LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Os", "Tm", "Y" ]

3

ABC

OsTmY

Os1 Tm1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.326014, 3.326014 ], [ 3.326014, 0, 3.326014 ], [ 3.326014, 3.326014, 0 ] ]

oqmd-3371925

[ [ 1.6630100000000034, 1.6630100000000034, 1.6630100000000034 ], [ 0, 0, 0 ], [ 4.989019999999998, 4.989019999999998, 4.989019999999998 ] ]

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

[ "Os", "Tm", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.69632, 0, 0 ], [ 0, 2.69632, 0 ], [ 0, 0, 2.69632 ] ]

-20.0928

[ 0, 0, 0 ]

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

0.002375

null

pbe

true

dca3b977a01057f8b78a6b836f7a31e7_216_Y1Tm1Os1

[ "Cd", "K", "Te", "Y" ]

24

A3BCD

CdKTe3Y

Cd1 K1 Te3 Y1

4

[ 1, 1, 1 ]

3

[ [ 8.777970888, 0, 0 ], [ 0, 4.740480607, 0 ], [ 0, 0, 18.665204974 ] ]

oqmd-5472551

[ [ 0.5764700000000004, 1.1851200000000008, 3.0128700000000013 ], [ 4.965449999999998, 1.1851200000000008, 6.319730000000008 ], [ 3.812519999999997, 3.555359999999998, 12.345469999999992 ], [ 8.201500000000003, 3.555359999999998, 15.652329999999996 ], [ 3.752509999999997, 3.555359999999998, 3.579209999999994 ], [ 8.141490000000003, 3.555359999999998, 5.753389999999995 ], [ 0.6364800000000004, 1.1851200000000008, 12.911810000000004 ], [ 5.025459999999998, 1.1851200000000008, 15.085990000000004 ], [ 3.2446699999999993, 1.1851200000000008, 1.0358599999999996 ], [ 8.760150000000003, 3.555359999999998, 1.4193300000000002 ], [ 6.3853100000000005, 1.1851200000000008, 3.8582 ], [ 1.9963200000000012, 1.1851200000000008, 5.474400000000008 ], [ 4.371160000000003, 3.555359999999998, 7.913269999999997 ], [ 7.633650000000004, 1.1851200000000008, 8.296740000000005 ], [ 1.1443199999999996, 3.555359999999998, 10.368459999999994 ], [ 4.40681, 1.1851200000000008, 10.751930000000002 ], [ 6.781650000000003, 3.555359999999998, 13.190800000000008 ], [ 2.392660000000004, 3.555359999999998, 14.806999999999997 ], [ 0.017819999999999964, 1.1851200000000008, 17.245870000000007 ], [ 5.533299999999995, 3.555359999999998, 17.629339999999996 ], [ 6.419309999999999, 1.1851200000000008, 0.7496200000000001 ], [ 2.030320000000001, 1.1851200000000008, 8.582980000000004 ], [ 6.747650000000003, 3.555359999999998, 10.082219999999994 ], [ 2.358660000000004, 3.555359999999998, 17.915579999999995 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "K", "K", "K", "K", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 3.02140178, 0, 0 ], [ 0, 5.10597138, 0 ], [ 0, 0, 4.55090284 ] ]

-94.62

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

[ [ -0.015051, 0, -0.012294 ], [ -0.015051, 0, 0.012294 ], [ 0.015051, 0, -0.012294 ], [ 0.015051, 0, 0.012294 ], [ -0.006558, 0, 0.000914 ], [ -0.006558, 0, -0.000914 ], [ 0.006558, 0, 0.000914 ], [ 0.006558, 0, -0.000914 ], [ 0.024135, 0, -0.003527 ], [ -0.004965, 0, 0.016492 ], [ 0.001866, 0, -0.033905 ], [ 0.001866, 0, 0.033905 ], [ -0.004965, 0, -0.016492 ], [ 0.024135, 0, 0.003527 ], [ -0.024135, 0, -0.003527 ], [ 0.004965, 0, 0.016492 ], [ -0.001866, 0, -0.033905 ], [ -0.001866, 0, 0.033905 ], [ 0.004965, 0, -0.016492 ], [ -0.024135, 0, 0.003527 ], [ -0.009463, 0, 0.017462 ], [ -0.009463, 0, -0.017462 ], [ 0.009463, 0, 0.017462 ], [ 0.009463, 0, -0.017462 ] ]

0.003171

null

pbe

true

c83d431a3ec6efc73393b1ed6496a670_62_K4Y4Cd4Te12

[ "Eu", "Li", "N", "O" ]

16

ABCD

EuLiNO

Eu1 Li1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.844921, 0, 0 ], [ 0, 7.726858, 0 ], [ 0, 0, 4.815813 ] ]

oqmd-3761267

[ [ 0.003509999999999998, 2.53443, 2.3509899999999995 ], [ 2.4259699999999995, 5.192429999999997, 2.3509899999999995 ], [ 2.4189500000000015, 2.53443, 4.758900000000001 ], [ 4.8414199999999985, 5.192429999999997, 4.758900000000001 ], [ 2.4293000000000005, 1.006669999999999, 2.3499800000000013 ], [ 0.006839999999999976, 6.720189999999999, 2.3499800000000013 ], [ 4.838079999999998, 1.006669999999999, 4.757889999999997 ], [ 2.4156200000000014, 6.720189999999999, 4.757889999999997 ], [ 1.2113399999999983, 0.007580000000000002, 1.1465100000000004 ], [ 3.633799999999999, 7.719269999999998, 1.1465100000000004 ], [ 1.2111200000000024, 0.007580000000000002, 3.5544200000000012 ], [ 3.6335799999999985, 7.719269999999998, 3.5544200000000012 ], [ 2.4268900000000007, 2.8421, 2.3509500000000005 ], [ 0.004429999999999998, 4.884750000000004, 2.3509500000000005 ], [ 4.840490000000002, 2.8421, 4.758860000000001 ], [ 2.4180300000000012, 4.884750000000004, 4.758860000000001 ] ]

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

[ "Eu", "Eu", "Eu", "Eu", "Li", "Li", "Li", "Li", "N", "N", "N", "N", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 25.28425, 0, 0 ], [ 0, 38.60794, 0 ], [ 0, 0, 32.12645 ] ]

-87.1057

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

[ [ 0.00083, 0.013861, -0.002165 ], [ 0.00083, -0.013861, -0.002165 ], [ -0.00083, 0.013861, -0.002165 ], [ -0.00083, -0.013861, -0.002165 ], [ -0.013918, 0.0321, 0.0048 ], [ -0.013918, -0.0321, 0.0048 ], [ 0.013918, 0.0321, 0.0048 ], [ 0.013918, -0.0321, 0.0048 ], [ -0.000668, -0.007404, -0.001801 ], [ -0.000668, 0.007404, -0.001801 ], [ 0.000668, -0.007404, -0.001801 ], [ 0.000668, 0.007404, -0.001801 ], [ 0.002486, -0.024605, -0.000834 ], [ 0.002486, 0.024605, -0.000834 ], [ -0.002486, -0.024605, -0.000834 ], [ -0.002486, 0.024605, -0.000834 ] ]

0.011449

null

pbe

false

6bb02607edfac2a1b997ec936e9b3103_57_Li4Eu4N4O4

[ "C", "Hf", "Mg" ]

6

A3B2C

C3Hf2Mg

C3 Hf2 Mg1

3

[ 1, 1, 1 ]

3

[ [ 5.614345823, 0, 0 ], [ -2.807172912, 4.862166108, 0 ], [ 0, 0, 3.162324509 ] ]

oqmd-6361205

[ [ 2.80717, 0, 0 ], [ -1.4035846927722773, 2.43108, 0 ], [ 1.40359, 2.43108, 0 ], [ 2.8071699999999997, 1.62072, 1.58116 ], [ -1.8906316571529275e-16, 3.24144, 1.58116 ], [ 0, 0, 1.58116 ] ]

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

[ "C", "C", "C", "Hf", "Hf", "Mg" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 9.22585398, 0, 0 ], [ 0, 9.22585398, 0 ], [ 0, 0, 5.2901427 ] ]

-47.4067

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

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

-0.000228

null

pbe

true

b4fffc07a66aeced4d2a500fc30e1341_191_Hf2Mg1C3

[ "Au", "Nd", "Sr", "Te" ]

24

A3BCD

AuNdSrTe3

Au1 Nd1 Sr1 Te3

4

[ 1, 1, 1 ]

