 ], [ 0, 0, -0.01575237 ], [ 0, 0, 0.01575237 ], [ 0, 0, 0.02797945 ], [ 0, 0, -0.02797945 ], [ 0, 0, -0.01575237 ], [ 0, 0, 0.01575237 ], [ 0, 0, 0.02797945 ], [ 0, 0, 0.00095701 ], [ 0, 0, 0 ], [ 0, 0, -0.00095701 ] ]

0

4.532026

pbe

true

fd90149656342416f9e2a48d96d7690c_123_Be1Cu12Au3

[ "Ag", "Mg", "O", "P" ]

7

A4BCD

AgMgO4P

Mg1 Ag1 P1 O4

4

[ 1, 1, 1 ]

3

[ [ 5.19384027, -4.3e-7, 0 ], [ 4.3e-7, 5.19384027, 0 ], [ -2.59692035, -2.59691993, 3.86986732 ] ]

agm005049866

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Mg", "Ag", "P", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.34522298, -0.00000398, 0 ], [ 0.00000398, 0.34522298, 0 ], [ 0, 0, 0.6295334 ] ]

-43.888792

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00379939, 0.002422, 0.00149034 ], [ 0.002422, -0.00379939, -0.00149034 ], [ -0.00379939, -0.002422, 0.00149034 ], [ -0.002422, 0.00379939, -0.00149034 ] ]

0

pbe

true

fc113ecdc3891a056fd3e8a9abab089c_82_Mg1Ag1P1O4

[ "B", "Pm", "S" ]

6

ABC

BPmS

Pm2 B2 S2

3

[ 1, 1, 1 ]

3

[ [ 4.00357276, 0, 0 ], [ -2.00178638, 4.4161302, -0.8003063 ], [ 0, -3.7809554, 7.6572234 ] ]

agm001025559

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "S", "S", "B", "B", "Pm", "Pm" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.09531661, 0, 0 ], [ 0, 0.09533658, -0.05817641 ], [ 0, -0.05817598, -0.02723108 ] ]

-36.595932

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

[ [ 0, 0.00179019, 0.00472357 ], [ 0, -0.00179019, -0.00472357 ], [ 0, 0.00235285, -0.00159855 ], [ 0, -0.00235285, 0.00159855 ], [ 0, -0.0027695, 0.00055638 ], [ 0, 0.0027695, -0.00055638 ] ]

0.000001

0.326262

pbe

true

498451a80ca316cb88ba70b4319f7e74_12_Pm2B2S2

[ "As", "Mo", "Sb", "Sc" ]

5

A2BCD

AsMoSb2Sc

Sc1 Sb2 Mo1 As1

4

[ 1, 1, 1 ]

3

[ [ 5.36223207, 0, 0 ], [ 0, 4.70076067, 0 ], [ 0, 0, 5.36223207 ] ]

agm001481582

[ [ 0, 0, 0 ], [ 0, 0, 2.681116035 ], [ 2.681116035, 0, 0 ], [ 0, 2.350380335, 0 ], [ 2.681116035, 2.350380335, 2.681116035 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]

[ "Sc", "Sb", "Sb", "Mo", "As" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.0180464, 0, 0 ], [ 0, 1.3205038, 0 ], [ 0, 0, 2.0180464 ] ]

-24.226454

[ 0, 0, 0, 0.001, 0 ]

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

0.000586

4.433941

pbe

true

3dbadd840ac57eeb725d9c86ce3e44c6_123_Sc1Sb2Mo1As1

[ "O", "Ti", "V" ]

24

A4BC

O4TiV

O16 Ti4 V4

3

[ 1, 1, 1 ]

3

[ [ -1.39075901, 2.2372956, 2.63350355 ], [ -16.49186491, -10.34884463, -0.02318357 ], [ 1.45080174, -2.32090669, 2.73627503 ] ]

mp-1280499

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ti", "Ti", "Ti", "Ti", "V", "V", "V", "V", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2020-04-24 11:57:35

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.31938495, 0.13826628, 0.28501974 ], [ 0.13804133, 0.52455353, -0.30889986 ], [ 0.28477219, -0.30854935, 0.61657548 ] ]

-200.44109

[ -0.004, -0.027, 0.004, 0.027, -1.025, -1.027, 1.025, 1.027, 0.008, 0.011, -0.008, -0.011, -0.06, 0.059, 0.06, -0.06, 0.015, -0.016, -0.015, 0.016, -0.002, 0.003, 0.001, -0.003 ]

[ [ -0.01454625, -0.01868449, -0.02014526 ], [ 0.00519367, 0.00818318, 0.00326176 ], [ 0.03362014, 0.03012732, 0.00400421 ], [ 0.03028172, 0.01596641, 0.00918321 ], [ -0.02566572, -0.02512101, -0.01404286 ], [ 0.00401084, 0.00846115, -0.00156323 ], [ 0.00598769, 0.01261268, 0.00889011 ], [ 0.00455064, 0.01465674, 0.00222212 ], [ 0.02199686, 0.00299476, -0.01513707 ], [ -0.01031667, -0.0055369, 0.0153943 ], [ -0.01978636, -0.0099485, -0.00010558 ], [ -0.01177646, -0.0235862, -0.01145964 ], [ 0.00711608, -0.01516261, 0.00464174 ], [ 0.01112498, -0.00781876, -0.0097941 ], [ -0.01980769, -0.0003001, 0.01555896 ], [ 0.00325743, -0.00676106, -0.00220406 ], [ -0.00666046, -0.00268099, -0.00721778 ], [ -0.00731556, 0.01104196, 0.01343468 ], [ -0.01407905, 0.00454001, -0.0297559 ], [ 0.02475647, 0.01182284, 0.00363817 ], [ 0.00090963, -0.00426094, 0.00903175 ], [ -0.01027335, -0.00073538, 0.01677472 ], [ 0.01335475, -0.00574402, -0.0136742 ], [ -0.02593331, 0.00593392, 0.01906396 ] ]

-0.002

2.347682

pbe

false

f3f17bcbfcb2da5d1bd281852703a314_1_Ti4V4O16

[ "Fe", "Mg", "Pb", "Tc" ]

5

A2BCD

FeMgPb2Tc

Mg1 Fe1 Tc1 Pb2

4

[ 1, 1, 1 ]

3

[ [ 4.99353475, 0, 0 ], [ 0, 4.81134532, 0 ], [ 0, 0, 4.99353475 ] ]

agm001480410

[ [ 0, 0, 2.496767375 ], [ 2.496767375, 0, 0 ], [ 0, 2.40567266, 0 ], [ 2.496767375, 2.40567266, 2.496767375 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Pb", "Pb", "Mg", "Tc", "Fe" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.6487378, 0, 0 ], [ 0, 1.8868577, 0 ], [ 0, 0, 0.6487378 ] ]

-22.802877

[ -0.029, -0.045, -0.025, 3.024, 1.109 ]

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

4.433111

4.901294

pbe

true

22f53dc4b485303b81d07ffdb5ce1699_123_Mg1Fe1Tc1Pb2

[ "F", "Ta" ]

4

A3B

F3Ta

F3 Ta1

2

[ 1, 1, 1 ]

3

[ [ 4.16508935, 0, 0 ], [ 0, 4.16508935, 0 ], [ 0, 0, 4.16508935 ] ]

mp-8338

[ [ 0, 0, 0 ], [ 0, 2.082544675, 0 ], [ 2.082544675, 0, 0 ], [ 0, 0, 2.082544675 ] ]

[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]

[ "Ta", "F", "F", "F" ]

2023-02-11 02:16:09

[ 0.75, 0.25 ]

[ [ -0.14811477, 0, 0 ], [ 0, -0.14811477, 0 ], [ 0, 0, -0.14811477 ] ]

-27.300286

[ 1.544, 0.016, 0.046, -0.005 ]

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

1.601

2.706756

pbe

true

dc05ff64135ad07e6060c2bd4cc537cc_221_Ta1F3

[ "Mg", "Ru", "Yb" ]

10

A2B2C

MgRu2Yb2

Yb4 Mg2 Ru4

3

[ 1, 1, 1 ]

3

[ [ 4.30706334, 0, 0 ], [ 0, 7.03188267, 0 ], [ 0, 0, 7.03188267 ] ]

agm002286002

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[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "Ru", "Ru", "Ru", "Ru", "Mg", "Mg", "Yb", "Yb", "Yb", "Yb" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 5.4934535, 0, 0 ], [ 0, 6.368643, 0 ], [ 0, 0, 6.368643 ] ]

-46.632882

[ 0.614, 0.614, 0.614, 0.614, -0.006, -0.006, 0.229, 0.229, 0.229, 0.229 ]

[ [ 0, 0.00638098, 0.00638098 ], [ 0, -0.00638098, 0.00638098 ], [ 0, -0.00638098, -0.00638098 ], [ 0, 0.00638098, -0.00638098 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00003429, -0.00003429 ], [ 0, 0.00003429, -0.00003429 ], [ 0, -0.00003429, 0.00003429 ], [ 0, 0.00003429, 0.00003429 ] ]

3.434665

39.97352

pbe

true

bae2f071efc84ec92ca1704dee4ca68e_127_Yb4Mg2Ru4

[ "Mn", "Na", "O" ]

63

A40B20C3

Mn20Na3O40

Mn20 Na3 O40

3

[ 1, 1, 1 ]

3

[ [ -0.00196334, -4.21915482, -4.2196361 ], [ 4.21042092, 8.43926437, -4.21863922 ], [ 12.62699866, 0.00369074, 4.22179441 ] ]

mp-761102

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[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Na", "Na", "Na", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-02-14 09:39:06

[ 0.31746031746031744, 0.047619047619047616, 0.6349206349206349 ]

[]

-437.405781

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[]

62.681

2.339051

pbe

true

67158b2b80ecbc92c432787584a681c0_1_Na3Mn20O40

[ "Pd", "Sn" ]

66

A20B13

Pd20Sn13

Pd40 Sn26

2

[ 1, 1, 1 ]

3

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mp-1219223

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2019-01-12 20:15:45

[ 0.6060606060606061, 0.3939393939393939 ]

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-345.482802

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0

7.75988

pbe

true

24018293d769656ebd9150f01a1a9b9a_5_Sn26Pd40

[ "H", "Li", "Mn", "O", "P" ]

52

A13B8C3DE

H8LiMnO13P3

H16 Li2 Mn2 O26 P6

5

[ 1, 1, 1 ]

3

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mp-782660

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2014-02-27 12:36:40

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2014-02-26 19:11:18

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2014-10-23 10:39:03

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2019-07-02 00:26:52

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0

2.839111

pbe

true

8f95399e8133a35e808d8d09e9d94d31_1_Ga50N50

[ "Au", "Br" ]

6

A2B

AuBr2

Au1 Br2

2

[ 1, 1, 1 ]

3

[ [ 4.139076, 2.389696, 6.759082 ], [ -4.139076, 2.389696, 6.759082 ], [ 0, -4.779393, 6.759082 ] ]

oqmd-4462583

[ [ -3.99894575676208e-17, 1.463310174066965e-15, 5.0693 ], [ -1.944286728111273e-16, -3.228502846238132e-15, 10.138619999999994 ], [ 2.06954, 1.194850000000001, 10.983510000000006 ], [ -2.06954, 1.1948500000000015, 10.983510000000006 ], [ 8.5290409108165e-17, -1.7613443853670932e-15, 7.603970000000002 ], [ -1.0381669244700421e-17, -2.389700000000002, 10.983509999999995 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}]

[ "Au", "Au", "Br", "Br", "Br", "Br" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 7.33439, 0, 0 ], [ 0, 7.33438, 0 ], [ 0, 0, 7.33438 ] ]

-12.3532

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

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

null

pbe

true

288d403031d0cb290c2c1760701e709c_227_Au2Br4

[ "Gd", "Mg" ]

24

AB

GdMg

Gd1 Mg1

2

[ 1, 1, 1 ]

3

[ [ 17.931501, 0.000124, 0 ], [ 0.000047, 6.89614, 0 ], [ 0, 0, 5.410186 ] ]

oqmd-3011817

[ [ 17.818650000000012, 0.04819999999999998, 0 ], [ 9.064139999999991, 1.767490000000002, 0 ], [ 0.09857, 3.404779999999997, 0 ], [ 8.852799999999995, 5.1239899999999965, 0 ], [ 2.925680000000004, 5.198580000000001, 0 ], [ 11.890920000000008, 6.869779999999998, 0 ], [ 8.082470000000004, 0.04823000000000001, 2.705090000000001 ], [ 16.836689999999994, 1.7674400000000037, 2.705090000000001 ], [ 7.871130000000007, 3.404729999999996, 2.705090000000001 ], [ 17.04811000000001, 5.124139999999997, 2.705090000000001 ], [ 5.044389999999993, 5.198579999999998, 2.705090000000001 ], [ 14.009640000000005, 6.86978, 2.705090000000001 ], [ 5.987599999999997, 0.07850999999999994, 0 ], [ 3.039249999999992, 1.71562, 0 ], [ 14.867049999999995, 1.7941400000000012, 0 ], [ 5.901590000000007, 3.378220000000003, 0 ], [ 12.004709999999996, 3.456609999999998, 0 ], [ 14.95313, 5.0936299999999965, 0 ], [ 1.9821400000000011, 0.07858999999999995, 2.705090000000001 ], [ 4.930560000000003, 1.7156099999999994, 2.705090000000001 ], [ 11.03367, 1.7939999999999976, 2.705090000000001 ], [ 2.0682099999999917, 3.3780799999999993, 2.705090000000001 ], [ 13.89601, 3.4566000000000003, 2.705090000000001 ], [ 10.947670000000004, 5.093709999999997, 2.705090000000001 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ -0.30162, 0.00603, 0 ], [ 0.00603, 0.46872, 0 ], [ 0, 0, 0.29837 ] ]

-73.7883

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

[ [ -0.007929, 0.003169, 0 ], [ 0.004197, -0.002677, 0 ], [ 0.003113, 0.00208, 0 ], [ -0.007362, -0.002677, 0 ], [ -0.008116, 0.006934, 0 ], [ -0.007743, -0.006818, 0 ], [ 0.007362, 0.002677, 0 ], [ -0.003113, -0.00208, 0 ], [ -0.004197, 0.002677, 0 ], [ 0.007929, -0.003169, 0 ], [ 0.007743, 0.006818, 0 ], [ 0.008116, -0.006934, 0 ], [ -0.00182, 0.002546, 0 ], [ -0.013567, 0.010183, 0 ], [ 0.006942, -0.014467, 0 ], [ 0.006769, 0.013943, 0 ], [ -0.013237, -0.010008, 0 ], [ -0.001374, -0.001877, 0 ], [ 0.001374, 0.001877, 0 ], [ 0.013237, 0.010008, 0 ], [ -0.006769, -0.013943, 0 ], [ -0.006942, 0.014467, 0 ], [ 0.013567, -0.010183, 0 ], [ 0.00182, -0.002546, 0 ] ]

-0.023862

null

pbe

true

ddd6c92af872f6e92a14bdc9d41327ff_57_Gd12Mg12

[ "Ag", "Nb", "O" ]

10

A2B2C

AgNb2O2

Ag1 Nb2 O2

3

[ 1, 1, 1 ]

3

[ [ -3.311957298, 3.698575605, 2.671471972 ], [ 3.311957298, -3.698575605, 2.671471972 ], [ 3.311957298, 3.698575605, -2.671471972 ] ]

oqmd-6350093

[ [ 6.261847399471832e-17, 5.733465512749264e-17, 2.47396 ], [ 2.0390016329975408e-16, -9.386466252640501e-18, 5.14543 ], [ 2.25466, -1.41888, 1.05786 ], [ 1.0572999999999997, 2.2797, 1.05786 ], [ -1.0573, 5.11745, 1.05786 ], [ 4.36926, 1.4188799999999993, 1.0578599999999998 ], [ -0.9153100000000002, 2.9433, 1.6552100000000003 ], [ 2.3966499999999997, 0.7552699999999994, 1.6552100000000003 ], [ 4.22727, -0.7552700000000007, 1.6552100000000003 ], [ 0.91531, 4.453849999999999, 1.65521 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Ag", "Ag", "Nb", "Nb", "Nb", "Nb", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 18.30090698, 0, 0 ], [ 0, 31.41631875, 0 ], [ 0, 0, 54.97651841 ] ]

-76.5172

[ 0, 0.001, 0.007, 0.007, 0.007, 0.007, 0, 0.001, 0, 0.001 ]

[ [ 0, 0, -0.031767 ], [ 0, 0, -0.031767 ], [ -0.011374, 0.023737, -0.00928 ], [ 0.011374, 0.023737, -0.00928 ], [ -0.011374, -0.023737, -0.00928 ], [ 0.011374, -0.023737, -0.00928 ], [ 0.034701, 0.012098, 0.025163 ], [ 0.034701, -0.012098, 0.025163 ], [ -0.034701, 0.012098, 0.025163 ], [ -0.034701, -0.012098, 0.025163 ] ]

0.044887

null

pbe

true

35b4eebf53b350e7982cf199bf80c39a_45_Nb4Ag2O4

[ "B", "Dy", "Ni" ]

24

A4BC

B4DyNi

B4 Dy1 Ni1

3

[ 1, 1, 1 ]

