LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Ge", "P", "Si" ]

32

A18B13C

Ge13PSi18

Ge13 P1 Si18

3

[ 1, 1, 1 ]

3

[ [ 5.550628716, 0, 0 ], [ 0, 3.952613625, 0 ], [ -0.046516185, 0, 31.362818033 ] ]

oqmd-7600234

[ [ 1.35329, 0, 0.00466 ], [ 0.02654, 1.97631, 3.87293 ], [ 2.72042, 0, 5.89579 ], [ 4.18394, 1.97631, 5.916849999999999 ], [ 0.010359999999999996, 1.97631, 11.69973 ], [ 4.1060799999999995, 1.97631, 13.69296 ], [ 1.39929, 0, 15.69687 ], [ 5.4985, 1.97631, 15.71885 ], [ 0.00663, 1.97631, 19.58469 ], [ 4.11007, 1.97631, 21.5884 ], [ 1.33807, 0, 23.55533 ], [ 0.000479999999999996, 1.97631, 27.42104 ], [ 4.04986, 1.97631, 29.4034 ], [ 2.68922, 0, 29.3751 ], [ 5.509009999999998, 1.97631, 0.01201 ], [ 4.14928, 1.97631, 1.93299 ], [ 2.8260099999999997, 0, 1.95287 ], [ 1.41179, 0, 3.85694 ], [ 0.01058, 1.97631, 7.8959 ], [ 1.34365, 0, 7.89824 ], [ 4.11886, 1.97631, 9.76349 ], [ 2.7808, 0, 9.788919999999996 ], [ 1.4046599999999998, 0, 11.72145 ], [ 2.7250399999999995, 0, 13.67785 ], [ 4.101239999999999, 1.97631, 17.66977 ], [ 2.7827999999999995, 0, 17.682899999999997 ], [ 1.39551, 0, 19.59784 ], [ 2.7196599999999997, 0, 21.554449999999996 ], [ 5.49263, 1.97631, 23.56443 ], [ 4.11549, 1.97631, 25.46899 ], [ 2.78563, 0, 25.52471 ], [ 1.39629, 0, 27.451879999999996 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "P", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.40625, 0.03125, 0.5625 ]

[ [ 2.77177515, 0, -0.23878668 ], [ 0, 3.35565277, 0 ], [ -0.23878668, 0, 2.54542966 ] ]

-162.088

[ 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, 0 ]

[ [ -0.068953, 0, -0.010616 ], [ 0.010224, 0, -0.021473 ], [ 0.015418, 0, -0.004864 ], [ 0.017283, 0, 0.000702 ], [ 0.003798, 0, -0.0193 ], [ -0.023381, 0, -0.029081 ], [ 0.016206, 0, 0.0015 ], [ -0.001652, 0, -0.005452 ], [ 0.010395, 0, 0.026129 ], [ -0.025803, 0, 0.032352 ], [ -0.000218, 0, 0.041273 ], [ 0.002688, 0, 0.013503 ], [ -0.028308, 0, -0.039316 ], [ -0.037152, 0, 0.004656 ], [ -0.050658, 0, -0.030801 ], [ 0.017642, 0, -0.025244 ], [ -0.000249, 0, -0.023966 ], [ 0.030219, 0, -0.016805 ], [ -0.001832, 0, -0.006156 ], [ 0.003859, 0, -0.013209 ], [ 0.00518, 0, -0.028668 ], [ -0.002993, 0, -0.0124 ], [ 0.007131, 0, -0.014615 ], [ -0.004436, 0, -0.017611 ], [ 0.007916, 0, 0.015933 ], [ 0.000355, 0, 0.017463 ], [ 0.027463, 0, 0.026896 ], [ 0.006259, 0, 0.044671 ], [ -0.003333, 0, 0.021825 ], [ 0.015275, 0, 0.025134 ], [ 0.025091, 0, 0.037011 ], [ 0.026564, 0, 0.010531 ] ]

null

pbe

false

1738cf0556da3eabeddb3faefc7ccc6a_6_Si18Ge13P1

[ "Ag", "B", "N", "O" ]

16

ABCD

AgBNO

Ag1 B1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.266335, 0, 0 ], [ 0, 4.622459, 0 ], [ 0, 0, 7.704869 ] ]

oqmd-4575831

[ [ 0.049100000000000005, 2.443960000000001, 2.680770000000003 ], [ 2.182279999999998, 4.489730000000001, 2.680770000000003 ], [ 0.049100000000000005, 0.13273000000000007, 5.024089999999997 ], [ 2.182279999999998, 2.1785100000000015, 5.024089999999997 ], [ 0.022809999999999993, 0.4081799999999998, 0.6859800000000001 ], [ 2.1559799999999982, 1.9030600000000015, 0.6859800000000001 ], [ 0.022809999999999993, 2.719399999999999, 7.018899999999997 ], [ 2.1559799999999982, 4.214269999999999, 7.018899999999997 ], [ 0.07355000000000021, 0.1637299999999998, 2.157169999999997 ], [ 2.206720000000001, 2.1474900000000017, 2.157169999999997 ], [ 0.07355000000000021, 2.474969999999999, 5.547700000000003 ], [ 2.206720000000001, 4.458719999999998, 5.547700000000003 ], [ 2.8512300000000015, 0.616590000000002, 0.1918100000000003 ], [ 0.7180499999999983, 1.694630000000002, 0.1918100000000003 ], [ 2.8512300000000015, 2.927819999999998, 7.513060000000002 ], [ 0.7180499999999983, 4.005869999999999, 7.513060000000002 ] ]

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

[ "Ag", "Ag", "Ag", "Ag", "B", "B", "B", "B", "N", "N", "N", "N", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 43.85179, 0, 0 ], [ 0, 44.33257, 0.04538 ], [ 0, 0.04538, 50.17284 ] ]

-98.604

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

[ [ 0.002515, 0.015085, -0.011812 ], [ 0.002767, -0.016, -0.010974 ], [ 0.002767, 0.016, 0.010974 ], [ 0.002515, -0.015085, 0.011812 ], [ -0.008976, 0.000319, 0.048353 ], [ -0.009039, -0.001105, 0.045692 ], [ -0.009039, 0.001105, -0.045692 ], [ -0.008976, -0.000319, -0.048353 ], [ 0.006543, 0.000488, -0.037558 ], [ 0.006784, 0.000189, -0.035292 ], [ 0.006784, -0.000189, 0.035292 ], [ 0.006543, -0.000488, 0.037558 ], [ -0.000415, 0.006938, 0.018129 ], [ -0.000179, -0.006566, 0.017992 ], [ -0.000179, 0.006566, -0.017992 ], [ -0.000415, -0.006938, -0.018129 ] ]

null

pbe

true

e2906c451172b2cebbdb380a5b869389_29_Ag4B4N4O4

[ "Al", "Hf", "Ni", "Pd" ]

8

A3B2C2D

Al2Hf2NiPd3

Al2 Hf2 Ni1 Pd3

4

[ 1, 1, 1 ]

3

[ [ 4.251203839, 0, 0 ], [ -2.125601919, 3.681650521, 0 ], [ 0, 0, 8.432439215 ] ]

oqmd-6847154

[ [ -7.856865013178481e-17, 2.4544300000000003, 0.11334 ], [ -7.856865013178481e-17, 2.4544300000000003, 4.193590000000001 ], [ 2.1256, 1.2272200000000002, 2.04215 ], [ 0, 0, 6.379050000000001 ], [ 0, 0, 0.69261 ], [ 0, 0, 3.41901 ], [ 2.1256, 1.2272200000000002, 4.93803 ], [ 2.1256, 1.2272200000000002, 7.73576 ] ]

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

[ "Al", "Al", "Hf", "Hf", "Ni", "Pd", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.125, 0.375 ]

[ [ -5.34196798, 0, 0 ], [ 0, -5.34196798, 0 ], [ 0, 0, 2.84394708 ] ]

-54.6652

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

[ [ 0, 0, 0.003134 ], [ 0, 0, -0.022135 ], [ 0, 0, -0.014758 ], [ 0, 0, 0.033582 ], [ 0, 0, 0.001556 ], [ 0, 0, 0.016745 ], [ 0, 0, 0.01293 ], [ 0, 0, -0.031054 ] ]

0.005561

null

pbe

true

554723de628b461c1f30402e6201c752_156_Hf2Al2Ni1Pd3

[ "Ba", "C", "Cl", "N" ]

7

A2B2C2D

Ba2CCl2N2

Ba2 C1 Cl2 N2

4

[ 1, 1, 1 ]

3

[ [ 5.01340166, -2.292066513, 0 ], [ 5.01340166, 2.292066513, 0 ], [ -0.976055661, 0, 7.672827696 ] ]

oqmd-5415941

[ [ 2.996999999999997, 4.114905511601034e-17, 1.7527599999999994 ], [ 6.053740000000004, 8.231086703972666e-17, 5.92007 ], [ 0, 0, 0 ], [ 6.015499999999998, 4.4882137382579304e-17, 2.7140899999999997 ], [ 3.0352500000000036, -3.716210892383892e-18, 4.95874 ], [ 8.84772, 1.2611854847162088e-16, 0.3897000000000001 ], [ 0.20302999999999977, -2.1334996563803078e-17, 7.28313 ] ]

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

[ "Ba", "Ba", "C", "Cl", "Cl", "N", "N" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.14285714285714285, 0.2857142857142857, 0.2857142857142857 ]

[ [ 5.75789456, 0, 1.11665675 ], [ 0, 8.32564496, 0 ], [ 1.11665675, 0, 7.44859448 ] ]

-44.4441

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

[ [ 0.01441, 0, 0.050456 ], [ -0.01441, 0, -0.050456 ], [ 0, 0, 0 ], [ -0.013132, 0, -0.006931 ], [ 0.013132, 0, 0.006931 ], [ 0.127499, 0, -0.034895 ], [ -0.127499, 0, 0.034895 ] ]

null

pbe

false

41302f90b0d73af430a5c08d3bb33c52_12_Ba2C1N2Cl2

[ "Ba", "Fe", "O", "Pa" ]

9

A5B2CD

BaFe2O5Pa

Ba1 Fe2 O5 Pa1

4

[ 1, 1, 1 ]

3

[ [ 3.895410116, 0, 0 ], [ 0, 4.101565808, 0 ], [ 0, 0, 7.845152933 ] ]

oqmd-9234311

[ [ 0, 0, 0 ], [ 1.9477100000000005, 2.05078, 2.0297400000000003 ], [ 1.9477100000000005, 2.05078, 5.815410000000001 ], [ 1.9477100000000005, 2.05078, 0 ], [ 1.9477100000000005, 0, 2.510320000000001 ], [ 0, 2.05078, 2.54729 ], [ 0, 2.05078, 5.297860000000001 ], [ 1.9477100000000005, 0, 5.33483 ], [ 0, 0, 3.92258 ] ]

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

[ "Ba", "Fe", "Fe", "O", "O", "O", "O", "O", "Pa" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.5555555555555556, 0.1111111111111111 ]

[ [ 43.01659211, 0, 0 ], [ 0, 45.06063619, 0 ], [ 0, 0, 46.33447231 ] ]

-67.3966

[ -0.007, 3.689, 3.689, 0.066, 0.072, 0.095, 0.095, 0.072, -0.964 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.009654 ], [ 0, 0, -0.009654 ], [ 0, 0, 0 ], [ 0, 0, -0.040291 ], [ 0, 0, 0.037778 ], [ 0, 0, -0.037778 ], [ 0, 0, 0.040291 ], [ 0, 0, 0 ] ]

6.99904

null

pbe

false

751925d4778f4b0058824311b8962505_47_Ba1Pa1Fe2O5

[ "In", "Si", "Tb", "Y" ]

7

A3B2CD

In3Si2TbY

In3 Si2 Tb1 Y1

4

[ 1, 1, 1 ]

3

[ [ 5.336783792, -2.14170927, 0 ], [ 5.336783792, 2.14170927, 0 ], [ -1.216858784, 0, 6.893560975 ] ]

oqmd-9749480

[ [ 6.992860000000001, -6.406563293742182e-17, 2.41369 ], [ -0.6084893231109892, 0, 3.4471200000000004 ], [ 2.46446, -1.6895054215639479e-16, 4.48038 ], [ 0.8445200000000002, 1.050652473983076e-17, 0.81237 ], [ 8.610610000000001, 5.107004052798027e-17, 6.07988 ], [ 3.839430000000001, -7.409608321928231e-18, 1.1622600000000003 ], [ 5.618249999999999, -4.2390581856812593e-17, 5.73175 ] ]

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

[ "In", "In", "In", "Si", "Si", "Tb", "Y" ]

2024-11-01 00:00:00

[ 0.42857142857142855, 0.2857142857142857, 0.14285714285714285, 0.14285714285714285 ]

[ [ 3.99051415, 0, -0.61190935 ], [ 0, 4.32963558, 0 ], [ -0.61190935, 0, 6.5140522 ] ]

-33.2442

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

[ [ 0.010655, 0, -0.009782 ], [ 0.000658, 0, -0.00133 ], [ -0.008418, 0, 0.006975 ], [ -0.043413, 0, -0.075984 ], [ 0.043914, 0, 0.079567 ], [ 0.0011, 0, -0.031301 ], [ -0.004496, 0, 0.031854 ] ]

-0.001243

null

pbe

true

f0eac01326cf5279fe2f1d6cccba5007_8_Tb1Y1In3Si2

[ "Cd", "Cu", "S" ]

6

A3B2C

CdCu2S3

Cd1 Cu2 S3

3

[ 1, 1, 1 ]

3

[ [ -1.926863612, 5.807352636, 2.705573575 ], [ 1.926863612, -5.807352636, 2.705573575 ], [ 1.926863612, 5.807352636, -2.705573575 ] ]

oqmd-5195149

[ [ 3.2522663585170272e-18, -9.758782537218912e-17, 1.2998499999999995 ], [ -1.8574344221758952e-15, 3.83733, 1.3929400000000012 ], [ -1.964055562682665e-15, 7.777380000000003, 1.392940000000001 ], [ 1.9268599999999991, -3.684289999999998, 2.583989999999999 ], [ -6.634653543117459e-16, 5.807350000000003, 0.2644600000000009 ], [ 1.9268599999999991, 3.6842899999999994, 2.583989999999999 ] ]

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

[ "Cd", "Cu", "Cu", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ [ 17.53452289, 0, 0 ], [ 0, 19.10105968, 0 ], [ 0, 0, 18.58368397 ] ]

-22.4342

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

[ [ 0, 0, 0.020589 ], [ 0, -0.020105, -0.009014 ], [ 0, 0.020105, -0.009014 ], [ 0, 0.0324, -0.016729 ], [ 0, 0, 0.030896 ], [ 0, -0.0324, -0.016729 ] ]

null

pbe

true

17622e5d70b6c5c94146a0d0619d3dcc_44_Cd1Cu2S3

[ "Cr", "Mo", "Os" ]

8

A6BC

CrMoOs6

Cr1 Mo1 Os6

3

[ 1, 1, 1 ]

3

[ [ 5.488920897, 0, 0 ], [ -2.744460448, 4.753544936, 0 ], [ 0, 0, 4.334717381 ] ]

oqmd-6793482

[ [ 0, 0, 2.16736 ], [ 1.7960338741014675e-16, 3.16903, 0 ], [ 1.33931, 0.77325, 0 ], [ 4.14961, 0.77325, 0 ], [ 2.74446, 3.2070399999999997, 0 ], [ 2.74446, 0.011220000000000004, 2.16736 ], [ 1.3819499999999998, 2.37116, 2.16736 ], [ 4.1069700000000005, 2.37116, 2.16736 ] ]

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

[ "Cr", "Mo", "Os", "Os", "Os", "Os", "Os", "Os" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.75 ]

[ [ 28.45499484, 0, 0 ], [ 0, 28.45499484, 0 ], [ 0, 0, 29.14588476 ] ]

-87.8503

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00183, 0.001057, 0 ], [ -0.00183, 0.001057, 0 ], [ 0, -0.002113, 0 ], [ 0, -0.004133, 0 ], [ -0.003579, 0.002066, 0 ], [ 0.003579, 0.002066, 0 ] ]

0.002255

null

pbe

false

badff1a8f7d71cd9e010e68bdcaf3b46_187_Cr1Mo1Os6

[ "Sm", "Sr", "Te" ]

6

A3B2C

Sm2SrTe3

Sm2 Sr1 Te3

3

[ 1, 1, 1 ]

3

[ [ 4.542913974, 0, 0 ], [ -2.271456987, 3.934278909, 0 ], [ 0, 0, 11.099096311 ] ]

oqmd-6599511

[ [ 6.028378510094068e-17, 2.622850000000001, 1.65481 ], [ 2.2714600000000007, 1.31143, 9.44429 ], [ 0, 0, 5.549549999999999 ], [ 0, 0, 0 ], [ 2.2714600000000007, 1.31143, 3.53988 ], [ 6.028378510094068e-17, 2.622850000000001, 7.55922 ] ]

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

[ "Sm", "Sm", "Sr", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 1.25507485, 0, 0 ], [ 0, 1.25507485, 0 ], [ 0, 0, 0.19875438 ] ]

-29.5448

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

[ [ 0, 0, -0.00336 ], [ 0, 0, 0.00336 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.008558 ], [ 0, 0, -0.008558 ] ]

-0.003927

null

pbe

true

4b6cd66929fffb01de1d6b5bc8877a8a_164_Sr1Sm2Te3

[ "As", "Bi", "O", "Zr" ]

8

ABCD

AsBiOZr

As1 Bi1 O1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 3.135914, -3.135522, 0 ], [ 3.135914, 3.135522, 0 ], [ 0, 0, 8.364695 ] ]

oqmd-4038321

[ [ 4.70386, 1.3852000202133632e-16, 2.628939999999998 ], [ 1.56795, 4.9958626254212644e-17, 5.7357400000000025 ], [ 1.56795, 4.9958626254212644e-17, 0.9599200000000035 ], [ 4.70386, 1.3852000202133632e-16, 7.4047699999999965 ], [ 3.13591, -1.5677700000000012, 0 ], [ 3.13591, 1.5677700000000012, 0 ], [ 3.13591, -1.5677700000000012, 4.182359999999998 ], [ 3.13591, 1.5677700000000012, 4.182359999999998 ] ]

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

[ "As", "As", "Bi", "Bi", "O", "O", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.21462, 0, 0 ], [ 0, 14.18411, 0 ], [ 0, 0, 9.46982 ] ]

-49.9643

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

[ [ 0, 0, 0.012814 ], [ 0, 0, -0.012814 ], [ 0, 0, -0.015595 ], [ 0, 0, 0.015595 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000733

null

pbe

true

47e6f50a61ce523b9a34590ffcbfaa65_129_Zr2Bi2As2O2

[ "Mg", "Sc", "Sn", "Zn" ]

4

ABCD

MgScSnZn

Mg1 Sc1 Sn1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.483205, 3.483205 ], [ 3.483205, 0, 3.483205 ], [ 3.483205, 3.483205, 0 ] ]

oqmd-2176104

[ [ 1.7415999999999998, 1.7415999999999998, 1.7415999999999998 ], [ 3.4831999999999996, 3.4831999999999996, 3.4831999999999996 ], [ 0, 0, 0 ], [ 5.22481, 5.22481, 5.22481 ] ]

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

[ "Mg", "Sc", "Sn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.32665, 0, 0 ], [ 0, 6.32665, 0 ], [ 0, 0, 6.32665 ] ]

-13.3215

[ 0.001, 0.024, 0.002, 0.002 ]

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

0.056276

null

pbe

true

4dfb6eac7471eea83cf6f07c15da3ef2_216_Mg1Sc1Zn1Sn1

[ "N", "O", "V", "Yb" ]

8

ABCD

NOVYb

N1 O1 V1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 3.486867683, 0, 0 ], [ 0, 6.484598377, 0 ], [ 0, 0, 4.99385861 ] ]

oqmd-9604982

[ [ 0, 5.22615, 2.15877 ], [ 0, 1.25844, 4.6557 ], [ 1.7434299999999998, 2.42498, 1.95279 ], [ 1.7434299999999998, 4.05962, 4.44972 ], [ 1.7434299999999998, 4.32716, 2.4067299999999996 ], [ 1.7434299999999998, 2.15743, 4.90366 ], [ 0, 1.12615, 2.2409400000000006 ], [ 0, 5.35845, 4.737870000000001 ] ]

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

[ "N", "N", "O", "O", "V", "V", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 28.29313608, 0, 0 ], [ 0, 33.20224882, 0 ], [ 0, 0, 23.08098874 ] ]

-55.905

[ -0.126, -0.128, -0.036, -0.036, 2.058, 2.053, 0.03, 0.029 ]

[ [ 0, -0.022575, 0.004225 ], [ 0, 0.022575, 0.004225 ], [ 0, -0.005911, 0.003733 ], [ 0, 0.005911, 0.003733 ], [ 0, 0.013031, -0.030165 ], [ 0, -0.013031, -0.030165 ], [ 0, -0.043237, 0.022207 ], [ 0, 0.043237, 0.022207 ] ]

4.00211

null

pbe

false

8376eddd0cb95a15f2cac17d4ac8306c_26_Yb2V2N2O2

[ "B", "Cr", "Pr" ]

9

A6B2C

B6Cr2Pr

B6 Cr2 Pr1

3

[ 1, 1, 1 ]

3

[ [ -1.555539984, 3.290356462, 4.176985796 ], [ 1.555539984, -3.290356462, 4.176985796 ], [ 1.555539984, 3.290356462, -4.176985796 ] ]

oqmd-5819743

[ [ -3.3837112794123085e-17, 0.9055400000000003, 4.176989999999999 ], [ 6.381819194002923e-17, 1.5435500000000002, 2.52245 ], [ 3.914570477560595e-17, 1.5435500000000004, 5.831519999999999 ], [ 1.5555399999999997, 1.7468100000000002, -1.6545399999999997 ], [ 1.5555399999999997, 1.7468100000000002, 1.6545399999999997 ], [ 1.5555399999999997, 2.38482, 6.968526395833148e-17 ], [ 2.25689905389724e-17, 3.2903600000000006, 1.2856800000000002 ], [ 1.5555399999999997, 1.1559989946420191e-16, 2.8913099999999994 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "B", "B", "B", "B", "Cr", "Cr", "Pr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ [ 8.04351504, 0, 0 ], [ 0, 12.62243601, 0 ], [ 0, 0, 5.51510219 ] ]

-68.5133

[ 0, -0.002, -0.002, -0.002, -0.002, 0, 0.038, 0.038, 0 ]