3

[ [ 11.659222175, 0, 0 ], [ 0, 4.42812779, 0 ], [ 0, 0, 14.806914776 ] ]

oqmd-5670540

[ [ 8.79328, 1.1070300000000013, 3.253540000000002 ], [ 2.963670000000003, 1.1070300000000013, 4.149909999999992 ], [ 8.69555, 3.3211000000000013, 10.657000000000002 ], [ 2.8659400000000046, 3.3211000000000013, 11.553369999999994 ], [ 6.101519999999999, 3.3211000000000013, 3.657590000000003 ], [ 0.27191000000000015, 3.3211000000000013, 3.7458600000000057 ], [ 11.38731, 1.1070300000000013, 11.061050000000003 ], [ 5.557700000000004, 1.1070300000000013, 11.149320000000008 ], [ 9.003420000000004, 3.3211000000000013, 0.17535999999999938 ], [ 3.173809999999995, 3.3211000000000013, 7.228089999999998 ], [ 8.485409999999998, 1.1070300000000013, 7.578819999999997 ], [ 2.655800000000001, 1.1070300000000013, 14.63155 ], [ 6.715160000000004, 1.1070300000000013, 1.44797 ], [ 11.12064, 1.1070300000000013, 1.5916500000000016 ], [ 3.153789999999999, 3.3211000000000013, 2.3701399999999966 ], [ 8.983399999999996, 3.3211000000000013, 5.0333099999999975 ], [ 5.291030000000003, 1.1070300000000013, 5.811799999999993 ], [ 0.8855500000000004, 1.1070300000000013, 5.955480000000003 ], [ 10.773669999999996, 3.3211000000000013, 8.851430000000006 ], [ 6.36819, 3.3211000000000013, 8.995110000000002 ], [ 2.675819999999997, 1.1070300000000013, 9.773599999999998 ], [ 8.505430000000006, 1.1070300000000013, 12.436769999999996 ], [ 0.53858, 3.3211000000000013, 13.215259999999994 ], [ 4.94406, 3.3211000000000013, 13.358940000000004 ] ]

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

[ "Au", "Au", "Au", "Au", "Nd", "Nd", "Nd", "Nd", "Sr", "Sr", "Sr", "Sr", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 4.42760587, 0, 0 ], [ 0, 5.09716948, 0 ], [ 0, 0, 4.798074 ] ]

-105.68

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

[ [ 0.000474, 0, 0.006495 ], [ 0.000474, 0, -0.006495 ], [ -0.000474, 0, 0.006495 ], [ -0.000474, 0, -0.006495 ], [ 0.009345, 0, -0.006395 ], [ 0.009345, 0, 0.006395 ], [ -0.009345, 0, -0.006395 ], [ -0.009345, 0, 0.006395 ], [ 0.009469, 0, 0.003086 ], [ 0.009469, 0, -0.003086 ], [ -0.009469, 0, 0.003086 ], [ -0.009469, 0, -0.003086 ], [ 0.022558, 0, 0.006781 ], [ -0.004541, 0, 0.00625 ], [ 0.005349, 0, -0.002506 ], [ 0.005349, 0, 0.002506 ], [ -0.004541, 0, -0.00625 ], [ 0.022558, 0, -0.006781 ], [ -0.022558, 0, 0.006781 ], [ 0.004541, 0, 0.00625 ], [ -0.005349, 0, -0.002506 ], [ -0.005349, 0, 0.002506 ], [ 0.004541, 0, -0.00625 ], [ -0.022558, 0, -0.006781 ] ]

0.020003

null

pbe

true

e17eee14876a4dc81ac68cf23d721cd6_62_Sr4Nd4Te12Au4

[ "La", "Nd", "Ni", "Tl" ]

5

A2BCD

LaNdNi2Tl

La1 Nd1 Ni2 Tl1

4

[ 1, 1, 1 ]

3

[ [ 3.820629398, 0, 0 ], [ 0, 2.011835319, 7.413938889 ], [ 0, -2.011835319, 7.413938889 ] ]

oqmd-6444983

[ [ 1.91031, -2.859171714172928e-17, 9.47813 ], [ 1.91031, 4.3790026834802687e-17, 5.375200000000001 ], [ 0, -2.1778365878771458e-17, 2.992729999999999 ], [ 0, -4.7295475054845426e-17, 11.83718 ], [ 0, -1.696242275848022e-16, 14.8004 ] ]

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

[ "La", "Nd", "Ni", "Ni", "Tl" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 31.52876449, 0, 0 ], [ 0, 29.34712321, 0 ], [ 0, 0, 29.24779743 ] ]

-25.2566

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

[ [ 0, 0, -0.007844 ], [ 0, 0, -0.004082 ], [ 0, 0, 0.013878 ], [ 0, 0, 0.000517 ], [ 0, 0, -0.002469 ] ]

-0.003931

null

pbe

true

25f7b01a898d9bfa7ae49fa8973ac00e_38_La1Nd1Tl1Ni2

[ "Cd", "Cr", "Si", "Zn" ]

4

ABCD

CdCrSiZn

Cd1 Cr1 Si1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.210197, 3.210197 ], [ 3.210197, 0, 3.210197 ], [ 3.210197, 3.210197, 0 ] ]

oqmd-2579811

[ [ 1.6051000000000015, 1.6051000000000015, 1.6051000000000015 ], [ 4.815299999999999, 4.815299999999999, 4.815299999999999 ], [ 0, 0, 0 ], [ 3.210199999999997, 3.210199999999997, 3.210199999999997 ] ]

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

[ "Cd", "Cr", "Si", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.46248, 0, 0 ], [ 0, 8.46248, 0 ], [ 0, 0, 8.46248 ] ]

-15.606

[ 0, 0, 0, 0 ]

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

3.72529

null

pbe

false

a908012e34f5cf7e07fe213be065b51c_216_Zn1Cr1Cd1Si1

[ "Co", "Cu", "O", "S" ]

16

ABCD

CoCuOS

Co1 Cu1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.990756, 0, 0 ], [ 0, 6.295265, 0 ], [ 0, 0, 5.307129 ] ]

oqmd-3425231

[ [ 4.40546, 2.1094799999999987, 2.3874100000000027 ], [ 1.410080000000001, 4.18579, 2.3874100000000027 ], [ 4.580669999999999, 2.1094799999999987, 5.040970000000001 ], [ 1.5852900000000008, 4.18579, 5.040970000000001 ], [ 1.1360900000000018, 0.6529999999999986, 2.119909999999999 ], [ 4.1314800000000025, 5.642260000000002, 2.119909999999999 ], [ 1.8592999999999984, 0.6529999999999986, 4.773470000000002 ], [ 4.8546700000000005, 5.642260000000002, 4.773470000000002 ], [ 5.159139999999999, 0.7551700000000007, 1.1316299999999988 ], [ 2.163770000000003, 5.54009, 1.1316299999999988 ], [ 3.826989999999999, 0.7551700000000007, 3.785190000000002 ], [ 0.8316100000000011, 5.54009, 3.785190000000002 ], [ 2.434309999999998, 2.261989999999998, 0.994960000000002 ], [ 5.429699999999999, 4.033269999999996, 0.994960000000002 ], [ 0.5610600000000002, 2.261989999999998, 3.64853 ], [ 3.556440000000002, 4.033269999999996, 3.64853 ] ]

[{"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": "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"]}]

[ "Co", "Co", "Co", "Co", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 40.644, -0.20256, -2.13132 ], [ -0.20256, 14.80868, -0.2063 ], [ -2.13132, -0.2063, 32.09432 ] ]

-71.9703

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

[ [ 0.009154, 0.055939, 0.086727 ], [ -0.003944, -0.045732, 0.068081 ], [ -0.003336, 0.041859, 0.071746 ], [ -0.003364, -0.041758, 0.083609 ], [ -0.010477, 0.024007, 0.012826 ], [ -0.009523, -0.02476, 0.015293 ], [ 0.010013, 0.017281, 0.016911 ], [ 0.007553, -0.018237, 0.019483 ], [ 0.091387, 0.111568, -0.087062 ], [ 0.071635, -0.0955, -0.090949 ], [ -0.074075, 0.097912, -0.078107 ], [ -0.092344, -0.112485, -0.079028 ], [ -0.041285, -0.012722, -0.023514 ], [ -0.027192, 0.04427, 0.008874 ], [ 0.038271, -0.048759, -0.003335 ], [ 0.037527, 0.007116, -0.021555 ] ]

8.00086

null

pbe

false

7f70abbc0a7abaaf4cb12e5ee471d7c2_29_Co4Cu4S4O4

[ "Y", "Yb" ]

3

A2B

YYb2

Y1 Yb2

2

[ 1, 1, 1 ]

3

[ [ 0, 4.106785052, 4.106785052 ], [ 4.106785052, 0, 4.106785052 ], [ 4.106785052, 4.106785052, 0 ] ]

oqmd-7863906

[ [ 0, 0, 0 ], [ 2.05339, 2.05339, 2.05339 ], [ 6.16018, 6.16018, 6.16018 ] ]

[{"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"]}]

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 2.61707064, 0, 0 ], [ 0, 2.61707064, 0 ], [ 0, 0, 2.61707064 ] ]

-7.48579

[ 0.024, 0.008, 0.008 ]

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

0.081216

null

pbe

false

d94d1314f48a70e811d7bc39aa628c51_225_Yb2Y1

[ "Ba", "H", "P" ]

14

A4B2C

BaH2P4

Ba1 H2 P4

3

[ 1, 1, 1 ]