3

[ [ -3.763345, -3.763345, -4.254281 ], [ -3.763345, 3.763345, 4.254281 ], [ 3.763345, 3.763345, -4.254281 ] ]

oqmd-2023455

[ [ -2.0731100000000025, 0.8391799999999997, -1.2806029821392987e-16 ], [ -5.453579999999998, 0.8391799999999997, -1.7037995751414226e-17 ], [ -2.00539, 2.00539, 1.2993900000000012 ], [ -1.75795, -1.75795, -2.954889999999997 ], [ -0.8391799999999996, 2.0731100000000025, 6.193378206053604e-17 ], [ -2.9241600000000005, -1.690229999999998, -4.254279999999999 ], [ -2.00539, 2.0053900000000007, -1.2993900000000016 ], [ -1.7579499999999997, -1.7579499999999997, -5.553669999999999 ], [ 1.75795, 1.75795, -2.9548899999999976 ], [ -1.7579499999999997, 1.75795, -2.9548899999999976 ], [ -2.9241600000000005, 1.690229999999998, -4.254279999999999 ], [ -0.8391799999999998, 5.453579999999998, -6.193378206053604e-17 ], [ 1.7579499999999997, 1.7579499999999997, -5.55367 ], [ -1.7579499999999997, 1.75795, -5.553669999999999 ], [ 1.690229999999998, 2.9241600000000005, -4.254279999999999 ], [ -1.690229999999998, 2.9241600000000005, -4.254279999999999 ], [ -2.1801216751028966e-17, -2.1801216751028966e-17, -1.7257600000000035 ], [ -3.763339999999997, 3.6160732646118455e-15, -2.1271399999999994 ], [ -3.5408782635915488e-15, 3.763339999999997, -2.1271399999999994 ], [ -1.4785991212796887e-16, -1.4785991212796887e-16, -6.782800000000002 ], [ -3.76334, 2.0413500000000027, -1.1039102001356028e-16 ], [ -2.0413500000000027, 3.76334, -2.3545882206778636e-17 ], [ -1.7219999999999973, -3.029487962490044e-16, -4.254279999999999 ], [ 3.164135397482515e-16, 1.7219999999999973, -4.254279999999999 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]

[ "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "Dy", "Dy", "Dy", "Dy", "Ni", "Ni", "Ni", "Ni" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 6.71088, 0, 0 ], [ 0, 6.71088, 0 ], [ 0, 0, 6.61722 ] ]

-161.431

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

[ [ 0.036752, -0.013379, 0 ], [ -0.036752, -0.013379, 0 ], [ 0.005131, -0.005131, 0.022129 ], [ -0.005131, -0.005131, 0.022129 ], [ 0.013379, -0.036752, 0 ], [ -0.013379, -0.036752, 0 ], [ 0.005131, -0.005131, -0.022129 ], [ -0.005131, -0.005131, -0.022129 ], [ 0.005131, 0.005131, 0.022129 ], [ -0.005131, 0.005131, 0.022129 ], [ -0.013379, 0.036752, 0 ], [ 0.013379, 0.036752, 0 ], [ 0.005131, 0.005131, -0.022129 ], [ -0.005131, 0.005131, -0.022129 ], [ 0.036752, 0.013379, 0 ], [ -0.036752, 0.013379, 0 ], [ 0, 0, -0.012445 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.012445 ], [ 0, 0.049948, 0 ], [ -0.049948, 0, 0 ], [ 0.049948, 0, 0 ], [ 0, -0.049948, 0 ] ]

-0.00109

null

pbe

true

31c2665fd77248ce510de8a57a37811c_139_Dy4Ni4B16

[ "C", "Ta", "Tc" ]

5

A3BC

CTaTc3

C1 Ta1 Tc3

3

[ 1, 1, 1 ]

3

[ [ 4.093025101, 0, 0 ], [ 0, 4.093025101, 0 ], [ 0, 0, 4.093025101 ] ]

oqmd-5540268

[ [ 0, 0, 0 ], [ 2.046509999999999, 2.046509999999999, 2.046509999999999 ], [ 2.046509999999999, 0, 0 ], [ 0, 2.046509999999999, 0 ], [ 0, 0, 2.046509999999999 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]

[ "C", "Ta", "Tc", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.6 ]

[ [ 3.527516, 0, 0 ], [ 0, 3.527516, 0 ], [ 0, 0, 3.527516 ] ]

-52.793

[ 0, 0.001, -0.001, -0.002, -0.002 ]

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

0.006898

null

pbe

true

a0d0b3d7fe0868c2ece6b2e95526721a_221_Ta1Tc3C1

[ "Co", "Dy", "S" ]

10

A3BC

CoDy3S

Co1 Dy3 S1

3

[ 1, 1, 1 ]

3

[ [ -3.485006157, 3.485006157, 5.123080961 ], [ 3.485006157, -3.485006157, 5.123080961 ], [ 3.485006157, 3.485006157, -5.123080961 ] ]

oqmd-6290329

[ [ 0, 0, 0 ], [ 6.410476594554621e-17, -6.410476594554621e-17, 5.123080000000001 ], [ 3.2052382972773105e-17, -3.2052382972773105e-17, 2.5615400000000004 ], [ -1.1159350545574214e-16, 1.1159350545574214e-16, 7.684620000000002 ], [ -1.1124099999999997, 2.37259, 5.123080000000002 ], [ 1.11241, 2.37259, 2.1127562204711284e-16 ], [ 2.3725900000000006, 1.1124099999999997, 5.123080000000001 ], [ 4.597419999999999, 1.1124099999999992, 1.859678763990199e-15 ], [ 1.968015742680044e-16, 3.485009999999999, 2.5615400000000013 ], [ 3.4850099999999995, -2.472876355820582e-16, 2.561540000000002 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Co", "Co", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "S", "S" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 0.66001253, 0, 0 ], [ 0, 0.66001253, 0 ], [ 0, 0, -2.61292127 ] ]

-54.9372

[ 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.006385, -0.006385, 0 ], [ 0.006385, -0.006385, 0 ], [ -0.006385, 0.006385, 0 ], [ 0.006385, 0.006385, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.007012

null

pbe

true

7444f8325014137f96abee13d94c033e_140_Dy6Co2S2

[ "Al", "S" ]

30

A3B2

Al2S3

Al12 S18

2

[ 1, 1, 1 ]

3

[ [ 7.35629857, 0.14642199, 0.00429285 ], [ -3.53451259, 5.8455853, -0.4626931 ], [ -0.21120642, -1.08971485, 22.01931311 ] ]

mp-699208

[ [ 3.470928312051761, -0.03792175362039263, 18.408123577033276 ], [ 3.1830304561427516, 0.33520050629187476, 6.303059468623225 ], [ 3.103198039452415, 3.166981960946384, 15.81947733733698 ], [ -2.052655719399761, 3.264460028862069, 19.26687086946054 ], [ 3.5775433857572505, -0.32651575214830314, 10.191839946145345 ], [ 0.790468095650811, 2.7097205636656145, 16.87367976062792 ], [ -2.3040312427304297, 3.794510515003082, 6.81169769570716 ], [ 1.9924402546582944, 4.857853241018143, 5.487448425982295 ], [ 0.027016960684018487, 0.5999573161705128, 17.982283123488756 ], [ -1.0261251602771926, 3.3612293645957223, -0.014170545298020754 ], [ -1.4705829673020328, 4.802670336985912, 14.312342371475399 ], [ 2.231845341020729, 3.1280174895926676, 8.499265741560821 ], [ 5.028202933384837, 1.7432375115412726, 7.5107321554570845 ], [ -0.421803240756862, 4.708800434036225, 7.643184256420287 ], [ 4.017598664442638, 4.312784543896074, 17.606237522308735 ], [ -2.7019843289201204, 3.7019432867063182, 21.327889302672567 ], [ 0.21009760801263286, 4.975061223345108, 15.804490074629335 ], [ 1.621711618392617, 2.017518787135129, 6.56851674236136 ], [ 0.5038518135534191, 2.2821207985243066, 0.7803559377186233 ], [ 3.0230950004599246, 0.23312120396322467, 13.281374013646596 ], [ 4.225415375121099, 3.5910311954773304, 13.957654042265991 ], [ 0.1559210668591858, 3.8207086074917926, 18.962329594164007 ], [ 1.436687171449498, 3.949125612990995, 10.422258693981334 ], [ 1.8915075919230704, 1.2915806120453543, 19.111364574225593 ], [ -1.8689034513097862, 4.375216830853283, 4.660833783152563 ], [ 4.139153337018237, 1.9753038462723755, 9.40772207965896 ], [ 3.214857835009834, 4.981715127815621, 7.517346244706533 ], [ 5.388124052618261, 1.1053869942133208, 19.102522178754423 ], [ 1.8792787521488978, 0.23815476451605677, 11.519245205737136 ], [ 3.5694446130546513, 4.954450824558539, 3.8762491155287178 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2019-01-11 11:37:00

[ 0.4, 0.6 ]

[ [ -0.01348166, 0.43684367, -0.15362582 ], [ 0.4368436, -0.61721411, 0.16448073 ], [ -0.15362589, 0.16448072, 0.3588416 ] ]

-136.193016

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

[ [ -0.03452851, 0.06364078, 0.04090741 ], [ 0.05148743, 0.02663757, -0.03603426 ], [ -0.01389223, 0.01870712, 0.03597232 ], [ 0.03179273, -0.04819991, -0.04218501 ], [ 0.03500802, -0.05944507, -0.06199195 ], [ 0.01132456, 0.01770819, -0.04802173 ], [ -0.06485276, -0.00176985, 0.00541336 ], [ -0.00690085, -0.17353964, 0.04388756 ], [ 0.05294812, -0.04500316, 0.0302699 ], [ 0.12110887, -0.06229266, 0.15227973 ], [ 0.01337317, 0.00129287, 0.08538406 ], [ 0.01030921, 0.0147392, -0.01461172 ], [ 0.02449023, -0.01199335, -0.07816 ], [ 0.00731809, 0.04186394, 0.10264247 ], [ 0.0815135, 0.00317067, -0.07533904 ], [ -0.05316546, 0.05251603, -0.00199166 ], [ -0.04865556, -0.0137729, -0.1017931 ], [ 0.05622492, 0.06945253, -0.03176742 ], [ -0.16754929, 0.10702724, 0.02199276 ], [ -0.03538102, 0.1043585, -0.09214925 ], [ 0.01335742, 0.0208931, -0.04276743 ], [ 0.00946155, -0.06885659, 0.00448125 ], [ -0.10557123, 0.02669644, -0.01269791 ], [ 0.05251904, -0.07970192, -0.00448337 ], [ 0.03093293, 0.0276665, -0.02083843 ], [ -0.06183601, -0.00999945, 0.04841329 ], [ 0.02135042, -0.00528293, -0.01058322 ], [ 0.02134467, -0.01886854, -0.0116161 ], [ -0.07589916, 0.0274897, 0.09978154 ], [ 0.02236719, -0.02513439, 0.01560591 ] ]

0

1.079609

pbe

true

bd94f79c1c4a9a8da3eef5994b5e916e_1_Al12S18

[ "N", "Pm", "Y" ]

6

A3B2C

N3Pm2Y

N3 Pm2 Y1

3

[ 1, 1, 1 ]

3

[ [ 3.552247847, 0, 0 ], [ -1.776123924, 3.076336876, 0 ], [ 0, 0, 8.704408376 ] ]

oqmd-6617424

[ [ 0, 0, 0 ], [ -1.0038797126204248e-16, 2.0508900000000003, 2.95985 ], [ 1.77612, 1.0254500000000002, 5.74456 ], [ 1.77612, 1.0254500000000002, 1.4806999999999997 ], [ -1.0038797126204248e-16, 2.0508900000000003, 7.22371 ], [ 0, 0, 4.3522 ] ]

[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "N", "N", "N", "Pm", "Pm", "Y" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 22.56643685, 0, 0 ], [ 0, 22.56643685, 0 ], [ 0, 0, 23.15757006 ] ]

-50.0082

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

[ [ 0, 0, 0 ], [ 0, 0, -0.004332 ], [ 0, 0, 0.004332 ], [ 0, 0, -0.006159 ], [ 0, 0, 0.006159 ], [ 0, 0, 0 ] ]

0.001403

null

pbe

true

093d7f5f1fd5cf4a2cc631170f5c1833_164_Pm2Y1N3

[ "B", "Mn", "Tc", "W" ]

4

ABCD

BMnTcW

B1 Mn1 Tc1 W1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.908975, 2.908975 ], [ 2.908975, 0, 2.908975 ], [ 2.908975, 2.908975, 0 ] ]

oqmd-3185971

[ [ 0, 0, 0 ], [ 4.363469999999999, 4.363469999999999, 4.363469999999999 ], [ 1.4544899999999996, 1.4544899999999996, 1.4544899999999996 ], [ 2.9089799999999992, 2.9089799999999992, 2.9089799999999992 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]

[ "B", "Mn", "Tc", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.33695, 0, 0 ], [ 0, 7.33695, 0 ], [ 0, 0, 7.33695 ] ]

-37.6832

[ 0, 0, 0, 0 ]

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

0.875038

null

pbe

false

cb94df9b6afc337df4d2b9a3e0e0999a_216_Mn1Tc1B1W1

[ "Ba", "N", "O", "W" ]

30

A2BCD

BaN2OW

Ba1 N2 O1 W1

4

[ 1, 1, 1 ]

3

[ [ 14.312501404, 0, 0 ], [ 0, 2.916965705, 5.088808571 ], [ 0, -2.916965705, 5.088808571 ] ]

oqmd-7888340

[ [ 5.05094, 2.671760843419626e-17, 3.4303799999999995 ], [ 9.26156, 2.671760843419626e-17, 3.4303799999999995 ], [ 2.09821, -3.7791988661604394e-18, 6.83713 ], [ 12.21429, -3.7791988661604394e-18, 6.83713 ], [ 7.15625, -1.6389488827968199e-16, 10.135799999999998 ], [ 0, 1.947063988192819e-16, 10.15594 ], [ 2.39448, 2.5973274070534458e-17, 1.61636 ], [ 11.91802, 2.5973274070534458e-17, 1.61636 ], [ 2.42698, 1.4427899999999998, 4.186399999999999 ], [ 11.88552, 1.4427899999999998, 4.186399999999999 ], [ 4.7499, 1.47883, 5.88821 ], [ 9.5626, 1.47883, 5.88821 ], [ 2.42698, -1.44279, 4.1864 ], [ 11.88552, -1.44279, 4.1864 ], [ 4.73238, 8.411014498710772e-17, 8.38831 ], [ 9.58012, 8.411014498710772e-17, 8.38831 ], [ 4.7499, -1.47883, 5.88821 ], [ 9.5626, -1.47883, 5.88821 ], [ 0, 1.29655, 2.61485 ], [ 0, -1.29655, 2.61485 ], [ 0, -8.6727886293201e-17, 4.88071 ], [ 7.15625, -7.401859732091864e-17, 5.21847 ], [ 7.15625, 1.2950799999999996, 7.483669999999999 ], [ 7.15625, -1.2950799999999996, 7.483669999999999 ], [ 3.5879599999999994, -3.2440559174237933e-19, 0.17918 ], [ 10.72454, -3.2440559174237933e-19, 0.17918 ], [ 1.5072799999999995, 1.978221846218853e-17, 3.46185 ], [ 12.80522, 1.978221846218853e-17, 3.46185 ], [ 5.64726, 2.4092898900367377e-17, 6.801589999999999 ], [ 8.66524, 2.4092898900367377e-17, 6.801589999999999 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "W", "W", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 36.96774317, 0, 0 ], [ 0, 37.00123914, 0 ], [ 0, 0, 36.6214778 ] ]

-258.427

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

[ [ -0.004071, 0, 0.014773 ], [ 0.004071, 0, 0.014773 ], [ -0.012943, 0, 0.022326 ], [ 0.012943, 0, 0.022326 ], [ 0, 0, 0.001518 ], [ 0, 0, -0.001744 ], [ 0.022266, 0, 0.006904 ], [ -0.022266, 0, 0.006904 ], [ -0.006769, 0.004391, -0.006482 ], [ 0.006769, 0.004391, -0.006482 ], [ 0.007412, 0.001719, 0.009507 ], [ -0.007412, 0.001719, 0.009507 ], [ -0.006769, -0.004391, -0.006482 ], [ 0.006769, -0.004391, -0.006482 ], [ -0.001732, 0, 0.003962 ], [ 0.001732, 0, 0.003962 ], [ 0.007412, -0.001719, 0.009507 ], [ -0.007412, -0.001719, 0.009507 ], [ 0, -0.005308, -0.007816 ], [ 0, 0.005308, -0.007816 ], [ 0, 0, -0.006529 ], [ 0, 0, -0.005484 ], [ 0, 0.003428, -0.024422 ], [ 0, -0.003428, -0.024422 ], [ -0.036518, 0, -0.01382 ], [ 0.036518, 0, -0.01382 ], [ 0.063329, 0, 0.029858 ], [ -0.063329, 0, 0.029858 ], [ -0.01369, 0, -0.031696 ], [ 0.01369, 0, -0.031696 ] ]

0.004796

null

pbe

false

4c73b8c781405429daf06edd5e36e367_38_Ba6W6N12O6

[ "Bi", "Nd", "O", "Se" ]

10

A2BCD

BiNdOSe2

Bi1 Nd1 O1 Se2

4

[ 1, 1, 1 ]