[ [ 0, 0.016026, 0 ], [ 0, -0.000903, 0.024067 ], [ 0, -0.000903, -0.024067 ], [ 0, 0.000903, 0.024067 ], [ 0, 0.000903, -0.024067 ], [ 0, -0.016026, 0 ], [ 0, 0, -0.011229 ], [ 0, 0, 0.011229 ], [ 0, 0, 0 ] ]

0.0825

null

pbe

false

d0de5a21ad64e83e8873e4574121eb8e_71_Pr1Cr2B6

[ "Cd", "Cu", "S" ]

6

A3B2C

CdCu2S3

Cd1 Cu2 S3

3

[ 1, 1, 1 ]

3

[ [ -1.926863612, 5.807352636, 2.705573575 ], [ 1.926863612, -5.807352636, 2.705573575 ], [ 1.926863612, 5.807352636, -2.705573575 ] ]

oqmd-7673702

[ [ 1.2223238111290524e-18, -3.67296356622777e-17, 1.2998499999999995 ], [ 2.1545035875891846e-16, 3.837330000000001, 1.3929399999999998 ], [ 9.98657107396117e-18, 7.777380000000002, 1.3929400000000003 ], [ 1.9268599999999996, -3.68429, 2.5839899999999996 ], [ 6.728345558123937e-18, 5.80735, 0.2644600000000002 ], [ 1.9268599999999996, 3.6842900000000016, 2.58399 ] ]

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

[ "Cd", "Cu", "Cu", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ [ 17.53452289, 0, 0 ], [ 0, 19.10105968, 0 ], [ 0, 0, 18.58368397 ] ]

-22.4342

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

[ [ 0, 0, 0.020589 ], [ 0, -0.020105, -0.009014 ], [ 0, 0.020105, -0.009014 ], [ 0, 0.0324, -0.016729 ], [ 0, 0, 0.030896 ], [ 0, -0.0324, -0.016729 ] ]

null

pbe

true

17622e5d70b6c5c94146a0d0619d3dcc_44_Cd1Cu2S3

[ "Al", "Au", "Li", "Ni" ]

8

A4B2CD

Al2AuLi4Ni

Al2 Au1 Li4 Ni1

4

[ 1, 1, 1 ]

3

[ [ 4.258195214, 0, 0 ], [ 0, 4.258195214, 0 ], [ 0, 0, 6.065885243 ] ]

oqmd-9782563

[ [ 2.1291, 0, 1.65669 ], [ 0, 2.1291, 4.4092 ], [ 0, 0, 0 ], [ 2.1291, 2.1291, 0 ], [ 0, 2.1291, 1.57671 ], [ 0, 0, 3.03294 ], [ 2.1291, 0, 4.48918 ], [ 2.1291, 2.1291, 3.03294 ] ]

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

[ "Al", "Al", "Au", "Li", "Li", "Li", "Li", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 11.37349582, 0, 0 ], [ 0, 11.37349582, 0 ], [ 0, 0, 12.38211247 ] ]

-26.9435

[ 0, 0, 0, 0, 0, 0, 0, 0.003 ]

[ [ 0, 0, 0.022768 ], [ 0, 0, -0.022768 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.002081 ], [ 0, 0, 0 ], [ 0, 0, 0.002081 ], [ 0, 0, 0 ] ]

0.006724

null

pbe

true

ac196d1fb78c13523e724006bd640f39_115_Li4Al2Ni1Au1

[ "As", "N", "Nd", "O" ]

20

A2BCD

AsN2NdO

As1 N2 Nd1 O1

4

[ 1, 1, 1 ]

3

[ [ 7.413533484, 0, 0 ], [ 0, 5.869933278, 0 ], [ 0, 0, 5.68292772 ] ]

oqmd-5951801

[ [ 1.83445, 0.99529, 2.6672099999999994 ], [ 5.57909, 0.99529, 2.6672099999999994 ], [ 1.83445, 4.874640000000001, 5.50867 ], [ 5.57909, 4.874640000000001, 5.50867 ], [ 3.70677, 5.02552, 0.2991 ], [ 1.55756, 5.35977, 1.67152 ], [ 5.85598, 5.35977, 1.67152 ], [ 0, 1.7268600000000005, 2.5892899999999996 ], [ 3.70677, 0.84442, 3.14056 ], [ 1.55756, 0.5101600000000001, 4.51298 ], [ 5.85598, 0.5101600000000001, 4.51298 ], [ 0, 4.143080000000001, 5.43076 ], [ 0, 1.83376, 0.0991 ], [ 3.70677, 4.109260000000001, 2.50388 ], [ 0, 4.03618, 2.9405599999999996 ], [ 3.70677, 1.7606700000000002, 5.34534 ], [ 2.14869, 2.40039, 1.44109 ], [ 5.264849999999999, 2.40039, 1.44109 ], [ 2.14869, 3.46954, 4.28255 ], [ 5.264849999999999, 3.46954, 4.28255 ] ]

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

[ "As", "As", "As", "As", "N", "N", "N", "N", "N", "N", "N", "N", "Nd", "Nd", "Nd", "Nd", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 33.75782036, 0, 0 ], [ 0, 60.53750228, 0 ], [ 0, 0, 47.93466464 ] ]

-140.681

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

[ [ 0.006269, -0.028383, 0.024131 ], [ -0.006269, -0.028383, 0.024131 ], [ 0.006269, 0.028383, 0.024131 ], [ -0.006269, 0.028383, 0.024131 ], [ 0, -0.028616, 0.007849 ], [ -0.025764, -0.033201, 0.016279 ], [ 0.025764, -0.033201, 0.016279 ], [ 0, -0.01365, 0.015358 ], [ 0, 0.028616, 0.007849 ], [ -0.025764, 0.033201, 0.016279 ], [ 0.025764, 0.033201, 0.016279 ], [ 0, 0.01365, 0.015358 ], [ 0, -0.016998, -0.03054 ], [ 0, 0.028529, -0.033375 ], [ 0, 0.016998, -0.03054 ], [ 0, -0.028529, -0.033375 ], [ -0.000223, 0.013653, -0.020056 ], [ 0.000223, 0.013653, -0.020056 ], [ -0.000223, -0.013653, -0.020056 ], [ 0.000223, -0.013653, -0.020056 ] ]

0.007296

null

pbe

true

f61c2f96cdfef48593817c3d8f325f19_26_Nd4As4N8O4

[ "B", "Gd", "Mn" ]

24

A4BC

B4GdMn

B4 Gd1 Mn1

3

[ 1, 1, 1 ]

3

[ [ 5.931146, 0, 0 ], [ 0, 11.470648, 0 ], [ 0, 0, 3.433068 ] ]

oqmd-2016423

[ [ 5.1055, 0.3716600000000005, 1.7165300000000014 ], [ 2.3041499999999977, 0.5264000000000005, 1.7165300000000014 ], [ 4.624899999999999, 2.101639999999999, 1.7165300000000014 ], [ 2.8189399999999996, 2.1812700000000027, 1.7165300000000014 ], [ 5.784519999999997, 3.554060000000001, 1.7165300000000014 ], [ 1.6593299999999984, 3.633690000000005, 1.7165300000000014 ], [ 5.269719999999999, 5.208929999999996, 1.7165300000000014 ], [ 2.139929999999999, 5.363659999999997, 1.7165300000000014 ], [ 3.79122, 6.106990000000005, 1.7165300000000014 ], [ 0.6614299999999997, 6.261720000000005, 1.7165300000000014 ], [ 4.27182, 7.836959999999996, 1.7165300000000014 ], [ 0.14662999999999982, 7.916590000000001, 1.7165300000000014 ], [ 3.1122000000000027, 9.28938, 1.7165300000000014 ], [ 1.306240000000003, 9.369010000000005, 1.7165300000000014 ], [ 3.627000000000001, 10.944250000000006, 1.7165300000000014 ], [ 0.8256400000000018, 11.098979999999996, 1.7165300000000014 ], [ 0.7457899999999995, 1.7257800000000012, 0 ], [ 3.71136, 4.009539999999997, 0 ], [ 2.219789999999998, 7.461110000000004, 0 ], [ 5.185359999999999, 9.744859999999996, 0 ], [ 3.717249999999999, 0.95698, 0 ], [ 0.7516799999999983, 4.778339999999996, 0 ], [ 5.179459999999998, 6.692309999999995, 0 ], [ 2.213890000000003, 10.51367, 0 ] ]

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

[ "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "Gd", "Gd", "Gd", "Gd", "Mn", "Mn", "Mn", "Mn" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 1.21858, 0, 0 ], [ 0, 1.16247, 0 ], [ 0, 0, 0.80589 ] ]

-176.487

[ -0.008, -0.02, -0.017, -0.011, -0.012, -0.016, -0.019, -0.007, -0.007, -0.019, -0.016, -0.012, -0.011, -0.017, -0.02, -0.008, -0.036, -0.033, -0.033, -0.035, 1.062, 1.078, 1.079, 1.063 ]

[ [ 0.022777, -0.008032, 0 ], [ -0.03067, 0.02774, 0 ], [ -0.017988, 0.005032, 0 ], [ -0.007515, 0.002016, 0 ], [ -0.007515, -0.002016, 0 ], [ -0.017988, -0.005032, 0 ], [ -0.03067, -0.02774, 0 ], [ 0.022777, 0.008032, 0 ], [ -0.022777, -0.008032, 0 ], [ 0.03067, 0.02774, 0 ], [ 0.017988, 0.005032, 0 ], [ 0.007515, 0.002016, 0 ], [ 0.007515, -0.002016, 0 ], [ 0.017988, -0.005032, 0 ], [ 0.03067, -0.02774, 0 ], [ -0.022777, 0.008032, 0 ], [ -0.013276, 0.00428, 0 ], [ -0.013276, -0.00428, 0 ], [ 0.013276, 0.00428, 0 ], [ 0.013276, -0.00428, 0 ], [ 0.00751, 0.01362, 0 ], [ 0.00751, -0.01362, 0 ], [ -0.00751, 0.01362, 0 ], [ -0.00751, -0.01362, 0 ] ]

3.98817

null

pbe

false

560a583576d3935f81235878dd6d9a07_55_Gd4Mn4B16

[ "Cd", "Cs", "Sb" ]

6

ABC

CdCsSb

Cd1 Cs1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 5.001536436, 0, 0 ], [ 0, 5.001536436, 0 ], [ 0, 0, 9.043228489 ] ]

oqmd-5374137

[ [ 0, 0, 0 ], [ 2.500770000000003, 2.500770000000003, 0 ], [ 2.500770000000003, 0, 3.093680000000002 ], [ 0, 2.500770000000003, 5.949550000000002 ], [ 0, 2.500770000000003, 1.680739999999996 ], [ 2.500770000000003, 0, 7.362489999999999 ] ]

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

[ "Cd", "Cd", "Cs", "Cs", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.31938611, 0, 0 ], [ 0, 4.31938611, 0 ], [ 0, 0, 4.00825061 ] ]

-14.2076

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.015857 ], [ 0, 0, -0.015857 ], [ 0, 0, 0.032482 ], [ 0, 0, -0.032482 ] ]

null

pbe

true

29a03da79828624ca16f798ae265a7c7_129_Cs2Cd2Sb2

[ "Dy", "S", "Se" ]

8

A2BC

Dy2SSe

Dy2 S1 Se1

3

[ 1, 1, 1 ]

3

[ [ 3.945043696, 0, 0 ], [ 0, 3.967757906, 0 ], [ -1.727370991, 0, 11.848031648 ] ]

oqmd-9113360

[ [ 0.98897, 0.9919400000000002, 1.41932 ], [ 2.9732200000000004, 2.975820000000001, 4.00834 ], [ -0.7555500000000002, 0.9919400000000002, 7.8397 ], [ 1.22871, 2.975820000000001, 10.428710000000002 ], [ 2.95805, 2.975820000000001, 1.33971 ], [ -0.7403800000000003, 0.9919400000000002, 10.50832 ], [ 0.9993799999999996, 0.9919400000000002, 4.37918 ], [ 1.2182999999999995, 2.975820000000001, 7.46885 ] ]

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

[ "Dy", "Dy", "Dy", "Dy", "S", "S", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ -0.91972001, 0, 1.02724979 ], [ 0, -2.53864981, 0 ], [ 1.02724979, 0, 1.31611066 ] ]

-47.9859

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

[ [ -0.029224, 0, -0.000812 ], [ -0.031624, 0, -0.008144 ], [ 0.031624, 0, 0.008144 ], [ 0.029224, 0, 0.000812 ], [ 0.032023, 0, -0.005418 ], [ -0.032023, 0, 0.005418 ], [ -0.032739, 0, 0.0008 ], [ 0.032739, 0, -0.0008 ] ]

-0.006991

null

pbe

true

af269cebd4e01b44effb18af6423730a_11_Dy4Se2S2

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

13

A6B5C2

K6O5Pd2

K6 O5 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.437991386, -5.729286413, 0 ], [ 3.437991386, 5.729286413, 0 ], [ -0.104269782, 0, 6.650450562 ] ]

oqmd-5520230

[ [ 4.623400000000001, -2.722750000000005, 2.0764099999999988 ], [ 4.6234, 2.7227500000000044, 2.0764099999999988 ], [ 6.743329999999999, 4.430998217780309e-16, 3.9033700000000016 ], [ 4.274750000000001, -2.3801500000000027, 5.4367300000000025 ], [ 4.274750000000001, 2.3801500000000027, 5.4367300000000025 ], [ 2.052159999999997, 8.440662139212517e-17, 6.541509999999998 ], [ 3.0197200000000004, -3.8229699999999993, 0.37942 ], [ 3.0197200000000004, 3.8229699999999993, 0.37942 ], [ 4.279389999999999, 1.658838653476591e-16, 1.7716999999999978 ], [ 2.059599999999998, -1.5344599999999995, 4.127870000000002 ], [ 2.059599999999998, 1.5344599999999995, 4.127870000000002 ], [ 5.936470000000001, -3.623392163298865e-16, 0.6639500000000002 ], [ 2.986360000000002, -1.4676453926425472e-16, 3.2513299999999976 ] ]

[{"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": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

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

2024-11-01 00:00:00

[ 0.4615384615384616, 0.38461538461538464, 0.15384615384615383 ]

[ [ 21.84118669, 0, -4.71008993 ], [ 0, 20.91207964, 0 ], [ -4.71008993, 0, 21.92922099 ] ]

-53.6344

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

[ [ 0.014801, -0.008174, -0.004442 ], [ 0.014801, 0.008174, -0.004442 ], [ -0.00809, 0, -0.022769 ], [ -0.00852, -0.004768, 0.005817 ], [ -0.00852, 0.004768, 0.005817 ], [ 0.01308, 0, -0.015292 ], [ -0.025528, -0.043027, 0.006846 ], [ -0.025528, 0.043027, 0.006846 ], [ -0.043944, 0, 0.02177 ], [ -0.000609, 0.02035, -0.001859 ], [ -0.000609, -0.02035, -0.001859 ], [ 0.020566, 0, 0.024285 ], [ 0.058099, 0, -0.02072 ] ]

null

pbe

true

9b7ee0f138eb2b9bf3c9ed8112f5d27a_8_K6Pd2O5

[ "As", "Gd", "O", "Pu" ]

8

ABCD

AsGdOPu

As1 Gd1 O1 Pu1

4

[ 1, 1, 1 ]

3

[ [ 4.209804, 0, 0 ], [ 0, 4.209804, 0 ], [ 0, 0, 9.647619 ] ]

oqmd-3183665

[ [ 3.1573500000000014, 3.1573500000000014, 2.682489999999998 ], [ 1.0524500000000006, 1.0524500000000006, 6.965120000000004 ], [ 1.0524500000000006, 1.0524500000000006, 0.9894899999999954 ], [ 3.1573500000000014, 3.1573500000000014, 8.65815 ], [ 3.1573500000000014, 1.0524500000000006, 0 ], [ 1.0524500000000006, 3.1573500000000014, 0 ], [ 3.1573500000000014, 1.0524500000000006, 4.823810000000001 ], [ 1.0524500000000006, 3.1573500000000014, 4.823810000000001 ] ]

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

[ "As", "As", "Gd", "Gd", "O", "O", "Pu", "Pu" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.36632, 0, 0 ], [ 0, 14.36632, 0 ], [ 0, 0, 14.64157 ] ]

-68.0866

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

[ [ 0, 0, 0.027449 ], [ 0, 0, -0.027449 ], [ 0, 0, -0.026915 ], [ 0, 0, 0.026915 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

12.0057

null

pbe

false

f416fc4d4af78eb09312bcaf8f66b459_129_Gd2Pu2As2O2

[ "As", "Lu", "Mn", "Ti" ]

4

ABCD

AsLuMnTi

As1 Lu1 Mn1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.154112, 3.154112 ], [ 3.154112, 0, 3.154112 ], [ 3.154112, 3.154112, 0 ] ]

oqmd-2862014

[ [ 0, 0, 0 ], [ 3.15411, 3.15411, 3.15411 ], [ 4.73117, 4.73117, 4.73117 ], [ 1.5770599999999997, 1.5770599999999997, 1.5770599999999997 ] ]

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

[ "As", "Lu", "Mn", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.52804, 0, 0 ], [ 0, -2.52804, 0 ], [ 0, 0, -2.52804 ] ]

-25.8614

[ 0, 0, 0, 0 ]

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

0.122604

null

pbe

false

81842d9d308c111662475b18e200e945_216_Lu1Ti1Mn1As1

[ "Cd", "Cs", "S", "Y" ]

24

A3BCD

CdCsS3Y

Cd1 Cs1 S3 Y1

4

[ 1, 1, 1 ]

3

[ [ 10.795638371, 0, 0 ], [ 0, 4.158653771, 0 ], [ 0, 0, 15.388480754 ] ]

oqmd-5419132

[ [ 2.7710999999999997, 1.0396600000000005, 3.164989999999996 ], [ 8.168919999999996, 1.0396600000000005, 4.529249999999998 ], [ 2.6267100000000014, 3.1189900000000015, 10.859230000000007 ], [ 8.024529999999999, 3.1189900000000015, 12.223489999999996 ], [ 8.106830000000004, 1.0396600000000005, 0.18185000000000015 ], [ 2.709020000000004, 1.0396600000000005, 7.512389999999995 ], [ 8.086620000000002, 3.1189900000000015, 7.876089999999996 ], [ 2.6888000000000036, 3.1189900000000015, 15.206630000000006 ], [ 4.993580000000003, 1.0396600000000005, 2.0344400000000022 ], [ 0.5380799999999998, 1.0396600000000005, 2.0491899999999936 ], [ 8.171689999999996, 3.1189900000000015, 2.997429999999996 ], [ 2.7738800000000055, 3.1189900000000015, 4.696809999999998 ], [ 5.935899999999997, 1.0396600000000005, 5.645050000000002 ], [ 10.3914, 1.0396600000000005, 5.659799999999993 ], [ 0.4042300000000005, 3.1189900000000015, 9.728679999999995 ], [ 4.859730000000002, 3.1189900000000015, 9.743430000000004 ], [ 8.021759999999999, 1.0396600000000005, 10.691670000000007 ], [ 2.623940000000002, 1.0396600000000005, 12.391049999999996 ], [ 10.257549999999998, 3.1189900000000015, 13.339289999999997 ], [ 5.802050000000006, 3.1189900000000015, 13.354040000000005 ], [ 5.471080000000001, 3.1189900000000015, 3.8372799999999976 ], [ 0.07326999999999996, 3.1189900000000015, 3.8569599999999977 ], [ 10.722370000000003, 1.0396600000000005, 11.531520000000008 ], [ 5.324549999999997, 1.0396600000000005, 11.551199999999993 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Cs", "Cs", "Cs", "Cs", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 5.99252246, 0, 0 ], [ 0, 5.37214243, 0 ], [ 0, 0, 10.07730132 ] ]

-116.776

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

[ [ -0.011875, 0, -0.014534 ], [ -0.011875, 0, 0.014534 ], [ 0.011875, 0, -0.014534 ], [ 0.011875, 0, 0.014534 ], [ -0.001159, 0, -0.032184 ], [ -0.001159, 0, 0.032184 ], [ 0.001159, 0, -0.032184 ], [ 0.001159, 0, 0.032184 ], [ -0.023195, 0, 0.018696 ], [ 0.009351, 0, 0.012123 ], [ -0.009056, 0, -0.010118 ], [ -0.009056, 0, 0.010118 ], [ 0.009351, 0, -0.012123 ], [ -0.023195, 0, -0.018696 ], [ 0.023195, 0, 0.018696 ], [ -0.009351, 0, 0.012123 ], [ 0.009056, 0, -0.010118 ], [ 0.009056, 0, 0.010118 ], [ -0.009351, 0, -0.012123 ], [ 0.023195, 0, -0.018696 ], [ -0.010336, 0, 0.005624 ], [ -0.010336, 0, -0.005624 ], [ 0.010336, 0, 0.005624 ], [ 0.010336, 0, -0.005624 ] ]

0.006831

null

pbe

true

d048e0fdffa597307867486eb7609215_62_Cs4Y4Cd4S12

[ "Al", "Hg" ]

2

AB

AlHg

Al1 Hg1

2

[ 1, 1, 1 ]

3

[ [ 0, 2.813826, 2.813826 ], [ 2.813826, 0, 2.813826 ], [ 2.813826, 2.813826, 0 ] ]

oqmd-3704703

[ [ 0, 0, 0 ], [ 2.8138300000000007, 2.8138300000000007, 2.8138300000000007 ] ]

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

[ "Al", "Hg" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 8.43576, 0, 0 ], [ 0, 8.43576, 0 ], [ 0, 0, 8.43576 ] ]

-3.63719

[ 0, 0 ]

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

null

pbe

true

1339123dcfdafc76e57aa0b1c40abc4c_225_Al1Hg1

[ "Ti", "V" ]

30

A2B

TiV2

Ti1 V2

2

[ 1, 1, 1 ]