3

[ [ 0, 3.89407741, 8.590534404 ], [ 3.732770959, 0, 8.590534404 ], [ 3.732770959, 3.89407741, 0 ] ]

oqmd-8129948

[ [ 0, 0, 0 ], [ 1.86639, 1.9470400000000003, 4.295270000000001 ], [ 3.73277, 2.8075400000000004, 8.59053 ], [ 5.59916, 4.754580000000001, 12.8858 ], [ 3.73277, 4.980620000000001, 8.590530000000001 ], [ 5.59916, 6.927650000000001, 12.8858 ], [ 3.01571, 3.1070500000000005, 7.020770000000001 ], [ 4.4498299999999995, 3.10705, 10.16029 ], [ 3.01571, 4.681100000000001, 10.160290000000002 ], [ 4.882099999999999, 5.0540899999999995, 14.45556 ], [ 4.4498299999999995, 4.681100000000001, 7.020770000000001 ], [ 6.3162199999999995, 5.05409, 11.31604 ], [ 4.8821, 6.62814, 11.31604 ], [ 6.31622, 6.62814, 14.45556 ] ]

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

[ "Ba", "Ba", "H", "H", "H", "H", "P", "P", "P", "P", "P", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ 9.46641615, 0, 0 ], [ 0, 5.63246416, 0 ], [ 0, 0, 11.80720552 ] ]

-60.5932

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.023491, 0 ], [ 0, -0.023491, 0 ], [ 0, 0.023491, 0 ], [ 0, 0.023491, 0 ], [ -0.02204, 0.006985, -0.029974 ], [ 0.02204, 0.006985, 0.029974 ], [ -0.02204, -0.006985, 0.029974 ], [ -0.02204, 0.006985, 0.029974 ], [ 0.02204, -0.006985, -0.029974 ], [ 0.02204, 0.006985, -0.029974 ], [ -0.02204, -0.006985, -0.029974 ], [ 0.02204, -0.006985, 0.029974 ] ]

null

pbe

false

1e60c21b3c2841a1b265aa39f27ec0a9_70_Ba2P8H4

[ "Be", "In", "Pt" ]

10

A2B2C

Be2InPt2

Be2 In1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 6.980108222, 0, 0 ], [ 0, 6.980108222, 0 ], [ 0, 0, 2.791229459 ] ]

oqmd-5993382

[ [ 4.34076, 0.85071, 0 ], [ 0.85071, 2.63935, 0 ], [ 6.129400000000001, 4.34076, 0 ], [ 2.63935, 6.129400000000001, 0 ], [ 0, 0, 0 ], [ 3.49005, 3.49005, 0 ], [ 2.35008, 1.13997, 1.39561 ], [ 5.84014, 2.35008, 1.39561 ], [ 1.13997, 4.6300300000000005, 1.39561 ], [ 4.6300300000000005, 5.84014, 1.39561 ] ]

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

[ "Be", "Be", "Be", "Be", "In", "In", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 2.51560034, 0, 0 ], [ 0, 2.51560034, 0 ], [ 0, 0, 4.04927823 ] ]

-49.6429

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

[ [ -0.001784, -0.001784, 0 ], [ -0.001784, 0.001784, 0 ], [ 0.001784, -0.001784, 0 ], [ 0.001784, 0.001784, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.014949, -0.014949, 0 ], [ 0.014949, 0.014949, 0 ], [ -0.014949, -0.014949, 0 ], [ -0.014949, 0.014949, 0 ] ]

-0.000177

null

pbe

true

9d9182767610e09f17f5d7e215778840_127_Be4In2Pt4

[ "Li", "Pd", "Tl" ]

16

A2BC

Li2PdTl

Li2 Pd1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 5.122138, 0, 0 ], [ 0, 7.542723, 0 ], [ 0, 0, 7.516996 ] ]

oqmd-3088733

[ [ 3.0063900000000023, 4.251809999999998, 1.343720000000001 ], [ 3.0063900000000023, 7.062270000000002, 1.343720000000001 ], [ 0.44532, 0.48045, 2.414780000000001 ], [ 0.44532, 3.2909100000000016, 2.414780000000001 ], [ 4.676810000000001, 4.251809999999998, 5.102220000000003 ], [ 4.676810000000001, 7.062270000000002, 5.102220000000003 ], [ 2.1157399999999997, 0.48045, 6.173280000000002 ], [ 2.1157399999999997, 3.2909100000000016, 6.173280000000002 ], [ 2.1110699999999993, 1.885679999999996, 0.886719999999998 ], [ 4.67214, 5.657039999999997, 2.871780000000004 ], [ 0.44999999999999984, 1.885679999999996, 4.645209999999999 ], [ 3.011070000000002, 5.657039999999997, 6.630279999999998 ], [ 0.4467800000000002, 5.657039999999997, 0.19844000000000023 ], [ 3.0078500000000012, 1.885679999999996, 3.5600499999999973 ], [ 2.11429, 5.657039999999997, 3.9569399999999977 ], [ 4.67536, 1.885679999999996, 7.318549999999998 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Pd", "Pd", "Pd", "Pd", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 12.65595, 0, 0 ], [ 0, 8.62974, 0 ], [ 0, 0, 11.22429 ] ]

-50.5979

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

[ [ -0.009759, -0.011202, 0.013487 ], [ -0.009759, 0.011202, 0.013487 ], [ -0.009759, -0.011202, -0.013487 ], [ -0.009759, 0.011202, -0.013487 ], [ 0.009759, -0.011202, 0.013487 ], [ 0.009759, 0.011202, 0.013487 ], [ 0.009759, -0.011202, -0.013487 ], [ 0.009759, 0.011202, -0.013487 ], [ -0.000666, 0, 0.005075 ], [ -0.000666, 0, -0.005075 ], [ 0.000666, 0, 0.005075 ], [ 0.000666, 0, -0.005075 ], [ 0.014401, 0, -0.016892 ], [ 0.014401, 0, 0.016892 ], [ -0.014401, 0, -0.016892 ], [ -0.014401, 0, 0.016892 ] ]

null

pbe

true

60aca271b239918e2ba5b54ca00614fc_62_Li8Tl4Pd4

[ "Pt", "Si", "Yb" ]

10

A2B2C

Pt2Si2Yb

Pt2 Si2 Yb1

3

[ 1, 1, 1 ]

3

[ [ 4.194099553, 0, 0 ], [ 0, 4.194099553, 0 ], [ 0, 0, 9.941370926 ] ]

oqmd-5541755

[ [ 0, 0, 0 ], [ 2.0970500000000003, 2.0970500000000003, 0 ], [ 2.0970500000000003, 0, 3.7020100000000022 ], [ 0, 2.0970500000000003, 6.239359999999997 ], [ 2.0970500000000003, 0, 1.3089100000000025 ], [ 0, 0, 4.970689999999996 ], [ 2.0970500000000003, 2.0970500000000003, 4.970689999999996 ], [ 0, 2.0970500000000003, 8.632459999999996 ], [ 0, 2.0970500000000003, 2.530809999999996 ], [ 2.0970500000000003, 0, 7.410560000000003 ] ]

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

[ "Pt", "Pt", "Pt", "Pt", "Si", "Si", "Si", "Si", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 3.09358792, 0, 0 ], [ 0, 3.09358792, 0 ], [ 0, 0, 4.01845533 ] ]

-59.0707

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.002092 ], [ 0, 0, -0.002092 ], [ 0, 0, 0.012357 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.012357 ], [ 0, 0, -0.000453 ], [ 0, 0, 0.000453 ] ]

0.001296

null

pbe

false

e4428e0494df937c1c56287ef66d888a_129_Yb2Si4Pt4

[ "La", "O", "Sr", "W" ]

44

A7B2CD

La2O7SrW

La2 O7 Sr1 W1

4

[ 1, 1, 1 ]