3

[ [ 4.094521554, 0, 0 ], [ 0, 4.094521554, 0 ], [ 0, 0, 14.828657367 ] ]

oqmd-7844640

[ [ 0, 2.04726, 2.0131299999999994 ], [ 2.04726, 0, 12.81553 ], [ 2.04726, 0, 6.235359999999999 ], [ 0, 2.04726, 8.593299999999997 ], [ 0, 0, 7.414329999999999 ], [ 2.04726, 2.04726, 7.414329999999999 ], [ 2.04726, 0, 1.46003 ], [ 0, 2.04726, 4.6733 ], [ 2.04726, 0, 10.15536 ], [ 0, 2.04726, 13.368629999999996 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Bi", "Bi", "Nd", "Nd", "O", "O", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 7.77025451, 0, 0 ], [ 0, 7.77025451, 0 ], [ 0, 0, 8.78118396 ] ]

-58.1472

[ 0, 0, 0, 0, 0, 0, 0.001, 0, 0, 0.001 ]

[ [ 0, 0, -0.019682 ], [ 0, 0, 0.019682 ], [ 0, 0, 0.012519 ], [ 0, 0, -0.012519 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.000746 ], [ 0, 0, 0.039854 ], [ 0, 0, -0.039854 ], [ 0, 0, -0.000746 ] ]

-0.017818

null

pbe

true

1f4c7c121f88b00f822553468bfe4384_129_Nd2Bi2Se4O2

[ "Gd", "N", "O", "Ta" ]

20

A2BCD

GdN2OTa

Gd1 N2 O1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 7.907340822, 0, 0 ], [ 0, 5.53326273, 0 ], [ 0, 0, 5.700216339 ] ]

oqmd-8141124

[ [ 0, 1.37328, 0.32603 ], [ 3.9536699999999994, 4.15251, 2.5727400000000005 ], [ 0, 4.15998, 3.17614 ], [ 3.9536699999999994, 1.38075, 5.42285 ], [ 3.9536699999999994, 4.6, 0.14046 ], [ 1.60877, 5.22505, 1.73847 ], [ 6.298569999999999, 5.22505, 1.73847 ], [ 0, 1.94318, 2.63824 ], [ 3.9536699999999994, 0.93326, 2.99057 ], [ 1.60877, 0.30821000000000004, 4.58858 ], [ 6.298569999999999, 0.30821000000000004, 4.58858 ], [ 0, 3.59008, 5.48835 ], [ 2.36389, 2.44287, 1.06845 ], [ 5.543449999999999, 2.44287, 1.06845 ], [ 2.36389, 3.09039, 3.91856 ], [ 5.543449999999999, 3.09039, 3.91856 ], [ 1.9365999999999997, 4.22913, 0.05566999999999999 ], [ 5.970739999999999, 4.22913, 0.05566999999999999 ], [ 1.9365999999999997, 1.30413, 2.90578 ], [ 5.970739999999999, 1.30413, 2.90578 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]

[ "Gd", "Gd", "Gd", "Gd", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "Ta", "Ta", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 42.45097031, 0, 0 ], [ 0, 42.54248688, 0 ], [ 0, 0, 41.86468541 ] ]

-191.585

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

[ [ 0, -0.014606, 0.010249 ], [ 0, 0.013816, -0.010987 ], [ 0, 0.014606, 0.010249 ], [ 0, -0.013816, -0.010987 ], [ 0, -0.010423, 0.00375 ], [ 0.019786, -0.003859, -0.011685 ], [ -0.019786, -0.003859, -0.011685 ], [ 0, -0.012462, 0.002712 ], [ 0, 0.010423, 0.00375 ], [ 0.019786, 0.003859, -0.011685 ], [ -0.019786, 0.003859, -0.011685 ], [ 0, 0.012462, 0.002712 ], [ 0.005375, -0.023318, -0.014867 ], [ -0.005375, -0.023318, -0.014867 ], [ 0.005375, 0.023318, -0.014867 ], [ -0.005375, 0.023318, -0.014867 ], [ -0.048539, 0.029718, 0.02369 ], [ 0.048539, 0.029718, 0.02369 ], [ -0.048539, -0.029718, 0.02369 ], [ 0.048539, -0.029718, 0.02369 ] ]

0.00238

null

pbe

true

413a400c6fee0dddb13d70127104107c_26_Gd4Ta4N8O4

[ "Ni", "Rb", "S", "V" ]

12

A3BCD

NiRbS3V

Ni1 Rb1 S3 V1

4

[ 1, 1, 1 ]

3

[ [ 1.752104979, -7.529081729, 0 ], [ 1.752104979, 7.529081729, 0 ], [ 0, 0, 9.199929048 ] ]

oqmd-8984952

[ [ 1.7521000000000002, -7.118680000000001, 2.29998 ], [ 1.7521, 7.11868, 6.89995 ], [ 1.7521, 3.824110000000001, 2.29998 ], [ 1.7521, -3.824110000000001, 6.89995 ], [ 1.7521, -5.90684, 0.46733 ], [ 1.7521, -0.9471900000000006, 2.29998 ], [ 1.7521, -5.90684, 4.13264 ], [ 1.7520999999999998, 5.906839999999999, 5.06729 ], [ 1.7521, 0.9471900000000004, 6.89995 ], [ 1.7520999999999998, 5.906839999999999, 8.7326 ], [ 1.7521, 1.6996151666653414e-16, 0 ], [ 1.7521, 1.6996151666653414e-16, 4.59996 ] ]

[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ni", "Ni", "Rb", "Rb", "S", "S", "S", "S", "S", "S", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ -0.62085155, 0, 0 ], [ 0, -2.30168623, 0 ], [ 0, 0, -3.92633622 ] ]

-65.8049

[ -0.505, -0.504, -0.002, -0.002, -0.1, -0.09, -0.1, -0.1, -0.089, -0.1, 1.199, 1.197 ]

[ [ 0, -0.021268, 0 ], [ 0, 0.021268, 0 ], [ 0, -0.092529, 0 ], [ 0, 0.092529, 0 ], [ 0, -0.160129, 0.029893 ], [ 0, 0.113579, 0 ], [ 0, -0.160129, -0.029893 ], [ 0, 0.160129, 0.029893 ], [ 0, -0.113579, 0 ], [ 0, 0.160129, -0.029893 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.683583

null

pbe

false

c9e32e52dbb5543066cc1bc1b05761b5_63_Rb2V2Ni2S6

[ "Hg", "Na", "Ru", "S" ]

9

A4B3CD

Hg3NaRuS4

Hg3 Na1 Ru1 S4

4

[ 1, 1, 1 ]

3

[ [ 6.19681997, 0, 0 ], [ 0, 6.19681997, 0 ], [ 0, 0, 6.19681997 ] ]

oqmd-6601282

[ [ 3.09841, 3.09841, 0 ], [ 3.09841, 0, 3.09841 ], [ 0, 3.09841, 3.09841 ], [ 0, 0, 0 ], [ 3.09841, 3.09841, 3.09841 ], [ 1.6200499999999998, 1.6200499999999998, 1.6200499999999998 ], [ 4.57677, 4.57677, 1.6200499999999998 ], [ 4.57677, 1.6200499999999998, 4.57677 ], [ 1.6200499999999998, 4.57677, 4.57677 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Hg", "Hg", "Hg", "Na", "Ru", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.1111111111111111, 0.1111111111111111, 0.4444444444444444 ]

[ [ 4.50673058, 0, 0 ], [ 0, 4.50673058, 0 ], [ 0, 0, 4.50673058 ] ]

-27.3943

[ 0.013, 0.015, 0.02, 0.012, 2.323, 0.088, 0.096, 0.097, 0.094 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00997, -0.00997, -0.00997 ], [ 0.00997, 0.00997, -0.00997 ], [ 0.00997, -0.00997, 0.00997 ], [ -0.00997, 0.00997, 0.00997 ] ]

3.29195

null

pbe

false

ae98f3b75829ac2e4ef78057b147a9f0_215_Na1Hg3Ru1S4

[ "Li", "Lu", "O", "P" ]

8

ABCD

LiLuOP

Li1 Lu1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.450445855, 0, 0 ], [ 0, 7.142252041, 0 ], [ 0, 0, 5.613296553 ] ]

oqmd-5198591

[ [ 0, 3.0112199999999985, 0.27104 ], [ 0, 4.131039999999996, 3.07769 ], [ 1.725219999999999, 1.411980000000003, 2.3331700000000017 ], [ 1.725219999999999, 5.73028, 5.139820000000002 ], [ 0, 2.5108200000000016, 2.138090000000001 ], [ 0, 4.63144, 4.944740000000001 ], [ 1.725219999999999, 5.858730000000002, 2.296750000000001 ], [ 1.725219999999999, 1.2835299999999998, 5.1034000000000015 ] ]

[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Li", "Li", "Lu", "Lu", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.15923456, 0, 0 ], [ 0, 56.18377376, 0 ], [ 0, 0, 18.28406249 ] ]

-47.3719

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

[ [ 0, 0.043062, -0.003888 ], [ 0, -0.043062, -0.003888 ], [ 0, 0.011618, 0.006601 ], [ 0, -0.011618, 0.006601 ], [ 0, -0.009146, 0.020685 ], [ 0, 0.009146, 0.020685 ], [ 0, 0.001212, -0.023397 ], [ 0, -0.001212, -0.023397 ] ]

0.00158

null

pbe

true

3efde52a3ea018a357269d0901b6ae79_26_Li2Lu2P2O2

[ "O", "Pb", "Pt", "Te" ]

10

A6B2CD

O6Pb2PtTe

O6 Pb2 Pt1 Te1

4

[ 1, 1, 1 ]

3

[ [ -2.897069069, 2.897069069, 4.106773544 ], [ 2.897069069, -2.897069069, 4.106773544 ], [ 2.897069069, 2.897069069, -4.106773544 ] ]

oqmd-8698175

[ [ 2.433756238909925e-17, -2.433756238909925e-17, 2.03979 ], [ -1.4569099999999997, 1.4569099999999997, 4.10677 ], [ 1.45691, -1.45691, 4.10677 ], [ -2.4395123508060356e-17, 2.4395123508060356e-17, 6.173759999999999 ], [ 1.44016, 1.44016, -2.1753762997173971e-16 ], [ 1.45691, 1.4569099999999997, 4.10677 ], [ 7.487395254773649e-17, 2.8970699999999994, 2.05339 ], [ 2.8970699999999994, 7.487395254773649e-17, 2.05339 ], [ 0, 0, 0 ], [ 5.4000917795235474e-17, -5.4000917795235474e-17, 4.10677 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "O", "O", "O", "O", "O", "O", "Pb", "Pb", "Pt", "Te" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 50.13187405, 0, 0 ], [ 0, 50.13187405, 0 ], [ 0, 0, 45.81586278 ] ]

-54.046

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

[ [ 0, 0, -0.009948 ], [ -0.0171, 0.0171, 0 ], [ 0.0171, -0.0171, 0 ], [ 0, 0, 0.009948 ], [ -0.0171, -0.0171, 0 ], [ 0.0171, 0.0171, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.003077

null

pbe

true

8477bc72293d30191df24cfb5bd3a19e_225_Te1Pt1Pb2O6

[ "As", "Hf", "Pt" ]

4

A2BC

AsHfPt2

As1 Hf1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.241572, 3.241572 ], [ 3.241572, 0, 3.241572 ], [ 3.241572, 3.241572, 0 ] ]

oqmd-2330768

[ [ 3.241570000000003, 3.241570000000003, 3.241570000000003 ], [ 1.6207900000000013, 1.6207900000000013, 1.6207900000000013 ], [ 0, 0, 0 ], [ 4.862359999999998, 4.862359999999998, 4.862359999999998 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "As", "Hf", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 21.02552, 0, 0 ], [ 0, 21.02552, 0 ], [ 0, 0, 21.02552 ] ]

-28.9065

[ 0, 0, 0, 0.001 ]

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

-0.001983

null

pbe

true

423b36339b278b9aae9013d224b19460_216_Hf1As1Pt2

[ "Ca", "P", "Pb" ]

5

A2B2C

CaP2Pb2

Ca1 P2 Pb2

3

[ 1, 1, 1 ]

3

[ [ 2.062797285, 1.190956568, 9.493217756 ], [ -2.062797285, 1.190956568, 9.493217756 ], [ 0, -2.381913136, 9.493217756 ] ]

oqmd-7763422

[ [ 0, 0, 0 ], [ 2.4894112679475737e-17, 2.4320277663102948e-17, 11.2377 ], [ 1.056212980443153e-16, 8.804833949194499e-17, 17.24195 ], [ -2.734648990134738e-17, 3.773314269135192e-18, 6.2957600000000005 ], [ -7.115460346898767e-17, 6.619442718651288e-17, 22.18389 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]

[ "Ca", "P", "P", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 1.01096271, 0, 0 ], [ 0, 1.01096271, 0 ], [ 0, 0, 1.56397615 ] ]

-22.6774

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.001319 ], [ 0, 0, -0.001319 ], [ 0, 0, 0.029979 ], [ 0, 0, -0.029979 ] ]

null

pbe

false

f29acb46d80092113106c99d65e19bdf_166_Ca1P2Pb2

[ "Gd", "Sc", "Zn" ]

3

ABC

GdScZn

Gd1 Sc1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.397882, 3.397882 ], [ 3.397882, 0, 3.397882 ], [ 3.397882, 3.397882, 0 ] ]

oqmd-4361027

[ [ 1.6989399999999977, 1.6989399999999977, 1.6989399999999977 ], [ 5.096829999999997, 5.096829999999997, 5.096829999999997 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Gd", "Sc", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.74843, 0, 0 ], [ 0, 5.74843, 0 ], [ 0, 0, 5.74843 ] ]

-12.1296

[ 0, 0, 0 ]

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

-0.001792

null

pbe

true

4985dcf1ff1705bd4fb303eda44a24f3_216_Gd1Sc1Zn1

[ "Ag", "Ba", "S", "Y" ]

12

A3BCD

AgBaS3Y

Ag1 Ba1 S3 Y1

4

[ 1, 1, 1 ]

3

[ [ 4.139097428, 0, 0 ], [ 0, 10.377418298, 0 ], [ -2.068608914, 0, 6.898306326 ] ]

oqmd-5517197

[ [ 1.0272299999999983, 7.783060000000001, 2.9944199999999985 ], [ 1.04326, 2.5943500000000004, 3.903890000000003 ], [ 1.0438999999999996, 2.5943500000000004, 0.05779000000000001 ], [ 1.02659, 7.783060000000001, 6.84051 ], [ 1.0361500000000023, 5.69774, 1.6029299999999989 ], [ 1.0361500000000023, 9.868390000000003, 1.6029299999999989 ], [ 3.1113000000000013, 2.5943500000000004, 2.4037800000000025 ], [ -1.0408099999999998, 7.783060000000001, 4.494529999999999 ], [ 1.0343400000000005, 0.5090300000000004, 5.295380000000003 ], [ 1.0343400000000005, 4.679680000000002, 5.295380000000003 ], [ -1.0343035085048642, 0, 3.44915 ], [ -1.0343035085048642, 5.188710000000001, 3.44915 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Ag", "Ag", "Ba", "Ba", "S", "S", "S", "S", "S", "S", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 3.73036945, 0, 0.08846316 ], [ 0, 3.50791489, 0 ], [ 0.08846316, 0, 3.16923776 ] ]

-66.7553

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

[ [ 0.004909, 0, 0.009876 ], [ -0.004909, 0, -0.009876 ], [ -0.014251, 0, -0.013771 ], [ 0.014251, 0, 0.013771 ], [ -0.006979, 0.013912, 0.004137 ], [ -0.006979, -0.013912, 0.004137 ], [ -0.005162, 0, -0.016841 ], [ 0.005162, 0, 0.016841 ], [ 0.006979, 0.013912, -0.004137 ], [ 0.006979, -0.013912, -0.004137 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.003157

null

pbe

true

ec9f628c970f0cddeea7aa838373c249_11_Ba2Y2Ag2S6

[ "B", "Co", "Li", "Zr" ]

4

ABCD

BCoLiZr

B1 Co1 Li1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.851358, 2.851358 ], [ 2.851358, 0, 2.851358 ], [ 2.851358, 2.851358, 0 ] ]

oqmd-2514654

[ [ 0, 0, 0 ], [ 4.27703, 4.27703, 4.277029999999997 ], [ 2.8513600000000014, 2.8513600000000014, 2.8513600000000014 ], [ 1.4256700000000009, 1.4256700000000009, 1.4256700000000009 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "B", "Co", "Li", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -7.47099, 0.02423, 0.02423 ], [ 0.02423, -7.47099, 0.02423 ], [ 0.02423, 0.02423, -7.47099 ] ]

-24.1701

[ 0.001, 0.038, -0.001, -0.003 ]

[ [ 0.00004, 0.00004, 0.00004 ], [ 0.00029, 0.00029, 0.00029 ], [ -0.000256, -0.000256, -0.000256 ], [ -0.000075, -0.000075, -0.000075 ] ]

0.040415

null

pbe

true

848aaef7da34324dc5fe4552a60dffd4_216_Li1Zr1Co1B1

[ "Gd", "Ir", "Zr" ]

3

ABC

GdIrZr

Gd1 Ir1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.271413, 3.271413 ], [ 3.271413, 0, 3.271413 ], [ 3.271413, 3.271413, 0 ] ]

oqmd-4250635

[ [ 0, 0, 0 ], [ 1.6357099999999998, 1.6357099999999998, 1.6357099999999998 ], [ 4.907120000000002, 4.907120000000002, 4.907120000000002 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "Gd", "Ir", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.64802, 0, 0 ], [ 0, 1.64802, 0 ], [ 0, 0, 1.64802 ] ]