3

[ [ 9.281559511, 0, 0 ], [ 0, 9.281559511, 0 ], [ 0, 0, 5.028578404 ] ]

oqmd-6286402

[ [ 0, 0, 0 ], [ 6.33799, 2.9435599999999997, 1.2384 ], [ 2.9435599999999997, 6.33799, 1.2384 ], [ 1.6972200000000002, 1.6972200000000002, 1.27589 ], [ 7.584339999999999, 7.584339999999999, 1.27589 ], [ 4.64078, 4.64078, 2.51429 ], [ 1.6972200000000002, 1.6972200000000002, 3.75269 ], [ 7.584339999999999, 7.584339999999999, 3.75269 ], [ 6.33799, 2.9435599999999997, 3.79018 ], [ 2.9435599999999997, 6.33799, 3.79018 ], [ 6.75516, 0.6063599999999999, 0 ], [ 4.31148, 1.22823, 0 ], [ 8.6752, 2.5264, 0 ], [ 3.619800000000001, 3.619800000000001, 0 ], [ 1.22823, 4.31148, 0 ], [ 8.05333, 4.97008, 0 ], [ 5.66176, 5.66176, 0 ], [ 0.6063599999999999, 6.75516, 0 ], [ 4.97008, 8.05333, 0 ], [ 2.5264, 8.6752, 0 ], [ 5.86901, 0.3293, 2.51429 ], [ 8.26058, 1.0209799999999998, 2.51429 ], [ 4.03442, 2.1143799999999997, 2.51429 ], [ 8.952259999999999, 3.41255, 2.51429 ], [ 2.1143799999999997, 4.03442, 2.51429 ], [ 7.167179999999999, 5.247139999999999, 2.51429 ], [ 0.3293, 5.86901, 2.51429 ], [ 5.247139999999999, 7.167179999999999, 2.51429 ], [ 1.0209799999999998, 8.26058, 2.51429 ], [ 3.41255, 8.952259999999999, 2.51429 ] ]

[{"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", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 10.75335717, 0, 0 ], [ 0, 10.75335717, 0 ], [ 0, 0, 13.39423105 ] ]

-252.176

[ 0.035, 0.026, 0.027, 0.025, 0.029, 0.029, 0.028, 0.025, 0.026, 0.025, 0.023, 0.022, 0.02, 0.068, 0.024, 0.024, 0.068, 0.02, 0.022, 0.023, 0.029, 0.083, 0.019, 0.026, 0.023, 0.023, 0.026, 0.019, 0.083, 0.029 ]

[ [ 0, 0, 0 ], [ -0.011747, 0.011747, 0.020043 ], [ 0.011747, -0.011747, 0.020043 ], [ -0.011747, -0.011747, -0.020043 ], [ 0.011747, 0.011747, -0.020043 ], [ 0, 0, 0 ], [ -0.011747, -0.011747, 0.020043 ], [ 0.011747, 0.011747, 0.020043 ], [ -0.011747, 0.011747, -0.020043 ], [ 0.011747, -0.011747, -0.020043 ], [ -0.028094, -0.019758, 0 ], [ -0.000548, 0.00638, 0 ], [ 0.019758, 0.028094, 0 ], [ 0.001502, 0.001502, 0 ], [ 0.00638, -0.000548, 0 ], [ -0.00638, 0.000548, 0 ], [ -0.001502, -0.001502, 0 ], [ -0.019758, -0.028094, 0 ], [ 0.000548, -0.00638, 0 ], [ 0.028094, 0.019758, 0 ], [ 0.00638, 0.000548, 0 ], [ 0.001502, -0.001502, 0 ], [ 0.019758, -0.028094, 0 ], [ -0.000548, -0.00638, 0 ], [ -0.028094, 0.019758, 0 ], [ 0.028094, -0.019758, 0 ], [ 0.000548, 0.00638, 0 ], [ -0.019758, 0.028094, 0 ], [ -0.001502, 0.001502, 0 ], [ -0.00638, -0.000548, 0 ] ]

0.966481

null

pbe

false

400e52aa795e3e677ee4e5b18b4f24b6_136_Ti10V20

[ "Cs", "Lu", "Th" ]

3

ABC

CsLuTh

Cs1 Lu1 Th1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.161686061, 4.161686061 ], [ 4.161686061, 0, 4.161686061 ], [ 4.161686061, 4.161686061, 0 ] ]

oqmd-7013699

[ [ 4.16169, 4.16169, 4.16169 ], [ 2.08084, 2.08084, 2.08084 ], [ 0, 0, 0 ] ]

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

[ "Cs", "Lu", "Th" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.36334254, 0, 0 ], [ 0, -0.36334254, 0 ], [ 0, 0, -0.36334254 ] ]

-8.38021

[ 0.051, 0.569, 0.829 ]

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

2.84467

null

pbe

true

fbfb0d726a66fc10d93ff25e8025f439_216_Cs1Lu1Th1

[ "B", "Pt", "Pu" ]

3

ABC

BPtPu

B1 Pt1 Pu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.056640739, 3.056640739 ], [ 3.056640739, 0, 3.056640739 ], [ 3.056640739, 3.056640739, 0 ] ]

oqmd-6958555

[ [ 1.52832, 1.52832, 1.52832 ], [ 4.58496, 4.58496, 4.58496 ], [ 0, 0, 0 ] ]

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

[ "B", "Pt", "Pu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 117.97842504, 0, 0 ], [ 0, 117.97842504, 0 ], [ 0, 0, 117.97842504 ] ]

-24.8199

[ 0.074, -0.055, 4.73 ]

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

4.89896

null

pbe

true

fa25ea24fbb2264bad3216b1cf3ba680_216_Pu1B1Pt1

[ "B", "Pd", "Tb" ]

9

A6B2C

BPd6Tb2

B1 Pd6 Tb2

3

[ 1, 1, 1 ]

3

[ [ 0, 4.211071049, 4.211071049 ], [ 4.211071049, 0, 4.211071049 ], [ 4.211071049, 4.211071049, 0 ] ]

oqmd-5540543

[ [ 4.211070000000001, 4.211070000000001, 4.211070000000001 ], [ 4.211070000000001, 2.056880000000002, 4.211070000000001 ], [ 2.056880000000002, 4.211070000000001, 4.211070000000001 ], [ 4.211070000000001, 4.211070000000001, 6.36526 ], [ 4.211070000000001, 4.211070000000001, 2.056880000000002 ], [ 4.211070000000001, 6.36526, 4.211070000000001 ], [ 6.36526, 4.211070000000001, 4.211070000000001 ], [ 2.10554, 2.10554, 2.10554 ], [ 6.316610000000001, 6.316610000000001, 6.316610000000001 ] ]

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

[ "B", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ [ 5.61659571, 0, 0 ], [ 0, 5.61659571, 0 ], [ 0, 0, 5.61659571 ] ]

-54.5304

[ 0.038, 0.063, 0.072, 0.038, 0.038, 0.063, 0.072, 0.026, 0.026 ]

[ [ 0, 0, 0 ], [ 0, -0.023622, 0 ], [ -0.023622, 0, 0 ], [ 0, 0, 0.023622 ], [ 0, 0, -0.023622 ], [ 0, 0.023622, 0 ], [ 0.023622, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.518272

null

pbe

true

8bcc94ddce4da8b8d88ecb11a4839a1f_225_Tb2B1Pd6

[ "Ho", "O", "Pr" ]

6

A3B2C

HoO3Pr2

Ho1 O3 Pr2

3

[ 1, 1, 1 ]

3

[ [ 3.474170387, 0, 0 ], [ -1.737085194, 3.008719812, 0 ], [ 0, 0, 8.831647181 ] ]

oqmd-9365351

[ [ 0, 0, 4.41582 ], [ 0, 0, 0 ], [ 1.73709, 1.00291, 3.23191 ], [ -1.7293913488184955e-16, 2.00581, 5.59974 ], [ -1.7293913488184955e-16, 2.00581, 1.51766 ], [ 1.73709, 1.00291, 7.31399 ] ]

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

[ "Ho", "O", "O", "O", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 24.49279355, 0, 0 ], [ 0, 24.49279355, 0 ], [ 0, 0, 32.12481699 ] ]

-45.5864

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.017589 ], [ 0, 0, 0.017589 ], [ 0, 0, 0.0221 ], [ 0, 0, -0.0221 ] ]

0.01054

null

pbe

true

ea915b588d948d073e456b2b8d2b68af_164_Pr2Ho1O3

[ "K", "O", "Te" ]

9

A5B2C2

K2O5Te2

K2 O5 Te2

3

[ 1, 1, 1 ]

3

[ [ 6.944154, 0, 0 ], [ 0, 4.489143, 0 ], [ 0, 0, 4.489143 ] ]

oqmd-2052376

[ [ 1.246720000000002, 2.244569999999998, 2.244569999999998 ], [ 5.697440000000002, 2.244569999999998, 2.244569999999998 ], [ 1.65665, 2.244569999999998, 0 ], [ 5.2875099999999975, 2.244569999999998, 0 ], [ 1.65665, 0, 2.244569999999998 ], [ 5.2875099999999975, 0, 2.244569999999998 ], [ 3.472080000000002, 2.244569999999998, 2.244569999999998 ], [ 0, 0, 0 ], [ 3.472080000000002, 0, 0 ] ]

[{"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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "K", "K", "O", "O", "O", "O", "O", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 33.12585, 0, 0 ], [ 0, 55.29088, 0 ], [ 0, 0, 55.29088 ] ]

-28.5595

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

[ [ 0.064314, 0, 0 ], [ -0.064314, 0, 0 ], [ 0.020997, 0, 0 ], [ -0.020997, 0, 0 ], [ 0.020997, 0, 0 ], [ -0.020997, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

9d19e547c76f777540c4d1389c764489_123_K2Te2O5

[ "Np", "Rh", "Si" ]

3

ABC

NpRhSi

Np1 Rh1 Si1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.162458629, 3.162458629 ], [ 3.162458629, 0, 3.162458629 ], [ 3.162458629, 3.162458629, 0 ] ]

oqmd-7038028

[ [ 0, 0, 0 ], [ 1.58123, 1.58123, 1.58123 ], [ 4.74369, 4.74369, 4.74369 ] ]

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

[ "Np", "Rh", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 43.9698762, 0, 0 ], [ 0, 43.9698762, 0 ], [ 0, 0, 43.9698762 ] ]

-24.2512

[ 3.326, -0.206, 0.009 ]

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

3.28056

null

pbe

false

7b6d43d961dda5fbd2129441b3562a32_216_Np1Si1Rh1

[ "As", "N", "O", "Sc" ]

10

A2BCD

AsN2OSc

As1 N2 O1 Sc1

4

[ 1, 1, 1 ]

3

[ [ -3.870075663, 2.56504823, 2.6054996 ], [ 3.870075663, -2.56504823, 2.6054996 ], [ 3.870075663, 2.56504823, -2.6054996 ] ]

oqmd-8189478

[ [ -2.0579808193886977e-17, -4.9113184007629015e-17, 1.11757 ], [ 3.87008, 4.671216449745252e-16, 1.11757 ], [ 0.55844, 1.2529000000000003, -0.2003299999999999 ], [ 0.5584400000000009, 1.31215, 2.40516 ], [ 3.3116299999999996, 1.2529000000000008, -0.20033000000000015 ], [ 3.3116299999999996, 1.3121500000000006, 2.4051600000000004 ], [ 1.93504, -0.6370999999999997, 1.27123 ], [ 5.805109999999998, 0.6371000000000014, 1.27123 ], [ 1.9350399999999996, 0.1830200000000005, 3.64329 ], [ 1.93504, 2.3820300000000003, 1.0377900000000004 ] ]

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

[ "As", "As", "N", "N", "N", "N", "O", "O", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 50.93703574, 0, 0 ], [ 0, 38.43622025, 0 ], [ 0, 0, 43.1172349 ] ]

-72.3272

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

[ [ 0, 0, 0.00495 ], [ 0, 0, 0.00495 ], [ -0.007955, -0.01694, -0.022127 ], [ -0.007955, 0.01694, -0.022127 ], [ 0.007955, -0.01694, -0.022127 ], [ 0.007955, 0.01694, -0.022127 ], [ 0, 0.037465, 0.035488 ], [ 0, -0.037465, 0.035488 ], [ 0, -0.021356, 0.003816 ], [ 0, 0.021356, 0.003816 ] ]

-0.000492

null

pbe

false

e5131cd9497b7c9378d1398124b88fb7_46_Sc2As2N4O2

[ "Bi", "Ni", "Pd", "Ru" ]

4

ABCD

BiNiPdRu

Bi1 Ni1 Pd1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.184676, 3.184676 ], [ 3.184676, 0, 3.184676 ], [ 3.184676, 3.184676, 0 ] ]

oqmd-3258209

[ [ 0, 0, 0 ], [ 4.777010000000002, 4.777009999999999, 4.777009999999999 ], [ 3.184679999999998, 3.184679999999998, 3.184679999999998 ], [ 1.5923299999999974, 1.5923299999999974, 1.5923299999999974 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "Bi", "Ni", "Pd", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.86644, 0.0125, 0.0125 ], [ 0.0125, 8.86644, 0.0125 ], [ 0.0125, 0.0125, 8.86644 ] ]

-23.1296

[ 0, 0, 0, 0 ]

[ [ 0.000056, 0.000056, 0.000056 ], [ 0.000005, 0.000005, 0.000005 ], [ -0.00013, -0.00013, -0.00013 ], [ 0.000069, 0.000069, 0.000069 ] ]

0.003734

null

pbe

false

12023b7a2d8dfefc70424b971a7ee062_216_Ni1Bi1Pd1Ru1

[ "Cs", "La", "Se", "V" ]

12

A3BCD

CsLaSe3V

Cs1 La1 Se3 V1

4

[ 1, 1, 1 ]

3

[ [ 2.195854341, -7.89268559, 0 ], [ 2.195854341, 7.89268559, 0 ], [ 0, 0, 11.683723733 ] ]

oqmd-5931980

[ [ 2.19585, 4.117159999999999, 2.92093 ], [ 2.19585, -4.117159999999999, 8.76279 ], [ 2.19585, 7.74722036795599e-17, 0 ], [ 2.19585, 7.74722036795599e-17, 5.8418600000000005 ], [ 2.19585, -6.00496, 0.84011 ], [ 2.19585, -0.7638199999999999, 2.92093 ], [ 2.19585, -6.00496, 5.00175 ], [ 2.19585, 6.004959999999999, 6.68197 ], [ 2.19585, 0.76382, 8.76279 ], [ 2.19585, 6.004959999999999, 10.843610000000002 ], [ 2.19585, -7.35689, 2.92093 ], [ 2.1958500000000005, 7.35689, 8.76279 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Cs", "Cs", "La", "La", "Se", "Se", "Se", "Se", "Se", "Se", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 4.19530207, 0, 0 ], [ 0, 4.12198915, 0 ], [ 0, 0, 3.94118713 ] ]

-66.0837

[ 0.003, 0.003, 0.13, 0.13, -0.025, -0.053, -0.025, -0.025, -0.053, -0.025, 2.507, 2.507 ]

[ [ 0, -0.020139, 0 ], [ 0, 0.020139, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.006171, -0.030881 ], [ 0, -0.033686, 0 ], [ 0, 0.006171, 0.030881 ], [ 0, -0.006171, -0.030881 ], [ 0, 0.033686, 0 ], [ 0, -0.006171, 0.030881 ], [ 0, 0.017205, 0 ], [ 0, -0.017205, 0 ] ]

5.9924

null

pbe

false

b636b01ad0c87593f8a59fe693e12ae2_63_Cs2La2V2Se6

[ "Cu", "Te" ]

96

A2B

Cu2Te

Cu2 Te1

2

[ 1, 1, 1 ]

3

[ [ 8.475160719, 0, 0 ], [ -4.237580359, 7.339704484, 0 ], [ 0, 0, 45.648655181 ] ]

oqmd-9348362

[ [ 1.4822445364197855e-16, 4.89314, 0.5562800000000001 ], [ 0, 0, 2.17083 ], [ 1.9453399999999996, 3.76999, 2.4866100000000007 ], [ -1.94534, 3.76999, 2.4866100000000007 ], [ -6.652211680569823e-17, 7.13942, 2.4866100000000007 ], [ 2.1342, 1.23218, 3.27777 ], [ 6.34096, 1.23218, 3.27777 ], [ 4.2375799999999995, 4.87534, 3.27777 ], [ 1.5151922112469774e-16, 2.62379, 4.09726 ], [ -1.9653099999999997, 6.02781, 4.09726 ], [ 1.96531, 6.02781, 4.09726 ], [ 0, 0, 4.58847 ], [ 4.23758, 0.18398, 4.99201 ], [ 2.27812, 3.57786, 4.99201 ], [ 6.19704, 3.57786, 4.99201 ], [ 4.23758, 2.44657, 6.278580000000001 ], [ 1.4822445364197855e-16, 4.89314, 8.25899 ], [ -1.94871, 3.76805, 9.724660000000002 ], [ 1.9487099999999995, 3.76805, 9.724660000000002 ], [ -1.7866567786345434e-16, 7.14332, 9.724660000000002 ], [ 0, 0, 10.22204 ], [ 2.23526, 1.29053, 10.56841 ], [ 6.23991, 1.29053, 10.56841 ], [ 4.2375799999999995, 4.75865, 10.56841 ], [ -3.89636654553197e-17, 2.41645, 11.50982 ], [ -2.14488, 6.13148, 11.50982 ], [ 2.1448799999999997, 6.13148, 11.50982 ], [ 4.23758, 2.44657, 11.769600000000002 ], [ 4.23758, 0.02774, 12.29152 ], [ 2.14281, 3.65598, 12.29152 ], [ 6.332350000000001, 3.65598, 12.29152 ], [ 0, 0, 12.688850000000002 ], [ 0, 0, 32.95981 ], [ -2.09477, 3.68372, 33.35714000000001 ], [ 2.0947700000000005, 3.68372, 33.35714000000001 ], [ -6.86246503797661e-16, 7.31197, 33.35714000000001 ], [ 1.4822445364197855e-16, 4.89314, 33.87906 ], [ 2.0927, 1.20822, 34.13884 ], [ 6.382459999999999, 1.20822, 34.13884 ], [ 4.23758, 4.92326, 34.13884 ], [ 1.0565616126472239e-16, 2.58105, 35.08025000000001 ], [ -2.00232, 6.04918, 35.08025000000001 ], [ 2.002319999999999, 6.04918, 35.08025000000001 ], [ 0, 0, 35.42662 ], [ 4.2375799999999995, 0.19639000000000004, 35.924 ], [ 2.2888699999999997, 3.57166, 35.924 ], [ 6.1862900000000005, 3.57166, 35.924 ], [ 4.23758, 2.44657, 37.38967 ], [ 1.4822445364197855e-16, 4.89314, 39.37008 ], [ -1.9594599999999995, 3.7618399999999994, 40.65665 ], [ 1.9594600000000004, 3.7618399999999994, 40.65665 ], [ 4.65360996546015e-16, 7.155730000000001, 40.65665 ], [ 0, 0, 41.06019 ], [ 2.2722699999999993, 1.31189, 41.55140000000001 ], [ 6.20289, 1.31189, 41.55140000000001 ], [ 4.23758, 4.71592, 41.55140000000001 ], [ 3.2367141361676215e-17, 2.46436, 42.37089000000001 ], [ -2.10338, 6.10752, 42.37089000000001 ], [ 2.103380000000001, 6.10752, 42.37089000000001 ], [ 4.23758, 0.20028, 43.16205 ], [ 6.182919999999999, 3.56971, 43.16205 ], [ 2.29224, 3.56971, 43.16205 ], [ 0, 0, 43.47783 ], [ 4.23758, 2.44657, 45.092380000000006 ], [ -7.097320580142082e-17, 2.42604, 1.4372100000000003 ], [ -2.13657, 6.12669, 1.4372100000000003 ], [ 2.1365700000000003, 6.12669, 1.4372100000000003 ], [ 4.23758, 2.44657, 2.03023 ], [ 1.4822445364197855e-16, 4.89314, 5.56896 ], [ 1.98734, 1.14739, 5.91554 ], [ 6.487820000000001, 1.14739, 5.91554 ], [ 4.237580000000001, 5.04492, 5.91554 ], [ 3.2200398345266667e-17, 2.29732, 8.85639 ], [ -2.24805, 6.19105, 8.85639 ], [ 2.248050000000001, 6.19105, 8.85639 ], [ 4.23758, 2.44657, 9.0505 ], [ 1.4822445364197855e-16, 4.89314, 12.862460000000002 ], [ 2.15063, 1.24166, 13.28324 ], [ 6.32453, 1.24166, 13.28324 ], [ 4.23758, 4.85638, 13.28324 ], [ 2.354983576452143e-16, 2.48333, 32.36542 ], [ -2.0869499999999994, 6.09804, 32.36542 ], [ 2.08695, 6.09804, 32.36542 ], [ 4.23758, 2.44657, 32.7862 ], [ 1.4822445364197855e-16, 4.89314, 36.59816000000001 ], [ 1.98953, 1.14866, 36.79227000000001 ], [ 6.485629999999999, 1.14866, 36.79227000000001 ], [ 4.23758, 5.04239, 36.79227000000001 ], [ 2.2308793137865807e-17, 2.29479, 39.73312 ], [ -2.2502399999999994, 6.19231, 39.73312 ], [ 2.2502400000000007, 6.19231, 39.73312 ], [ 4.23758, 2.44657, 40.0797 ], [ 1.4822445364197855e-16, 4.89314, 43.61843 ], [ 2.10101, 1.21302, 44.21145 ], [ 6.37415, 1.21302, 44.21145 ], [ 4.2375799999999995, 4.91367, 44.21145 ] ]

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

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

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 9.01432038, 0, 0 ], [ 0, 9.01432038, 0 ], [ 0, 0, 4.94518374 ] ]

-340.072

[ 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, 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, 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, 0, 0, 0 ]