3

[ [ 8.804223567, 0, 0 ], [ 0, 5.758683008, 0 ], [ -3.30783635, 0, 12.173530973 ] ]

oqmd-9801489

[ [ 1.48589, 0.08408, 1.01592 ], [ 7.751119999999999, 2.7945, 1.58794 ], [ -0.6008200000000001, 5.673840000000001, 4.49882 ], [ 5.66441, 2.96342, 5.07085 ], [ -0.16802999999999976, 2.79526, 7.10268 ], [ 6.097209999999999, 0.08484, 7.674710000000001 ], [ -2.2547400000000004, 2.9641800000000003, 10.58559 ], [ 4.0104999999999995, 5.6746, 11.15761 ], [ 0.015489999999999997, 4.2567, 0.13143999999999997 ], [ 5.87248, 1.40745, 0.41265 ], [ 5.86025, 4.41541, 0.8645300000000001 ], [ 3.8261, 0.27338, 2.00262 ], [ 7.683440000000001, 0.27741, 2.14736 ], [ 1.44923, 2.19923, 2.3953 ], [ 5.73025, 1.95983, 2.9348 ], [ 1.4200500000000005, 4.83917, 3.15197 ], [ 5.70108, 5.07857, 3.6914600000000006 ], [ -0.53313, 3.15675, 3.9394 ], [ 3.324209999999999, 3.1527200000000004, 4.08414 ], [ 1.29005, 1.5360700000000005, 5.222240000000001 ], [ 1.2778199999999995, 4.28679, 5.67412 ], [ 7.1348199999999995, 1.37736, 5.95533 ], [ -1.63843, 4.38132, 6.2182 ], [ 4.21856, 1.47189, 6.49941 ], [ 4.20633, 4.22261, 6.95129 ], [ 2.1721799999999996, 2.60596, 8.08939 ], [ 6.029519999999998, 2.60193, 8.23413 ], [ -0.20469000000000004, 0.6801100000000001, 8.48207 ], [ 4.0763300000000005, 0.91951, 9.02156 ], [ -0.23387000000000024, 3.79885, 9.23873 ], [ 4.04716, 3.5594500000000004, 9.77823 ], [ -2.18705, 5.48127, 10.02617 ], [ 1.6702899999999998, 5.4853, 10.17091 ], [ -0.3638600000000003, 1.34327, 11.309010000000002 ], [ -0.3760999999999996, 4.35123, 11.760879999999998 ], [ 5.4809, 1.50198, 12.04209 ], [ 3.836910000000001, 2.9373000000000005, 1.6237799999999998 ], [ 3.313400000000001, 0.05796, 4.46298 ], [ 2.1829900000000007, 5.70072, 7.71055 ], [ 1.6594800000000005, 2.82138, 10.54975 ], [ 5.726970000000001, 0.20055000000000003, 1.98703 ], [ 1.42334, 3.07989, 4.09974 ], [ 4.073050000000001, 2.67879, 8.07379 ], [ -0.2305800000000001, 5.55813, 10.1865 ] ]

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sr", "Sr", "Sr", "Sr", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.6363636363636364, 0.09090909090909093, 0.09090909090909093 ]

[ [ 40.73886155, 0, -0.62286689 ], [ 0, 41.42238436, 0 ], [ -0.62286689, 0, 40.55428694 ] ]

-369.418

[ 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 ]

[ [ -0.027882, 0.017717, 0.006062 ], [ 0.007979, 0.006622, 0.01183 ], [ -0.007979, 0.006622, -0.01183 ], [ 0.027882, 0.017717, -0.006062 ], [ -0.027882, -0.017717, 0.006062 ], [ 0.007979, -0.006622, 0.01183 ], [ -0.007979, -0.006622, -0.01183 ], [ 0.027882, -0.017717, -0.006062 ], [ -0.00075, 0.021651, -0.000773 ], [ -0.002608, 0.008545, -0.00844 ], [ -0.0078, 0.001777, 0.002032 ], [ 0.005264, 0.016724, 0.001359 ], [ -0.060078, 0.01978, 0.014597 ], [ 0.012542, 0.000952, 0.006072 ], [ 0.011068, 0.008019, -0.043651 ], [ -0.011068, 0.008019, 0.043651 ], [ -0.012542, 0.000952, -0.006072 ], [ 0.060078, 0.01978, -0.014597 ], [ -0.005264, 0.016724, -0.001359 ], [ 0.0078, 0.001777, -0.002032 ], [ 0.002608, 0.008545, 0.00844 ], [ 0.00075, 0.021651, 0.000773 ], [ -0.00075, -0.021651, -0.000773 ], [ -0.002608, -0.008545, -0.00844 ], [ -0.0078, -0.001777, 0.002032 ], [ 0.005264, -0.016724, 0.001359 ], [ -0.060078, -0.01978, 0.014597 ], [ 0.012542, -0.000952, 0.006072 ], [ 0.011068, -0.008019, -0.043651 ], [ -0.011068, -0.008019, 0.043651 ], [ -0.012542, -0.000952, -0.006072 ], [ 0.060078, -0.01978, -0.014597 ], [ -0.005264, -0.016724, -0.001359 ], [ 0.0078, -0.001777, -0.002032 ], [ 0.002608, -0.008545, 0.00844 ], [ 0.00075, -0.021651, 0.000773 ], [ -0.011691, 0.010904, 0.010322 ], [ 0.011691, 0.010904, -0.010322 ], [ -0.011691, -0.010904, 0.010322 ], [ 0.011691, -0.010904, -0.010322 ], [ 0.040906, -0.034514, 0.033186 ], [ -0.040906, -0.034514, -0.033186 ], [ 0.040906, 0.034514, 0.033186 ], [ -0.040906, 0.034514, -0.033186 ] ]

0.000741

null

pbe

false

42c6bf097f5f88b4808cd3aba43f0fa7_14_Sr4La8W4O28

[ "Mg", "Sr" ]

12

A2B

Mg2Sr

Mg2 Sr1

2

[ 1, 1, 1 ]

3

[ [ 5.863122, 0, 0 ], [ 0, 12.169279, 0 ], [ 0, 0, 5.389271 ] ]

oqmd-2566455

[ [ 2.9464900000000016, 2.4182399999999973, 0 ], [ 0.014930000000000008, 3.666399999999996, 0 ], [ 0.014930000000000008, 8.502880000000003, 0 ], [ 2.9464900000000016, 9.75104, 0 ], [ 4.870949999999997, 2.4182399999999973, 2.694629999999998 ], [ 1.9393900000000028, 3.666399999999996, 2.694629999999998 ], [ 1.9393900000000028, 8.50289, 2.694629999999998 ], [ 4.870949999999997, 9.75104, 2.694629999999998 ], [ 5.494849999999999, 0, 0 ], [ 2.563289999999998, 6.084640000000006, 0 ], [ 2.3225900000000004, 0, 2.694629999999998 ], [ 5.254150000000001, 6.084640000000006, 2.694629999999998 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Sr", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 1.038, 0, 0 ], [ 0, 0.43536, 0 ], [ 0, 0, 1.58931 ] ]

-19.4032

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

[ [ 0.004411, 0.015054, 0 ], [ 0.004411, -0.015054, 0 ], [ 0.004411, 0.015054, 0 ], [ 0.004411, -0.015054, 0 ], [ -0.004411, 0.015054, 0 ], [ -0.004411, -0.015054, 0 ], [ -0.004411, 0.015054, 0 ], [ -0.004411, -0.015054, 0 ], [ -0.006121, 0, 0 ], [ -0.006121, 0, 0 ], [ 0.006121, 0, 0 ], [ 0.006121, 0, 0 ] ]

null

pbe

false

dbc294eae7441f477515419342d1624f_63_Sr4Mg8

[ "Br", "Cl", "I", "N", "Sm" ]

12

A2BCDE

BrClINSm2

Br1 Cl1 I1 N1 Sm2

5

[ 1, 1, 1 ]

3

[ [ 8.751289243, -2.016719289, 0 ], [ 8.751289243, 2.016719289, 0 ], [ -5.867760516, 0, 9.855954453 ] ]

oqmd-6183273

[ [ -0.5702399999999997, 4.2437269207334255e-19, 2.4775 ], [ 12.20506, 6.645553190798071e-17, 7.37846 ], [ 11.58205, -4.776830657922784e-17, 3.880370000000001 ], [ 0.052760000000000626, 1.0713380989712325e-17, 5.97559 ], [ 11.359330000000002, 9.02537254569646e-17, 0.2298 ], [ 0.27549000000000035, -5.8083313427816734e-18, 9.62615 ], [ 5.4621400000000015, -4.2597310154899034e-17, 3.44263 ], [ 6.17268, 8.346183972712063e-17, 6.41333 ], [ 13.929140000000002, -4.736614735158521e-17, 2.19046 ], [ 7.489400000000001, 1.6150864015238526e-17, 4.52265 ], [ 4.14542, 2.2857451596666857e-17, 5.33331 ], [ -2.29432, -2.3255679028787905e-17, 7.6655 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Br", "Br", "Cl", "Cl", "I", "I", "N", "N", "Sm", "Sm", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 3.64084559, 0, -0.25225692 ], [ 0, 3.30414314, 0 ], [ -0.25225692, 0, 4.39657163 ] ]

-67.2892

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

[ [ 0.002118, 0, -0.009321 ], [ -0.002118, 0, 0.009321 ], [ -0.022456, 0, 0.007742 ], [ 0.022456, 0, -0.007742 ], [ -0.003908, 0, -0.001594 ], [ 0.003908, 0, 0.001594 ], [ -0.002147, 0, -0.037575 ], [ 0.002147, 0, 0.037575 ], [ 0.008764, 0, 0.010428 ], [ 0.052094, 0, -0.034238 ], [ -0.052094, 0, 0.034238 ], [ -0.008764, 0, -0.010428 ] ]

-0.007709

null

pbe

true

6e6c8c19b18da3645d7107248184522a_12_Sm4I2Br2N2Cl2

[ "H", "N", "O", "P", "S" ]

76

A10B4C2D2E

H10N2OP2S4

H10 N2 O1 P2 S4

5

[ 1, 1, 1 ]