-20.5826

[ 0, 0, 0.001 ]

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

0.003875

null

pbe

true

77a0771240d183a74d4f9fad73ff2c8b_216_Gd1Zr1Ir1

[ "Ir", "Pa", "Tb" ]

3

ABC

IrPaTb

Ir1 Pa1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.393387, 3.393387 ], [ 3.393387, 0, 3.393387 ], [ 3.393387, 3.393387, 0 ] ]

oqmd-3959339

[ [ 0, 0, 0 ], [ 5.090080000000001, 5.090080000000001, 5.090080000000001 ], [ 1.6966900000000016, 1.6966900000000016, 1.6966900000000016 ] ]

[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "Ir", "Pa", "Tb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.43955, 0, 0 ], [ 0, 4.43955, 0 ], [ 0, 0, 4.43955 ] ]

-23.9863

[ 0, 0, 0 ]

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

0.008839

null

pbe

true

8987e0b8adb0806323b87c296e3b8dfb_216_Tb1Pa1Ir1

[ "Ce", "N", "O", "Tm" ]

16

ABCD

CeNOTm

Ce1 N1 O1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 5.050132, 0, 0 ], [ 0, 6.784678, 0 ], [ 0, 0, 8.232743 ] ]

oqmd-4591901

[ [ 0.25549999999999984, 3.8500600000000023, 3.059860000000002 ], [ 2.7805699999999995, 6.326959999999999, 3.059860000000002 ], [ 0.25549999999999984, 0.45771999999999985, 5.172890000000002 ], [ 2.7805699999999995, 2.9346199999999985, 5.172890000000002 ], [ 2.782939999999999, 0.5732699999999997, 0.91308 ], [ 0.25787, 2.819070000000002, 0.91308 ], [ 2.782939999999999, 3.9656099999999985, 7.319660000000001 ], [ 0.25787, 6.2114100000000025, 7.319660000000001 ], [ 2.7805199999999974, 3.9362499999999985, 2.853090000000003 ], [ 0.2554499999999999, 6.240760000000001, 2.853090000000003 ], [ 2.7805199999999974, 0.5439099999999997, 5.379649999999998 ], [ 0.2554499999999999, 2.8484200000000004, 5.379649999999998 ], [ 0.2533199999999999, 0.5891599999999998, 0.9684599999999992 ], [ 2.77839, 2.8031799999999993, 0.9684599999999992 ], [ 0.2533199999999999, 3.981500000000002, 7.264280000000001 ], [ 2.77839, 6.195519999999999, 7.264280000000001 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Ce", "Ce", "Ce", "Ce", "N", "N", "N", "N", "O", "O", "O", "O", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.92505, 0, 0 ], [ 0, 58.60461, 0 ], [ 0, 0, 52.65529 ] ]

-123.836

[ 0.001, 0.001, 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.000342, -0.022976, 0.014673 ], [ -0.000342, 0.022976, 0.014673 ], [ -0.000342, -0.022976, -0.014673 ], [ -0.000342, 0.022976, -0.014673 ], [ -0.002424, 0.010791, -0.017118 ], [ -0.002424, -0.010791, -0.017118 ], [ -0.002424, 0.010791, 0.017118 ], [ -0.002424, -0.010791, 0.017118 ], [ -0.001905, 0.006828, -0.023091 ], [ -0.001905, -0.006828, -0.023091 ], [ -0.001905, 0.006828, 0.023091 ], [ -0.001905, -0.006828, 0.023091 ], [ 0.004671, 0.011759, 0.019621 ], [ 0.004671, -0.011759, 0.019621 ], [ 0.004671, 0.011759, -0.019621 ], [ 0.004671, -0.011759, -0.019621 ] ]

0.012871

null

pbe

false

a7735ba8ea2f4fdb8b6bdb6a25a2b177_57_Ce4Tm4N4O4

[ "Lu", "Mg", "Rb", "Se" ]

12

A3BCD

LuMgRbSe3

Lu1 Mg1 Rb1 Se3

4

[ 1, 1, 1 ]

3

[ [ 9.202004776, 0, 0 ], [ 0, 4.201601796, 0 ], [ -3.454872151, 0, 9.573963839 ] ]

oqmd-9049388

[ [ 1.7706, 3.1511999999999993, 3.54886 ], [ 3.97654, 1.0503999999999998, 6.025110000000001 ], [ 0.3978199999999999, 1.0503999999999998, 1.0864200000000002 ], [ 5.349310000000001, 3.1511999999999993, 8.48754 ], [ 6.2817099999999995, 3.1511999999999993, 2.4699800000000005 ], [ -0.5345799999999999, 1.0503999999999998, 7.10399 ], [ 1.74495, 3.1511999999999993, 0.464 ], [ 3.646140000000001, 1.0503999999999998, 3.29908 ], [ -0.1667600000000001, 1.0503999999999998, 3.53406 ], [ 5.91389, 3.1511999999999993, 6.0399 ], [ 2.10099, 3.1511999999999993, 6.2748800000000005 ], [ 4.002180000000001, 1.0503999999999998, 9.10996 ] ]

[{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Lu", "Lu", "Mg", "Mg", "Rb", "Rb", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 3.1835402, 0, 0.29209714 ], [ 0, 3.02011366, 0 ], [ 0.29209714, 0, 3.10097647 ] ]

-53.4572

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

[ [ -0.008766, 0, -0.023124 ], [ 0.008766, 0, 0.023124 ], [ 0.000785, 0, -0.00653 ], [ -0.000785, 0, 0.00653 ], [ 0.018143, 0, 0.06594 ], [ -0.018143, 0, -0.06594 ], [ 0.003253, 0, -0.002273 ], [ 0.025238, 0, -0.014259 ], [ -0.012287, 0, -0.000116 ], [ 0.012287, 0, 0.000116 ], [ -0.025238, 0, 0.014259 ], [ -0.003253, 0, 0.002273 ] ]

0.002126

null

pbe

true

250fc23713b2525db1cf4635edebfa72_11_Rb2Lu2Mg2Se6

[ "As", "Au", "Ta" ]

4

A2BC

As2AuTa

As2 Au1 Ta1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.307832399, 3.307832399 ], [ 3.307832399, 0, 3.307832399 ], [ 3.307832399, 3.307832399, 0 ] ]

oqmd-7254105

[ [ 0, 0, 0 ], [ 4.96175, 4.96175, 4.96175 ], [ 1.65392, 1.65392, 1.65392 ], [ 3.30783, 3.30783, 3.30783 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]

[ "As", "As", "Au", "Ta" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 13.74068523, 0, 0 ], [ 0, 13.74068523, 0 ], [ 0, 0, 13.74068523 ] ]

-22.921

[ 0, 0, 0, -0.001 ]

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

-0.001062

null

pbe

true

73649369f805ab86a56d3f1c37ae0a2c_216_Ta1As2Au1

[ "Cd", "Mg", "Pd" ]

10

A3BC

CdMg3Pd

Cd1 Mg3 Pd1

3

[ 1, 1, 1 ]

3

[ [ 3.352755457, 1.935714266, 6.338856843 ], [ -3.352755457, 1.935714266, 6.338856843 ], [ 0, -3.871428531, 6.338856843 ] ]

oqmd-6354410

[ [ -2.7311376825118493e-17, -1.8159828996893522e-16, 4.75414 ], [ 1.6405899299178886e-16, -1.9103660354747398e-16, 14.262429999999998 ], [ -1.6534999999999995, 1.00748, 7.92357 ], [ 0.04574999999999992, 1.93571, 11.093000000000002 ], [ 1.69925, 0.9282300000000002, 7.92357 ], [ -1.6992499999999997, -0.9282300000000004, 11.093 ], [ -0.04574999999999994, -1.93571, 7.923570000000001 ], [ 1.6535, -1.0074800000000004, 11.093 ], [ 0, 0, 0 ], [ -3.067423510812393e-17, -4.4282179803907543e-16, 9.50829 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Cd", "Cd", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 7.4122735, 0, 0 ], [ 0, 7.4122735, 0 ], [ 0, 0, 7.91897098 ] ]

-22.7645

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.002463, -0.004265, 0 ], [ -0.004925, 0, 0 ], [ -0.002463, 0.004265, 0 ], [ 0.002463, -0.004265, 0 ], [ 0.004925, 0, 0 ], [ 0.002463, 0.004265, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

b15b95a3a734be0e077109b182fad57f_167_Mg6Cd2Pd2

[ "Al", "K", "O", "Si" ]

38

A12B3C2D2

Al2K2O12Si3

Al4 K4 O24 Si6

4

[ 1, 1, 1 ]

3

[ [ 0, 0, 6.76601148 ], [ 9.48319169, 0, 3.38300574 ], [ 0, 9.61430573, 3.38300574 ] ]

mp-1199876

[ [ 9.184786657552527, 4.459907408652267, 5.827589740894812 ], [ 0.2984050324474737, 5.154398321347733, 5.827589808554926 ], [ 5.040000877447474, 9.267060273652266, 10.902098418554928 ], [ 4.443190812552526, 0.3472454563477334, 4.136086938554926 ], [ 8.668530331653363, 7.908967578139849, 10.948581729343905 ], [ 0.8146613583466358, 1.7053381518601511, 4.182570249343904 ], [ 5.556257203346636, 3.1018147131398486, 5.874073119343904 ], [ 3.926934486653364, 6.51249101686015, 5.874073187004019 ], [ 4.741595845, 4.807152865, 8.51997816798336 ], [ 0, 0, 0.06246381798336001 ], [ 7.774837002081437, 0.8652477124742778, 5.936777502865436 ], [ 1.7083546879185625, 8.749058017525721, 5.936777502865436 ], [ 6.449950532918563, 5.672400577474278, 11.011286112865436 ], [ 3.0332411570814375, 3.9419051525257225, 4.245274632865435 ], [ 5.274091283181035, 3.6012866448315632, 7.550012166966518 ], [ 4.209100406818965, 6.013019085168437, 7.550012166966518 ], [ 8.950696251818965, 8.408439509831563, 12.624520776966516 ], [ 0.532495438181035, 1.205866220168437, 5.858509296966517 ], [ 7.963239666218584, 6.293373490114981, 10.933277789467464 ], [ 1.5199520237814157, 3.320932239885018, 4.167266377127579 ], [ 6.261547868781416, 1.4862206251149819, 5.8587691794674654 ], [ 3.2216438212185845, 8.128085104885018, 5.858769247127579 ], [ 7.642793040989877, 9.085137611484747, 10.157942198083154 ], [ 1.8403986490101227, 0.5291681185152518, 3.3919307180831533 ], [ 6.5819944940101225, 4.277984746484748, 5.083433588083153 ], [ 2.9011971959898775, 5.336320983515252, 5.083433588083153 ], [ 0.6857133748461101, 7.699910845482781, 6.660367518032199 ], [ 8.797478315153889, 1.9143948845172192, 6.660367518032198 ], [ 4.05588247015389, 2.8927579804827808, 4.9688646480321985 ], [ 5.42730921984611, 6.721547749517219, 4.9688646480321985 ], [ 3.527304538459994, 4.24354197692231, 9.464834823796776 ], [ 5.955887151540006, 5.37076375307769, 9.464834823796775 ], [ 1.214291306540006, 9.05069484192231, 4.39032614613666 ], [ 8.268900383459993, 0.5636108880776902, 4.390326213796775 ], [ 8.009190850880147, 6.859694170262673, 7.2808754538179485 ], [ 1.4740008391198531, 2.7546115597373277, 7.280875453817948 ], [ 6.215596684119853, 2.052541305262672, 8.972378391478063 ], [ 3.267595005880147, 7.561764424737327, 8.972378323817948 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "K", "K", "K", "K", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2019-01-12 04:23:30

[ 0.10526315789473684, 0.10526315789473684, 0.631578947368421, 0.15789473684210525 ]

[ [ 1.29048512, 0, 0 ], [ 0, -1.47650519, 0 ], [ 0, 0, -0.85187108 ] ]

-254.0367

[ 0, 0, 0, 0, 0, 0, 0, 0, -0.002, -0.002, 0, 0, 0, 0, 0.184, 0.184, 0.184, 0.184, 0.012, 0.012, 0.012, 0.012, 0.007, 0.007, 0.007, 0.007, 0.012, 0.012, 0.012, 0.012, 0.007, 0.007, 0.007, 0.007, 1.384, 1.384, 1.384, 1.384 ]

[ [ 0.01948803, -0.00051973, -0.03431871 ], [ -0.01948803, 0.00051973, -0.03431871 ], [ -0.01948803, -0.00051973, -0.03431871 ], [ 0.01948803, 0.00051973, -0.03431871 ], [ 0.01582748, 0.01643827, 0.06367327 ], [ -0.01582748, -0.01643827, 0.06367327 ], [ -0.01582748, 0.01643827, 0.06367327 ], [ 0.01582748, -0.01643827, 0.06367327 ], [ 0, 0, 0.00604524 ], [ 0, 0, 0.00604524 ], [ 0.07957266, -0.06500837, 0.02476359 ], [ -0.07957266, 0.06500837, 0.02476359 ], [ -0.07957266, -0.06500837, 0.02476359 ], [ 0.07957266, 0.06500837, 0.02476359 ], [ -0.02074618, -0.03043466, -0.03832111 ], [ 0.02074618, 0.03043466, -0.03832111 ], [ 0.02074618, -0.03043466, -0.03832111 ], [ -0.02074618, 0.03043466, -0.03832111 ], [ 0.02469947, 0.02198765, -0.02334464 ], [ -0.02469947, -0.02198765, -0.02334464 ], [ -0.02469947, 0.02198765, -0.02334464 ], [ 0.02469947, -0.02198765, -0.02334464 ], [ -0.04445745, 0.0959786, -0.00788935 ], [ 0.04445745, -0.0959786, -0.00788935 ], [ 0.04445745, 0.0959786, -0.00788935 ], [ -0.04445745, -0.0959786, -0.00788935 ], [ 0.03271371, 0.04142475, -0.06028355 ], [ -0.03271371, -0.04142475, -0.06028355 ], [ -0.03271371, 0.04142475, -0.06028355 ], [ 0.03271371, -0.04142475, -0.06028355 ], [ -0.07609601, 0.00409439, 0.07980438 ], [ 0.07609601, -0.00409439, 0.07980438 ], [ 0.07609601, 0.00409439, 0.07980438 ], [ -0.07609601, -0.00409439, 0.07980438 ], [ 0.0801846, -0.07889125, -0.0071065 ], [ -0.0801846, 0.07889125, -0.0071065 ], [ -0.0801846, -0.07889125, -0.0071065 ], [ 0.0801846, 0.07889125, -0.0071065 ] ]

6.42

-0.064545

pbe

true

ca4aac3b36a87618134493db26500007_43_K4Al4Si6O24

[ "Hg", "In", "Li", "Mg", "Pt" ]

8

A2B2C2DE

HgIn2Li2MgPt2

Hg1 In2 Li2 Mg1 Pt2

5

[ 1, 1, 1 ]

3

[ [ 4.616015241, 0, 0 ], [ 0, 4.616015241, 0 ], [ 0, 0, 6.5899346 ] ]

oqmd-9798701

[ [ 0, 0, 0 ], [ 2.30801, 2.30801, 0 ], [ 0, 0, 3.29497 ], [ 2.30801, 0, 1.61768 ], [ 0, 2.30801, 4.972250000000001 ], [ 2.30801, 2.30801, 3.29497 ], [ 0, 2.30801, 1.7512300000000005 ], [ 2.30801, 0, 4.8387 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Hg", "In", "In", "Li", "Li", "Mg", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.25, 0.125, 0.25 ]

[ [ 4.58973696, 0, 0 ], [ 0, 4.58973696, 0 ], [ 0, 0, 6.64990326 ] ]

-27.4548

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.040456 ], [ 0, 0, 0.040456 ], [ 0, 0, 0 ], [ 0, 0, -0.024929 ], [ 0, 0, 0.024929 ] ]

0.004421

null

pbe

true

865e1edea50812df405ac8d1abe4d992_115_Li2Mg1In2Hg1Pt2

[ "C", "Sr" ]

6

A5B

CSr5

C1 Sr5

2

[ 1, 1, 1 ]

3

[ [ 7.26090902, 0, 0 ], [ -3.63045451, 6.288131666, 0 ], [ 0, 0, 7.026537782 ] ]

oqmd-6915722

[ [ 0, 0, 0 ], [ 3.63045, 2.09604, 0 ], [ -5.596273516410189e-16, 4.19209, 0 ], [ 3.63045, 0, 3.5132700000000003 ], [ -1.8152296608185716, 3.14407, 3.5132700000000003 ], [ 1.8152299999999997, 3.14407, 3.5132700000000003 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "C", "Sr", "Sr", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 1.14910436, 0, 0 ], [ 0, 1.14910436, 0 ], [ 0, 0, -0.11139803 ] ]

-8.86758

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

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

null

pbe

false

48f542a5eaf6b68fe9be0a6d839c20fc_191_Sr5C1

[ "Al", "Li", "Si" ]

9

ABC

AlLiSi

Al1 Li1 Si1

3

[ 1, 1, 1 ]