[ [ 0, 0, 0.00824 ], [ 0, 0, 0.016248 ], [ 0.017477, -0.01009, 0.005581 ], [ -0.017477, -0.01009, 0.005581 ], [ 0, 0.020181, 0.005581 ], [ -0.0054, -0.003118, 0.008185 ], [ 0.0054, -0.003118, 0.008185 ], [ 0, 0.006236, 0.008185 ], [ 0, -0.000745, 0.001653 ], [ -0.000645, 0.000373, 0.001653 ], [ 0.000645, 0.000373, 0.001653 ], [ 0, 0, 0.025333 ], [ 0, -0.005847, 0.015297 ], [ -0.005064, 0.002924, 0.015297 ], [ 0.005064, 0.002924, 0.015297 ], [ 0, 0, 0.029453 ], [ 0, 0, 0.013829 ], [ -0.004461, -0.002576, 0.018806 ], [ 0.004461, -0.002576, 0.018806 ], [ 0, 0.005151, 0.018806 ], [ 0, 0, 0.001163 ], [ 0.019537, 0.01128, 0.021874 ], [ -0.019537, 0.01128, 0.021874 ], [ 0, -0.02256, 0.021874 ], [ 0, -0.000018, 0.015741 ], [ -0.000015, 0.000009, 0.015741 ], [ 0.000015, 0.000009, 0.015741 ], [ 0, 0, 0.02301 ], [ 0, 0.015767, 0.03782 ], [ 0.013654, -0.007883, 0.03782 ], [ -0.013654, -0.007883, 0.03782 ], [ 0, 0, 0.02717 ], [ 0, 0, -0.02717 ], [ 0.013654, 0.007883, -0.03782 ], [ -0.013654, 0.007883, -0.03782 ], [ 0, -0.015767, -0.03782 ], [ 0, 0, -0.02301 ], [ -0.000015, -0.000009, -0.015741 ], [ 0.000015, -0.000009, -0.015741 ], [ 0, 0.000018, -0.015741 ], [ 0, 0.02256, -0.021874 ], [ 0.019537, -0.01128, -0.021874 ], [ -0.019537, -0.01128, -0.021874 ], [ 0, 0, -0.001163 ], [ 0, -0.005151, -0.018806 ], [ -0.004461, 0.002576, -0.018806 ], [ 0.004461, 0.002576, -0.018806 ], [ 0, 0, -0.013829 ], [ 0, 0, -0.029453 ], [ -0.005064, -0.002924, -0.015297 ], [ 0.005064, -0.002924, -0.015297 ], [ 0, 0.005847, -0.015297 ], [ 0, 0, -0.025333 ], [ -0.000645, -0.000373, -0.001653 ], [ 0.000645, -0.000373, -0.001653 ], [ 0, 0.000745, -0.001653 ], [ 0, -0.006236, -0.008185 ], [ -0.0054, 0.003118, -0.008185 ], [ 0.0054, 0.003118, -0.008185 ], [ 0, -0.020181, -0.005581 ], [ 0.017477, 0.01009, -0.005581 ], [ -0.017477, 0.01009, -0.005581 ], [ 0, 0, -0.016248 ], [ 0, 0, -0.00824 ], [ 0, 0.007211, 0.006487 ], [ 0.006245, -0.003606, 0.006487 ], [ -0.006245, -0.003606, 0.006487 ], [ 0, 0, 0.002517 ], [ 0, 0, -0.006513 ], [ 0.00251, 0.001449, 0.005631 ], [ -0.00251, 0.001449, 0.005631 ], [ 0, -0.002898, 0.005631 ], [ 0, -0.021749, 0.005089 ], [ -0.018835, 0.010874, 0.005089 ], [ 0.018835, 0.010874, 0.005089 ], [ 0, 0, 0.040043 ], [ 0, 0, -0.009165 ], [ 0.008547, 0.004935, 0.015022 ], [ -0.008547, 0.004935, 0.015022 ], [ 0, -0.009869, 0.015022 ], [ 0, 0.009869, -0.015022 ], [ 0.008547, -0.004935, -0.015022 ], [ -0.008547, -0.004935, -0.015022 ], [ 0, 0, 0.009165 ], [ 0, 0, -0.040043 ], [ -0.018835, -0.010874, -0.005089 ], [ 0.018835, -0.010874, -0.005089 ], [ 0, 0.021749, -0.005089 ], [ 0, 0.002898, -0.005631 ], [ 0.00251, -0.001449, -0.005631 ], [ -0.00251, -0.001449, -0.005631 ], [ 0, 0, 0.006513 ], [ 0, 0, -0.002517 ], [ 0.006245, 0.003606, -0.006487 ], [ -0.006245, 0.003606, -0.006487 ], [ 0, -0.007211, -0.006487 ] ]

null

pbe

true

400e6dc0410529614636c643c8b6629c_164_Cu64Te32

[ "Au", "Cl", "O" ]

8

A6BC

AuCl6O

Au1 Cl6 O1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.441617442, 4.441617442 ], [ 4.441617442, 0, 4.441617442 ], [ 4.441617442, 4.441617442, 0 ] ]

oqmd-8508998

[ [ 2.22081, 2.22081, 2.22081 ], [ 4.44162, 4.44162, 6.68462 ], [ 2.19862, 4.44162, 4.44162 ], [ 4.44162, 2.19862, 4.44162 ], [ 4.44162, 6.68462, 4.44162 ], [ 4.44162, 4.44162, 2.19862 ], [ 6.68462, 4.44162, 4.44162 ], [ 0, 0, 0 ] ]

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

[ "Au", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O" ]

2024-11-01 00:00:00

[ 0.125, 0.75, 0.125 ]

[ [ 9.29082996, 0, 0 ], [ 0, 9.29082996, 0 ], [ 0, 0, 9.29082996 ] ]

-13.2206

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

[ [ 0, 0, 0 ], [ 0, 0, -0.055777 ], [ 0.055777, 0, 0 ], [ 0, 0.055777, 0 ], [ 0, -0.055777, 0 ], [ 0, 0, 0.055777 ], [ -0.055777, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

8f6bca72874215da11b59718ce922499_216_Au1Cl6O1

[ "Er", "Ga", "Pa" ]

3

ABC

ErGaPa

Er1 Ga1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.416355283, 3.416355283 ], [ 3.416355283, 0, 3.416355283 ], [ 3.416355283, 3.416355283, 0 ] ]

oqmd-5646674

[ [ 3.4163600000000027, 3.4163600000000027, 3.4163600000000027 ], [ 1.7081800000000014, 1.7081800000000014, 1.7081800000000014 ], [ 0, 0, 0 ] ]

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

[ "Er", "Ga", "Pa" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.18610958, 0, 0 ], [ 0, 6.18610958, 0 ], [ 0, 0, 6.18610958 ] ]

-16.638

[ 0.009, -0.003, 0.039 ]

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

0.065706

null

pbe

true

580059016043a177431128de9672b0cd_216_Er1Pa1Ga1

[ "Ag", "As", "Bi", "Mg" ]

24

A2B2CD

Ag2AsBiMg2

Ag2 As1 Bi1 Mg2

4

[ 1, 1, 1 ]

3

[ [ 11.209211209, 0, 0 ], [ 0, 4.631115395, 0 ], [ -3.941986203, 0, 10.600974103 ] ]

oqmd-9796282

[ [ 3.639120000000001, 2.3155600000000005, 1.38767 ], [ 7.588540000000002, 0, 2.82618 ], [ -0.2758299999999999, 2.3155600000000005, 3.6632 ], [ 3.6967300000000014, 0, 5.545969999999999 ], [ 7.23978, 2.3155600000000005, 6.7397599999999995 ], [ 0.13551000000000046, 0, 7.82816 ], [ 3.6139300000000008, 2.3155600000000005, 9.34691 ], [ 7.156299999999999, 0, 10.38818 ], [ 10.26575, 0, 2.42515 ], [ 6.48289, 0, 5.37799 ], [ 2.801190000000001, 0, 8.09465 ], [ 6.304900000000001, 2.3155600000000005, 9.25092 ], [ 6.51687, 2.3155600000000005, 1.4402699999999995 ], [ 2.6807700000000017, 2.3155600000000005, 4.08488 ], [ -1.0177599999999996, 2.3155600000000005, 6.517949999999999 ], [ -1.1328199999999995, 0, 10.489969999999998 ], [ 8.38667, 0, 0.04699 ], [ 0.7239699999999999, 2.3155600000000005, 1.09323 ], [ 4.702630000000001, 0, 2.8826999999999994 ], [ 8.148250000000003, 2.3155600000000005, 4.17263 ], [ 0.7261799999999994, 0, 4.98918 ], [ 4.519270000000001, 2.3155600000000005, 6.805619999999999 ], [ 8.2849, 0, 7.84287 ], [ 0.8617800000000005, 2.3155600000000005, 9.271119999999998 ] ]

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

[ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "As", "As", "As", "As", "Bi", "Bi", "Bi", "Bi", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 7.06948596, 0, -0.23104557 ], [ 0, 7.29322977, 0 ], [ -0.23104557, 0, 6.90471126 ] ]

-73.6389

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

[ [ -0.006189, 0, 0.007894 ], [ 0.009286, 0, -0.000623 ], [ -0.013584, 0, 0.000765 ], [ 0.002053, 0, -0.000244 ], [ -0.007991, 0, 0.005044 ], [ 0.00563, 0, -0.011457 ], [ -0.005532, 0, 0.012642 ], [ 0.010862, 0, -0.020121 ], [ 0.018913, 0, -0.02862 ], [ 0.00432, 0, -0.005312 ], [ 0.016589, 0, 0.00911 ], [ -0.004279, 0, 0.002709 ], [ -0.024835, 0, 0.018212 ], [ -0.012795, 0, 0.018566 ], [ -0.008105, 0, -0.022055 ], [ 0.029351, 0, -0.026773 ], [ 0.005544, 0, 0.005596 ], [ -0.00294, 0, 0.006987 ], [ 0.003381, 0, 0.004284 ], [ -0.013606, 0, 0.011767 ], [ -0.004497, 0, -0.006681 ], [ -0.016318, 0, 0.012933 ], [ 0.012922, 0, 0.002869 ], [ 0.001819, 0, 0.002507 ] ]

null

pbe

true

6fabd852440855c6cc2b5a6d057c04ee_6_Mg8Ag8Bi4As4

[ "Au", "Cu", "In", "W" ]

4

ABCD

AuCuInW

Au1 Cu1 In1 W1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.252713, 3.252713 ], [ 3.252713, 0, 3.252713 ], [ 3.252713, 3.252713, 0 ] ]

oqmd-2617796

[ [ 3.2527099999999987, 3.2527099999999987, 3.2527099999999987 ], [ 4.879069999999997, 4.879069999999997, 4.879069999999997 ], [ 0, 0, 0 ], [ 1.6263599999999985, 1.6263599999999985, 1.6263599999999985 ] ]

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

[ "Au", "Cu", "In", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.06326, 0, 0 ], [ 0, 8.06326, 0 ], [ 0, 0, 8.06326 ] ]

-20.2548

[ 0, 0, 0, 0 ]

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

1.81099

null

pbe

true

a30172da814a428d8bef3a5cd3eb5758_216_In1Cu1W1Au1

[ "Bi", "Co", "In", "Li" ]

4

ABCD

BiCoInLi

Bi1 Co1 In1 Li1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.2918, 3.2918 ], [ 3.2918, 0, 3.2918 ], [ 3.2918, 3.2918, 0 ] ]

oqmd-2870766

[ [ 3.2918, 3.2918, 3.2918 ], [ 1.6459, 1.6459, 1.6459 ], [ 0, 0, 0 ], [ 4.9376999999999995, 4.9376999999999995, 4.9376999999999995 ] ]

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

[ "Bi", "Co", "In", "Li" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 27.03324, 0, 0 ], [ 0, 27.03324, 0 ], [ 0, 0, 27.03324 ] ]

-15.5875

[ 0, 0, 0, 0 ]

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

0.073952

null

pbe

true

1518b8d550c666fcba6a308137563389_216_Li1In1Co1Bi1

[ "In", "Lu", "N", "O" ]

8

ABCD

InLuNO

In1 Lu1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 3.995461927, 0, 0 ], [ 0, 3.995461927, 0 ], [ 0, 0, 7.664267599 ] ]

oqmd-7062578

[ [ 0, 0, 3.83213 ], [ 1.99773, 1.99773, 3.83213 ], [ 0, 1.99773, 0.9155500000000002 ], [ 1.99773, 0, 6.7487200000000005 ], [ 1.99773, 0, 2.57679 ], [ 0, 1.99773, 5.08748 ], [ 0, 0, 0 ], [ 1.99773, 1.99773, 0 ] ]

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

[ "In", "In", "Lu", "Lu", "N", "N", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 19.63514912, 0, 0 ], [ 0, 19.63514912, 0 ], [ 0, 0, 21.86292126 ] ]

-50.1914

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.044149 ], [ 0, 0, 0.044149 ], [ 0, 0, 0.015069 ], [ 0, 0, -0.015069 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002272

null

pbe

true

2f9f98b1a9ddbb347f5bf8ea0f808136_129_Lu2In2N2O2

[ "Ag", "Co", "In", "Se", "Te" ]

12

A2BCDE

AgCoInSe2Te

Ag1 Co1 In1 Se2 Te1

5

[ 1, 1, 1 ]

3

[ [ 1.736930914, -7.429718292, 0 ], [ 1.736930914, 7.429718292, 0 ], [ 0, 0, 10.494675489 ] ]

oqmd-7443922

[ [ 1.73693, -2.39238, 2.62367 ], [ 1.73693, 2.3923800000000006, 7.87101 ], [ 0, 0, 0 ], [ 0, 0, 5.24734 ], [ 1.73693, 2.7866499999999994, 2.62367 ], [ 1.73693, -2.7866499999999994, 7.87101 ], [ 1.73693, -1.623300000000001, 0.03892 ], [ 1.73693, -1.623300000000001, 5.20842 ], [ 1.73693, 1.6233000000000009, 5.286260000000001 ], [ 1.73693, 1.6233000000000009, 10.45576 ], [ 1.73693, -7.280670000000001, 2.62367 ], [ 1.73693, 7.280670000000001, 7.87101 ] ]

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

[ "Ag", "Ag", "Co", "Co", "In", "In", "Se", "Se", "Se", "Se", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 3.35293153, 0, 0 ], [ 0, 8.11694352, 0 ], [ 0, 0, 7.38225499 ] ]

-47.3649

[ 0, 0, -0.016, -0.015, -0.001, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.032875, 0 ], [ 0, 0.032875, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.031198, 0 ], [ 0, -0.031198, 0 ], [ 0, -0.019221, -0.005698 ], [ 0, -0.019221, 0.005698 ], [ 0, 0.019221, -0.005698 ], [ 0, 0.019221, 0.005698 ], [ 0, -0.049008, 0 ], [ 0, 0.049008, 0 ] ]

-0.031396

null

pbe

true

4e098251a7fd95bcb87f0b4ae2e6fed5_63_In2Co2Ag2Te2Se4

[ "Al", "Co" ]

24

A2B

AlCo2

Al1 Co2

2

[ 1, 1, 1 ]

3

[ [ 4.708198544, 0, 0 ], [ -2.354099272, 4.077419545, 0 ], [ 0, 0, 15.043371544 ] ]

oqmd-8188658

[ [ 0, 0, 1.38905 ], [ -6.425299348575227e-17, 2.71828, 1.92606 ], [ -6.425299348575227e-17, 2.71828, 5.59563 ], [ 0, 0, 6.132640000000001 ], [ 0, 0, 8.910740000000002 ], [ 2.3541000000000003, 1.35914, 9.44775 ], [ 2.3541000000000003, 1.35914, 13.117310000000002 ], [ 0, 0, 13.654320000000002 ], [ 2.3541, 0, 0 ], [ -1.1770497673471865, 2.0387100000000005, 0 ], [ 1.17705, 2.0387100000000005, 0 ], [ 2.3541000000000003, 1.35914, 2.48618 ], [ -3.3084547719655466e-17, 1.29126, 3.76084 ], [ -1.23584, 3.43179, 3.76084 ], [ 1.23584, 3.43179, 3.76084 ], [ 2.3541000000000003, 1.35914, 5.03551 ], [ 2.3541, 0, 7.52169 ], [ -1.1770497673471865, 2.0387100000000005, 7.52169 ], [ 1.17705, 2.0387100000000005, 7.52169 ], [ -6.425299348575227e-17, 2.71828, 10.00787 ], [ 1.1182600000000005, 0.64563, 11.28253 ], [ 3.58993, 0.64563, 11.28253 ], [ 2.3541, 2.78616, 11.28253 ], [ -6.425299348575227e-17, 2.71828, 12.55719 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 26.7638573, 0, 0 ], [ 0, 26.7638573, 0 ], [ 0, 0, 25.38268846 ] ]

-146.447

[ -0.012, -0.032, -0.033, -0.012, -0.012, -0.033, -0.032, -0.012, 1.204, 1.054, 1.281, 1.583, 1.179, 1.353, 0.893, 1.581, 1.197, 1.04, 1.277, 1.581, 0.893, 1.353, 1.179, 1.583 ]

[ [ 0, 0, 0.006019 ], [ 0, 0, 0.023175 ], [ 0, 0, -0.023175 ], [ 0, 0, -0.006019 ], [ 0, 0, 0.006019 ], [ 0, 0, 0.023175 ], [ 0, 0, -0.023175 ], [ 0, 0, -0.006019 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.033356 ], [ 0, -0.004431, 0 ], [ -0.003837, 0.002215, 0 ], [ 0.003837, 0.002215, 0 ], [ 0, 0, 0.033356 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.033356 ], [ -0.003837, -0.002215, 0 ], [ 0.003837, -0.002215, 0 ], [ 0, 0.004431, 0 ], [ 0, 0, 0.033356 ] ]

19.345

null

pbe

true

0dad8388c2e4ece54fc0d30c44880717_194_Al8Co16

[ "Co", "O", "S", "Sr" ]

8

ABCD

CoOSSr

Co1 O1 S1 Sr1

4

[ 1, 1, 1 ]

3

[ [ 3.967134, 0, 0 ], [ -1.983566, 3.149046, 0 ], [ 0, 0, 12.083133 ] ]

oqmd-3058134

[ [ 1.2160695016056877e-17, 1.9093400000000005, 2.6431400000000025 ], [ 1.9835699999999987, 1.23971, 8.684710000000006 ], [ -5.933716132582981e-16, 1.5467200000000008, 4.490440000000004 ], [ 1.9835699999999992, 1.6023199999999995, 10.532000000000004 ], [ 1.9835699999999992, 0.9207999999999988, 1.762010000000003 ], [ -8.889914764735533e-16, 2.2282500000000014, 7.803570000000005 ], [ 1.9835700000000016, 2.5293799999999997, 5.4554299999999945 ], [ -5.844611841547124e-16, 0.6196600000000011, 11.496999999999998 ] ]

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

[ "Co", "Co", "O", "O", "S", "S", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.08547, 0.00001, 0 ], [ 0.00001, 21.00034, 0 ], [ 0, 0, 2.97128 ] ]

-42.0092

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

[ [ 0, -0.079489, 0.078151 ], [ 0, 0.079489, 0.078151 ], [ 0, 0.016641, -0.190166 ], [ 0, -0.016641, -0.190166 ], [ 0, 0.047149, 0.012681 ], [ 0, -0.047149, 0.012681 ], [ 0, 0.056592, 0.099334 ], [ 0, -0.056592, 0.099334 ] ]

-1.9994

null

pbe

true

444d2be73d5cc9693b0b10f58efe9ac1_36_Sr2Co2S2O2

[ "Fe", "Hg", "O", "Te" ]

32

ABCD

FeHgOTe

Fe1 Hg1 O1 Te1

4

[ 1, 1, 1 ]

3

[ [ 7.434662689, 0, 0 ], [ 0, 12.128331771, 0 ], [ 0, 0, 7.534997371 ] ]

oqmd-5794277

[ [ 1.8450999999999995, 5.163550000000001, 0.12546 ], [ 1.8722299999999996, 11.22771, 0.12546 ], [ 5.562429999999999, 5.163550000000001, 3.64203 ], [ 5.589559999999999, 11.22771, 3.64203 ], [ 1.8450999999999995, 0.90062, 3.892959999999999 ], [ 1.8722299999999996, 6.96479, 3.892959999999999 ], [ 5.562429999999999, 0.90062, 7.40953 ], [ 5.589559999999999, 6.96479, 7.40953 ], [ 7.091389999999998, 3.17498, 1.4556099999999998 ], [ 4.0606, 9.239140000000004, 1.4556099999999998 ], [ 3.3740599999999996, 3.17498, 2.31188 ], [ 0.34327, 9.239140000000004, 2.31188 ], [ 7.091389999999998, 2.8891900000000006, 5.223109999999999 ], [ 4.0606, 8.95336, 5.223109999999999 ], [ 3.3740599999999996, 2.8891900000000006, 6.07938 ], [ 0.34327, 8.95336, 6.07938 ], [ 1.86591, 3.3010000000000006, 0.5034699999999999 ], [ 1.85142, 9.36516, 0.5034699999999999 ], [ 5.583239999999999, 3.3010000000000006, 3.2640199999999995 ], [ 5.56875, 9.36516, 3.2640199999999995 ], [ 1.86591, 2.763170000000001, 4.27097 ], [ 1.85142, 8.827340000000001, 4.27097 ], [ 5.583239999999999, 2.763170000000001, 7.0315199999999995 ], [ 5.56875, 8.827340000000001, 7.0315199999999995 ], [ 3.7471999999999994, 0.20658, 1.87575 ], [ 7.404789999999999, 6.270740000000001, 1.87575 ], [ 0.029869999999999997, 0.20658, 1.89174 ], [ 3.68746, 6.270740000000001, 1.89174 ], [ 3.7471999999999994, 5.857590000000001, 5.64325 ], [ 7.404789999999999, 11.92176, 5.64325 ], [ 0.029869999999999997, 5.857590000000001, 5.65924 ], [ 3.68746, 11.92176, 5.65924 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.33620276, 0, 0 ], [ 0, 17.92191446, 0 ], [ 0, 0, 16.62321559 ] ]

-122.297

[ 3.544, 3.544, 3.545, 3.545, 3.544, 3.545, 3.544, 3.544, 0.02, 0.021, 0.021, 0.019, 0.02, 0.021, 0.022, 0.02, 0.12, 0.119, 0.119, 0.119, 0.12, 0.118, 0.12, 0.119, -0.056, -0.057, -0.057, -0.055, -0.055, -0.057, -0.057, -0.056 ]

[ [ 0.001776, 0.004922, 0.000892 ], [ -0.001776, 0.004922, 0.000892 ], [ 0.001776, 0.004922, -0.000892 ], [ -0.001776, 0.004922, -0.000892 ], [ 0.001776, -0.004922, 0.000892 ], [ -0.001776, -0.004922, 0.000892 ], [ 0.001776, -0.004922, -0.000892 ], [ -0.001776, -0.004922, -0.000892 ], [ 0.034994, -0.002205, -0.013211 ], [ -0.034994, -0.002205, -0.013211 ], [ 0.034994, -0.002205, 0.013211 ], [ -0.034994, -0.002205, 0.013211 ], [ 0.034994, 0.002205, -0.013211 ], [ -0.034994, 0.002205, -0.013211 ], [ 0.034994, 0.002205, 0.013211 ], [ -0.034994, 0.002205, 0.013211 ], [ 0.018856, -0.003401, 0.011568 ], [ -0.018856, -0.003401, 0.011568 ], [ 0.018856, -0.003401, -0.011568 ], [ -0.018856, -0.003401, -0.011568 ], [ 0.018856, 0.003401, 0.011568 ], [ -0.018856, 0.003401, 0.011568 ], [ 0.018856, 0.003401, -0.011568 ], [ -0.018856, 0.003401, -0.011568 ], [ -0.001441, -0.002453, -0.01293 ], [ 0.001441, -0.002453, -0.01293 ], [ -0.001441, -0.002453, 0.01293 ], [ 0.001441, -0.002453, 0.01293 ], [ -0.001441, 0.002453, -0.01293 ], [ 0.001441, 0.002453, -0.01293 ], [ -0.001441, 0.002453, 0.01293 ], [ 0.001441, 0.002453, 0.01293 ] ]