3

[ [ 8.112798357, 0, 0 ], [ 0, 13.931516865, 0 ], [ 0, 0, 8.6235493 ] ]

oqmd-6941985

[ [ 3.2751, 1.24777, 0 ], [ 2.07563, 2.42727, 0 ], [ 6.13203, 4.53849, 0 ], [ 7.3315, 5.717990000000001, 0 ], [ 0.7813000000000001, 8.21353, 0 ], [ 1.9807600000000003, 9.39303, 0 ], [ 6.037160000000001, 11.504250000000004, 0 ], [ 4.83769, 12.683749999999998, 0 ], [ 3.52016, 2.7307300000000003, 0.8342799999999999 ], [ 7.57656, 4.23503, 0.8342799999999999 ], [ 0.5362400000000002, 9.69649, 0.8342799999999999 ], [ 4.59263, 11.20079, 0.8342799999999999 ], [ 5.98999, 2.14068, 3.46632 ], [ 1.93359, 4.82508, 3.46632 ], [ 6.179200000000001, 9.10644, 3.46632 ], [ 2.1228, 11.79084, 3.46632 ], [ 2.57493, 1.20836, 3.53075 ], [ 6.63133, 5.7574, 3.53075 ], [ 1.48147, 8.17412, 3.53075 ], [ 5.537860000000001, 12.72316, 3.53075 ], [ 4.61629, 2.56707, 4.31177 ], [ 1.9332, 3.32431, 4.31177 ], [ 5.989600000000001, 3.64145, 4.31177 ], [ 0.5599, 4.398690000000001, 4.31177 ], [ 7.5529, 9.53283, 4.31177 ], [ 2.1232, 10.29007, 4.31177 ], [ 6.17959, 10.60721, 4.31177 ], [ 3.4965, 11.36445, 4.31177 ], [ 2.57493, 1.20836, 5.09279 ], [ 6.63133, 5.7574, 5.09279 ], [ 1.48147, 8.17412, 5.09279 ], [ 5.537860000000001, 12.72316, 5.09279 ], [ 5.98999, 2.14068, 5.15722 ], [ 1.93359, 4.82508, 5.15722 ], [ 6.179200000000001, 9.10644, 5.15722 ], [ 2.1228, 11.79084, 5.15722 ], [ 3.52016, 2.7307300000000003, 7.78926 ], [ 7.57656, 4.23503, 7.78926 ], [ 0.5362400000000002, 9.69649, 7.78926 ], [ 4.59263, 11.20079, 7.78926 ], [ 3.1008, 2.26577, 0 ], [ 7.1572000000000005, 4.69999, 0 ], [ 0.9556, 9.23153, 0 ], [ 5.01199, 11.66575, 0 ], [ 5.65358, 2.64813, 4.31177 ], [ 1.59718, 4.31763, 4.31177 ], [ 6.515610000000001, 9.61389, 4.31177 ], [ 2.45921, 11.283390000000002, 4.31177 ], [ 2.8391700000000006, 1.75415, 4.31177 ], [ 6.895570000000001, 5.21161, 4.31177 ], [ 1.2172200000000002, 8.71991, 4.31177 ], [ 5.27362, 12.17737, 4.31177 ], [ 7.444160000000001, 0.9410500000000002, 1.16433 ], [ 3.3877600000000005, 6.024710000000001, 1.16433 ], [ 4.72503, 7.906810000000001, 1.16433 ], [ 0.66863, 12.990470000000002, 1.16433 ], [ 7.444160000000001, 0.9410500000000002, 7.45921 ], [ 3.3877600000000005, 6.024710000000001, 7.45921 ], [ 4.72503, 7.906810000000001, 7.45921 ], [ 0.66863, 12.990470000000002, 7.45921 ], [ 5.6230400000000005, 0.5180900000000002, 1.84703 ], [ 1.56664, 6.44767, 1.84703 ], [ 6.54615, 7.48385, 1.84703 ], [ 2.48975, 13.41343, 1.84703 ], [ 0.34378, 2.46936, 1.9310799999999997 ], [ 4.400180000000001, 4.4964, 1.9310799999999997 ], [ 3.71262, 9.43512, 1.9310799999999997 ], [ 7.769010000000001, 11.46216, 1.9310799999999997 ], [ 0.34378, 2.46936, 6.69246 ], [ 4.400180000000001, 4.4964, 6.69246 ], [ 3.71262, 9.43512, 6.69246 ], [ 7.769010000000001, 11.46216, 6.69246 ], [ 5.6230400000000005, 0.5180900000000002, 6.77651 ], [ 1.56664, 6.44767, 6.77651 ], [ 6.54615, 7.48385, 6.77651 ], [ 2.48975, 13.41343, 6.77651 ] ]

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

[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.5263157894736842, 0.10526315789473684, 0.05263157894736842, 0.10526315789473684, 0.21052631578947367 ]

[ [ 14.24694956, 0, 0 ], [ 0, 12.62490155, 0 ], [ 0, 0, 11.7526428 ] ]

-365.704

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[ [ -0.007908, 0.086128, 0 ], [ 0.103413, -0.050169, 0 ], [ 0.103413, 0.050169, 0 ], [ -0.007908, -0.086128, 0 ], [ 0.007908, 0.086128, 0 ], [ -0.103413, -0.050169, 0 ], [ -0.103413, 0.050169, 0 ], [ 0.007908, -0.086128, 0 ], [ -0.041172, -0.032762, -0.069645 ], [ -0.041172, 0.032762, -0.069645 ], [ 0.041172, -0.032762, -0.069645 ], [ 0.041172, 0.032762, -0.069645 ], [ -0.033181, 0.046035, 0.09225 ], [ -0.033181, -0.046035, 0.09225 ], [ 0.033181, 0.046035, 0.09225 ], [ 0.033181, -0.046035, 0.09225 ], [ -0.001534, 0.026824, 0.028963 ], [ -0.001534, -0.026824, 0.028963 ], [ 0.001534, 0.026824, 0.028963 ], [ 0.001534, -0.026824, 0.028963 ], [ 0.09838, 0.020442, 0 ], [ -0.023708, 0.052643, 0 ], [ -0.023708, -0.052643, 0 ], [ 0.09838, -0.020442, 0 ], [ -0.09838, 0.020442, 0 ], [ 0.023708, 0.052643, 0 ], [ 0.023708, -0.052643, 0 ], [ -0.09838, -0.020442, 0 ], [ -0.001534, 0.026824, -0.028963 ], [ -0.001534, -0.026824, -0.028963 ], [ 0.001534, 0.026824, -0.028963 ], [ 0.001534, -0.026824, -0.028963 ], [ -0.033181, 0.046035, -0.09225 ], [ -0.033181, -0.046035, -0.09225 ], [ 0.033181, 0.046035, -0.09225 ], [ 0.033181, -0.046035, -0.09225 ], [ -0.041172, -0.032762, 0.069645 ], [ -0.041172, 0.032762, 0.069645 ], [ 0.041172, -0.032762, 0.069645 ], [ 0.041172, 0.032762, 0.069645 ], [ -0.026048, -0.008749, 0 ], [ -0.026048, 0.008749, 0 ], [ 0.026048, -0.008749, 0 ], [ 0.026048, 0.008749, 0 ], [ -0.020084, -0.080172, 0 ], [ -0.020084, 0.080172, 0 ], [ 0.020084, -0.080172, 0 ], [ 0.020084, 0.080172, 0 ], [ -0.036483, -0.033108, 0 ], [ -0.036483, 0.033108, 0 ], [ 0.036483, -0.033108, 0 ], [ 0.036483, 0.033108, 0 ], [ 0.044351, -0.048083, -0.07585 ], [ 0.044351, 0.048083, -0.07585 ], [ -0.044351, -0.048083, -0.07585 ], [ -0.044351, 0.048083, -0.07585 ], [ 0.044351, -0.048083, 0.07585 ], [ 0.044351, 0.048083, 0.07585 ], [ -0.044351, -0.048083, 0.07585 ], [ -0.044351, 0.048083, 0.07585 ], [ -0.019533, 0.005335, -0.010259 ], [ -0.019533, -0.005335, -0.010259 ], [ 0.019533, 0.005335, -0.010259 ], [ 0.019533, -0.005335, -0.010259 ], [ -0.010189, 0.026357, 0.008432 ], [ -0.010189, -0.026357, 0.008432 ], [ 0.010189, 0.026357, 0.008432 ], [ 0.010189, -0.026357, 0.008432 ], [ -0.010189, 0.026357, -0.008432 ], [ -0.010189, -0.026357, -0.008432 ], [ 0.010189, 0.026357, -0.008432 ], [ 0.010189, -0.026357, -0.008432 ], [ -0.019533, 0.005335, 0.010259 ], [ -0.019533, -0.005335, 0.010259 ], [ 0.019533, 0.005335, 0.010259 ], [ 0.019533, -0.005335, 0.010259 ] ]

null

pbe

false

74af740e34517537feb47ed40b926d87_55_P8H40S16N8O4

[ "Au", "Eu", "Sb" ]