3

[ [ 6.716111473, 0, 0 ], [ -3.358055737, 5.816323151, 0 ], [ 0, 0, 3.51840721 ] ]

oqmd-5897846

[ [ 4.111840000000001, 0, 0 ], [ 1.302130000000001, 2.25536, 0 ], [ -2.055921214620202, 3.56096, 0 ], [ 1.78677, 0, 1.7592 ], [ -0.8933860330616336, 1.5473900000000005, 1.7592 ], [ 2.464670000000001, 4.26893, 1.7592 ], [ 0, 0, 0 ], [ 3.3580600000000005, 1.9387700000000003, 1.7592 ], [ 2.2590449271290484e-17, 3.87755, 1.7592 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Al", "Al", "Al", "Li", "Li", "Li", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.510969, 0, 0 ], [ 0, 9.510969, 0 ], [ 0, 0, 9.55634061 ] ]

-33.7753

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

[ [ -0.008668, 0, 0 ], [ 0.004334, 0.007507, 0 ], [ 0.004334, -0.007507, 0 ], [ 0.068675, 0, 0 ], [ -0.034338, 0.059474, 0 ], [ -0.034338, -0.059474, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

a54f7d448606af2d62c2335bf562e7fb_189_Li3Al3Si3

[ "Er", "Ho", "Mn" ]

3

ABC

ErHoMn

Er1 Ho1 Mn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.402318272, 3.402318272 ], [ 3.402318272, 0, 3.402318272 ], [ 3.402318272, 3.402318272, 0 ] ]

oqmd-4973795

[ [ 1.701159999999999, 1.701159999999999, 1.701159999999999 ], [ 5.103480000000004, 5.103480000000004, 5.103480000000004 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}]

[ "Er", "Ho", "Mn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.42723524, 0, 0 ], [ 0, 8.42723524, 0 ], [ 0, 0, 8.42723524 ] ]

-17.0197

[ -0.188, -0.192, 2.835 ]

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

2.45827

null

pbe

false

b258ad6e843ad8628906a1c59e9b90f9_216_Ho1Er1Mn1

[ "C", "In", "Pb", "Tm" ]

8

A4B2CD

C2InPbTm4

C2 In1 Pb1 Tm4

4

[ 1, 1, 1 ]

3

[ [ 3.565022484, 0, 0 ], [ -1.782511242, 3.087400036, 0 ], [ 0, 0, 15.97126782 ] ]

oqmd-6829072

[ [ 1.7825100000000005, 1.02913, 4.017900000000001 ], [ 1.7825100000000005, 1.02913, 11.95337 ], [ 0, 0, 0 ], [ 7.654264396161763e-17, 2.05827, 7.98563 ], [ 7.654264396161763e-17, 2.05827, 2.6670000000000003 ], [ 0, 0, 5.29372 ], [ 0, 0, 10.67755 ], [ 7.654264396161763e-17, 2.05827, 13.304270000000002 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "C", "C", "In", "Pb", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.5 ]

[ [ 4.86631531, 0, 0 ], [ 0, 4.86631531, 0 ], [ 0, 0, 1.83971857 ] ]

-46.7309

[ 0.001, 0.001, 0.001, 0, -0.001, -0.001, -0.001, -0.001 ]

[ [ 0, 0, -0.017515 ], [ 0, 0, 0.017515 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.038791 ], [ 0, 0, 0.030154 ], [ 0, 0, -0.030154 ], [ 0, 0, 0.038791 ] ]

-0.002844

null

pbe

true

7571343eeb8aad7c61c5948ce3015aa2_187_Tm4In1Pb1C2

[ "Cu", "Na", "Te", "Zr" ]

12

A3BCD

CuNaTe3Zr

Cu1 Na1 Te3 Zr1

4

[ 1, 1, 1 ]

3

[ [ 2.013596621, -7.361943777, 0 ], [ 2.013596621, 7.361943777, 0 ], [ 0, 0, 10.843049307 ] ]

oqmd-7406882

[ [ 2.0135999999999994, -6.905009999999999, 2.7107599999999996 ], [ 2.0135999999999994, 6.905009999999999, 8.13229 ], [ 2.0136, 3.5547699999999995, 2.7107599999999996 ], [ 2.0136, -3.55477, 8.13229 ], [ 2.0136, -5.341929999999999, 0.63047 ], [ 2.0135999999999994, -1.2162399999999995, 2.7107599999999996 ], [ 2.0136, -5.341929999999999, 4.79105 ], [ 2.0136, 5.341929999999999, 6.052 ], [ 2.0135999999999994, 1.2162399999999995, 8.13229 ], [ 2.0136, 5.341929999999999, 10.21257 ], [ 2.0136, -1.4774135341644039e-16, 0 ], [ 2.0136, -1.4774135341644039e-16, 5.421519999999999 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "Cu", "Cu", "Na", "Na", "Te", "Te", "Te", "Te", "Te", "Te", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 5.68526436, 0, 0 ], [ 0, 5.87937556, 0 ], [ 0, 0, 6.3158463 ] ]

-54.6537

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.001, -0.001 ]

[ [ 0, -0.012173, 0 ], [ 0, 0.012173, 0 ], [ 0, -0.051008, 0 ], [ 0, 0.051008, 0 ], [ 0, -0.003605, 0.015254 ], [ 0, 0.009099, 0 ], [ 0, -0.003605, -0.015254 ], [ 0, 0.003605, 0.015254 ], [ 0, -0.009099, 0 ], [ 0, 0.003605, -0.015254 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.01467

null

pbe

true

e2451f494d4e406abe9c037adbd74fce_63_Na2Zr2Cu2Te6

[ "Cu", "Ga", "La", "Pb" ]

10

A2BCD

Cu2GaLaPb

Cu2 Ga1 La1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.451354638, 0, 0 ], [ 0, 4.451354638, 0 ], [ 0, 0, 10.495462601 ] ]

oqmd-9946427

[ [ 0, 0, 0 ], [ 2.22568, 2.22568, 0 ], [ 2.22568, 0, 4.11373 ], [ 0, 2.22568, 6.38173 ], [ 0, 0, 5.24773 ], [ 2.22568, 2.22568, 5.24773 ], [ 0, 2.22568, 2.75037 ], [ 2.22568, 0, 7.745089999999999 ], [ 2.22568, 0, 1.4853799999999997 ], [ 0, 2.22568, 9.01008 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]

[ "Cu", "Cu", "Cu", "Cu", "Ga", "Ga", "La", "La", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 9.94764738, 0, 0 ], [ 0, 9.94764738, 0 ], [ 0, 0, 11.1612864 ] ]

-41.5418

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.033015 ], [ 0, 0, -0.033015 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.014708 ], [ 0, 0, -0.014708 ], [ 0, 0, -0.004352 ], [ 0, 0, 0.004352 ] ]

0.003271

null

pbe

true

3bbb4692d74bdf66e72321b7c5729e4c_129_La2Ga2Cu4Pb2

[ "Mg", "Mo", "Rb", "Rh" ]

4

ABCD

MgMoRbRh

Mg1 Mo1 Rb1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.517236, 3.517236 ], [ 3.517236, 0, 3.517236 ], [ 3.517236, 3.517236, 0 ] ]

oqmd-2940452

[ [ 5.2758499999999975, 5.2758499999999975, 5.2758499999999975 ], [ 3.51723, 3.51723, 3.51723 ], [ 1.7586199999999976, 1.7586199999999976, 1.7586199999999976 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Mg", "Mo", "Rb", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.44069, 0, 0 ], [ 0, 6.44069, 0 ], [ 0, 0, 6.44069 ] ]

-15.2713

[ 0, 0, 0, 0 ]

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

4.06788

null

pbe

false

a2f57f7ba55579a78c9132482e10be2f_216_Rb1Mg1Mo1Rh1

[ "C", "Rh", "Ru" ]

8

A4B3C

C4Rh3Ru

C4 Rh3 Ru1

3

[ 1, 1, 1 ]

3

[ [ 6.867239831, -1.502422438, 0 ], [ 6.867239831, 1.502422438, 0 ], [ -1.489791564, 0, 4.423643144 ] ]

oqmd-9122297

[ [ 5.12419, -4.9812256671927675e-17, 0.97506 ], [ 3.9161700000000006, -1.1402238402011701e-17, 1.65911 ], [ 8.32852, 1.3100417342692537e-17, 2.7645299999999997 ], [ 7.120500000000001, -3.162181891211188e-17, 3.44858 ], [ 1.86594, 1.1329909183511753e-17, 1.42588 ], [ -0.7448952525828968, 0, 2.21182 ], [ 10.37875, -6.514288147408873e-17, 2.99776 ], [ 6.867240000000001, -4.5648727152640576e-17, 0 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "C", "C", "C", "C", "Rh", "Rh", "Rh", "Ru" ]

2024-11-01 00:00:00

[ 0.5, 0.375, 0.125 ]

[ [ 6.42639658, 0, 0.37170676 ], [ 0, 5.40583371, 0 ], [ 0.37170676, 0, 10.18752706 ] ]

-62.6096

[ 0, 0, 0, 0, 0, 0, 0, -0.002 ]

[ [ 0.058286, 0, -0.040851 ], [ -0.032126, 0, 0.082488 ], [ 0.032126, 0, -0.082488 ], [ -0.058286, 0, 0.040851 ], [ 0.021548, 0, -0.002379 ], [ 0, 0, 0 ], [ -0.021548, 0, 0.002379 ], [ 0, 0, 0 ] ]

0.002289

null

pbe

false

e013da47b5f6713fe0825bff9570c90b_12_Ru1Rh3C4

[ "Hg", "Pd", "Sm" ]

12

ABC

HgPdSm

Hg1 Pd1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 7.373772934, 0, 0 ], [ 0, 4.170409538, 0 ], [ 0, 0, 8.890604462 ] ]

oqmd-6015871

[ [ 2.62564, 3.12781, 0.56993 ], [ 6.31252, 3.12781, 3.8753799999999994 ], [ 1.06125, 1.0426, 5.01523 ], [ 4.74813, 1.0426, 8.32068 ], [ 5.66941, 3.12781, 1.13024 ], [ 1.98252, 3.12781, 3.31507 ], [ 5.39125, 1.0426, 5.57554 ], [ 1.70436, 1.0426, 7.76037 ], [ 0.39904, 1.0426, 1.7125999999999997 ], [ 4.08592, 1.0426, 2.73271 ], [ 3.2878500000000006, 3.12781, 6.1579 ], [ 6.974730000000001, 3.12781, 7.17801 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Hg", "Hg", "Hg", "Hg", "Pd", "Pd", "Pd", "Pd", "Sm", "Sm", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.12250702, 0, 0 ], [ 0, 6.06315806, 0 ], [ 0, 0, 6.41382861 ] ]

-49.1105

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

[ [ 0.022474, 0, -0.009202 ], [ 0.022474, 0, 0.009202 ], [ -0.022474, 0, -0.009202 ], [ -0.022474, 0, 0.009202 ], [ 0.02232, 0, -0.008542 ], [ 0.02232, 0, 0.008542 ], [ -0.02232, 0, -0.008542 ], [ -0.02232, 0, 0.008542 ], [ 0.036735, 0, 0.005554 ], [ 0.036735, 0, -0.005554 ], [ -0.036735, 0, 0.005554 ], [ -0.036735, 0, -0.005554 ] ]

0.002991

null

pbe

true

32b306becb00e1bd85309ac29cebcfb9_62_Sm4Hg4Pd4

[ "Ag", "Hf", "Se", "Te", "Tl" ]

12

A2BCDE

AgHfSe2TeTl

Ag1 Hf1 Se2 Te1 Tl1

5

[ 1, 1, 1 ]

3

[ [ 8.363598995, 0, 0 ], [ 0, 4.007483961, 0 ], [ -3.587679091, 0, 9.639720347 ] ]

oqmd-6149450

[ [ 2.16734, 3.00561, 3.79307 ], [ 2.6085800000000003, 1.00187, 5.84665 ], [ 0.9428, 1.00187, 1.55984 ], [ 3.83312, 3.00561, 8.07988 ], [ 7.520159999999999, 3.00561, 1.22266 ], [ 0.35302999999999973, 1.00187, 4.1314 ], [ 4.42289, 3.00561, 5.508319999999999 ], [ -2.74424, 1.00187, 8.41706 ], [ 3.050279999999999, 3.00561, 1.19886 ], [ 1.725640000000001, 1.00187, 8.44086 ], [ 5.34324, 1.00187, 2.96137 ], [ -0.56732, 3.00561, 6.67835 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Ag", "Ag", "Hf", "Hf", "Se", "Se", "Se", "Se", "Te", "Te", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.16666666666666666 ]

[ [ 9.2271909, 0, -1.13483445 ], [ 0, 9.88928949, 0 ], [ -1.13483445, 0, 7.43406105 ] ]

-59.1876

[ 0, 0, -0.001, -0.001, 0, 0, 0, 0, 0.001, 0.001, 0, 0 ]

[ [ 0.005113, 0, 0.003529 ], [ -0.005113, 0, -0.003529 ], [ 0.002413, 0, 0.004898 ], [ -0.002413, 0, -0.004898 ], [ 0.000442, 0, -0.015427 ], [ 0.026832, 0, -0.014683 ], [ -0.026832, 0, 0.014683 ], [ -0.000442, 0, 0.015427 ], [ -0.002095, 0, 0.026415 ], [ 0.002095, 0, -0.026415 ], [ 0.006831, 0, 0.019091 ], [ -0.006831, 0, -0.019091 ] ]

-0.029013

null

pbe

true

89ba68dcf25801c76f3ae71826d73981_11_Hf2Tl2Ag2Te2Se4

[ "O", "Os", "Sn" ]

20

A3BC

O3OsSn

O3 Os1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 0, 5.105664826, 5.105664826 ], [ 5.105664826, 0, 5.105664826 ], [ 5.105664826, 5.105664826, 0 ] ]

oqmd-8990448

[ [ 0.4952500000000001, 2.5528299999999997, 2.55283 ], [ 2.5528299999999997, 0.4952500000000001, 2.55283 ], [ 2.55283, 2.55283, 4.61042 ], [ 2.0575900000000003, 5.10566, 5.105660000000001 ], [ 5.10566, 2.0575900000000003, 5.10566 ], [ 5.10566, 5.10566, 8.15374 ], [ 2.5528300000000006, 2.5528300000000006, 0.49525 ], [ 2.552830000000001, 4.610420000000001, 2.55283 ], [ 4.610420000000001, 2.552830000000001, 2.5528300000000006 ], [ 5.105660000000001, 5.105660000000001, 2.05759 ], [ 5.105660000000002, 8.153740000000003, 5.105660000000001 ], [ 8.153740000000003, 5.105660000000002, 5.105660000000001 ], [ 1.2764200000000003, 1.2764200000000003, 1.27642 ], [ 1.2764200000000006, 3.829250000000001, 3.829250000000001 ], [ 3.829250000000001, 1.2764200000000006, 3.82925 ], [ 3.829250000000001, 3.829250000000001, 1.27642 ], [ 3.82925, 3.82925, 6.382080000000001 ], [ 3.829250000000001, 6.382080000000001, 3.82925 ], [ 6.382080000000001, 3.829250000000001, 3.82925 ], [ 6.382080000000002, 6.382080000000002, 6.382080000000001 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Os", "Os", "Os", "Os", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 41.36275216, 0, 0 ], [ 0, 41.36275216, 0 ], [ 0, 0, 41.36275216 ] ]

-139.411

[ 0.009, 0.01, 0.012, 0.009, 0.01, 0.012, 0.006, 0.007, 0.012, 0.006, 0.007, 0.012, 0.168, 0.185, 0.139, 0.14, 0.011, 0.007, 0.01, 0.011 ]

[ [ -0.018684, 0, 0 ], [ 0, -0.018684, 0 ], [ 0, 0, 0.018684 ], [ 0.018684, 0, 0 ], [ 0, 0.018684, 0 ], [ 0, 0, -0.018684 ], [ 0, 0, -0.018684 ], [ 0, 0.018684, 0 ], [ 0.018684, 0, 0 ], [ 0, 0, 0.018684 ], [ 0, -0.018684, 0 ], [ -0.018684, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.891333

null

pbe

true

d79dd8ed70ffac1c3617adaa8603d244_227_Sn4Os4O12

[ "Gd", "Zn" ]

12

A2B

GdZn2

Gd1 Zn2

2

[ 1, 1, 1 ]

3

[ [ 4.953219, 0, 0 ], [ 0, 10.599547, 0 ], [ 0, 0, 4.50655 ] ]

oqmd-2620480

[ [ 4.62619, 0, 0 ], [ 2.1496199999999988, 5.299769999999997, 0 ], [ 1.9780199999999977, 0, 2.253280000000001 ], [ 4.45467, 5.299769999999997, 2.253280000000001 ], [ 2.485719999999999, 2.0655999999999968, 0 ], [ 0.009129999999999982, 3.2341800000000007, 0 ], [ 0.009129999999999982, 7.365370000000004, 0 ], [ 2.485719999999999, 8.533959999999999, 0 ], [ 4.118509999999999, 2.0655899999999967, 2.253280000000001 ], [ 1.6419200000000018, 3.234190000000001, 2.253280000000001 ], [ 1.6419200000000018, 7.3653600000000035, 2.253280000000001 ], [ 4.118509999999999, 8.533949999999997, 2.253280000000001 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Gd", "Gd", "Gd", "Gd", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 10.82988, 0, 0 ], [ 0, 25.76522, 0 ], [ 0, 0, 12.03745 ] ]