29.9341

null

pbe

false

409067fb5a6dcfc00334a01a38575fbd_61_Fe8Hg8Te8O8

[ "K", "Sc", "Se", "Tb" ]

12

A3BCD

KScSe3Tb

K1 Sc1 Se3 Tb1

4

[ 1, 1, 1 ]

3

[ [ 2.155955959, -7.535430867, 0 ], [ 2.155955959, 7.535430867, 0 ], [ 0, 0, 11.153268362 ] ]

oqmd-4966306

[ [ 2.1559600000000008, 3.6495599999999944, 2.788319999999995 ], [ 2.1559600000000008, -3.6495599999999944, 8.364950000000004 ], [ 2.1559599999999985, -0.5067299999999982, 2.788319999999995 ], [ 2.1559599999999985, 0.5067299999999987, 8.364950000000004 ], [ 2.1559600000000008, -1.9067099999999988, 0.6460899999999996 ], [ 2.155959999999999, -6.562749999999999, 2.788319999999995 ], [ 2.1559600000000008, -1.9067099999999988, 4.9305499999999975 ], [ 2.1559600000000008, 1.9067099999999988, 6.222720000000001 ], [ 2.155959999999999, 6.562749999999999, 8.364950000000004 ], [ 2.1559600000000008, 1.9067099999999988, 10.507179999999996 ], [ 0, 0, 0 ], [ 0, 0, 5.576629999999998 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "K", "K", "Sc", "Sc", "Se", "Se", "Se", "Se", "Se", "Se", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 1.43341177, 0, 0 ], [ 0, 2.14788915, 0 ], [ 0, 0, 1.23650878 ] ]

-63.9047

[ 0, 0, 0.021, 0.023, -0.001, -0.002, -0.001, -0.001, -0.002, -0.001, 0.018, 0.018 ]

[ [ 0, -0.024687, 0 ], [ 0, 0.024687, 0 ], [ 0, -0.020708, 0 ], [ 0, 0.020708, 0 ], [ 0, -0.003832, 0.009676 ], [ 0, 0.00031, 0 ], [ 0, -0.003832, -0.009676 ], [ 0, 0.003832, 0.009676 ], [ 0, -0.00031, 0 ], [ 0, 0.003832, -0.009676 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.146857

null

pbe

true

2c6c6605db2a0d521a883a658a06731f_63_K2Tb2Sc2Se6

[ "Mn", "Na", "Tb", "Te" ]

12

A3BCD

MnNaTbTe3

Mn1 Na1 Tb1 Te3

4

[ 1, 1, 1 ]

3

[ [ 8.661584572, 0, 0 ], [ 0, 4.35539743, 0 ], [ -2.714031393, 0, 10.134264614 ] ]

oqmd-7806422

[ [ 0.41765, 1.08885, 1.045 ], [ 5.52991, 3.26655, 9.08926 ], [ 6.06019, 3.26655, 2.2947599999999997 ], [ -0.1126400000000002, 1.08885, 7.8395 ], [ 1.8017999999999996, 3.26655, 3.61579 ], [ 4.145760000000001, 1.08885, 6.518469999999999 ], [ 1.98737, 3.26655, 0.3889699999999999 ], [ 3.97558, 1.08885, 3.4557899999999995 ], [ -0.3941999999999999, 1.08885, 3.5651899999999994 ], [ 6.34175, 3.26655, 6.56907 ], [ 1.97197, 3.26655, 6.67848 ], [ 3.96018, 1.08885, 9.7453 ] ]

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

[ "Mn", "Mn", "Na", "Na", "Tb", "Tb", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.58368199, 0, 0.94854197 ], [ 0, 7.63858365, 0 ], [ 0.94854197, 0, 5.7900597 ] ]

-59.321

[ 4.134, 4.134, 0.001, 0.001, 0.064, 0.064, 0.087, 0.027, 0.05, 0.05, 0.027, 0.087 ]

[ [ 0.014559, 0, 0.020988 ], [ -0.014559, 0, -0.020988 ], [ 0.017965, 0, 0.051518 ], [ -0.017965, 0, -0.051518 ], [ 0.04505, 0, -0.00122 ], [ -0.04505, 0, 0.00122 ], [ 0.017531, 0, -0.009687 ], [ 0.002939, 0, -0.014363 ], [ 0.00047, 0, 0.014031 ], [ -0.00047, 0, -0.014031 ], [ -0.002939, 0, 0.014363 ], [ -0.017531, 0, 0.009687 ] ]

10.0079

null

pbe

false

2d42824a6791046acd542b7369a37890_11_Na2Tb2Mn2Te6

[ "Mn", "Ni", "Si", "Zn" ]

4

ABCD

MnNiSiZn

Mn1 Ni1 Si1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.925342, 2.925342 ], [ 2.925342, 0, 2.925342 ], [ 2.925342, 2.925342, 0 ] ]

oqmd-2240663

[ [ 4.388010000000001, 4.388010000000001, 4.388010000000001 ], [ 2.9253399999999994, 2.9253399999999994, 2.9253399999999994 ], [ 1.4626700000000026, 1.4626700000000026, 1.4626700000000026 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Ni", "Si", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 33.69953, 0, 0 ], [ 0, 33.69953, 0 ], [ 0, 0, 33.69953 ] ]

-21.4624

[ 3.347, 0.29, 0.003, -0.002 ]

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

3.7666

null

pbe

false

45cc6ff904614b636fdf45922e0aca7b_216_Mn1Zn1Si1Ni1

[ "O", "P", "Pd", "Sn" ]

8

ABCD

OPPdSn

O1 P1 Pd1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 3.437062512, 0, 0 ], [ 0, 6.708723868, 0 ], [ 0, 0, 6.606194355 ] ]

oqmd-5270360

[ [ 0, 5.569319999999999, 2.5998700000000023 ], [ 0, 1.1394100000000025, 5.9029700000000025 ], [ 1.71853, 2.044680000000001, 2.3551700000000015 ], [ 1.71853, 4.66405, 5.658270000000002 ], [ 0, 5.451380000000001, 0.24737999999999985 ], [ 0, 1.2573499999999993, 3.55048 ], [ 1.71853, 4.494239999999999, 3.081729999999997 ], [ 1.71853, 2.214490000000002, 6.384829999999997 ] ]

[{"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"]}, {"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"]}]

[ "O", "O", "P", "P", "Pd", "Pd", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.6698542, 0, 0 ], [ 0, 18.36399772, 0 ], [ 0, 0, 19.19167215 ] ]

-42.5387

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

[ [ 0, -0.003357, -0.037004 ], [ 0, 0.003357, -0.037004 ], [ 0, -0.001506, 0.0167 ], [ 0, 0.001506, 0.0167 ], [ 0, -0.02771, 0.008066 ], [ 0, 0.02771, 0.008066 ], [ 0, 0.047896, 0.012239 ], [ 0, -0.047896, 0.012239 ] ]

null

pbe

true

1ab187db9e9ac08ed0e968d72a91ba99_26_Sn2P2Pd2O2

[ "Ce", "Cu", "O", "Pu", "Se" ]

8

A2B2C2DE

CeCu2O2PuSe2

Ce1 Cu2 O2 Pu1 Se2

5

[ 1, 1, 1 ]

3

[ [ 4.027993021, 0, 0 ], [ 0, 4.027993021, 0 ], [ 0, 0, 8.752913004 ] ]

oqmd-9208622

[ [ 2.014, 2.014, 7.49845 ], [ 2.014, 0, 4.36353 ], [ 0, 2.014, 4.36353 ], [ 2.014, 0, 0.03004 ], [ 0, 2.014, 0.03004 ], [ 0, 0, 1.2064 ], [ 2.014, 2.014, 2.88334 ], [ 0, 0, 5.88341 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Ce", "Cu", "Cu", "O", "O", "Pu", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.25, 0.125, 0.25 ]

[ [ 20.81596779, 0, 0 ], [ 0, 20.81596779, 0 ], [ 0, 0, 20.27545815 ] ]

-54.1538

[ 0.001, 0.003, -0.001, -0.033, -0.033, 5.061, -0.011, 0.002 ]

[ [ 0, 0, -0.01765 ], [ 0, 0, -0.037682 ], [ 0, 0, -0.037682 ], [ 0, 0, -0.027895 ], [ 0, 0, -0.027895 ], [ 0, 0, 0.089336 ], [ 0, 0, 0.006491 ], [ 0, 0, 0.052975 ] ]

5.00005

null

pbe

false

3f7d197d360cadcdcb1ce6ceda3712bf_99_Ce1Pu1Cu2Se2O2

[ "Eu", "Os" ]

6

A2B

Eu2Os

Eu2 Os1

2

[ 1, 1, 1 ]

3

[ [ 4.137753, 2.388933, 6.756922 ], [ -4.137753, 2.388933, 6.756922 ], [ 0, -4.777865, 6.756922 ] ]

oqmd-4468273

[ [ 0, 0, 0 ], [ 2.0688790562388903, 1.19446797584533, 3.3784651743204095 ], [ -2.0688790562388903, 1.19446797584533, 3.3784651743204095 ], [ 0, -2.388930597631177, 3.3784583096440035 ], [ 1.5764151248196298e-17, 3.1472617389982167e-15, 2.533830000000003 ], [ 4.5050401833146425e-17, 2.096828115393874e-15, 17.736930000000008 ] ]

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

[ "Eu", "Eu", "Eu", "Eu", "Os", "Os" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 3.27685, 0, 0 ], [ 0, 3.27685, 0 ], [ 0, 0, 3.27685 ] ]

-24.3656

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

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

-0.00155

null

pbe

false

2ac2c90acc5807926afca4bd1b891bcb_227_Eu4Os2

[ "As", "Na", "W" ]

3

ABC

AsNaW

As1 Na1 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.071292, 3.071292 ], [ 3.071292, 0, 3.071292 ], [ 3.071292, 3.071292, 0 ] ]

oqmd-3060914

[ [ 0, 0, 0 ], [ 1.5356500000000002, 1.5356500000000002, 1.5356500000000002 ], [ 4.606940000000001, 4.606940000000001, 4.606940000000001 ] ]

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

[ "As", "Na", "W" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.08722, 0, 0 ], [ 0, 8.08722, 0 ], [ 0, 0, 8.08722 ] ]

-16.4479

[ 0, 0, 0 ]

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

1.45519

null

pbe

true

46cc44f3647286c1147e2b468a3a035d_216_Na1As1W1

[ "Ce", "Fe", "Si" ]

5

A3BC

CeFeSi3

Ce1 Fe1 Si3

3

[ 1, 1, 1 ]

3

[ [ -2.080254004, 2.080254004, 4.885552415 ], [ 2.080254004, -2.080254004, 4.885552415 ], [ 2.080254004, 2.080254004, -4.885552415 ] ]

oqmd-5372548

[ [ -2.7558654985368667e-17, 2.7558654985368667e-17, 4.103649999999997 ], [ -6.508238988358495e-17, 6.508238988358495e-17, 7.439280000000004 ], [ 6.67012442677023e-17, -6.67012442677023e-17, 9.701710000000006 ], [ -1.6392324312357923e-16, 2.080250000000002, 1.6156399999999964 ], [ 2.0802500000000017, 5.812136180145204e-17, 1.6156399999999964 ] ]

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

[ "Ce", "Fe", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.6 ]

[ [ 6.77940721, 0, 0 ], [ 0, 6.77940721, 0 ], [ 0, 0, 4.0932261 ] ]

-32.117

[ -0.001, 0.008, 0, 0, 0 ]

[ [ 0, 0, -0.002164 ], [ 0, 0, 0.057124 ], [ 0, 0, -0.023669 ], [ 0, 0, -0.015645 ], [ 0, 0, -0.015645 ] ]

0.007065

null

pbe

false

f9cfa08bcfe7d621ff3675af106f9ed9_107_Ce1Fe1Si3

[ "H", "K", "Se" ]

6

ABC

HKSe

H1 K1 Se1

3

[ 1, 1, 1 ]

3

[ [ 4.477319086, 0, 0 ], [ 0, 5.164543021, 0 ], [ -1.356253528, 0, 6.695495981 ] ]

oqmd-5365849

[ [ 1.8845399999999988, 1.2911399999999993, 2.6317500000000025 ], [ 1.2365200000000005, 3.87341, 4.063750000000002 ], [ 3.03701, 3.87341, 1.6311999999999978 ], [ 0.08406000000000008, 1.2911399999999993, 5.0643 ], [ 0.7459100000000021, 1.2911399999999993, 1.6669900000000006 ], [ 2.3751600000000015, 3.87341, 5.028499999999998 ] ]

[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "H", "H", "K", "K", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.81064673, 0, -2.16300939 ], [ 0, 6.44459045, 0 ], [ -2.16300939, 0, 4.59054332 ] ]

-20.0977

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

[ [ -0.078048, 0, -0.072678 ], [ 0.078048, 0, 0.072678 ], [ -0.004215, 0, 0.00616 ], [ 0.004215, 0, -0.00616 ], [ 0.082937, 0, 0.074107 ], [ -0.082937, 0, -0.074107 ] ]

null

pbe

false

bacaf152ce98511228a5752c5c579987_11_K2H2Se2

[ "Al", "Cr", "Hf", "Os" ]

4

ABCD

AlCrHfOs

Al1 Cr1 Hf1 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.150458, 3.150458 ], [ 3.150458, 0, 3.150458 ], [ 3.150458, 3.150458, 0 ] ]

oqmd-2572332

[ [ 0, 0, 0 ], [ 4.725690000000002, 4.725690000000002, 4.725690000000002 ], [ 3.1504599999999967, 3.1504599999999967, 3.1504599999999967 ], [ 1.5752299999999984, 1.5752299999999984, 1.5752299999999984 ] ]

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

[ "Al", "Cr", "Hf", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.37166, 0, 0 ], [ 0, 10.37166, 0 ], [ 0, 0, 10.37166 ] ]

-36.0021

[ 0, 0, 0, 0 ]

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

3.00177

null

pbe

false

a4a9cdf5ba0de6e8b6483e5b87d77d31_216_Hf1Al1Cr1Os1

[ "Au", "Ho", "O", "Se" ]

16

ABCD

AuHoOSe

Au1 Ho1 O1 Se1

4

[ 1, 1, 1 ]

3

[ [ 5.552113, 0, 0 ], [ 0, 5.551555, 0 ], [ 0, 0, 9.477707 ] ]

oqmd-3728632

[ [ 0, 0, 4.738849999999997 ], [ 2.776060000000001, 0, 4.738849999999997 ], [ 0, 2.7757800000000024, 4.738849999999997 ], [ 2.776060000000001, 2.7757800000000024, 4.738849999999997 ], [ 1.3884000000000014, 1.388900000000003, 1.0995100000000018 ], [ 4.163709999999998, 4.162650000000002, 1.0995100000000018 ], [ 4.163709999999998, 1.388900000000003, 8.378190000000002 ], [ 1.3884000000000014, 4.162650000000002, 8.378190000000002 ], [ 0, 0, 0 ], [ 2.776060000000001, 0, 0 ], [ 0, 2.7757800000000024, 0 ], [ 2.776060000000001, 2.7757800000000024, 0 ], [ 4.164990000000001, 1.3880100000000006, 2.666699999999999 ], [ 1.3871199999999988, 4.163539999999999, 2.666699999999999 ], [ 1.3871199999999988, 1.3880100000000006, 6.811009999999999 ], [ 4.164990000000001, 4.163539999999999, 6.811009999999999 ] ]

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

[ "Au", "Au", "Au", "Au", "Ho", "Ho", "Ho", "Ho", "O", "O", "O", "O", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.33265, 0, 0 ], [ 0, 11.46883, 0 ], [ 0, 0, 14.135 ] ]

-94.3704

[ 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 ], [ -0.006859, -0.020325, 0.010261 ], [ 0.006859, 0.020325, 0.010261 ], [ 0.006859, -0.020325, -0.010261 ], [ -0.006859, 0.020325, -0.010261 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.003886, -0.001209, 0.005466 ], [ 0.003886, 0.001209, 0.005466 ], [ 0.003886, -0.001209, -0.005466 ], [ -0.003886, 0.001209, -0.005466 ] ]

0.004707

null

pbe

true

3983ee423c35155c94b6aeb68bc81bac_129_Ho4Au4Se4O4

[ "B", "Eu", "Os", "Ru" ]

10

A5B2C2D

B5Eu2Os2Ru

B5 Eu2 Os2 Ru1

4

[ 1, 1, 1 ]

3

[ [ 5.305494686, -2.04082107, 0 ], [ 5.305494686, 2.04082107, 0 ], [ -4.537440858, 0, 6.588997993 ] ]

oqmd-6108015

[ [ 5.07501, 0.021399999999999923, 0.79682 ], [ 5.409680000000002, 1.1498600000000003, 2.06809 ], [ 3.0367700000000015, -0.9203300000000002, 3.2945000000000007 ], [ 0.6638700000000006, 1.14986, 4.52091 ], [ 0.9985400000000016, 0.021399999999999995, 5.79218 ], [ 2.4971000000000005, 1.1332100000000005, 1.53778 ], [ 3.576450000000001, 1.13321, 5.051220000000001 ], [ 4.895310000000001, -0.95657, 2.66276 ], [ 1.17824, -0.95657, 3.92624 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "B", "B", "B", "B", "B", "Eu", "Eu", "Os", "Os", "Ru" ]

2024-11-01 00:00:00

[ 0.5, 0.2, 0.2, 0.1 ]

[ [ 6.6137921, 0, 1.20209312 ], [ 0, 8.55627531, 0 ], [ 1.20209312, 0, 6.9715982 ] ]

-73.5615

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

[ [ -0.013954, -0.016913, 0.001393 ], [ 0.002357, -0.013049, 0.008736 ], [ 0, 0.003574, 0 ], [ -0.002357, -0.013049, -0.008736 ], [ 0.013954, -0.016913, -0.001393 ], [ 0.00635, -0.024947, 0.0018 ], [ -0.00635, -0.024947, -0.0018 ], [ -0.031644, 0.026084, 0.018438 ], [ 0.031644, 0.026084, -0.018438 ], [ 0, 0.054076, 0 ] ]

0.004306

null

pbe

false

b6d1ea4128acb9edf85f64d3f9b62cbe_5_Eu2B5Os2Ru1

[ "Br", "Ge", "Hf", "Hg" ]

10

A6B2CD

Br6GeHfHg2

Br6 Ge1 Hf1 Hg2

4

[ 1, 1, 1 ]

3

[ [ 0, 5.462787002, 5.462787002 ], [ 5.462787002, 0, 5.462787002 ], [ 5.462787002, 5.462787002, 0 ] ]

oqmd-6394013

[ [ 2.6234699999999997, 5.462789999999999, 5.46279 ], [ 5.462789999999999, 2.6234699999999997, 5.46279 ], [ 5.462789999999998, 5.462789999999998, 8.302109999999999 ], [ 5.462789999999999, 5.462789999999999, 2.62347 ], [ 5.462789999999999, 8.302109999999999, 5.46279 ], [ 8.302109999999999, 5.462789999999999, 5.46279 ], [ 5.462789999999998, 5.462789999999998, 5.462789999999999 ], [ 0, 0, 0 ], [ 2.73139, 2.73139, 2.7313900000000007 ], [ 8.194179999999998, 8.194179999999998, 8.19418 ] ]

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

[ "Br", "Br", "Br", "Br", "Br", "Br", "Ge", "Hf", "Hg", "Hg" ]

2024-11-01 00:00:00

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 2.61808953, 0, 0 ], [ 0, 2.61808953, 0 ], [ 0, 0, 2.61808953 ] ]

-32.2741

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

[ [ -0.01475, 0, 0 ], [ 0, -0.01475, 0 ], [ 0, 0, 0.01475 ], [ 0, 0, -0.01475 ], [ 0, 0.01475, 0 ], [ 0.01475, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000122

null

pbe

true

1e384c001720ea6916a03f791e6f49ce_225_Hf1Hg2Ge1Br6

[ "Ca", "O", "S", "Zn" ]

16

ABCD

CaOSZn

Ca1 O1 S1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 6.370144, 0, 0 ], [ 0, 7.882331, 0 ], [ 0, 0, 7.371999 ] ]

oqmd-3425356

[ [ 1.089470000000001, 1.4629600000000025, 0.8128899999999982 ], [ 5.280660000000002, 5.404110000000003, 2.8731100000000027 ], [ 2.0955999999999992, 6.419379999999997, 4.498889999999999 ], [ 4.27455, 2.4782100000000016, 6.559110000000003 ], [ 3.239429999999999, 1.7041999999999993, 0.9117700000000016 ], [ 3.1307100000000014, 5.645360000000001, 2.774220000000003 ], [ 6.315780000000001, 6.178150000000001, 4.597779999999999 ], [ 0.054370000000000016, 2.236969999999997, 6.460220000000003 ], [ 0.33012000000000014, 6.664010000000002, 0.8464099999999971 ], [ 6.040029999999999, 2.7228499999999993, 2.839590000000004 ], [ 2.8549599999999984, 1.2183199999999963, 4.532409999999998 ], [ 3.51519, 5.15949, 6.525590000000005 ], [ 2.4290199999999973, 5.7631799999999975, 1.058650000000004 ], [ 3.941130000000001, 1.822010000000001, 2.627349999999997 ], [ 0.7560499999999968, 2.119150000000001, 4.744649999999997 ], [ 5.614100000000001, 6.060319999999996, 6.313349999999998 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "O", "O", "O", "O", "S", "S", "S", "S", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.82556, 0, 0 ], [ 0, 13.10487, 0 ], [ 0, 0, 14.03045 ] ]

-76.1188

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

[ [ -0.018261, -0.018879, 0.015726 ], [ 0.018261, -0.018879, -0.015726 ], [ 0.018261, 0.018879, 0.015726 ], [ -0.018261, 0.018879, -0.015726 ], [ -0.026971, 0.005058, 0.006206 ], [ 0.026971, 0.005058, -0.006206 ], [ 0.026971, -0.005058, 0.006206 ], [ -0.026971, -0.005058, -0.006206 ], [ 0.023184, -0.011202, -0.002938 ], [ -0.023184, -0.011202, 0.002938 ], [ -0.023184, 0.011202, -0.002938 ], [ 0.023184, 0.011202, 0.002938 ], [ 0.021225, -0.003005, -0.029526 ], [ -0.021225, -0.003005, 0.029526 ], [ -0.021225, 0.003005, -0.029526 ], [ 0.021225, 0.003005, 0.029526 ] ]

null

pbe

false

412139e104721dee92a68dfc81122740_19_Ca4Zn4S4O4

[ "Cl", "K", "Li", "Zr" ]