6

ABC

AuEuSb

Au1 Eu1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 4.725372713, 0, 0 ], [ -2.362686356, 4.092292811, 0 ], [ 0, 0, 7.938946048 ] ]

oqmd-8080272

[ [ 1.7850221882426577e-17, 2.7282, 0.27661 ], [ 2.3626900000000006, 1.3641, 4.246079999999999 ], [ 0, 0, 1.93998 ], [ 0, 0, 5.90945 ], [ 1.7850221882426577e-17, 2.7282, 3.73762 ], [ 2.3626900000000006, 1.3641, 7.707090000000001 ] ]

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

[ "Au", "Au", "Eu", "Eu", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.72305421, 0, 0 ], [ 0, 9.72305421, 0 ], [ 0, 0, 14.49916785 ] ]

-24.4696

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

[ [ 0, 0, -0.028198 ], [ 0, 0, -0.028198 ], [ 0, 0, 0.01948 ], [ 0, 0, 0.01948 ], [ 0, 0, 0.008718 ], [ 0, 0, 0.008718 ] ]

-0.000949

null

pbe

false

90f5d3187be8d283ffe248cd0ee68083_186_Eu2Sb2Au2

[ "Ag", "Ba", "Eu", "S", "Te" ]

12

A2BCDE

AgBaEuSTe2

Ag1 Ba1 Eu1 S1 Te2

5

[ 1, 1, 1 ]

3

[ [ 2.215212792, -7.493343384, 0 ], [ 2.215212792, 7.493343384, 0 ], [ 0, 0, 11.128275196 ] ]

oqmd-5039096

[ [ 2.215210000000001, -0.3421200000000005, 2.7820700000000045 ], [ 2.215210000000001, 0.3421200000000005, 8.346210000000003 ], [ 2.215210000000001, 3.281350000000001, 2.7820700000000045 ], [ 2.215210000000001, -3.2813500000000015, 8.346210000000003 ], [ 0, 0, 0 ], [ 0, 0, 5.564139999999997 ], [ 2.2152100000000003, -6.502340000000002, 2.7820700000000045 ], [ 2.215210000000001, 6.502340000000002, 8.346210000000003 ], [ 2.215209999999999, -2.305580000000003, 0.7395900000000005 ], [ 2.215209999999999, -2.305580000000003, 4.824549999999999 ], [ 2.215209999999999, 2.305580000000003, 6.303729999999997 ], [ 2.215209999999999, 2.305580000000003, 10.388689999999997 ] ]

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

[ "Ag", "Ag", "Ba", "Ba", "Eu", "Eu", "S", "S", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 3.28734703, 0, 0 ], [ 0, 0.36602938, 0 ], [ 0, 0, 0.92368391 ] ]

-49.2563

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

[ [ 0, -0.028093, 0 ], [ 0, 0.028093, 0 ], [ 0, 0.017682, 0 ], [ 0, -0.017682, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.0333, 0 ], [ 0, 0.0333, 0 ], [ 0, -0.004301, -0.008476 ], [ 0, -0.004301, 0.008476 ], [ 0, 0.004301, -0.008476 ], [ 0, 0.004301, 0.008476 ] ]

0.038246

null

pbe

false

90cabeef11d158f918b6a3f7834b4181_63_Ba2Eu2Ag2Te4S2

[ "Ga", "Ge" ]

9

A2B

Ga2Ge

Ga2 Ge1

2

[ 1, 1, 1 ]

3

[ [ 7.827708726, 0, 0 ], [ -3.913854363, 6.77899461, 0 ], [ 0, 0, 3.266460339 ] ]

oqmd-6212973

[ [ 2.2663, 0, 0 ], [ -1.1331538263566847, 1.9626800000000004, 0 ], [ 2.7806999999999995, 4.81632, 0 ], [ 4.816460000000001, 0, 1.63323 ], [ 1.5056200000000002, 2.60781, 1.63323 ], [ -2.4082318958885174, 4.17118, 1.63323 ], [ 3.913850000000001, 2.25966, 0 ], [ -1.43967803973653e-16, 4.519330000000001, 0 ], [ 0, 0, 1.63323 ] ]

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

[ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ge", "Ge", "Ge" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 9.29917556, 0, 0 ], [ 0, 9.29917556, 0 ], [ 0, 0, 2.31283696 ] ]

-30.8857

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

[ [ 0.013288, 0, 0 ], [ -0.006644, 0.011508, 0 ], [ -0.006644, -0.011508, 0 ], [ 0.03062, 0, 0 ], [ -0.01531, -0.026518, 0 ], [ -0.01531, 0.026518, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

d4c7f8346e0c46cc5529e660463db81a_189_Ga6Ge3

[ "Li", "Nd" ]

6

A2B

Li2Nd

Li2 Nd1

2

[ 1, 1, 1 ]

3

[ [ 0, 4.134517101, 4.134517101 ], [ 4.134517101, 0, 4.134517101 ], [ 4.134517101, 4.134517101, 0 ] ]

oqmd-6541467

[ [ 3.10089, 3.10089, 5.16815 ], [ 3.1008899999999997, 5.168149999999999, 3.10089 ], [ 5.168149999999999, 3.1008899999999997, 3.10089 ], [ 5.16815, 5.16815, 5.16815 ], [ 0, 0, 0 ], [ 2.06726, 2.06726, 2.06726 ] ]

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

[ "Li", "Li", "Li", "Li", "Nd", "Nd" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 17.01260585, 0, 0 ], [ 0, 17.01260585, 0 ], [ 0, 0, 17.01260585 ] ]

-16.5385

[ 0.001, 0.001, 0.001, 0.001, 0.005, 0.005 ]

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

0.063733

null

pbe

true

76536f15cef63a40182d82fd0154c0c9_227_Li4Nd2

[ "Ba", "H", "Yb" ]

12

A4BC

BaH4Yb

Ba1 H4 Yb1

3

[ 1, 1, 1 ]

3

[ [ 2.046305976, -6.572720585, 0 ], [ 2.046305976, 6.572720585, 0 ], [ 0, 0, 6.152053422 ] ]

oqmd-8897038

[ [ 2.04631, -1.5057199999999995, 1.53801 ], [ 2.04631, 1.50572, 4.61404 ], [ 0, 0, 0 ], [ 2.04631, 3.72961, 0.41883 ], [ 2.04631, 1.0411500000000005, 1.53801 ], [ 2.04631, 3.72961, 2.65719 ], [ 0, 0, 3.0760300000000003 ], [ 2.04631, -3.729610000000001, 3.49486 ], [ 2.04631, -1.0411500000000005, 4.61404 ], [ 2.04631, -3.729610000000001, 5.73322 ], [ 2.04631, -4.73722, 1.53801 ], [ 2.04631, 4.73722, 4.61404 ] ]

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

[ "Ba", "Ba", "H", "H", "H", "H", "H", "H", "H", "H", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 15.82123567, 0, 0 ], [ 0, 16.25244942, 0 ], [ 0, 0, 18.45226579 ] ]

-38.5473

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

[ [ 0, 0.011269, 0 ], [ 0, -0.011269, 0 ], [ 0, 0, 0 ], [ 0, 0.020538, -0.012879 ], [ 0, 0.016154, 0 ], [ 0, 0.020538, 0.012879 ], [ 0, 0, 0 ], [ 0, -0.020538, -0.012879 ], [ 0, -0.016154, 0 ], [ 0, -0.020538, 0.012879 ], [ 0, 0.009125, 0 ], [ 0, -0.009125, 0 ] ]

null

pbe

false

cdca8c37623cd06a62f8c86f10728505_63_Ba2Yb2H8

[ "Au", "La", "Zn" ]

13

A6B6C

Au6LaZn6

Au6 La1 Zn6

3

[ 1, 1, 1 ]

3

[ [ -2.630589407, 4.565932009, 4.789385886 ], [ 2.630589407, -4.565932009, 4.789385886 ], [ 2.630589407, 4.565932009, -4.789385886 ] ]

oqmd-9441738

[ [ 1.7189304113622e-17, 2.665269610989974e-17, 3.29558 ], [ 1.532597896524191e-17, 2.175300628160567e-16, 6.28319 ], [ 1.8163377576384108e-17, 3.09171, -3.2979312317381476e-17 ], [ 1.214041636056974e-16, 4.56593, 3.0393899999999996 ], [ 2.63059, 1.9101231346445947e-16, 1.7499999999999996 ], [ -3.240439922682682e-17, 6.04015, 1.7392649979548e-16 ], [ 0, 0, 0 ], [ -1.3152950462447437, 2.2829665994043933, 2.3946935670186447 ], [ 1.3152915435227233, -2.282960519705848, 2.3946871897834283 ], [ 2.3789618493117068e-17, 2.3609600000000004, 4.78939 ], [ 1.3152935027220205, 2.2829639203014556, -2.394690756802073 ], [ 1.3152900000000003, 2.2829700000000006, 2.39469 ], [ 2.6305900000000007, 2.2049700000000003, -4.659568615815588e-16 ] ]