-31.3099

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

[ [ 0.01969, 0, 0 ], [ 0.019655, 0, 0 ], [ -0.019655, 0, 0 ], [ -0.01969, 0, 0 ], [ 0.003411, 0.01788, 0 ], [ 0.003394, -0.017864, 0 ], [ 0.003394, 0.017864, 0 ], [ 0.003411, -0.01788, 0 ], [ -0.003394, 0.017864, 0 ], [ -0.003411, -0.01788, 0 ], [ -0.003411, 0.01788, 0 ], [ -0.003394, -0.017864, 0 ] ]

0.044326

null

pbe

true

9a049b69088777aa350f96cff440fe81_63_Gd4Zn8

[ "S", "Tl", "Zn", "Zr" ]

12

A3BCD

S3TlZnZr

S3 Tl1 Zn1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 1.83832384, -7.478905443, 0 ], [ 1.83832384, 7.478905443, 0 ], [ 0, 0, 10.067803953 ] ]

oqmd-7406236

[ [ 1.83832, -5.66705, 0.52768 ], [ 1.83832, -0.89113, 2.51695 ], [ 1.83832, -5.66705, 4.50622 ], [ 1.83832, 5.66705, 5.561579999999999 ], [ 1.83832, 0.8911300000000004, 7.55085 ], [ 1.83832, 5.66705, 9.54012 ], [ 1.83832, 3.81087, 2.51695 ], [ 1.83832, -3.81087, 7.55085 ], [ 1.83832, -6.842500000000002, 2.51695 ], [ 1.83832, 6.842500000000002, 7.55085 ], [ 1.83832, 2.201609154457089e-16, 0 ], [ 1.83832, 2.201609154457089e-16, 5.0339 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Zn", "Zn", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.5, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 3.89173513, 0, 0 ], [ 0, 5.48283475, 0 ], [ 0, 0, 6.05844177 ] ]

-60.0672

[ 0, -0.001, 0, 0, -0.001, 0, 0, 0.001, 0, 0, 0.011, 0.011 ]

[ [ 0, -0.007264, -0.02528 ], [ 0, -0.02248, 0 ], [ 0, -0.007264, 0.02528 ], [ 0, 0.007264, -0.02528 ], [ 0, 0.02248, 0 ], [ 0, 0.007264, 0.02528 ], [ 0, 0.03661, 0 ], [ 0, -0.03661, 0 ], [ 0, 0.049204, 0 ], [ 0, -0.049204, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.053667

null

pbe

true

60565fb948ff8984ca4aff2922a4ee5e_63_Zr2Tl2Zn2S6

[ "Ge", "In", "Y" ]

10

A2B2C

Ge2InY2

Ge2 In1 Y2

3

[ 1, 1, 1 ]

3

[ [ 7.417782737, 0, 0 ], [ 0, 7.417782737, 0 ], [ 0, 0, 4.196365544 ] ]

oqmd-8125796

[ [ 4.60619, 0.8972899999999999, 0 ], [ 0.8972899999999999, 2.8116000000000003, 0 ], [ 6.52049, 4.60619, 0 ], [ 2.8116000000000003, 6.52049, 0 ], [ 0, 0, 0 ], [ 3.70889, 3.70889, 0 ], [ 2.3835499999999996, 1.32534, 2.09818 ], [ 6.09244, 2.3835499999999996, 2.09818 ], [ 1.32534, 5.03423, 2.09818 ], [ 5.03423, 6.09244, 2.09818 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Ge", "Ge", "Ge", "Ge", "In", "In", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 3.40995884, 0, 0 ], [ 0, 3.40995884, 0 ], [ 0, 0, 3.01081161 ] ]

-57.0174

[ 0, 0, 0, 0, 0, 0, -0.001, 0, 0, -0.001 ]

[ [ 0.025724, 0.025724, 0 ], [ 0.025724, -0.025724, 0 ], [ -0.025724, 0.025724, 0 ], [ -0.025724, -0.025724, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.001888, -0.001888, 0 ], [ 0.001888, 0.001888, 0 ], [ -0.001888, -0.001888, 0 ], [ -0.001888, 0.001888, 0 ] ]

-0.015442

null

pbe

false

9cfd72d8a8e45980e232c6bb74bf48a8_127_Y4In2Ge4

[ "Mg", "O", "Pb" ]

14

A4B2C

MgO4Pb2

Mg1 O4 Pb2

3

[ 1, 1, 1 ]

3

[ [ 4.740204, -4.740734, 0 ], [ -4.740204, 0, -4.740734 ], [ 4.740204, 4.740734, 0 ] ]

oqmd-1938626

[ [ 0, 0, 0 ], [ 2.370099999999998, -2.370370000000001, -2.370370000000001 ], [ 1.1790099999999994, 1.179460000000001, -1.179460000000001 ], [ -1.1910800000000026, 1.1909000000000012, -3.549830000000002 ], [ 3.5491199999999985, -1.190900000000001, -1.1909000000000012 ], [ 1.191079999999998, -1.1908999999999963, -3.549830000000002 ], [ 1.1790099999999992, 3.561270000000002, -3.561270000000002 ], [ 3.561189999999997, 3.5612699999999977, -1.179460000000001 ], [ 3.5611899999999967, 1.1794599999999968, -3.561270000000002 ], [ 5.931289999999995, 1.1909000000000014, -1.1909000000000012 ], [ -1.1850499999999993, -1.1851800000000037, -3.55555 ], [ 1.1850500000000035, 1.185179999999999, -3.55555 ], [ 5.92525, -1.1851799999999988, -1.1851799999999988 ], [ 3.5551600000000025, 1.1851799999999986, -1.1851799999999988 ] ]

[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]

[ "Mg", "Mg", "O", "O", "O", "O", "O", "O", "O", "O", "Pb", "Pb", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 4.41322, 0, 0 ], [ 0, 4.39558, 0 ], [ 0, 0, 4.39558 ] ]

-75.0755

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.007155, 0.00687, -0.00687 ], [ 0.007155, -0.00687, -0.00687 ], [ 0.007155, 0.00687, 0.00687 ], [ -0.007155, 0.00687, -0.00687 ], [ 0.007155, -0.00687, 0.00687 ], [ -0.007155, -0.00687, -0.00687 ], [ -0.007155, 0.00687, 0.00687 ], [ -0.007155, -0.00687, 0.00687 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

94596d778a17ae460d5115c75e1f0728_227_Mg2Pb4O8

[ "Ba", "Mg", "Ni", "Si" ]

4

ABCD

BaMgNiSi

Ba1 Mg1 Ni1 Si1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.466831, 3.466831 ], [ 3.466831, 0, 3.466831 ], [ 3.466831, 3.466831, 0 ] ]

oqmd-2916669

[ [ 3.466830000000003, 3.466830000000003, 3.466830000000003 ], [ 5.200250000000003, 5.200250000000003, 5.200250000000003 ], [ 1.7334099999999968, 1.7334099999999968, 1.7334099999999968 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Ba", "Mg", "Ni", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.31336, 0, 0 ], [ 0, 1.31336, 0 ], [ 0, 0, 1.31336 ] ]

-13.5652

[ 0, 0, 0, 0 ]

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

0.001236

null

pbe

true

d088d7a8e4a51c4caa42ebc330d3d800_216_Ba1Mg1Si1Ni1

[ "Ce", "Ga", "I", "Sm" ]

6

A2B2CD

CeGa2I2Sm

Ce1 Ga2 I2 Sm1

4

[ 1, 1, 1 ]

3

[ [ 4.305870135, 0, 0 ], [ -2.152935067, 3.728992922, 0 ], [ 0, 0, 12.5226292 ] ]

oqmd-6564010

[ [ 0, 0, 8.3599 ], [ 2.15294, 1.243, 5.89953 ], [ -7.810712554320003e-17, 2.486, 6.51727 ], [ -7.810712554320003e-17, 2.486, 2.14637 ], [ 2.15294, 1.243, 10.48354 ], [ 0, 0, 4.16127 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Ce", "Ga", "Ga", "I", "I", "Sm" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ [ 1.51234739, 0, 0 ], [ 0, 1.51234739, 0 ], [ 0, 0, 2.08670055 ] ]

-25.1031

[ 0, 0, 0, 0, 0, 0.001 ]

[ [ 0, 0, 0.020521 ], [ 0, 0, -0.054064 ], [ 0, 0, 0.054963 ], [ 0, 0, -0.021533 ], [ 0, 0, 0.019433 ], [ 0, 0, -0.019319 ] ]

0.001399

null

pbe

false

6d82d67091f247608f08608ded909b00_156_Ce1Sm1Ga2I2

[ "Co", "Hg", "Mn", "Si" ]

4

ABCD

CoHgMnSi

Co1 Hg1 Mn1 Si1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.060677, 3.060677 ], [ 3.060677, 0, 3.060677 ], [ 3.060677, 3.060677, 0 ] ]

oqmd-3173065

[ [ 4.591020000000001, 4.591020000000001, 4.591020000000001 ], [ 3.060670000000002, 3.060670000000002, 3.060670000000002 ], [ 1.5303499999999994, 1.5303499999999994, 1.5303499999999994 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Co", "Hg", "Mn", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.22854, 0, 0 ], [ 0, 12.22854, 0 ], [ 0, 0, 12.22854 ] ]

-20.7293

[ 0, 0, 0, 0 ]

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

4.19603

null

pbe

false

70c696edcb8d4b9700d5a22143f4fe57_216_Mn1Co1Si1Hg1

[ "Cs", "Cu", "Nd", "Se", "Te" ]

16

A3B2CDE

CsCuNd2Se3Te

Cs1 Cu1 Nd2 Se3 Te1

5

[ 1, 1, 1 ]

3

[ [ 2.167255413, -7.578523922, 0 ], [ 2.167255413, 7.578523922, 0 ], [ 0, 0, 15.048271379 ] ]

oqmd-5732178

[ [ 2.1672599999999997, 1.8542, 3.76207 ], [ 2.1672599999999997, -1.8541999999999992, 11.2862 ], [ 2.16726, -2.4868600000000005, 3.76207 ], [ 2.16726, 2.4868600000000005, 11.2862 ], [ 2.16726, 5.55046, 0.81688 ], [ 2.16726, 5.55046, 6.70726 ], [ 2.16726, -5.55046, 8.34101 ], [ 2.16726, -5.55046, 14.231400000000002 ], [ 2.16726, 1.937011863629528e-16, 0 ], [ 2.1672599999999997, -3.8542100000000006, 1.6388 ], [ 2.1672599999999997, -3.8542100000000006, 5.88534 ], [ 2.16726, 1.937011863629528e-16, 7.52414 ], [ 2.16726, 3.85421, 9.162929999999998 ], [ 2.16726, 3.85421, 13.40948 ], [ 2.16726, 6.55517, 3.76207 ], [ 2.16726, -6.55517, 11.2862 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Cs", "Cs", "Cu", "Cu", "Nd", "Nd", "Nd", "Nd", "Se", "Se", "Se", "Se", "Se", "Se", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.25, 0.375, 0.125 ]

[ [ 4.20678032, 0, 0 ], [ 0, 3.84037693, 0 ], [ 0, 0, 3.96549457 ] ]

-78.0538

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

[ [ 0, 0.018476, 0 ], [ 0, -0.018476, 0 ], [ 0, 0.021474, 0 ], [ 0, -0.021474, 0 ], [ 0, 0.007036, 0.010595 ], [ 0, 0.007036, -0.010595 ], [ 0, -0.007036, 0.010595 ], [ 0, -0.007036, -0.010595 ], [ 0, 0, 0 ], [ 0, 0.02345, -0.009827 ], [ 0, 0.02345, 0.009827 ], [ 0, 0, 0 ], [ 0, -0.02345, -0.009827 ], [ 0, -0.02345, 0.009827 ], [ 0, -0.041814, 0 ], [ 0, 0.041814, 0 ] ]

0.001653

null

pbe

true

eb56f4d3c9e80456dc1e1ba48951360d_63_Cs2Nd4Cu2Te2Se6

[ "N", "S", "Th" ]

3

ABC

NSTh

N1 S1 Th1

3

[ 1, 1, 1 ]

3

[ [ 4.519934949, 0, 0 ], [ -2.259967474, 3.914378489, 0 ], [ 0, 0, 4.023100615 ] ]

oqmd-6328180

[ [ 0, 0, 0 ], [ -4.06031258192915e-17, 2.6095899999999994, 0 ], [ 2.25997, 1.30479, 0 ] ]

[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}]

[ "N", "S", "Th" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.84553273, 0, 0 ], [ 0, 8.84553273, 0 ], [ 0, 0, 18.76697591 ] ]

-19.6874

[ -0.001, 0, 0.002 ]

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

0.0053

null

pbe

true

de1c01fe44f4a60b8d85851c482f7249_187_Th1S1N1

[ "Bi", "Os", "Th" ]

9

A6B2C

Bi2OsTh6

Bi2 Os1 Th6

3

[ 1, 1, 1 ]

3

[ [ 8.835857606, 0, 0 ], [ -4.417928803, 7.652077151, 0 ], [ 0, 0, 3.992257886 ] ]

oqmd-9173958

[ [ 4.41793, 2.55069, 0 ], [ 8.714283263815869e-17, 5.10138, 0 ], [ 0, 0, 1.99613 ], [ 6.703400000000001, 0, 0 ], [ 1.06623, 1.84676, 0 ], [ -3.35169729123709, 5.80531, 0 ], [ 3.60942, 0, 1.99613 ], [ -1.8047103389506256, 3.12585, 1.99613 ], [ 2.61322, 4.52623, 1.99613 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}]

[ "Bi", "Bi", "Os", "Th", "Th", "Th", "Th", "Th", "Th" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

[ [ 1.87486781, 0, 0 ], [ 0, 1.87486781, 0 ], [ 0, 0, 1.79642015 ] ]

-67.5755

[ 0, 0, 0, 0, 0, 0, 0.001, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.022275, 0, 0 ], [ 0.011138, 0.019291, 0 ], [ 0.011138, -0.019291, 0 ], [ 0.01166, 0, 0 ], [ -0.00583, 0.010098, 0 ], [ -0.00583, -0.010098, 0 ] ]

0.011899

null

pbe

true

edb3a5291bbaf3bac6244ce010188114_189_Th6Bi2Os1

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

4

ABCD

AlMnNiTi

Al1 Mn1 Ni1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.929254, 2.929254 ], [ 2.929254, 0, 2.929254 ], [ 2.929254, 2.929254, 0 ] ]

oqmd-2265947

[ [ 1.4646200000000014, 1.4646200000000014, 1.4646200000000014 ], [ 0, 0, 0 ], [ 2.9292500000000024, 2.9292500000000024, 2.9292500000000024 ], [ 4.393879999999998, 4.393879999999998, 4.393879999999998 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.6659, 0, 0 ], [ 0, 17.6659, 0 ], [ 0, 0, 17.6659 ] ]

-27.819

[ -0.001, 0.019, -0.002, -0.014 ]

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

0.030688

null

pbe

false

33ca8b02a9b1ddc156c4ff84ace3d3e3_216_Ti1Mn1Al1Ni1

[ "Ba", "N", "O", "Yb" ]

8

ABCD

BaNOYb

Ba1 N1 O1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 5.123867501, 0, 0 ], [ 0, 5.123867501, 0 ], [ 0, 0, 5.390629421 ] ]

oqmd-7076726

[ [ 0, 0, 2.69531 ], [ 2.5619300000000003, 2.5619300000000003, 2.69531 ], [ 2.5619300000000003, 0, 2.67343 ], [ 0, 2.5619300000000003, 2.7171999999999996 ], [ 0, 0, 0 ], [ 2.5619300000000003, 2.5619300000000003, 0 ], [ 2.5619300000000003, 0, 0 ], [ 0, 2.5619300000000003, 0 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "Ba", "Ba", "N", "N", "O", "O", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 23.45122099, 0, 0 ], [ 0, 23.45122099, 0 ], [ 0, 0, 18.25541453 ] ]

-44.29

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.023472 ], [ 0, 0, -0.023472 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.012401 ], [ 0, 0, -0.012401 ] ]

null

pbe

false

f0a6abc223a4acad67a62e7065e46bd8_129_Ba2Yb2N2O2

[ "Cu", "Dy", "Gd" ]

3

ABC

CuDyGd

Cu1 Dy1 Gd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.415435, 3.415435 ], [ 3.415435, 0, 3.415435 ], [ 3.415435, 3.415435, 0 ] ]

oqmd-3271888

[ [ 0, 0, 0 ], [ 1.7077200000000008, 1.7077200000000008, 1.7077200000000008 ], [ 5.123160000000003, 5.123160000000003, 5.123160000000003 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}]

[ "Cu", "Dy", "Gd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 10.62122, 0, 0 ], [ 0, 10.62122, 0 ], [ 0, 0, 10.62122 ] ]

-12.7593

[ 0, 0, 0 ]

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

0.004025

null

pbe

true

b1c0282d08cb32730ffd53e2825978b7_216_Gd1Dy1Cu1

[ "Ge", "Ho", "Nd" ]

6

ABC

GeHoNd

Ge1 Ho1 Nd1

3

[ 1, 1, 1 ]

3

[ [ 5.239101191, 0, 0 ], [ -2.619550596, 4.537194725, 0 ], [ 0, 0, 6.379368474 ] ]

oqmd-5824517

[ [ 2.61955, 1.5124, 3.06461 ], [ 5.995684423137463e-17, 3.0248, 6.254290000000001 ], [ 5.995684423137463e-17, 3.0248, 3.0616099999999995 ], [ 2.61955, 1.5124, 6.251289999999999 ], [ 0, 0, 1.46906 ], [ 0, 0, 4.65874 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Ge", "Ge", "Ho", "Ho", "Nd", "Nd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.88383829, 0, 0 ], [ 0, -0.88383829, 0 ], [ 0, 0, 7.41981028 ] ]