20

A6B2CD

Cl6K2LiZr

Cl6 K2 Li1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 3.550926452, 2.050128343, 11.855303455 ], [ -3.550926452, 2.050128343, 11.855303455 ], [ 0, -4.100256686, 11.855303455 ] ]

oqmd-6847977

[ [ 1.490060447592609e-16, 2.0667299999999997, 16.304189999999995 ], [ 1.76336, 1.01807, 13.32846 ], [ -1.76336, 1.01807, 13.32846 ], [ -1.0648893603600321e-17, 2.036150000000001, 22.237449999999995 ], [ 1.78984, 1.03336, 19.26172 ], [ -1.78984, 1.03336, 19.26172 ], [ 1.78984, -1.0333600000000005, 16.30419 ], [ -1.78984, -1.0333600000000005, 16.30419 ], [ 5.4657173321033446e-17, -2.03615, 13.328459999999998 ], [ 1.7633599999999998, -1.01807, 22.237449999999995 ], [ -1.7633599999999998, -1.0180700000000005, 22.237449999999995 ], [ -9.253347022333502e-17, -2.0667300000000006, 19.26172 ], [ 2.7447046454936208e-17, -1.9424455573396826e-17, 4.464719999999999 ], [ -1.0334006556550291e-16, 8.25913000770929e-17, 10.382529999999996 ], [ -8.716055446058803e-17, -2.813610571168212e-17, 25.183379999999996 ], [ -9.446106920001871e-17, -1.5094763701546906e-16, 31.101189999999995 ], [ 4.6983976563332593e-17, -6.802350019254558e-17, 14.733249999999998 ], [ 9.488597972593294e-18, -1.0513127442556564e-16, 20.832659999999997 ], [ 0, 0, 0 ], [ -4.3535506399025423e-17, 7.693073367144553e-17, 17.78296 ] ]

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

[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "K", "K", "K", "K", "Li", "Li", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 10.03749902, 0, 0 ], [ 0, 10.03749902, 0 ], [ 0, 0, 9.04136445 ] ]

-83.3356

[ 0.004, -0.005, 0.003, -0.002, 0.003, 0.005, 0.005, 0.003, -0.002, 0.003, -0.005, 0.004, 0.001, 0.001, 0.001, 0.001, 0.003, 0.003, 0.718, 0.656 ]

[ [ 0, 0.014452, -0.001975 ], [ 0.00309, 0.001784, 0.003722 ], [ -0.00309, 0.001784, 0.003722 ], [ 0, 0.003568, -0.003722 ], [ 0.012515, 0.007226, 0.001975 ], [ -0.012515, 0.007226, 0.001975 ], [ 0.012515, -0.007226, -0.001975 ], [ -0.012515, -0.007226, -0.001975 ], [ 0, -0.003568, 0.003722 ], [ 0.00309, -0.001784, -0.003722 ], [ -0.00309, -0.001784, -0.003722 ], [ 0, -0.014452, 0.001975 ], [ 0, 0, 0.021317 ], [ 0, 0, -0.009231 ], [ 0, 0, 0.009231 ], [ 0, 0, -0.021317 ], [ 0, 0, -0.008776 ], [ 0, 0, 0.008776 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.99725

null

pbe

true

58be65d5ec6664eac9673ddaedf287ee_166_K4Li2Zr2Cl12

[ "Eu", "Rh", "Tl" ]

5

A2B2C

EuRh2Tl2

Eu1 Rh2 Tl2

3

[ 1, 1, 1 ]

3

[ [ -2.268631, 2.268631, 5.621847 ], [ 2.268631, -2.268631, 5.621847 ], [ 2.268631, 2.268631, -5.621847 ] ]

oqmd-4047617

[ [ 0, 0, 0 ], [ 1.6292964498407993e-17, -1.6292964498407993e-17, 4.400839999999998 ], [ 5.864090666136574e-17, -5.864090666136574e-17, 6.842860000000001 ], [ 1.7200228714651312e-16, 2.2686300000000004, 2.810929999999999 ], [ 2.2686300000000004, 1.7200228714651312e-16, 2.810929999999999 ] ]

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

[ "Eu", "Rh", "Rh", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 10.59418, 0, 0 ], [ 0, 10.59418, 0 ], [ 0, 0, 8.62875 ] ]

-22.2059

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.008537 ], [ 0, 0, -0.008537 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002854

null

pbe

false

d998138662aa2fef64068169d8cd066a_139_Eu1Tl2Rh2

[ "Ge", "Ir", "V" ]

9

ABC

GeIrV

Ge1 Ir1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.652353868, 0, 0 ], [ -3.326176934, 5.761107445, 0 ], [ 0, 0, 3.576245454 ] ]

oqmd-7897416

[ [ 1.8134300000000003, 0, 0 ], [ -0.90671127719941, 1.57047, 0 ], [ 2.4194600000000004, 4.19063, 0 ], [ 3.3261800000000004, 1.9203699999999997, 0 ], [ 1.27173366157457e-16, 3.8407399999999994, 0 ], [ 0, 0, 1.7881199999999997 ], [ 4.04921, 0, 1.7881199999999997 ], [ 1.3015699999999997, 2.254389999999999, 1.7881199999999997 ], [ -2.0246057358502325, 3.50672, 1.7881199999999997 ] ]

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

[ "Ge", "Ge", "Ge", "Ir", "Ir", "Ir", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 27.72819854, 0, 0 ], [ 0, 27.72819854, 0 ], [ 0, 0, -20.305653 ] ]

-68.9265

[ -0.026, -0.028, -0.026, -0.056, -0.053, -0.059, 0.871, 0.836, 0.902 ]

[ [ -0.188073, 0, 0 ], [ 0.094036, -0.162876, 0 ], [ 0.094036, 0.162876, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.090948, 0, 0 ], [ -0.045474, -0.078763, 0 ], [ -0.045474, 0.078763, 0 ] ]

2.47956

null

pbe

false

b630b110b3a3cb798abaaf42d10aef82_189_V3Ge3Ir3

[ "K", "Mg", "Sm", "Te" ]

12

A3BCD

KMgSmTe3

K1 Mg1 Sm1 Te3

4

[ 1, 1, 1 ]

3

[ [ 2.272265333, -8.015320138, 0 ], [ 2.272265333, 8.015320138, 0 ], [ 0, 0, 12.025103625 ] ]

oqmd-8692025

[ [ 2.27227, 4.007500000000001, 3.00628 ], [ 2.27227, -4.007500000000001, 9.01883 ], [ 2.27227, -7.472380000000001, 3.00628 ], [ 2.27227, 7.472380000000001, 9.01883 ], [ 2.27227, 3.612145596702358e-17, 0 ], [ 2.27227, 3.612145596702358e-17, 6.01255 ], [ 2.27227, -5.927810000000001, 0.71142 ], [ 2.27227, -1.1533200000000006, 3.00628 ], [ 2.27227, -5.927810000000001, 5.30114 ], [ 2.27227, 5.927810000000001, 6.72397 ], [ 2.27227, 1.15332, 9.01883 ], [ 2.27227, 5.927810000000001, 11.31369 ] ]

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

[ "K", "K", "Mg", "Mg", "Sm", "Sm", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 0.85391737, 0, 0 ], [ 0, 0.23627531, 0 ], [ 0, 0, 1.03024251 ] ]

-48.1183

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

[ [ 0, -0.023505, 0 ], [ 0, 0.023505, 0 ], [ 0, -0.013255, 0 ], [ 0, 0.013255, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.008153, -0.002882 ], [ 0, -0.021597, 0 ], [ 0, -0.008153, 0.002882 ], [ 0, 0.008153, -0.002882 ], [ 0, 0.021597, 0 ], [ 0, 0.008153, 0.002882 ] ]

-0.00186

null

pbe

true

74e59bfed91db169dda4d21eb24f85e4_63_K2Sm2Mg2Te6

[ "K", "Se", "Sm", "Zn" ]

12

A3BCD

KSe3SmZn

K1 Se3 Sm1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 8.711250854, 0, 0 ], [ 0, 4.190048291, 0 ], [ -3.169913676, 0, 9.868255489 ] ]

oqmd-7807042

[ [ 5.617929999999999, 1.04751, 2.73832 ], [ -0.0765999999999998, 3.14254, 7.12993 ], [ 7.86748, 3.14254, 1.51317 ], [ 3.230279999999999, 3.14254, 1.5626800000000003 ], [ 1.069, 1.04751, 4.444980000000001 ], [ 4.47234, 3.14254, 5.423280000000001 ], [ 2.31105, 1.04751, 8.30558 ], [ -2.32614, 1.04751, 8.355090000000002 ], [ 1.1954600000000002, 1.04751, 1.3376 ], [ 4.34587, 3.14254, 8.53065 ], [ 2.4260499999999996, 3.14254, 3.8658800000000006 ], [ 3.115289999999999, 1.04751, 6.002370000000001 ] ]

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

[ "K", "K", "Se", "Se", "Se", "Se", "Se", "Se", "Sm", "Sm", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 1.64986694, 0, 1.38236292 ], [ 0, 2.74068912, 0 ], [ 1.38236292, 0, 1.71884408 ] ]

-51.5589

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

[ [ -0.011546, 0, -0.050655 ], [ 0.011546, 0, 0.050655 ], [ 0.026805, 0, -0.007267 ], [ -0.038044, 0, -0.008335 ], [ 0.048328, 0, 0.016461 ], [ -0.048328, 0, -0.016461 ], [ 0.038044, 0, 0.008335 ], [ -0.026805, 0, 0.007267 ], [ -0.030736, 0, -0.006257 ], [ 0.030736, 0, 0.006257 ], [ 0.000985, 0, 0.018518 ], [ -0.000985, 0, -0.018518 ] ]

0.001819

null

pbe

true

9e514405150bc2b9fa4a80fe992251bd_11_K2Sm2Zn2Se6

[ "Sc", "Zr" ]

8

A3B

ScZr3

Sc1 Zr3

2

[ 1, 1, 1 ]

3

[ [ 5.602128, -3.234419, 0 ], [ -0.000026, 6.468794, 0 ], [ 0, 0, 5.137775 ] ]

oqmd-2400664

[ [ 0, 0, 0 ], [ 1.8674400000000009, 3.234259999999998, 2.5688799999999987 ], [ 0.008429999999999983, 3.2343600000000015, 0 ], [ 2.7968499999999996, 1.624470000000003, 0 ], [ 2.7968400000000027, 4.844259999999999, 0 ], [ 4.672729999999999, -1.624649999999997, 2.5688799999999987 ], [ 1.8590299999999993, -0.00013999999999886523, 2.5688799999999987 ], [ 4.672710000000002, 1.6243399999999983, 2.5688799999999987 ] ]

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

[ "Sc", "Sc", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ 9.49279, -0.00758, 0 ], [ -0.00758, 9.50154, 0 ], [ 0, 0, 7.73742 ] ]

-64.1961

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

[ [ 0.000296, -0.000513, 0 ], [ -0.000296, 0.000513, 0 ], [ -0.025189, -0.000069, 0 ], [ 0.012687, -0.021975, 0 ], [ 0.012654, 0.02178, 0 ], [ -0.012687, 0.021975, 0 ], [ 0.025189, 0.000069, 0 ], [ -0.012654, -0.02178, 0 ] ]

-0.001502

null

pbe

true

10ceb51ffefabe9ab4827b6d1bebd13c_194_Zr6Sc2

[ "Ac", "Np", "Se" ]

16

A5B2C

AcNp2Se5

Ac1 Np2 Se5

3

[ 1, 1, 1 ]

3

[ [ -3.865657929, 3.865657929, 6.792296265 ], [ 3.865657929, -3.865657929, 6.792296265 ], [ 3.865657929, 3.865657929, -6.792296265 ] ]

oqmd-9471080

[ [ -1.471181475337986e-17, 1.471181475337986e-17, 3.3961500000000004 ], [ -1.1464603745934526e-16, 1.1464603745934526e-16, 10.18844 ], [ -1.16332, 2.70233, 6.792300000000001 ], [ 1.16332, 2.70233, -1.253204994014366e-16 ], [ 2.70233, 1.16332, 6.792300000000001 ], [ 5.02898, 1.1633199999999997, 2.9190222519177244e-16 ], [ 0, 0, 0 ], [ -2.942362950675972e-17, 2.942362950675972e-17, 6.792300000000001 ], [ 2.67123, -1.1944300000000003, 4.893440000000001 ], [ 2.67123, -1.19443, 8.69115 ], [ 2.67123, 1.19443, -1.89886 ], [ 2.67123, 1.19443, 1.89886 ], [ 1.19443, 2.67123, 4.893440000000002 ], [ 1.1944300000000003, 2.6712299999999995, 8.69115 ], [ 1.1944300000000003, 5.060090000000001, -1.8988600000000004 ], [ 1.1944300000000003, 5.060090000000001, 1.8988599999999995 ] ]

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

[ "Ac", "Ac", "Np", "Np", "Np", "Np", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.625 ]

[ [ 1.92619236, 0, 0 ], [ 0, 1.92619236, 0 ], [ 0, 0, 1.44787584 ] ]

-117.807

[ 0, 0, 3.665, 3.665, 3.665, 3.665, -0.106, -0.106, -0.106, -0.106, -0.105, -0.106, -0.106, -0.105, -0.106, -0.106 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.013484, 0.013484, 0 ], [ -0.013484, 0.013484, 0 ], [ 0.013484, -0.013484, 0 ], [ -0.013484, -0.013484, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.008953, 0.008953, -0.00609 ], [ 0.008953, 0.008953, 0.00609 ], [ 0.008953, -0.008953, -0.00609 ], [ 0.008953, -0.008953, 0.00609 ], [ -0.008953, 0.008953, -0.00609 ], [ -0.008953, 0.008953, 0.00609 ], [ -0.008953, -0.008953, -0.00609 ], [ -0.008953, -0.008953, 0.00609 ] ]

14.0078

null

pbe

true

32aff3d8d96eab292d8ecf8cbd58af6a_140_Ac2Np4Se10

[ "As", "Be", "Ni" ]

3

ABC

AsBeNi

As1 Be1 Ni1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.675943, 2.675943 ], [ 2.675943, 0, 2.675943 ], [ 2.675943, 2.675943, 0 ] ]

oqmd-3670961

[ [ 1.3379700000000017, 1.3379700000000017, 1.3379700000000017 ], [ 4.013920000000002, 4.013920000000002, 4.013920000000002 ], [ 0, 0, 0 ] ]

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

[ "As", "Be", "Ni" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.76633, 0, 0 ], [ 0, 7.76633, 0 ], [ 0, 0, 7.76633 ] ]

-14.7007

[ 0, 0, 0 ]

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

-0.001232

null

pbe

true

9713c9e708463b170ee85f112aa0ed3e_216_Be1Ni1As1

[ "Br", "H", "Tb" ]

8

A2BC

Br2HTb

Br2 H1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 3.85219358, 0, 0 ], [ -1.92609679, 3.336097501, 0 ], [ 0, 0, 15.062515463 ] ]

oqmd-7747986

[ [ 1.9261, 1.11203, 1.84998 ], [ 1.9261, 1.11203, 5.681279999999999 ], [ -1.50367543877019e-16, 2.22407, 9.38124 ], [ -1.50367543877019e-16, 2.22407, 13.21254 ], [ -1.50367543877019e-16, 2.22407, 3.76563 ], [ 1.9261, 1.11203, 11.29689 ], [ 0, 0, 3.76563 ], [ 0, 0, 11.29689 ] ]

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

[ "Br", "Br", "Br", "Br", "H", "H", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 5.26248408, 0, 0 ], [ 0, 5.26248408, 0 ], [ 0, 0, 5.07884767 ] ]

-34.915

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

[ [ 0, 0, -0.039678 ], [ 0, 0, 0.039678 ], [ 0, 0, -0.039678 ], [ 0, 0, 0.039678 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000359

null

pbe

true

64a40aa2260e1b1c039ae937eb2b292c_194_Tb2H2Br4

[ "Co", "Si", "Yb" ]

6

A3B2C

Co3Si2Yb

Co3 Si2 Yb1

3

[ 1, 1, 1 ]

3

[ [ 5.219292836, 0, 0 ], [ -2.609646418, 4.520040186, 0 ], [ 0, 0, 3.421365459 ] ]

oqmd-8123932

[ [ 2.60965, 0, 1.7106799999999998 ], [ -1.304823155306425, 2.26002, 1.7106799999999998 ], [ 1.30482, 2.26002, 1.7106799999999998 ], [ 2.6096499999999994, 1.5066799999999998, 0 ], [ -1.0225271309721827e-16, 3.0133599999999996, 0 ], [ 0, 0, 0 ] ]

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

[ "Co", "Co", "Co", "Si", "Si", "Yb" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 12.1675405, 0, 0 ], [ 0, 12.1675405, 0 ], [ 0, 0, 41.97882381 ] ]

-37.0601

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

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

-0.002261

null

pbe

false

3cb6710e2760553fe4d21fcca442d750_191_Yb1Co3Si2

[ "Nb", "Pd", "Pt" ]

6

ABC

NbPdPt

Nb1 Pd1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 2.835442153, 0, 0 ], [ 0, 3.980729493, 0 ], [ 0, 0, 8.498319266 ] ]

oqmd-6594715

[ [ 0, 0, 0 ], [ 1.41772, 1.99036, 4.24916 ], [ 0, 0, 2.85862 ], [ 0, 0, 5.6397 ], [ 1.41772, 1.99036, 1.42242 ], [ 1.41772, 1.99036, 7.0759 ] ]

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

[ "Nb", "Nb", "Pd", "Pd", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 18.99392216, 0, 0 ], [ 0, 14.15255454, 0 ], [ 0, 0, 17.35803433 ] ]

-46.1058

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.011363 ], [ 0, 0, 0.011363 ], [ 0, 0, -0.008675 ], [ 0, 0, 0.008675 ] ]

-0.007288

null

pbe

true

e6d2b827b464392ee41a5f6589b5abba_47_Nb2Pd2Pt2

[ "Ni", "O", "Tm" ]

14

A4B2C

NiO4Tm2

Ni1 O4 Tm2

3

[ 1, 1, 1 ]

3

[ [ 4.646382, -4.5068, 0 ], [ -4.646382, 0, -4.5068 ], [ 4.646382, 4.5068, 0 ] ]

oqmd-1967818

[ [ 0, 0, 0 ], [ 2.3231899999999976, -2.2534, -2.2534 ], [ 1.0681500000000024, -1.0988600000000028, -3.407929999999998 ], [ -1.068149999999998, 1.0988599999999986, -3.407929999999998 ], [ 3.5782400000000005, -1.0988599999999988, -1.0988599999999986 ], [ 1.2550400000000042, 1.1545299999999978, -1.1545299999999978 ], [ 5.714530000000002, 1.0988600000000033, -1.0988599999999986 ], [ 3.391340000000005, 3.352269999999998, -1.1545299999999978 ], [ 3.39134, 1.1545300000000025, -3.3522699999999976 ], [ 1.2550400000000042, 3.3522699999999976, -3.3522699999999976 ], [ -1.1615900000000043, -1.1267, -3.3801 ], [ 1.1615900000000043, 1.1267, -3.3801 ], [ 5.807979999999997, -1.1267, -1.1267 ], [ 3.48479, 1.1267000000000005, -1.1267 ] ]

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

[ "Ni", "Ni", "O", "O", "O", "O", "O", "O", "O", "O", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 4.80306, 0, 0 ], [ 0, 4.54655, 0 ], [ 0, 0, 4.54655 ] ]

-100.977

[ 1.83, 1.83, 0.025, 0.026, 0.028, 0.027, 0.027, 0.028, 0.026, 0.025, 0.019, 0.02, 0.018, 0.017 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.034989, -0.000759, 0.000759 ], [ 0.034989, 0.000759, 0.000759 ], [ 0.034989, -0.000759, -0.000759 ], [ 0.034989, -0.000759, 0.000759 ], [ -0.034989, 0.000759, -0.000759 ], [ -0.034989, 0.000759, 0.000759 ], [ -0.034989, -0.000759, -0.000759 ], [ 0.034989, 0.000759, -0.000759 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.99248

null

pbe

false

e270436e11c7f852d5d622586e92e0cc_141_Tm4Ni2O8

[ "Bi", "Cs", "F", "Li" ]

10

A6B2CD

BiCs2F6Li

Bi1 Cs2 F6 Li1

4

[ 1, 1, 1 ]

3

[ [ 0, 4.367331923, 4.367331923 ], [ 4.367331923, 0, 4.367331923 ], [ 4.367331923, 4.367331923, 0 ] ]

oqmd-7828092

[ [ 0, 0, 0 ], [ 2.18367, 2.18367, 2.18367 ], [ 6.551, 6.551, 6.551 ], [ 2.27494, 4.36733, 4.36733 ], [ 4.36733, 2.27494, 4.36733 ], [ 4.36733, 4.36733, 6.459720000000001 ], [ 4.36733, 4.36733, 2.27494 ], [ 4.367330000000001, 6.459720000000001, 4.36733 ], [ 6.459720000000001, 4.367330000000001, 4.36733 ], [ 4.36733, 4.36733, 4.36733 ] ]

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

[ "Bi", "Cs", "Cs", "F", "F", "F", "F", "F", "F", "Li" ]

2024-11-01 00:00:00

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ 48.45787669, 0, 0 ], [ 0, 48.45787669, 0 ], [ 0, 0, 48.45787669 ] ]

-45.3595

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.004351, 0, 0 ], [ 0, -0.004351, 0 ], [ 0, 0, 0.004351 ], [ 0, 0, -0.004351 ], [ 0, 0.004351, 0 ], [ 0.004351, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

93e4a8a6e174dfffd79229f7eea424d2_225_Cs2Li1Bi1F6

[ "Co", "In", "Tc", "Y" ]

4

ABCD

CoInTcY

Co1 In1 Tc1 Y1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.299153, 3.299153 ], [ 3.299153, 0, 3.299153 ], [ 3.299153, 3.299153, 0 ] ]

oqmd-2493927

[ [ 4.9487299999999985, 4.9487299999999985, 4.9487299999999985 ], [ 0, 0, 0 ], [ 1.6495799999999978, 1.6495799999999978, 1.6495799999999978 ], [ 3.299150000000002, 3.299150000000002, 3.299150000000002 ] ]

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

[ "Co", "In", "Tc", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.12775, 0, 0 ], [ 0, 14.12775, 0 ], [ 0, 0, 14.12775 ] ]