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

[ "Au", "Au", "Au", "Au", "Au", "Au", "La", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.4615384615384616, 0.07692307692307693, 0.4615384615384616 ]

[ [ 6.48965679, 0, 0 ], [ 0, 9.72795336, 0 ], [ 0, 0, 11.02013289 ] ]

-36.9774

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

[ [ 0, 0, 0.026863 ], [ 0, 0, -0.026863 ], [ 0, 0.031912, 0 ], [ 0, 0, -0.014888 ], [ 0, 0, 0.014888 ], [ 0, -0.031912, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.017167, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.017167, 0 ] ]

0.002921

null

pbe

true

95f3a03e99e1626fde4c8dee13920ade_71_La1Zn6Au6

[ "Lu", "Nd", "U" ]

3

ABC

LuNdU

Lu1 Nd1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.663442539, 3.663442539 ], [ 3.663442539, 0, 3.663442539 ], [ 3.663442539, 3.663442539, 0 ] ]

oqmd-7044808

[ [ 0, 0, 0 ], [ 1.83172, 1.83172, 1.83172 ], [ 3.66344, 3.66344, 3.66344 ] ]

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

[ "Lu", "Nd", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.88279131, 0, 0 ], [ 0, 1.88279131, 0 ], [ 0, 0, 1.88279131 ] ]

-16.7755

[ 0.399, 0.412, 2.787 ]

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

4.34609

null

pbe

true

5b04a629e2c0ddbeee4f667f0a1758f3_216_Nd1Lu1U1

[ "Ga", "Pt", "Sm" ]

6

ABC

GaPtSm

Ga1 Pt1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 4.898497404, 0, 0 ], [ -2.449248702, 4.242223193, 0 ], [ 0, 0, 5.919249275 ] ]

oqmd-5801593

[ [ -1.0005121079610687e-16, 2.82815, 1.47981 ], [ 2.4492500000000006, 1.4140699999999995, 4.43944 ], [ 0, 0, 0 ], [ 0, 0, 2.95962 ], [ 2.4492500000000006, 1.4140699999999995, 1.47981 ], [ -1.0005121079610687e-16, 2.82815, 4.43944 ] ]

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

[ "Ga", "Ga", "Pt", "Pt", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.44446676, 0, 0 ], [ 0, 5.44446676, 0 ], [ 0, 0, 5.5406716 ] ]

-31.1109

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

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

0.021478

null

pbe

true

735d0c253490349deee21da1d5feb6a7_194_Sm2Ga2Pt2

[ "Ga", "Gd", "Ni" ]

8

A2BC

Ga2GdNi

Ga2 Gd1 Ni1

3

[ 1, 1, 1 ]

3

[ [ 2.065503384, -8.752527567, 0 ], [ 2.065503384, 8.752527567, 0 ], [ 0, 0, 4.067019675 ] ]

oqmd-6319673

[ [ 0, 0, 0 ], [ 2.065500000000001, -5.08766, 2.03351 ], [ 2.0655, -4.9679298210199225e-17, 2.03351 ], [ 2.0655, 5.08766, 2.03351 ], [ 2.0655, -2.483509999999999, 0 ], [ 2.0655, 2.483509999999999, 0 ], [ 2.065500000000001, -7.442640000000002, 2.03351 ], [ 2.065500000000001, 7.442640000000002, 2.03351 ] ]

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

[ "Ga", "Ga", "Ga", "Ga", "Gd", "Gd", "Ni", "Ni" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 0.66939485, 0, 0 ], [ 0, -4.24295688, 0 ], [ 0, 0, -1.24207018 ] ]

-37.7527

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

[ [ 0, 0, 0 ], [ 0, 0.024948, 0 ], [ 0, 0, 0 ], [ 0, -0.024948, 0 ], [ 0, -0.011879, 0 ], [ 0, 0.011879, 0 ], [ 0, 0.004686, 0 ], [ 0, -0.004686, 0 ] ]

0.001792

null

pbe

true

5c7f9d48d22ce498dceb9d7f49b30dce_65_Gd2Ga4Ni2

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

10

A2B2C

Ge2InY2

Ge2 In1 Y2

3

[ 1, 1, 1 ]

3

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

oqmd-5896374

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

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

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

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

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

-57.0174

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

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

-0.015442

null

pbe

false

9cfd72d8a8e45980e232c6bb74bf48a8_127_Y4In2Ge4

[ "Ac", "Ir", "N", "O" ]

8

ABCD

AcIrNO

Ac1 Ir1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.075295, 0, 0 ], [ 0, 4.075295, 0 ], [ 0, 0, 8.0734 ] ]

oqmd-3619898

[ [ 1.0188300000000012, 1.0188300000000012, 1.3389600000000006 ], [ 3.0564800000000005, 3.0564800000000005, 6.734459999999997 ], [ 3.0564800000000005, 1.0188300000000012, 4.0367 ], [ 1.0188300000000012, 3.0564800000000005, 4.0367 ], [ 3.0564800000000005, 3.0564800000000005, 3.385920000000002 ], [ 1.0188300000000012, 1.0188300000000012, 4.6874699999999985 ], [ 3.0564800000000005, 1.0188300000000012, 0 ], [ 1.0188300000000012, 3.0564800000000005, 0 ] ]

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

[ "Ac", "Ac", "Ir", "Ir", "N", "N", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 23.23639, 0, 0 ], [ 0, 23.23639, 0 ], [ 0, 0, 23.76287 ] ]

-61.5893

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

[ [ 0, 0, -0.015069 ], [ 0, 0, 0.015069 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.050781 ], [ 0, 0, 0.050781 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.003338

null

pbe

true

b731d5aad0b3ee6be8cd6597367ce06b_129_Ac2Ir2N2O2

[ "Al", "Ni", "Pt", "Sr" ]

8

A5BCD

Al5NiPtSr

Al5 Ni1 Pt1 Sr1

4

[ 1, 1, 1 ]

3

[ [ -2.030707017, 3.6314304, 4.982456353 ], [ 2.030707017, -3.6314304, 4.982456353 ], [ 2.030707017, 3.6314304, -4.982456353 ] ]

oqmd-6751226

[ [ 1.9187312935972531e-16, 1.460154033602583e-16, 9.8974 ], [ 5.739546303419503e-17, 2.1968, 6.56861 ], [ -9.889012703075231e-17, 2.29838, 3.41146 ], [ 2.03071, 1.3330500000000003, -1.57099 ], [ 2.03071, 1.43463, 1.5861600000000002 ], [ 2.208705258610335e-17, -1.9124315537260338e-17, 7.61905 ], [ -1.9991045436810642e-18, -4.2091094828969024e-17, 2.35198 ], [ 4.9072508432327846e-17, 3.63143, 0.03099999999999964 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Ni", "Pt", "Sr" ]

2024-11-01 00:00:00

[ 0.625, 0.125, 0.125, 0.125 ]

[ [ -2.12540874, 0, 0 ], [ 0, -2.90683832, 0 ], [ 0, 0, -1.17490113 ] ]

-37.1955

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

[ [ 0, 0, -0.006261 ], [ 0, 0.031208, 0.028994 ], [ 0, 0.00705, -0.026533 ], [ 0, -0.00705, -0.026533 ], [ 0, -0.031208, 0.028994 ], [ 0, 0, 0.016246 ], [ 0, 0, 0.002942 ], [ 0, 0, -0.01785 ] ]

-0.000005

null

pbe

true

4b8b70e8aa8b0ad956a5100f0b9874ef_44_Sr1Al5Ni1Pt1

[ "Ca", "Ga", "La", "Pd" ]

9

A4B2C2D

CaGa2La2Pd4

Ca1 Ga2 La2 Pd4

4

[ 1, 1, 1 ]

3

[ [ 5.229177393, -2.215809645, 0 ], [ 5.229177393, 2.215809645, 0 ], [ -1.159340981, 0, 8.722431069 ] ]

oqmd-9929985

[ [ 0, 0, 0 ], [ 3.0605199999999995, 3.637801892021466e-17, 1.85521 ], [ 6.23849, 2.3416490644931394e-17, 6.86723 ], [ 6.04359, 5.370168863314442e-17, 3.2939799999999995 ], [ 3.2554299999999996, -1.780379706163662e-16, 5.42846 ], [ 7.51507, 1.6890874059097204e-17, 0.77916 ], [ 9.10633, -1.0561826462977559e-16, 3.183180000000001 ], [ 0.19269, 6.964741800330522e-18, 5.53925 ], [ 1.78394, 4.002988757027568e-17, 7.94327 ] ]

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

[ "Ca", "Ga", "Ga", "La", "La", "Pd", "Pd", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.2222222222222222, 0.4444444444444444 ]

[ [ 0.35857152, 0, -0.04362051 ], [ 0, -1.00083257, 0 ], [ -0.04362051, 0, 0.2155219 ] ]