-31.1723

[ -0.001, -0.001, 0.007, 0.007, 0.006, 0.006 ]

[ [ 0, 0, -0.009572 ], [ 0, 0, -0.009572 ], [ 0, 0, 0.013228 ], [ 0, 0, 0.013228 ], [ 0, 0, -0.003656 ], [ 0, 0, -0.003656 ] ]

0.048026

null

pbe

true

22cf4efdf7bf6845cfe82b6e70c0ebbe_194_Nd2Ho2Ge2

[ "Li", "Ni", "Ta", "Te" ]

12

A3BCD

LiNiTaTe3

Li1 Ni1 Ta1 Te3

4

[ 1, 1, 1 ]

3

[ [ 1.838894417, -7.085581927, 0 ], [ 1.838894417, 7.085581927, 0 ], [ 0, 0, 10.221256881 ] ]

oqmd-8899481

[ [ 1.83889, 4.04046, 2.55531 ], [ 1.83889, -4.04046, 7.66594 ], [ 1.83889, -0.4312500000000006, 2.55531 ], [ 1.83889, 0.4312500000000007, 7.66594 ], [ 0, 0, 0 ], [ 0, 0, 5.11063 ], [ 1.83889, -2.0180400000000005, 0.60561 ], [ 1.83889, -5.770190000000002, 2.55531 ], [ 1.83889, -2.0180400000000005, 4.50502 ], [ 1.83889, 2.0180400000000005, 5.71624 ], [ 1.83889, 5.770190000000002, 7.66594 ], [ 1.83889, 2.0180400000000005, 9.61565 ] ]

[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Li", "Li", "Ni", "Ni", "Ta", "Ta", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 8.98989882, 0, 0 ], [ 0, 10.83010084, 0 ], [ 0, 0, 9.79757663 ] ]

-62.3323

[ 0, 0, -0.002, -0.002, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.048737, 0 ], [ 0, -0.048737, 0 ], [ 0, -0.031375, 0 ], [ 0, 0.031375, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.043179, -0.002016 ], [ 0, 0.03123, 0 ], [ 0, -0.043179, 0.002016 ], [ 0, 0.043179, -0.002016 ], [ 0, -0.03123, 0 ], [ 0, 0.043179, 0.002016 ] ]

-0.005028

null

pbe

true

911bafb73fc595bfb52fd751d4c3aab1_63_Li2Ta2Ni2Te6

[ "Ag", "Ir", "O", "P" ]

8

ABCD

AgIrOP

Ag1 Ir1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.366726917, 0, 0 ], [ 0, 6.67619044, 0 ], [ 0, 0, 5.484014335 ] ]

oqmd-5136748

[ [ 0, 3.5991500000000025, 2.313079999999997 ], [ 0, 3.07705, 5.055089999999999 ], [ 1.683359999999999, 6.573549999999999, 0.5077400000000001 ], [ 1.683359999999999, 0.10263999999999993, 3.249749999999999 ], [ 1.683359999999999, 5.1811099999999985, 1.9818800000000016 ], [ 1.683359999999999, 1.4950800000000015, 4.723889999999997 ], [ 0, 1.204519999999998, 2.0742199999999995 ], [ 0, 5.471679999999997, 4.816230000000001 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Ag", "Ag", "Ir", "Ir", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.21667216, 0, 0 ], [ 0, 23.98277619, 0 ], [ 0, 0, 18.88058877 ] ]

-45.842

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

[ [ 0, -0.011145, -0.094939 ], [ 0, 0.011145, -0.094939 ], [ 0, 0.022264, 0.058982 ], [ 0, -0.022264, 0.058982 ], [ 0, 0.03759, 0.023245 ], [ 0, -0.03759, 0.023245 ], [ 0, -0.000827, 0.012712 ], [ 0, 0.000827, 0.012712 ] ]

-0.005673

null

pbe

true

4d50e6e71696303f2b3cbb23a7730ada_26_Ag2P2Ir2O2

[ "Cr", "Ti" ]

8

AB

CrTi

Cr1 Ti1

2

[ 1, 1, 1 ]

3

[ [ 4.996024, 0.528572, 0 ], [ 0.454871, 5.269871, 0 ], [ 0, 0, 4.241734 ] ]

oqmd-2395933

[ [ 0.2165100000000002, 2.333230000000002, 0 ], [ 3.1568000000000023, 3.85421, 0 ], [ 1.3479800000000006, 0.53824, 2.12087 ], [ 4.288259999999998, 2.0601999999999996, 2.12087 ], [ 2.7472000000000008, 1.3035400000000006, 0 ], [ 0.7768599999999997, 4.954989999999997, 0 ], [ 1.7564799999999978, 3.089429999999998, 2.12087 ], [ 4.182870000000002, 4.707869999999999, 2.12087 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Cr", "Cr", "Cr", "Cr", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 11.98446, 1.76909, 0 ], [ 1.76909, 6.55132, 0 ], [ 0, 0, 7.08135 ] ]

-68.9817

[ 0.003, -0.006, -0.006, 0.003, 0.001, 0.002, 0.001, 0.002 ]

[ [ 0.022035, 0.005235, 0 ], [ -0.034401, -0.002137, 0 ], [ 0.034718, 0.008531, 0 ], [ -0.025437, -0.012282, 0 ], [ 0.022928, 0.008809, 0 ], [ -0.023364, 0.004043, 0 ], [ -0.012228, -0.010459, 0 ], [ 0.015748, -0.001739, 0 ] ]

0.007139

null

pbe

false

17c6ba0da8e01945103532cff5de60d6_11_Ti4Cr4

[ "Cu", "La", "Pt", "Zn" ]

8

A4B2CD

CuLa2PtZn4

Cu1 La2 Pt1 Zn4

4

[ 1, 1, 1 ]

3

[ [ 7.378421497, 0, 0 ], [ 0, 2.1530057, 5.003409519 ], [ 0, -2.1530057, 5.003409519 ] ]

oqmd-9824575

[ [ 0, 1.3199572982209964e-17, 2.20331 ], [ 3.68921, -3.3020218602446273e-18, 0.68785 ], [ 0, 1.0913058448905392e-16, 9.3258 ], [ 3.68921, -7.040060667806419e-17, 7.84363 ], [ 2.22243, 5.4224887413215764e-17, 3.52189 ], [ 5.15599, 5.4224887413215764e-17, 3.52189 ], [ 1.37443, -8.772286162415361e-17, 6.461450000000001 ], [ 6.003989999999999, -8.772286162415361e-17, 6.461450000000001 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Cu", "La", "La", "Pt", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.125, 0.5 ]

[ [ 5.45154864, 0, 0 ], [ 0, 8.98439226, 0 ], [ 0, 0, 3.59298959 ] ]

-28.8393

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

[ [ 0, 0, -0.043584 ], [ 0, 0, 0.021191 ], [ 0, 0, -0.024856 ], [ 0, 0, 0.022435 ], [ 0.0096, 0, 0.057464 ], [ -0.0096, 0, 0.057464 ], [ 0.006106, 0, -0.045057 ], [ -0.006106, 0, -0.045057 ] ]

-0.002587

null

pbe

true

f62d2ba9232ad88f734531705a95156f_38_La2Zn4Cu1Pt1

[ "Dy", "Gd", "Ge" ]

6

A3B2C

Dy2GdGe3

Dy2 Gd1 Ge3

3

[ 1, 1, 1 ]

3

[ [ 4.168688594, 0, 0 ], [ 0, 4.168688594, 0 ], [ 0, 0, 8.18986479 ] ]

oqmd-6333823

[ [ 2.08434, 0, 2.8173 ], [ 0, 2.08434, 5.37256 ], [ 0, 0, 0 ], [ 2.08434, 2.08434, 0 ], [ 0, 2.08434, 2.3676299999999997 ], [ 2.08434, 0, 5.82223 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}]

[ "Dy", "Dy", "Gd", "Ge", "Ge", "Ge" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 6.04305462, 0, 0 ], [ 0, 6.04305462, 0 ], [ 0, 0, 3.14065044 ] ]

-32.1482

[ -0.001, -0.002, -0.003, 0, 0, -0.001 ]

[ [ 0, 0, 0.013763 ], [ 0, 0, -0.013763 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.035193 ], [ 0, 0, -0.035193 ] ]

-0.028132

null

pbe

true

a673f09ae5b81656fbbfabf5846ad671_115_Gd1Dy2Ge3

[ "Ba", "O", "Se", "Zn" ]

8

ABCD

BaOSeZn

Ba1 O1 Se1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 4.792498, 0, 0 ], [ 0, 4.792498, 0 ], [ 0, 0, 7.92867 ] ]

oqmd-3467698

[ [ 1.1981300000000017, 1.1981300000000017, 1.4041599999999976 ], [ 3.594370000000002, 3.594370000000002, 6.524510000000002 ], [ 3.594370000000002, 3.594370000000002, 1.020309999999997 ], [ 1.1981300000000017, 1.1981300000000017, 6.908360000000004 ], [ 3.594370000000002, 1.1981300000000017, 3.964330000000004 ], [ 1.1981300000000017, 3.594370000000002, 3.964330000000004 ], [ 3.594370000000002, 3.594370000000002, 2.9187400000000028 ], [ 1.1981300000000017, 1.1981300000000017, 5.009939999999998 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Ba", "Ba", "O", "O", "Se", "Se", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.43276, 0, 0 ], [ 0, 15.43276, 0 ], [ 0, 0, 10.1947 ] ]

-34.9641

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

[ [ 0, 0, 0.047728 ], [ 0, 0, -0.047728 ], [ 0, 0, 0.017344 ], [ 0, 0, -0.017344 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.005578 ], [ 0, 0, -0.005578 ] ]

null

pbe

true

926f98bccbc59625f0f45a9a31712421_129_Ba2Zn2Se2O2

[ "Cl", "Cs", "Ga", "Na" ]

10

A6B2CD

Cl6Cs2GaNa

Cl6 Cs2 Ga1 Na1

4

[ 1, 1, 1 ]

3

[ [ 0, 5.218622609, 5.218622609 ], [ 5.218622609, 0, 5.218622609 ], [ 5.218622609, 5.218622609, 0 ] ]

oqmd-7827922

[ [ 2.40504, 5.21862, 5.21862 ], [ 5.21862, 2.40504, 5.21862 ], [ 5.21862, 5.21862, 8.03221 ], [ 5.21862, 5.21862, 2.40504 ], [ 5.21862, 8.03221, 5.21862 ], [ 8.03221, 5.21862, 5.21862 ], [ 2.60931, 2.60931, 2.60931 ], [ 7.827930000000001, 7.827930000000001, 7.827930000000001 ], [ 0, 0, 0 ], [ 5.21862, 5.21862, 5.21862 ] ]

[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}]

[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cs", "Cs", "Ga", "Na" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 4.91354287, 0, 0 ], [ 0, 4.91354287, 0 ], [ 0, 0, 4.91354287 ] ]

-33.3729

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

[ [ 0.004427, 0, 0 ], [ 0, 0.004427, 0 ], [ 0, 0, -0.004427 ], [ 0, 0, 0.004427 ], [ 0, -0.004427, 0 ], [ -0.004427, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

0c3f761a382f302a7fea24efe0db0d58_225_Cs2Na1Ga1Cl6

[ "Cs", "Te", "Ti", "Y" ]

12

A3BCD

CsTe3TiY

Cs1 Te3 Ti1 Y1

4

[ 1, 1, 1 ]

3

[ [ 2.225479298, -8.688307415, 0 ], [ 2.225479298, 8.688307415, 0 ], [ 0, 0, 11.651748729 ] ]

oqmd-4864642

[ [ 2.22548, 4.239480000000002, 2.9129400000000034 ], [ 2.22548, -4.239480000000002, 8.73881 ], [ 2.22548, -2.081199999999995, 0.6557600000000001 ], [ 2.22548, -7.60706, 2.9129400000000034 ], [ 2.22548, -2.081199999999995, 5.170120000000003 ], [ 2.22548, 2.081199999999995, 6.481630000000001 ], [ 2.22548, 7.607060000000001, 8.73881 ], [ 2.22548, 2.081199999999995, 10.99599 ], [ 2.225480000000001, -0.5729900000000051, 2.9129400000000034 ], [ 2.22548, 0.5729900000000052, 8.73881 ], [ 0, 0, 0 ], [ 0, 0, 5.8258699999999966 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Cs", "Cs", "Te", "Te", "Te", "Te", "Te", "Te", "Ti", "Ti", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 1.12931, 0, 0 ], [ 0, 1.87480947, 0 ], [ 0, 0, 2.50596223 ] ]

-61.728

[ 0.002, 0.002, -0.026, -0.041, -0.026, -0.026, -0.041, -0.026, 1.441, 1.439, 0.171, 0.171 ]

[ [ 0, -0.022581, 0 ], [ 0, 0.022581, 0 ], [ 0, 0.01825, -0.027707 ], [ 0, 0.04326, 0 ], [ 0, 0.01825, 0.027707 ], [ 0, -0.01825, -0.027707 ], [ 0, -0.04326, 0 ], [ 0, -0.01825, 0.027707 ], [ 0, 0.002883, 0 ], [ 0, -0.002883, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.90785

null

pbe

false

85d3ca99c573ada6226aa6e6086638e3_63_Cs2Y2Ti2Te6

[ "K", "Na", "Pb", "Sb" ]

12

A2B2CD

K2NaPbSb2

K2 Na1 Pb1 Sb2

4

[ 1, 1, 1 ]

3

[ [ -3.608432362, 8.361197359, 3.676124486 ], [ 3.608432362, -8.361197359, 3.676124486 ], [ 3.608432362, 8.361197359, -3.676124486 ] ]

oqmd-7735704

[ [ -1.84606, 5.465410000000001, 3.67612 ], [ 1.7623699999999998, 2.8957900000000008, 3.67612 ], [ 1.8460600000000005, 5.465410000000001, -8.344285927395324e-17 ], [ 5.454489999999999, 2.89579, 1.5537534805449607e-16 ], [ 1.5306153972151932e-17, 2.832760715807568e-17, 1.83806 ], [ -1.6790715217088858e-16, 3.180032356553403e-16, 5.51419 ], [ 3.1589627528202507e-16, 8.361199999999998, 1.83806 ], [ 3.60843, 6.091588534678959e-16, 1.83806 ], [ 1.89357, -1.83431, 3.67612 ], [ 1.89357, 1.8343100000000008, -3.033822016197034e-16 ], [ 1.71486, 6.526890000000001, 3.67612 ], [ 1.71486, 10.1955, 4.3353189472804407e-16 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]

[ "K", "K", "K", "K", "Na", "Na", "Pb", "Pb", "Sb", "Sb", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 3.01250832, 0, 0 ], [ 0, 2.86680167, 0 ], [ 0, 0, 2.79687519 ] ]

-35.4938

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

[ [ 0.003078, 0.002956, 0 ], [ 0.003078, -0.002956, 0 ], [ -0.003078, 0.002956, 0 ], [ -0.003078, -0.002956, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.009778, -0.0172, 0 ], [ -0.009778, 0.0172, 0 ], [ 0.009778, -0.0172, 0 ], [ 0.009778, 0.0172, 0 ] ]

null

pbe

false

74120b1f6ea37c0241b163458557ada0_72_K4Na2Sb4Pb2

[ "Pd", "Sn", "Ti" ]

24

A2BC

Pd2SnTi

Pd2 Sn1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 4.557947, 0, 0 ], [ 0, 6.447712, 0 ], [ 0, 0, 13.670886 ] ]

oqmd-3008756

[ [ 2.278970000000002, 1.6118200000000018, 0 ], [ 2.278970000000002, 4.835889999999997, 0 ], [ 0.001719999999999998, 1.611449999999997, 2.278449999999993 ], [ 0.001719999999999998, 4.836260000000002, 2.278449999999993 ], [ 2.280710000000001, 1.6123999999999994, 4.55701 ], [ 2.280710000000001, 4.835319999999999, 4.55701 ], [ 0, 1.612030000000001, 6.835439999999995 ], [ 0, 4.835679999999997, 6.835439999999995 ], [ 2.2772499999999996, 1.6123999999999994, 9.113879999999996 ], [ 2.2772499999999996, 4.835319999999999, 9.113879999999996 ], [ 4.5562200000000015, 1.611449999999997, 11.392449999999997 ], [ 4.5562200000000015, 4.836260000000002, 11.392449999999997 ], [ 0, 3.2238500000000028, 0 ], [ 2.280470000000001, 0, 2.278629999999996 ], [ 0.0014899999999999985, 3.2238500000000028, 4.556820000000005 ], [ 2.278970000000002, 0, 6.835439999999995 ], [ 4.556460000000001, 3.2238500000000028, 9.114059999999998 ], [ 2.277479999999999, 0, 11.39226 ], [ 0, 0, 0 ], [ 2.2805099999999987, 3.2238500000000028, 2.2783800000000047 ], [ 0.0015500000000000004, 0, 4.557069999999997 ], [ 2.278970000000002, 3.2238500000000028, 6.835439999999995 ], [ 4.556399999999998, 0, 9.113809999999994 ], [ 2.2774400000000012, 3.2238500000000028, 11.39252 ] ]

[{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 14.37131, 0, 0.15038 ], [ 0, 14.16433, 0 ], [ 0.15038, 0, 14.69698 ] ]