-26.0252

[ 0.755, -0.029, 0.746, -0.028 ]

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

1.48455

null

pbe

true

4c910237a75cbdf3c46b1dd3aab24145_216_Y1In1Co1Tc1

[ "Bi", "Rh", "Tb" ]

9

ABC

BiRhTb

Bi1 Rh1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 7.627415381, 0, 0 ], [ -3.81370769, 6.605535485, 0 ], [ 0, 0, 4.013952243 ] ]

oqmd-7942480

[ [ 2.01667, 0, 0 ], [ -1.0083306980268534, 1.7464799999999998, 0 ], [ 2.8053700000000004, 4.85905, 0 ], [ 3.81371, 2.20185, 0 ], [ 1.4185952530693078e-16, 4.40369, 0 ], [ 0, 0, 2.00698 ], [ 4.55819, 0, 2.00698 ], [ 1.53461, 2.65803, 2.00698 ], [ -2.279090187383196, 3.9475, 2.00698 ] ]

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

[ "Bi", "Bi", "Bi", "Rh", "Rh", "Rh", "Tb", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 17.60875585, 0, 0 ], [ 0, 17.60875585, 0 ], [ 0, 0, 9.3587126 ] ]

-54.6685

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

[ [ 0.024347, 0, 0 ], [ -0.012173, 0.021085, 0 ], [ -0.012173, -0.021085, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.065523, 0, 0 ], [ -0.032762, -0.056745, 0 ], [ -0.032762, 0.056745, 0 ] ]

-0.000637

null

pbe

false

7f2c77a7938935b4945325a2ff2fd9ec_189_Tb3Bi3Rh3

[ "Ge", "Pb", "Zn" ]

4

A2BC

GePb2Zn

Ge1 Pb2 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.707319417, 3.707319417 ], [ 3.707319417, 0, 3.707319417 ], [ 3.707319417, 3.707319417, 0 ] ]

oqmd-4964583

[ [ 1.853660000000001, 1.853660000000001, 1.853660000000001 ], [ 3.707320000000002, 3.707320000000002, 3.707320000000002 ], [ 5.5609800000000025, 5.5609800000000025, 5.5609800000000025 ], [ 0, 0, 0 ] ]

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

[ "Ge", "Pb", "Pb", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.77701446, 0, 0 ], [ 0, 4.77701446, 0 ], [ 0, 0, 4.77701446 ] ]

-12.2302

[ 0, 0, 0, 0 ]

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

null

pbe

true

0a40a0309c0fc1d5e241491be79ff036_216_Zn1Ge1Pb2

[ "H", "K", "Pd" ]

18

A4B3C2

H4K3Pd2

H4 K3 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.036580967, -4.715296837, 0 ], [ 3.036580967, 4.715296837, 0 ], [ 0, 0, 11.144582129 ] ]

oqmd-8966482

[ [ 1.1326299999999998, -0.33423000000000014, 1.36735 ], [ 4.94053, -0.33423, 1.36735 ], [ 1.1326299999999998, -0.33423000000000014, 4.204939999999999 ], [ 4.94053, -0.33423, 4.204939999999999 ], [ 1.13263, 0.3342300000000001, 6.939639999999999 ], [ 4.940529999999999, 0.33422999999999947, 6.939639999999999 ], [ 1.13263, 0.3342300000000001, 9.777229999999998 ], [ 4.940529999999999, 0.33422999999999947, 9.777229999999998 ], [ 3.03658, 1.55967, 0.92414 ], [ 3.03658, -1.89525, 2.78615 ], [ 3.03658, 1.55967, 4.648149999999999 ], [ 3.0365799999999994, -1.55967, 6.496429999999999 ], [ 3.03658, 1.89525, 8.35844 ], [ 3.0365799999999994, -1.55967, 10.22044 ], [ 0, 0, 0 ], [ 3.0365800000000003, 4.40964, 2.78615 ], [ 0, 0, 5.572289999999999 ], [ 3.0365799999999994, -4.40964, 8.35844 ] ]

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

[ "H", "H", "H", "H", "H", "H", "H", "H", "K", "K", "K", "K", "K", "K", "Pd", "Pd", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.4444444444444444, 0.3333333333333333, 0.2222222222222222 ]

[ [ 11.32814242, 0, 0 ], [ 0, 17.62380616, 0 ], [ 0, 0, 11.13454142 ] ]

-58.5462

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

[ [ -0.011717, 0.009898, 0.005477 ], [ 0.011717, 0.009898, 0.005477 ], [ -0.011717, 0.009898, -0.005477 ], [ 0.011717, 0.009898, -0.005477 ], [ -0.011717, -0.009898, 0.005477 ], [ 0.011717, -0.009898, 0.005477 ], [ -0.011717, -0.009898, -0.005477 ], [ 0.011717, -0.009898, -0.005477 ], [ 0, 0.007805, 0.003604 ], [ 0, 0.015932, 0 ], [ 0, 0.007805, -0.003604 ], [ 0, -0.007805, 0.003604 ], [ 0, -0.015932, 0 ], [ 0, -0.007805, -0.003604 ], [ 0, 0, 0 ], [ 0, -0.020745, 0 ], [ 0, 0, 0 ], [ 0, 0.020745, 0 ] ]

null

pbe

true

ef3bbb03d7f7ba5e835b7d11c7f003e9_63_K6H8Pd4

[ "As", "Hf", "Ni", "Os" ]

4

ABCD

AsHfNiOs

As1 Hf1 Ni1 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.161571, 3.161571 ], [ 3.161571, 0, 3.161571 ], [ 3.161571, 3.161571, 0 ] ]

oqmd-3311817

[ [ 0, 0, 0 ], [ 1.5807900000000024, 1.5807900000000024, 1.5807900000000024 ], [ 4.7423600000000015, 4.7423600000000015, 4.7423600000000015 ], [ 3.1615699999999993, 3.1615699999999993, 3.1615699999999993 ] ]

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

[ "As", "Hf", "Ni", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.415, 0, 0 ], [ 0, 7.415, 0 ], [ 0, 0, 7.415 ] ]

-30.8721

[ 0, 0, 0, 0 ]

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

0.044466

null

pbe

true

e32de3e8704c31a97ac0281f1582aad0_216_Hf1Ni1As1Os1

[ "Co", "Cu", "La", "Ta" ]

4

ABCD

CoCuLaTa

Co1 Cu1 La1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.223865, 3.223865 ], [ 3.223865, 0, 3.223865 ], [ 3.223865, 3.223865, 0 ] ]

oqmd-2888163

[ [ 3.223870000000002, 3.223870000000002, 3.223870000000002 ], [ 4.835799999999998, 4.835799999999998, 4.835799999999998 ], [ 1.611930000000002, 1.611930000000002, 1.611930000000002 ], [ 0, 0, 0 ] ]

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

[ "Co", "Cu", "La", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -3.58136, 0, 0 ], [ 0, -3.58136, 0 ], [ 0, 0, -3.58136 ] ]

-25.5013

[ 0, 0, 0, 0 ]

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

-0.004518

null

pbe

true

e43366e47abc2624871645a9422fc341_216_La1Ta1Co1Cu1

[ "Cu", "K", "Mn", "Se" ]

24

A3BCD

CuKMnSe3

Cu1 K1 Mn1 Se3

4

[ 1, 1, 1 ]

3

[ [ 10.030338291, 0, 0 ], [ 0, 3.72591714, 0 ], [ 0, 0, 14.492754916 ] ]

oqmd-5577188

[ [ 2.4726100000000044, 0.9314800000000004, 3.0017999999999927 ], [ 7.48778, 0.9314800000000004, 4.244569999999995 ], [ 2.542550000000003, 2.7944400000000016, 10.24818 ], [ 7.557719999999999, 2.7944400000000016, 11.490950000000003 ], [ 2.479149999999999, 2.7944400000000016, 0.02326999999999994 ], [ 7.4943200000000045, 2.7944400000000016, 7.223099999999993 ], [ 2.5360099999999988, 0.9314800000000004, 7.269650000000003 ], [ 7.551179999999995, 0.9314800000000004, 14.469480000000004 ], [ 4.9596000000000044, 2.7944400000000016, 3.614359999999993 ], [ 9.97477, 2.7944400000000016, 3.6320099999999944 ], [ 0.05555999999999995, 0.9314800000000004, 10.860740000000002 ], [ 5.070729999999999, 0.9314800000000004, 10.878390000000003 ], [ 4.6064199999999955, 0.9314800000000004, 1.918700000000004 ], [ 0.32622000000000007, 0.9314800000000004, 1.940400000000006 ], [ 7.472379999999998, 2.7944400000000016, 2.7285000000000053 ], [ 2.457210000000002, 2.7944400000000016, 4.517869999999996 ], [ 5.34139, 0.9314800000000004, 5.305969999999996 ], [ 9.62159, 0.9314800000000004, 5.327669999999998 ], [ 0.40873999999999966, 2.7944400000000016, 9.16508 ], [ 4.688940000000003, 2.7944400000000016, 9.18678 ], [ 7.57312, 0.9314800000000004, 9.97488 ], [ 2.557960000000003, 0.9314800000000004, 11.764250000000006 ], [ 9.704109999999998, 2.7944400000000016, 12.552350000000006 ], [ 5.423909999999998, 2.7944400000000016, 12.574049999999993 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Cu", "Cu", "Cu", "Cu", "K", "K", "K", "K", "Mn", "Mn", "Mn", "Mn", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 8.00683446, 0, 0 ], [ 0, 7.5789503, 0 ], [ 0, 0, 11.39223914 ] ]

-111.14

[ -0.037, -0.037, -0.037, -0.036, 0.003, 0.003, 0.003, 0.003, 3.359, 3.36, 3.36, 3.359, -0.086, -0.087, -0.097, -0.097, -0.087, -0.086, -0.086, -0.087, -0.097, -0.097, -0.087, -0.086 ]

[ [ 0.001767, 0, 0.012544 ], [ 0.001767, 0, -0.012544 ], [ -0.001767, 0, 0.012544 ], [ -0.001767, 0, -0.012544 ], [ 0.011405, 0, -0.004011 ], [ 0.011405, 0, 0.004011 ], [ -0.011405, 0, -0.004011 ], [ -0.011405, 0, 0.004011 ], [ 0.013827, 0, 0.005427 ], [ 0.013827, 0, -0.005427 ], [ -0.013827, 0, 0.005427 ], [ -0.013827, 0, -0.005427 ], [ 0.000075, 0, 0.016075 ], [ 0.017123, 0, 0.001174 ], [ 0.011177, 0, 0.007301 ], [ 0.011177, 0, -0.007301 ], [ 0.017123, 0, -0.001174 ], [ 0.000075, 0, -0.016075 ], [ -0.000075, 0, 0.016075 ], [ -0.017123, 0, 0.001174 ], [ -0.011177, 0, 0.007301 ], [ -0.011177, 0, -0.007301 ], [ -0.017123, 0, -0.001174 ], [ -0.000075, 0, -0.016075 ] ]

12.6156

null

pbe

false

b587f87be2547d051b55428c338320ee_62_K4Mn4Cu4Se12

[ "Cu", "Fe", "Mg", "Te" ]

12

A3BCD

CuFeMgTe3

Cu1 Fe1 Mg1 Te3

4

[ 1, 1, 1 ]

3

[ [ 1.917344355, -6.771121584, 0 ], [ 1.917344355, 6.771121584, 0 ], [ 0, 0, 10.288819353 ] ]

oqmd-5271147

[ [ 1.9173399999999992, -0.5558800000000022, 2.5721999999999983 ], [ 1.9173399999999992, 0.5558800000000018, 7.716609999999997 ], [ 0, 0, 0 ], [ 0, 0, 5.144409999999998 ], [ 1.9173399999999992, 3.71928, 2.5721999999999983 ], [ 1.9173399999999992, -3.71928, 7.716609999999997 ], [ 1.9173399999999992, -1.9079399999999995, 0.42615 ], [ 1.9173400000000005, -5.566000000000001, 2.5721999999999983 ], [ 1.9173399999999992, -1.9079399999999995, 4.718260000000001 ], [ 1.9173399999999992, 1.9079399999999993, 5.570560000000005 ], [ 1.9173400000000005, 5.566, 7.716609999999997 ], [ 1.9173399999999992, 1.9079399999999993, 9.862659999999996 ] ]

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

[ "Cu", "Cu", "Fe", "Fe", "Mg", "Mg", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 4.59044229, 0, 0 ], [ 0, 5.56994527, 0 ], [ 0, 0, 6.23746099 ] ]

-47.074

[ 0.03, 0.03, 2.648, 2.669, 0.002, 0.002, 0.005, -0.004, 0.003, 0.003, -0.004, 0.005 ]

[ [ 0, 0.11856, 0 ], [ 0, -0.11856, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.008266, 0 ], [ 0, -0.008266, 0 ], [ 0, -0.044696, -0.013569 ], [ 0, 0.038815, 0 ], [ 0, -0.044696, 0.013569 ], [ 0, 0.044696, -0.013569 ], [ 0, -0.038815, 0 ], [ 0, 0.044696, 0.013569 ] ]

5.51684

null

pbe

true

8fc8078b7af5841a409b1647dcfec308_63_Mg2Fe2Cu2Te6

[ "Er", "Hg", "Na", "Te" ]

12

A3BCD

ErHgNaTe3

Er1 Hg1 Na1 Te3

4

[ 1, 1, 1 ]

3

[ [ 10.153177956, -2.148818646, 0 ], [ 10.153177956, 2.148818646, 0 ], [ -1.977899383, 0, 8.966721281 ] ]

oqmd-7695702

[ [ 3.435449999999999, -2.1852067912844457e-17, 0.79493 ], [ 14.893010000000002, 7.215868873061908e-18, 8.17179 ], [ 10.57841, -2.4771807123994057e-17, 2.01328 ], [ 7.750040000000001, 3.244308703310518e-17, 6.95344 ], [ 16.93338, 3.018162564678763e-17, 3.77252 ], [ 1.3950800000000003, 6.562779362619132e-18, 5.1942 ], [ 0, 0, 0 ], [ 6.394409999999999, -2.5421236395632426e-17, 1.30821 ], [ 13.25255, 7.046375845650614e-17, 2.96295 ], [ 9.164230000000002, 2.8698570459874657e-17, 4.48336 ], [ 5.07591, -3.7849900629167904e-17, 6.00377 ], [ 11.93405, -5.298720823954498e-17, 7.658509999999999 ] ]

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

[ "Er", "Er", "Hg", "Hg", "Na", "Na", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 4.55732109, 0, -0.30549814 ], [ 0, 5.29822183, 0 ], [ -0.30549814, 0, 3.41784655 ] ]

-40.7491

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

[ [ -0.039725, 0, -0.015707 ], [ 0.039725, 0, 0.015707 ], [ -0.00357, 0, -0.003551 ], [ 0.00357, 0, 0.003551 ], [ 0.023253, 0, 0.006121 ], [ -0.023253, 0, -0.006121 ], [ 0, 0, 0 ], [ 0.012259, 0, 0.017484 ], [ -0.010407, 0, -0.003541 ], [ 0, 0, 0 ], [ 0.010407, 0, 0.003541 ], [ -0.012259, 0, -0.017484 ] ]

-0.011091

null

pbe

true

b30d72636fe940869378f17943762230_12_Na2Er2Hg2Te6

[ "Fe", "Hg", "O", "Te" ]

32

ABCD

FeHgOTe

Fe1 Hg1 O1 Te1

4

[ 1, 1, 1 ]

3

[ [ 7.434662689, 0, 0 ], [ 0, 12.128331771, 0 ], [ 0, 0, 7.534997371 ] ]

oqmd-5790930

[ [ 1.8450999999999995, 5.163550000000001, 0.12546 ], [ 1.8722299999999996, 11.22771, 0.12546 ], [ 5.562429999999999, 5.163550000000001, 3.64203 ], [ 5.589559999999999, 11.22771, 3.64203 ], [ 1.8450999999999995, 0.90062, 3.892959999999999 ], [ 1.8722299999999996, 6.96479, 3.892959999999999 ], [ 5.562429999999999, 0.90062, 7.40953 ], [ 5.589559999999999, 6.96479, 7.40953 ], [ 7.091389999999998, 3.17498, 1.4556099999999998 ], [ 4.0606, 9.239140000000004, 1.4556099999999998 ], [ 3.3740599999999996, 3.17498, 2.31188 ], [ 0.34327, 9.239140000000004, 2.31188 ], [ 7.091389999999998, 2.8891900000000006, 5.223109999999999 ], [ 4.0606, 8.95336, 5.223109999999999 ], [ 3.3740599999999996, 2.8891900000000006, 6.07938 ], [ 0.34327, 8.95336, 6.07938 ], [ 1.86591, 3.3010000000000006, 0.5034699999999999 ], [ 1.85142, 9.36516, 0.5034699999999999 ], [ 5.583239999999999, 3.3010000000000006, 3.2640199999999995 ], [ 5.56875, 9.36516, 3.2640199999999995 ], [ 1.86591, 2.763170000000001, 4.27097 ], [ 1.85142, 8.827340000000001, 4.27097 ], [ 5.583239999999999, 2.763170000000001, 7.0315199999999995 ], [ 5.56875, 8.827340000000001, 7.0315199999999995 ], [ 3.7471999999999994, 0.20658, 1.87575 ], [ 7.404789999999999, 6.270740000000001, 1.87575 ], [ 0.029869999999999997, 0.20658, 1.89174 ], [ 3.68746, 6.270740000000001, 1.89174 ], [ 3.7471999999999994, 5.857590000000001, 5.64325 ], [ 7.404789999999999, 11.92176, 5.64325 ], [ 0.029869999999999997, 5.857590000000001, 5.65924 ], [ 3.68746, 11.92176, 5.65924 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.33620276, 0, 0 ], [ 0, 17.92191446, 0 ], [ 0, 0, 16.62321559 ] ]

-122.297

[ 3.544, 3.544, 3.545, 3.545, 3.544, 3.545, 3.544, 3.544, 0.02, 0.021, 0.021, 0.019, 0.02, 0.021, 0.022, 0.02, 0.12, 0.119, 0.119, 0.119, 0.12, 0.118, 0.12, 0.119, -0.056, -0.057, -0.057, -0.055, -0.055, -0.057, -0.057, -0.056 ]

[ [ 0.001776, 0.004922, 0.000892 ], [ -0.001776, 0.004922, 0.000892 ], [ 0.001776, 0.004922, -0.000892 ], [ -0.001776, 0.004922, -0.000892 ], [ 0.001776, -0.004922, 0.000892 ], [ -0.001776, -0.004922, 0.000892 ], [ 0.001776, -0.004922, -0.000892 ], [ -0.001776, -0.004922, -0.000892 ], [ 0.034994, -0.002205, -0.013211 ], [ -0.034994, -0.002205, -0.013211 ], [ 0.034994, -0.002205, 0.013211 ], [ -0.034994, -0.002205, 0.013211 ], [ 0.034994, 0.002205, -0.013211 ], [ -0.034994, 0.002205, -0.013211 ], [ 0.034994, 0.002205, 0.013211 ], [ -0.034994, 0.002205, 0.013211 ], [ 0.018856, -0.003401, 0.011568 ], [ -0.018856, -0.003401, 0.011568 ], [ 0.018856, -0.003401, -0.011568 ], [ -0.018856, -0.003401, -0.011568 ], [ 0.018856, 0.003401, 0.011568 ], [ -0.018856, 0.003401, 0.011568 ], [ 0.018856, 0.003401, -0.011568 ], [ -0.018856, 0.003401, -0.011568 ], [ -0.001441, -0.002453, -0.01293 ], [ 0.001441, -0.002453, -0.01293 ], [ -0.001441, -0.002453, 0.01293 ], [ 0.001441, -0.002453, 0.01293 ], [ -0.001441, 0.002453, -0.01293 ], [ 0.001441, 0.002453, -0.01293 ], [ -0.001441, 0.002453, 0.01293 ], [ 0.001441, 0.002453, 0.01293 ] ]

29.9341

null

pbe

false

409067fb5a6dcfc00334a01a38575fbd_61_Fe8Hg8Te8O8

[ "Cr", "Mn", "V" ]

4

A2BC

CrMn2V

Cr1 Mn2 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.828701, 2.828701 ], [ 2.828701, 0, 2.828701 ], [ 2.828701, 2.828701, 0 ] ]

oqmd-4944023

[ [ 0, 0, 0 ], [ 2.8286999999999987, 2.8286999999999987, 2.8286999999999987 ], [ 4.243049999999998, 4.243049999999998, 4.243049999999998 ], [ 1.414349999999999, 1.414349999999999, 1.414349999999999 ] ]

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

[ "Cr", "Mn", "Mn", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 24.11248083, 0, 0 ], [ 0, 24.11248083, 0 ], [ 0, 0, 24.11248083 ] ]

-36.6351

[ -0.03, 0.406, 0.422, -0.11 ]

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

0.713114

null

pbe

false

9dae88276fec9aaf7b6328ca1abb5a1d_216_Mn2V1Cr1

[ "Eu", "Nd", "Ti" ]

3

ABC

EuNdTi

Eu1 Nd1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.674859, 3.674859 ], [ 3.674859, 0, 3.674859 ], [ 3.674859, 3.674859, 0 ] ]

oqmd-4282858

[ [ 1.83743, 1.83743, 1.83743 ], [ 0, 0, 0 ], [ 5.51229, 5.51229, 5.51229 ] ]

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

[ "Eu", "Nd", "Ti" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.5811, 0, 0 ], [ 0, -0.5811, 0 ], [ 0, 0, -0.5811 ] ]

-11.3467

[ 0.221, 0.496, 1.735 ]

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

3.00435

null

pbe

false

23f4a49b48356306d105cb284a7a33b6_216_Nd1Eu1Ti1

[ "Fe", "Ru", "Sr" ]

4

A2BC

Fe2RuSr

Fe2 Ru1 Sr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.224137891, 3.224137891 ], [ 3.224137891, 0, 3.224137891 ], [ 3.224137891, 3.224137891, 0 ] ]

oqmd-7237022

[ [ 0, 0, 0 ], [ 1.61207, 1.61207, 1.6120700000000003 ], [ 4.836210000000001, 4.836210000000001, 4.836210000000001 ], [ 3.22414, 3.22414, 3.2241400000000007 ] ]

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

[ "Fe", "Fe", "Ru", "Sr" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 14.60773477, 0, 0 ], [ 0, 14.60773477, 0 ], [ 0, 0, 14.60773477 ] ]

-24.202

[ 2.843, 2.576, 0.796, -0.069 ]