-147.045

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

[ [ 0, 0.003624, 0 ], [ 0, -0.003624, 0 ], [ 0.00041, -0.001066, 0.000809 ], [ 0.00041, 0.001066, 0.000809 ], [ 0.000367, 0.001774, -0.000399 ], [ 0.000367, -0.001774, -0.000399 ], [ 0, -0.002447, 0 ], [ 0, 0.002447, 0 ], [ -0.000367, 0.001774, 0.000399 ], [ -0.000367, -0.001774, 0.000399 ], [ -0.00041, -0.001066, -0.000809 ], [ -0.00041, 0.001066, -0.000809 ], [ 0, 0, 0 ], [ 0.001566, 0, 0.001541 ], [ 0.001642, 0, -0.001636 ], [ 0, 0, 0 ], [ -0.001642, 0, 0.001636 ], [ -0.001566, 0, -0.001541 ], [ 0, 0, 0 ], [ -0.000754, 0, -0.000227 ], [ -0.00082, 0, 0.000159 ], [ 0, 0, 0 ], [ 0.00082, 0, -0.000159 ], [ 0.000754, 0, 0.000227 ] ]

0.002177

null

pbe

false

9ec8e70846a2cd8a88c72300feff6337_225_Ti6Sn6Pd12

[ "Be", "Lu", "V" ]

4

A2BC

BeLuV2

Be1 Lu1 V2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.12198, 3.12198 ], [ 3.12198, 0, 3.12198 ], [ 3.12198, 3.12198, 0 ] ]

oqmd-2345849

[ [ 3.12198, 3.12198, 3.12198 ], [ 1.56099, 1.56099, 1.56099 ], [ 0, 0, 0 ], [ 4.68297, 4.68297, 4.68297 ] ]

[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Be", "Lu", "V", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 31.63501, 0, 0 ], [ 0, 31.63501, 0 ], [ 0, 0, 31.63501 ] ]

-24.6935

[ -0.007, 0.137, 1.388, -1.111 ]

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

0.444988

null

pbe

false

84e62071b8b82d54f7028aa28d9339f4_216_Lu1Be1V2

[ "Al", "Cd", "Se", "Te" ]

7

A3B2CD

Al2CdSe3Te

Al2 Cd1 Se3 Te1

4

[ 1, 1, 1 ]

3

[ [ 5.923030288, 0, 0 ], [ -0.138869114, 5.999824722, 0 ], [ -2.846235049, -2.867605231, 5.543803958 ] ]

oqmd-6717338

[ [ 0.0006600000000000616, 3.1325299999999996, 2.82296 ], [ -2.941080000000001, 3.0729599999999992, 5.502510000000001 ], [ -0.006830000000000137, 0.1649900000000002, 5.521929999999999 ], [ 1.3094199999999996, 4.66599, 1.47433 ], [ -1.4932000000000003, -1.52545, 4.01956 ], [ 1.5874599999999992, 1.7399499999999992, 4.02192 ], [ 4.433630000000001, 1.3440699999999997, 1.58389 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Al", "Al", "Cd", "Se", "Se", "Se", "Te" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.14285714285714285, 0.42857142857142855, 0.14285714285714285 ]

[ [ 4.76941859, 0.05361621, -0.24042118 ], [ 0.05361621, 5.15678986, -0.21674538 ], [ -0.24042118, -0.21674538, 5.30590684 ] ]

-27.0437

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

[ [ -0.010671, -0.006896, -0.009312 ], [ -0.015615, 0.010333, -0.003592 ], [ 0.006304, -0.013432, -0.000801 ], [ -0.008489, -0.001593, -0.008914 ], [ 0.014619, -0.008674, -0.006982 ], [ 0.000242, 0.028559, 0.010313 ], [ 0.01361, -0.008297, 0.019288 ] ]

null

pbe

true

dfdae2455efe7773ca7e5bb9fe1ebd2b_1_Al2Cd1Te1Se3

[ "Be", "In", "Sc", "V" ]

4

ABCD

BeInScV

Be1 In1 Sc1 V1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.267969, 3.267969 ], [ 3.267969, 0, 3.267969 ], [ 3.267969, 3.267969, 0 ] ]

oqmd-2264285

[ [ 0, 0, 0 ], [ 1.6339800000000009, 1.6339800000000009, 1.6339800000000009 ], [ 4.901960000000001, 4.901960000000001, 4.901960000000001 ], [ 3.267969999999998, 3.267969999999998, 3.267969999999998 ] ]

[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Be", "In", "Sc", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.30139, 0, 0 ], [ 0, 5.30139, 0 ], [ 0, 0, 5.30139 ] ]

-20.7673

[ -0.034, 0.026, 0.684, 3.126 ]

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

4.42776

null

pbe

false

c6eb782c469caf77b597b9917c52b892_216_Sc1Be1V1In1

[ "Ce", "N", "O", "Sm" ]

8

ABCD

CeNOSm

Ce1 N1 O1 Sm1

4

[ 1, 1, 1 ]

3

[ [ 4.435976017, 0, 0 ], [ 0, 4.435976017, 0 ], [ 0, 0, 8.025974903 ] ]

oqmd-4986031

[ [ 0, 0, 4.012990000000002 ], [ 2.217989999999999, 2.217989999999999, 4.012990000000002 ], [ 2.217989999999999, 0, 2.8407199999999997 ], [ 0, 2.217989999999999, 5.185250000000001 ], [ 0, 0, 0 ], [ 2.217989999999999, 2.217989999999999, 0 ], [ 0, 2.217989999999999, 0.7863199999999997 ], [ 2.217989999999999, 0, 7.239649999999997 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Ce", "Ce", "N", "N", "O", "O", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 19.13958568, 0, 0 ], [ 0, 19.13958568, 0 ], [ 0, 0, 10.97158635 ] ]

-57.3036

[ 0.178, 0.178, 0.015, 0.015, 0.001, 0.001, 0.143, 0.143 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.106989 ], [ 0, 0, -0.106989 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.038388 ], [ 0, 0, 0.038388 ] ]

1.52846

null

pbe

false

993c9447f783f20b275227015d1dce0a_129_Ce2Sm2N2O2

[ "Er", "Ti" ]

4

AB

ErTi

Er1 Ti1

2

[ 1, 1, 1 ]

3

[ [ 2.583147, -4.474136, 0 ], [ 2.583147, 4.474136, 0 ], [ 0, 0, 5.677337 ] ]

oqmd-4136360

[ [ 2.583149999999999, 1.4913699999999976, 2.4838899999999984 ], [ 0, 0, 5.322559999999998 ], [ 0, 0, 2.483780000000002 ], [ 2.583149999999999, 1.4913699999999976, 5.322450000000003 ] ]

[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Er", "Er", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 2.76732, 0, 0 ], [ 0, 2.76731, 0 ], [ 0, 0, 3.33688 ] ]

-18.5126

[ 0.385, 0.385, 1.229, 1.229 ]

[ [ 0, 0, 0.001902 ], [ 0, 0, 0.001902 ], [ 0, 0, -0.001902 ], [ 0, 0, -0.001902 ] ]

3.3543

null

pbe

false

3d8da58770e1805b0c7bd990262ae9fb_194_Er2Ti2

[ "Ge", "Zr" ]

12

A2B

GeZr2

Ge1 Zr2

2

[ 1, 1, 1 ]

3

[ [ 5.113455, 0, 0 ], [ 0, 9.205462, 0 ], [ 0, 0, 5.12082 ] ]

oqmd-2606935

[ [ 4.690159999999998, 0, 0 ], [ 2.133430000000002, 4.602740000000001, 0 ], [ 2.127730000000002, 0, 2.56041 ], [ 4.684459999999998, 4.602740000000001, 2.56041 ], [ 2.1324900000000016, 1.4295800000000014, 0 ], [ 4.689209999999998, 3.1731400000000045, 0 ], [ 4.689209999999998, 6.032320000000002, 0 ], [ 2.1324900000000016, 7.775879999999996, 0 ], [ 4.685399999999998, 1.4295999999999962, 2.56041 ], [ 2.128670000000002, 3.173150000000002, 2.56041 ], [ 2.128670000000002, 6.032310000000004, 2.56041 ], [ 4.685399999999998, 7.7758699999999985, 2.56041 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "Ge", "Ge", "Ge", "Ge", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 5.2174, 0, 0 ], [ 0, 8.62863, 0 ], [ 0, 0, 4.08098 ] ]

-92.7577

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

[ [ -0.008638, 0, 0 ], [ -0.008638, 0, 0 ], [ 0.008638, 0, 0 ], [ 0.008638, 0, 0 ], [ -0.005123, 0.017181, 0 ], [ -0.005123, -0.017181, 0 ], [ -0.005123, 0.017181, 0 ], [ -0.005123, -0.017181, 0 ], [ 0.005123, 0.017181, 0 ], [ 0.005123, -0.017181, 0 ], [ 0.005123, 0.017181, 0 ], [ 0.005123, -0.017181, 0 ] ]

0.010352

null

pbe

true

8893c7c14f1d8a12a24556f66802e55d_63_Zr8Ge4

[ "C", "Er", "I" ]

6

ABC

CErI

C1 Er1 I1

3

[ 1, 1, 1 ]

3

[ [ 3.625810864, -1.932992534, 0 ], [ 3.625810864, 1.932992534, 0 ], [ -0.6981015, 0, 11.21166198 ] ]

oqmd-5386133

[ [ 3.8620200000000007, -1.2451686760787637e-17, 5.288609999999999 ], [ 2.6915000000000004, -1.9144748448484307e-15, 5.923050000000001 ], [ 5.93126, -1.843882307594611e-15, 4.257420000000001 ], [ 0.6222600000000013, -2.567324199397458e-17, 6.9542399999999995 ], [ 1.1447700000000025, 1.2224602215393525e-17, 2.165500000000005 ], [ 5.40875, -7.085547215433447e-17, 9.046169999999996 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]

[ "C", "C", "Er", "Er", "I", "I" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.13331321, 0, -0.36912833 ], [ 0, 1.81905329, 0 ], [ -0.36912833, 0, 2.23939291 ] ]

-35.7183

[ 0, 0, -0.001, -0.001, 0, 0 ]

[ [ 0.043522, 0, 0.006861 ], [ -0.043522, 0, -0.006861 ], [ 0.010565, 0, -0.022972 ], [ -0.010565, 0, 0.022972 ], [ -0.003678, 0, -0.000944 ], [ 0.003678, 0, 0.000944 ] ]

-0.019834

null

pbe

true

62d7ecf32e623d481cee3e0a02531f41_12_Er2C2I2

[ "Ge", "In", "V" ]

4

A2BC

Ge2InV

Ge2 In1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.398213002, 3.398213002 ], [ 3.398213002, 0, 3.398213002 ], [ 3.398213002, 3.398213002, 0 ] ]

oqmd-4952669

[ [ 1.6991099999999963, 1.6991099999999963, 1.6991099999999963 ], [ 3.398209999999998, 3.398209999999998, 3.398209999999998 ], [ 5.097320000000002, 5.097320000000002, 5.097320000000002 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ge", "Ge", "In", "V" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 3.75324302, 0, 0 ], [ 0, 3.75324302, 0 ], [ 0, 0, 3.75324302 ] ]

-19.1735

[ -0.001, -0.001, 0.046, 2.938 ]

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

3.41445

null

pbe

false

9853e57399c0cbf9100c57ed5a843f01_216_V1In1Ge2

[ "Bi", "Cr", "O" ]

6

A4BC

BiCrO4

Bi1 Cr1 O4

3

[ 1, 1, 1 ]

3

[ [ 3.269751849, -3.335953581, 0 ], [ 3.269751849, 3.335953581, 0 ], [ 0, 0, 3.265771079 ] ]

oqmd-9072654

[ [ 0, 0, 0 ], [ 3.2697500000000006, -8.657401192929159e-17, 1.63289 ], [ 2.07582, 1.6877650527688406e-17, 0 ], [ 4.46368, -1.9002567438627158e-16, 0 ], [ 3.2697500000000006, -1.9742, 1.63289 ], [ 3.2697500000000006, 1.9741999999999995, 1.63289 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Bi", "Cr", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 66.70640011, 0, 0 ], [ 0, 70.06292982, 0 ], [ 0, 0, 59.38906744 ] ]

-38.7674

[ 0.026, 2.97, -0.03, -0.03, -0.006, -0.006 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.046695, 0, 0 ], [ -0.046695, 0, 0 ], [ 0, -0.071794, 0 ], [ 0, 0.071794, 0 ] ]

2.99342

null

pbe

false

2ecb268d05c1f3d5f699c9833361cfda_65_Cr1Bi1O4

[ "Ag", "Er", "Pb", "Te" ]

24

A3BCD

AgErPbTe3

Ag1 Er1 Pb1 Te3

4

[ 1, 1, 1 ]

3

[ [ 11.281121121, 0, 0 ], [ 0, 4.346541994, 0 ], [ 0, 0, 14.690889554 ] ]

oqmd-5657597

[ [ 8.571719999999994, 1.0866400000000018, 3.235139999999996 ], [ 2.931160000000004, 1.0866400000000018, 4.110299999999999 ], [ 8.349970000000004, 3.259910000000001, 10.580589999999995 ], [ 2.7094100000000023, 3.259910000000001, 11.45575 ], [ 5.874389999999997, 3.259910000000001, 3.5657200000000056 ], [ 0.2338300000000005, 3.259910000000001, 3.779720000000004 ], [ 11.0473, 1.0866400000000018, 10.911170000000007 ], [ 5.406739999999998, 1.0866400000000018, 11.125170000000006 ], [ 8.781529999999995, 3.259910000000001, 0.2115399999999993 ], [ 3.140970000000005, 3.259910000000001, 7.1338999999999935 ], [ 8.140160000000002, 1.0866400000000018, 7.556990000000003 ], [ 2.499600000000001, 1.0866400000000018, 14.479349999999997 ], [ 6.445769999999997, 1.0866400000000018, 1.4655700000000005 ], [ 10.897109999999998, 1.0866400000000018, 1.6329899999999988 ], [ 3.011349999999996, 3.259910000000001, 2.3049100000000022 ], [ 8.651920000000002, 3.259910000000001, 5.0405300000000075 ], [ 5.256549999999997, 1.0866400000000018, 5.712449999999995 ], [ 0.8052100000000005, 1.0866400000000018, 5.879870000000002 ], [ 10.475920000000002, 3.259910000000001, 8.811019999999994 ], [ 6.0245799999999985, 3.259910000000001, 8.97844 ], [ 2.6292099999999947, 1.0866400000000018, 9.650360000000004 ], [ 8.269769999999996, 1.0866400000000018, 12.385979999999993 ], [ 0.38401999999999975, 3.259910000000001, 13.057899999999998 ], [ 4.83536, 3.259910000000001, 13.225320000000002 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ag", "Ag", "Ag", "Ag", "Er", "Er", "Er", "Er", "Pb", "Pb", "Pb", "Pb", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.34801261, 0, 0 ], [ 0, 5.21330097, 0 ], [ 0, 0, 5.00785136 ] ]

-99.0804

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

[ [ -0.00148, 0, 0.032317 ], [ -0.00148, 0, -0.032317 ], [ 0.00148, 0, 0.032317 ], [ 0.00148, 0, -0.032317 ], [ 0.008321, 0, 0.001723 ], [ 0.008321, 0, -0.001723 ], [ -0.008321, 0, 0.001723 ], [ -0.008321, 0, -0.001723 ], [ -0.005056, 0, 0.009496 ], [ -0.005056, 0, -0.009496 ], [ 0.005056, 0, 0.009496 ], [ 0.005056, 0, -0.009496 ], [ 0.006006, 0, 0.03263 ], [ -0.003633, 0, -0.016385 ], [ 0.006535, 0, -0.009825 ], [ 0.006535, 0, 0.009825 ], [ -0.003633, 0, 0.016385 ], [ 0.006006, 0, -0.03263 ], [ -0.006006, 0, 0.03263 ], [ 0.003633, 0, -0.016385 ], [ -0.006535, 0, -0.009825 ], [ -0.006535, 0, 0.009825 ], [ 0.003633, 0, 0.016385 ], [ -0.006006, 0, -0.03263 ] ]

0.013991

null

pbe

true

070f4dcf6264165eb95f2295e47dc7f2_62_Er4Ag4Te12Pb4

[ "Ge", "Sc", "Zn" ]

4

A2BC

GeScZn2

Ge1 Sc1 Zn2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.269004, 3.269004 ], [ 3.269004, 0, 3.269004 ], [ 3.269004, 3.269004, 0 ] ]

oqmd-2283862

[ [ 1.6345099999999972, 1.6345099999999972, 1.6345099999999972 ], [ 0, 0, 0 ], [ 3.268999999999998, 3.268999999999998, 3.268999999999998 ], [ 4.903510000000002, 4.903510000000002, 4.903510000000002 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Ge", "Sc", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 6.75229, 0.09778, 0.09778 ], [ 0.09778, 6.75229, 0.09778 ], [ 0.09778, 0.09778, 6.75229 ] ]

-14.1354

[ 0, -0.001, 0, 0 ]

[ [ -0.000077, -0.000077, -0.000077 ], [ -0.000125, -0.000125, -0.000125 ], [ 0.000071, 0.000071, 0.000071 ], [ 0.000131, 0.000131, 0.000131 ] ]

-0.003141

null

pbe

true

0838256c0697c83b349aa3a5f38d7a56_216_Sc1Zn2Ge1