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

6.00662

null

pbe

false

a79a558f9a910f5eda04182ce3af0095_216_Sr1Fe2Ru1

[ "As", "Cs", "Cu", "P" ]

8

A4B2CD

AsCs4Cu2P

As1 Cs4 Cu2 P1

4

[ 1, 1, 1 ]

3

[ [ 6.50206014, 0, 0 ], [ 0, 5.608187063, 3.81103929 ], [ 0, -5.608187063, 3.81103929 ] ]

oqmd-6735111

[ [ 0, 5.799473767051309e-17, 2.2029300000000003 ], [ 0, 3.74856, 2.5893300000000004 ], [ 3.25103, 3.7209, 4.98184 ], [ 0, -3.74856, 2.58933 ], [ 3.25103, -3.7209, 4.98184 ], [ 1.70999, 5.931873086684935e-17, 3.84248 ], [ 4.79207, 5.931873086684935e-17, 3.84248 ], [ 3.25103, 4.233266511320915e-16, 5.45809 ] ]

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

[ "As", "Cs", "Cs", "Cs", "Cs", "Cu", "Cu", "P" ]

2024-11-01 00:00:00

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 3.53478966, 0, 0 ], [ 0, 3.15594795, 0 ], [ 0, 0, 3.7404265 ] ]

-23.2442

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

[ [ 0, 0, 0.001067 ], [ 0, 0.010937, -0.010626 ], [ 0, 0.003937, -0.025909 ], [ 0, -0.010937, -0.010626 ], [ 0, -0.003937, -0.025909 ], [ 0.014779, 0, 0.003648 ], [ -0.014779, 0, 0.003648 ], [ 0, 0, 0.064707 ] ]

null

pbe

true

b52346da25c2ff94d47e5e53be744371_38_Cs4Cu2As1P1

[ "Ag", "Cd", "Pb", "S", "Se" ]

8

A3B2CDE

Ag2CdPbS3Se

Ag2 Cd1 Pb1 S3 Se1

5

[ 1, 1, 1 ]

3

[ [ 4.222248492, -4.171840787, 0 ], [ 4.222248492, 4.171840787, 0 ], [ -4.190069966, 0, 6.080675663 ] ]

oqmd-9106855

[ [ 2.12425, -1.9777199999999997, 2.982 ], [ 2.12425, 1.9777199999999997, 2.982 ], [ 8.4038, -3.4659715802150384e-16, 0.0475 ], [ 4.252010000000001, -7.400648242048225e-17, 0.02121 ], [ 4.236340000000001, -2.0769400000000005, 1.5672799999999998 ], [ 4.236340000000001, 2.0769400000000005, 1.5672799999999998 ], [ 2.14937, -1.1654751093181642e-16, 4.58173 ], [ -2.09637, 2.024105420731194e-17, 4.49305 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Ag", "Ag", "Cd", "Pb", "S", "S", "S", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.375, 0.125 ]

[ [ 4.94294101, 0, -0.22909187 ], [ 0, 5.12780869, 0 ], [ -0.22909187, 0, 3.6378568 ] ]

-28.0391

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

[ [ -0.004661, 0.019705, -0.011968 ], [ -0.004661, -0.019705, -0.011968 ], [ 0.003939, 0, 0.019204 ], [ 0.004063, 0, -0.008433 ], [ -0.00205, 0.011859, -0.000655 ], [ -0.00205, -0.011859, -0.000655 ], [ 0.001096, 0, 0.017149 ], [ 0.004325, 0, -0.002675 ] ]

null

pbe

true

da763d32ccb04a0845724b608c92f45c_8_Cd1Ag2Pb1Se1S3

[ "Cs", "Cu", "Er", "O", "S" ]

22

A4B3C2DE

CsCu3Er2O4S

Cs1 Cu3 Er2 O4 S1

5

[ 1, 1, 1 ]

3

[ [ 1.766064664, -6.173663361, 0 ], [ 1.766064664, 6.173663361, 0 ], [ 0, 0, 15.732657066 ] ]

oqmd-5310149

[ [ 1.7660600000000009, 5.523210000000002, 3.933159999999998 ], [ 1.7660600000000006, -5.523210000000002, 11.799490000000008 ], [ 1.76606, -0.8666399999999957, 0.9311000000000004 ], [ 1.7660600000000002, 1.834530000000004, 3.933159999999998 ], [ 1.76606, -0.8666399999999957, 6.935219999999994 ], [ 1.7660600000000002, 0.8666399999999959, 8.797429999999997 ], [ 1.7660600000000002, -1.834530000000004, 11.799490000000008 ], [ 1.7660600000000002, 0.8666399999999959, 14.801550000000004 ], [ 1.7660600000000002, -3.8952400000000016, 1.2840000000000007 ], [ 1.7660600000000002, -3.8952400000000016, 6.582320000000005 ], [ 1.76606, 3.8952400000000016, 9.150330000000002 ], [ 1.76606, 3.8952400000000016, 14.44865 ], [ 1.76606, 3.874360000000004, 0.9189600000000008 ], [ 1.76606, 0.9488399999999948, 1.648050000000003 ], [ 1.76606, 0.9488399999999948, 6.218269999999995 ], [ 1.76606, 3.874360000000004, 6.9473599999999935 ], [ 1.76606, -3.874360000000004, 8.785289999999996 ], [ 1.76606, -0.9488399999999946, 9.514379999999996 ], [ 1.76606, -0.9488399999999946, 14.084600000000004 ], [ 1.76606, -3.874360000000004, 14.813690000000005 ], [ 1.76606, -3.1720100000000024, 3.933159999999998 ], [ 1.7660600000000002, 3.172010000000002, 11.799490000000008 ] ]

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

[ "Cs", "Cs", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Er", "Er", "Er", "Er", "O", "O", "O", "O", "O", "O", "O", "O", "S", "S" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.2727272727272727, 0.18181818181818185, 0.3636363636363637, 0.09090909090909093 ]

[ [ 23.37523881, 0, 0 ], [ 0, 22.96006251, 0 ], [ 0, 0, 24.56960611 ] ]

-119.393

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

[ [ 0, 0.032841, 0 ], [ 0, -0.032841, 0 ], [ 0, -0.014655, -0.003277 ], [ 0, -0.00719, 0 ], [ 0, -0.014655, 0.003277 ], [ 0, 0.014655, -0.003277 ], [ 0, 0.00719, 0 ], [ 0, 0.014655, 0.003277 ], [ 0, 0.033156, -0.021867 ], [ 0, 0.033156, 0.021867 ], [ 0, -0.033156, -0.021867 ], [ 0, -0.033156, 0.021867 ], [ 0, 0.03609, 0.001736 ], [ 0, -0.016, 0.023201 ], [ 0, -0.016, -0.023201 ], [ 0, 0.03609, -0.001736 ], [ 0, -0.03609, 0.001736 ], [ 0, 0.016, 0.023201 ], [ 0, 0.016, -0.023201 ], [ 0, -0.03609, -0.001736 ], [ 0, 0.02895, 0 ], [ 0, -0.02895, 0 ] ]

0.001461

null

pbe

false

3b9be45acd228b6f0975f5f124f02202_63_Cs2Er4Cu6S2O8

[ "B", "Ho", "Ni" ]

11

A5B4C2

B4Ho2Ni5

B4 Ho2 Ni5

3

[ 1, 1, 1 ]

3

[ [ 0, 4.589361563, 5.623070225 ], [ 2.488541102, 0, 5.623070225 ], [ 2.488541102, 4.589361563, 0 ] ]

oqmd-9988040

[ [ 2.48854, 3.17769, 7.092109999999999 ], [ 2.48854, 3.17769, 4.15403 ], [ 2.4885399999999995, 6.00103, 7.09211 ], [ 2.4885399999999995, 6.00103, 4.15403 ], [ 2.4885399999999995, 4.58936, 9.61046 ], [ 2.48854, 4.58936, 1.63568 ], [ 1.2442704375928615, 2.2946808070077114, 5.62307 ], [ 1.24427, 2.29468, 2.81154 ], [ 1.2442700636192356, 2.2946798826735573, 0 ], [ 2.48854, 4.589360000000001, 5.62307 ], [ 3.73281, 6.884039999999999, 8.43461 ] ]

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

[ "B", "B", "B", "B", "Ho", "Ho", "Ni", "Ni", "Ni", "Ni", "Ni" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.18181818181818185, 0.4545454545454546 ]

[ [ -7.54242128, 0, 0 ], [ 0, -5.76898945, 0 ], [ 0, 0, -2.75109361 ] ]

-68.4499

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

[ [ 0, -0.01288, 0.012406 ], [ 0, -0.01288, -0.012406 ], [ 0, 0.01288, 0.012406 ], [ 0, 0.01288, -0.012406 ], [ 0, 0, -0.014393 ], [ 0, 0, 0.014393 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.003391

null

pbe

true

805d616e37a0731408177186f3e4a372_69_Ho2Ni5B4

[ "B", "Pt", "Sr" ]

12

A7B3C2

B2Pt7Sr3

B2 Pt7 Sr3

3

[ 1, 1, 1 ]

3

[ [ 2.816825281, 1.626294834, 7.764657152 ], [ -2.816825281, 1.626294834, 7.764657152 ], [ 0, -3.252589668, 7.764657152 ] ]

oqmd-7790104

[ [ 2.458867536978024e-17, -5.4611174470739555e-17, 3.943649999999999 ], [ -1.4587357613636783e-16, 1.5867897238359742e-16, 19.35032 ], [ 0, 0, 0 ], [ 1.4238599999999997, 0.82206, 5.38203 ], [ -1.4238599999999997, 0.82206, 5.38203 ], [ -1.2196491124411807e-16, 1.6441300000000003, 17.91194 ], [ 1.359739297451023e-17, -1.64413, 5.382029999999999 ], [ 1.4238599999999997, -0.8220600000000001, 17.91194 ], [ -1.42386, -0.8220600000000001, 17.91194 ], [ 9.443479504953708e-17, 6.131577968962694e-17, 8.29217 ], [ -7.916053915351773e-17, 2.1629269907935747e-18, 11.64699 ], [ 1.649314863705881e-17, 8.424162619468756e-17, 15.0018 ] ]

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

[ "B", "B", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5833333333333334, 0.25 ]

[ [ 6.84950002, 0, 0 ], [ 0, 6.84950002, 0 ], [ 0, 0, 4.43512176 ] ]

-70.1798

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

[ [ 0, 0, -0.006512 ], [ 0, 0, 0.006512 ], [ 0, 0, 0 ], [ 0.00302, 0.001744, 0.019742 ], [ -0.00302, 0.001744, 0.019742 ], [ 0, 0.003488, -0.019742 ], [ 0, -0.003488, 0.019742 ], [ 0.00302, -0.001744, -0.019742 ], [ -0.00302, -0.001744, -0.019742 ], [ 0, 0, -0.012685 ], [ 0, 0, 0 ], [ 0, 0, 0.012685 ] ]

0.006287

null

pbe

true

c16dd385249327ba7d3c780718d606dd_166_Sr3B2Pt7

[ "B", "Te", "Ti" ]

4

A2BC

B2TeTi

B2 Te1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.113671135, 3.113671135 ], [ 3.113671135, 0, 3.113671135 ], [ 3.113671135, 3.113671135, 0 ] ]

oqmd-7168282

[ [ 1.5568399999999998, 1.5568399999999998, 1.5568399999999998 ], [ 3.11367, 3.11367, 3.11367 ], [ 4.67051, 4.67051, 4.67051 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "Te", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 2.58836887, 0, 0 ], [ 0, 2.58836887, 0 ], [ 0, 0, 2.58836887 ] ]

-18.4386

[ 0, 0, 0, -0.001 ]

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

0.001425

null

pbe

false

1ff999ed9b59817e24dcf1ead2a3a2f4_216_Ti1B2Te1

[ "Cu", "Y", "Yb" ]

6

A4BC

Cu4YYb

Cu4 Y1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.678366523, 3.678366523 ], [ 3.678366523, 0, 3.678366523 ], [ 3.678366523, 3.678366523, 0 ] ]

oqmd-8100398

[ [ 2.75267, 2.75267, 2.75267 ], [ 2.75267, 4.60406, 4.60406 ], [ 4.60406, 2.75267, 4.60406 ], [ 4.60406, 4.60406, 2.75267 ], [ 5.517550000000001, 5.517550000000001, 5.517550000000001 ], [ 0, 0, 0 ] ]

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

[ "Cu", "Cu", "Cu", "Cu", "Y", "Yb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 28.36668096, 0, 0 ], [ 0, 28.36668096, 0 ], [ 0, 0, 28.36668096 ] ]

-23.9491

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

[ [ 0.02462, 0.02462, 0.02462 ], [ 0.02462, -0.02462, -0.02462 ], [ -0.02462, 0.02462, -0.02462 ], [ -0.02462, -0.02462, 0.02462 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000024

null

pbe

false

1a03de7a7d82649576a08b1b91bc56d0_216_Yb1Y1Cu4

[ "Ru", "U", "Zn" ]

3

ABC

RuUZn

Ru1 U1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.110411278, 3.110411278 ], [ 3.110411278, 0, 3.110411278 ], [ 3.110411278, 3.110411278, 0 ] ]

oqmd-5384141

[ [ 3.1104099999999995, 3.1104099999999995, 3.1104099999999995 ], [ 0, 0, 0 ], [ 1.5552100000000015, 1.5552100000000015, 1.5552100000000015 ] ]

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

[ "Ru", "U", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -96.07108211, 0, 0 ], [ 0, -96.07108211, 0 ], [ 0, 0, -96.07108211 ] ]

-20.1533

[ -0.275, 2.095, 0.078 ]

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

2.18962

null

pbe

false

01833e2311e373c137daebda8976b5a6_216_U1Zn1Ru1

[ "Cd", "Cu", "Sc", "Sn" ]

4

ABCD

CdCuScSn

Cd1 Cu1 Sc1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.396272, 3.396272 ], [ 3.396272, 0, 3.396272 ], [ 3.396272, 3.396272, 0 ] ]

oqmd-2590398

[ [ 3.396270000000003, 3.396270000000003, 3.396270000000003 ], [ 5.094409999999997, 5.094409999999997, 5.094409999999997 ], [ 1.6981300000000017, 1.6981300000000017, 1.6981300000000017 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Cd", "Cu", "Sc", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.92932, 0, 0 ], [ 0, 11.92932, 0 ], [ 0, 0, 11.92932 ] ]

-15.5258

[ 0, 0, 0, 0 ]

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

0.000498

null

pbe

true

a7716dec0e6cf15f0fe84ce4144d173e_216_Sc1Cd1Cu1Sn1

[ "Cd", "Er", "K", "Se" ]

12

A3BCD

CdErKSe3

Cd1 Er1 K1 Se3

4

[ 1, 1, 1 ]

3

[ [ 8.933033913, -2.085731706, 0 ], [ 8.933033913, 2.085731706, 0 ], [ -2.163906217, 0, 8.9808113 ] ]

oqmd-5437296

[ [ 8.1391, 2.957951965532608e-17, 2.513610000000002 ], [ 7.563059999999997, -1.613859349008666e-17, 6.467199999999999 ], [ 13.871769999999994, -8.442463548323741e-17, 3.721329999999999 ], [ 1.8303900000000004, -1.0777207965498967e-17, 5.259480000000002 ], [ 2.4032700000000005, 5.2594694186132434e-18, 0.60297 ], [ 13.298889999999997, 5.8019238980863145e-18, 8.377839999999997 ], [ 8.933029999999999, 1.0629212968748931e-16, 0 ], [ 5.466389999999993, 4.3077355993891904e-17, 1.896959999999998 ], [ 11.087769999999995, -4.6412738219974606e-17, 3.321999999999998 ], [ -1.0819541566226831, 0, 4.490409999999996 ], [ 4.614389999999999, -4.64095723802219e-17, 5.6588100000000034 ], [ 10.235770000000002, -2.9636429828652485e-17, 7.0838500000000035 ] ]

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

[ "Cd", "Cd", "Er", "Er", "K", "K", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.88634835, 0, -0.44810628 ], [ 0, 6.54975594, 0 ], [ -0.44810628, 0, 7.91014509 ] ]

-49.3561

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

[ [ 0.014205, 0, 0.005039 ], [ -0.014205, 0, -0.005039 ], [ 0.014875, 0, 0.009245 ], [ -0.014875, 0, -0.009245 ], [ -0.004146, 0, -0.000049 ], [ 0.004146, 0, 0.000049 ], [ 0, 0, 0 ], [ 0.008856, 0, 0.017544 ], [ 0.009758, 0, -0.020746 ], [ 0, 0, 0 ], [ -0.009758, 0, 0.020746 ], [ -0.008856, 0, -0.017544 ] ]

0.003967

null

pbe

true

222eea8148dcff8a80831244ef06c880_12_K2Er2Cd2Se6

[ "Cu", "Dy", "Sn", "Y" ]

6

A2B2CD

Cu2DySn2Y

Cu2 Dy1 Sn2 Y1

4

[ 1, 1, 1 ]

3

[ [ 4.539181625, 0, 0 ], [ -2.269590812, 3.931046599, 0 ], [ 0, 0, 7.23789994 ] ]

oqmd-6550081

[ [ -1.2368769744849223e-16, 2.6207000000000003, 0.3837199999999999 ], [ 2.2695900000000004, 1.31035, 3.9830199999999993 ], [ 0, 0, 1.6949099999999997 ], [ -1.2368769744849223e-16, 2.6207000000000003, 3.35537 ], [ 2.2695900000000004, 1.31035, 6.98299 ], [ 0, 0, 5.31371 ] ]

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

[ "Cu", "Cu", "Dy", "Sn", "Sn", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 8.226766, 0, 0 ], [ 0, 8.226766, 0 ], [ 0, 0, 12.74553141 ] ]

-30.1741

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

[ [ 0, 0, 0.037403 ], [ 0, 0, 0.035868 ], [ 0, 0, -0.020731 ], [ 0, 0, -0.015072 ], [ 0, 0, -0.014099 ], [ 0, 0, -0.02337 ] ]

0.004135

null

pbe

true

3b73d984f63f9911619567cf25501f7e_156_Dy1Y1Cu2Sn2

[ "Fe", "In", "Lu", "Ru" ]

4

ABCD

FeInLuRu

Fe1 In1 Lu1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.30457, 3.30457 ], [ 3.30457, 0, 3.30457 ], [ 3.30457, 3.30457, 0 ] ]

oqmd-2638230

[ [ 4.956860000000001, 4.956860000000001, 4.956860000000001 ], [ 0, 0, 0 ], [ 1.6522900000000014, 1.6522900000000014, 1.6522900000000014 ], [ 3.30457, 3.30457, 3.30457 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "Fe", "In", "Lu", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.50921, 0, 0 ], [ 0, 9.50921, 0 ], [ 0, 0, 9.50921 ] ]

-24.3701

[ 0, 0, 0, 0 ]

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

3.78195

null

pbe

false

686f6a48a5b5041ea5df8bf63079bd13_216_Lu1In1Fe1Ru1

[ "As", "Ir", "W" ]

4

A2BC

AsIrW2

As1 Ir1 W2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.168069, 3.168069 ], [ 3.168069, 0, 3.168069 ], [ 3.168069, 3.168069, 0 ] ]

oqmd-2332390

[ [ 3.1680699999999975, 3.1680699999999975, 3.1680699999999975 ], [ 1.5840300000000005, 1.5840300000000005, 1.5840300000000005 ], [ 0, 0, 0 ], [ 4.752099999999999, 4.752099999999999, 4.752099999999999 ] ]

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

[ "As", "Ir", "W", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 13.72226, 0, 0 ], [ 0, 13.72226, 0 ], [ 0, 0, 13.72226 ] ]

-37.5771

[ 0, 0.001, -0.001, 0.001 ]

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

-0.010405

null

pbe

true

df4cf2bb51f9aaa04910304111088110_216_As1Ir1W2

[ "B", "Mo", "Pm" ]

3

ABC

BMoPm

B1 Mo1 Pm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.200966788, 3.200966788 ], [ 3.200966788, 0, 3.200966788 ], [ 3.200966788, 3.200966788, 0 ] ]

oqmd-7323175

[ [ 3.2009700000000003, 3.2009700000000003, 3.2009700000000003 ], [ 0, 0, 0 ], [ 1.60048, 1.60048, 1.60048 ] ]

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

[ "B", "Mo", "Pm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.11021829, 0, 0 ], [ 0, 3.11021829, 0 ], [ 0, 0, 3.11021829 ] ]

-16.4112

[ -0.083, 2.5, 0.241 ]

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

2.95975

null

pbe

true

17d8f00c78137e808ba758ad8c035240_216_Pm1B1Mo1

[ "Ni", "Pb", "Se" ]

12

A3B2C

Ni2PbSe3

Ni2 Pb1 Se3

3

[ 1, 1, 1 ]

3

[ [ 6.43571, -1.814267, 0 ], [ 6.43571, 1.814267, 0 ], [ 0, 0, 10.297036 ] ]

oqmd-4694664

[ [ 0, 0, 0 ], [ 4.991540000000002, -2.8437584166864883e-17, 2.574259999999998 ], [ 0, 0, 5.148530000000004 ], [ 7.879900000000005, 1.2970238608736753e-17, 7.722780000000004 ], [ 9.361510000000004, -6.047611793466587e-17, 2.574259999999998 ], [ 3.509930000000001, -1.0502378854720089e-17, 7.722780000000004 ], [ 4.860199999999995, 4.535267247315363e-18, 0.22931000000000035 ], [ 0.15600000000000055, -2.29459315250849e-19, 2.574259999999998 ], [ 4.860199999999995, 4.535267247315363e-18, 4.919210000000003 ], [ 8.011239999999999, -6.67729226526763e-17, 5.377829999999998 ], [ 12.715439999999996, 2.3509353548814808e-17, 7.722780000000004 ], [ 8.011239999999999, -6.67729226526763e-17, 10.067739999999995 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Pb", "Pb", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 4.54585, 0, 0 ], [ 0, 4.42655, 0 ], [ 0, 0, 8.51722 ] ]

-53.8767

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

[ [ 0, 0, 0 ], [ -0.00199, 0, 0 ], [ 0, 0, 0 ], [ 0.00199, 0, 0 ], [ -0.031745, 0, 0 ], [ 0.031745, 0, 0 ], [ 0.028367, 0, -0.008676 ], [ -0.14857, 0, 0 ], [ 0.028367, 0, 0.008676 ], [ -0.028367, 0, -0.008676 ], [ 0.14857, 0, 0 ], [ -0.028367, 0, 0.008676 ] ]

0.001235

null

pbe

true

daf60682995ad9d494c9bf0926e2520b_63_Ni4Pb2Se6