-45.7816

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

[ [ 0, 0, 0 ], [ -0.016348, 0, 0.029999 ], [ 0.016348, 0, -0.029999 ], [ -0.003313, 0, -0.004043 ], [ 0.003313, 0, 0.004043 ], [ -0.00026, 0, -0.002585 ], [ -0.025345, 0, -0.016213 ], [ 0.025345, 0, 0.016213 ], [ 0.00026, 0, 0.002585 ] ]

0.000174

null

pbe

false

43c14bcb23bf026c15dbfa2de527f236_12_Ca1La2Ga2Pd4

[ "Ru", "Sb", "V" ]

4

A2BC

RuSb2V

Ru1 Sb2 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.333767893, 3.333767893 ], [ 3.333767893, 0, 3.333767893 ], [ 3.333767893, 3.333767893, 0 ] ]

oqmd-4914209

[ [ 0, 0, 0 ], [ 3.333770000000003, 3.333770000000003, 3.333770000000003 ], [ 5.00065, 5.00065, 5.00065 ], [ 1.6668799999999968, 1.6668799999999968, 1.6668799999999968 ] ]

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

[ "Ru", "Sb", "Sb", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 8.69971734, 0, 0 ], [ 0, 8.69971734, 0 ], [ 0, 0, 8.69971734 ] ]

-24.224

[ 0.234, 0.012, 0.004, 0.204 ]

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

0.467739

null

pbe

false

0de191669c35d6b1b6346f174d74ae8d_216_V1Sb2Ru1

[ "As", "O", "Tm", "Zn" ]

8

ABCD

AsOTmZn

As1 O1 Tm1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 3.90778, 0, 0 ], [ 0, 3.90778, 0 ], [ 0, 0, 8.817769 ] ]

oqmd-3120744

[ [ 2.9308400000000003, 2.9308400000000003, 2.76406 ], [ 0.9769500000000004, 0.9769500000000004, 6.0536999999999965 ], [ 2.9308400000000003, 0.9769500000000004, 0 ], [ 0.9769500000000004, 2.9308400000000003, 0 ], [ 0.9769500000000004, 0.9769500000000004, 1.0593999999999986 ], [ 2.9308400000000003, 2.9308400000000003, 7.758379999999996 ], [ 2.9308400000000003, 0.9769500000000004, 4.408880000000003 ], [ 0.9769500000000004, 2.9308400000000003, 4.408880000000003 ] ]

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

[ "As", "As", "O", "O", "Tm", "Tm", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.6518, 0, 0 ], [ 0, 10.6518, 0 ], [ 0, 0, 12.36878 ] ]

-45.3593

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

[ [ 0, 0, -0.043779 ], [ 0, 0, 0.043779 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0455 ], [ 0, 0, 0.0455 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002261

null

pbe

true

5013cdf13e3e72eca67fd2eae134e723_129_Tm2Zn2As2O2

[ "Cr", "Ge", "Hf", "Hg" ]

4

ABCD

CrGeHfHg

Cr1 Ge1 Hf1 Hg1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.34591, 3.34591 ], [ 3.34591, 0, 3.34591 ], [ 3.34591, 3.34591, 0 ] ]

oqmd-2562429

[ [ 5.018869999999997, 5.018869999999997, 5.018869999999997 ], [ 0, 0, 0 ], [ 1.6729600000000031, 1.6729600000000031, 1.6729600000000031 ], [ 3.34591, 3.34591, 3.34591 ] ]

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

[ "Cr", "Ge", "Hf", "Hg" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -3.9756, 0, 0 ], [ 0, -3.9756, 0 ], [ 0, 0, -3.9756 ] ]

-23.7561

[ 0, 0, 0, 0 ]

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

3.50552

null

pbe

false

f9fb67b54a210298bd664d86f251ed87_216_Hf1Cr1Hg1Ge1

[ "Cs", "F", "Rb", "Rh" ]

10

A6B2CD

Cs2F6RbRh

Cs2 F6 Rb1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 0, 4.539649011, 4.539649011 ], [ 4.539649011, 0, 4.539649011 ], [ 4.539649011, 4.539649011, 0 ] ]

oqmd-7772696

[ [ 2.26982, 2.26982, 2.26982 ], [ 6.809469999999999, 6.809469999999999, 6.809469999999999 ], [ 2.54697, 4.539649999999999, 4.539649999999999 ], [ 4.539649999999999, 2.54697, 4.53965 ], [ 4.539649999999999, 4.539649999999999, 6.532329999999999 ], [ 4.53965, 4.53965, 2.54697 ], [ 4.53965, 6.532329999999999, 4.539649999999999 ], [ 6.532329999999999, 4.53965, 4.53965 ], [ 0, 0, 0 ], [ 4.53965, 4.53965, 4.53965 ] ]

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

[ "Cs", "Cs", "F", "F", "F", "F", "F", "F", "Rb", "Rh" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.1, 0.1 ]

[ [ 48.12664263, 0, 0 ], [ 0, 48.12664263, 0 ], [ 0, 0, 48.12664263 ] ]

-44.6607

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.021291, 0, 0 ], [ 0, -0.021291, 0 ], [ 0, 0, 0.021291 ], [ 0, 0, -0.021291 ], [ 0, 0.021291, 0 ], [ 0.021291, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000826

null

pbe

false

ac24e36589bfbd00944c33ee7e7e0ddb_225_Cs2Rb1Rh1F6

[ "Hg", "Ir", "Mg", "Sb" ]

4

ABCD

HgIrMgSb

Hg1 Ir1 Mg1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.379345, 3.379345 ], [ 3.379345, 0, 3.379345 ], [ 3.379345, 3.379345, 0 ] ]

oqmd-2933386

[ [ 0, 0, 0 ], [ 1.6896699999999991, 1.6896699999999991, 1.6896699999999991 ], [ 5.06902, 5.06902, 5.06902 ], [ 3.379350000000002, 3.379350000000002, 3.379350000000002 ] ]

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

[ "Hg", "Ir", "Mg", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.44394, 0, 0 ], [ 0, 4.44394, 0 ], [ 0, 0, 4.44394 ] ]

-14.3498

[ 0, 0, 0, 0 ]

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

-0.002953

null

pbe

true

3cf89bc281f90df9f6caa6795df619ba_216_Mg1Hg1Sb1Ir1

[ "In", "Lu", "Rh", "Ti" ]

8

A3B2C2D

In3Lu2Rh2Ti

In3 Lu2 Rh2 Ti1

4

[ 1, 1, 1 ]

3

[ [ 3.355526223, 0, 0 ], [ 0, 6.49620378, 3.763558422 ], [ 0, -6.49620378, 3.763558422 ] ]

oqmd-6811060

[ [ 1.67776, -5.557147951385487e-17, 1.80053 ], [ 1.67776, 1.4703700000000006, 6.60826 ], [ 1.67776, -1.4703700000000006, 6.60826 ], [ 0, 2.7321899999999997, 1.5862700000000003 ], [ 0, -2.7321899999999997, 1.5862699999999998 ], [ 1.67776, 2.00033, 3.81001 ], [ 1.67776, -2.00033, 3.8100099999999992 ], [ 0, 3.4881329873999426e-17, 4.298869999999999 ] ]

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

[ "In", "In", "In", "Lu", "Lu", "Rh", "Rh", "Ti" ]

2024-11-01 00:00:00

[ 0.375, 0.25, 0.25, 0.125 ]

[ [ 5.56308993, 0, 0 ], [ 0, 6.64552573, 0 ], [ 0, 0, 9.43302799 ] ]

-44.2096

[ 0, 0, 0, 0, 0, 0, 0, 0.005 ]

[ [ 0, 0, -0.013557 ], [ 0, -0.003316, 0.018835 ], [ 0, 0.003316, 0.018835 ], [ 0, -0.015988, -0.006698 ], [ 0, 0.015988, -0.006698 ], [ 0, 0.012561, 0.017605 ], [ 0, -0.012561, 0.017605 ], [ 0, 0, -0.045927 ] ]

0.003219

null

pbe

false

b340a2faf50f5fef62bc4183a568dbf3_38_Lu2Ti1In3Rh2

[ "Ag", "F", "Na" ]

4

A2BC

AgF2Na

Ag1 F2 Na1

3

[ 1, 1, 1 ]

3

[ [ 3.344100196, 0, 0 ], [ 0, 3.344100196, 0 ], [ 0, 0, 4.714171221 ] ]

oqmd-6336549

[ [ 0, 0, 2.35709 ], [ 0, 0, 0 ], [ 1.67205, 1.67205, 2.35709 ], [ 1.67205, 1.67205, 0 ] ]

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

[ "Ag", "F", "F", "Na" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 86.37632681, 0, 0 ], [ 0, 86.37632681, 0 ], [ 0, 0, 83.22447272 ] ]

-15.0369

[ 0, 0, 0, 0 ]

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

null

pbe

true

c3b30cc60507b87e8092d1fda9e05e0b_123_Na1Ag1F2

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

12

A4BC

Al4CoTb

Al4 Co1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 7.625641236, 0, 0 ], [ 0, 3.989015125, 0 ], [ 0, 0, 6.738797706 ] ]

oqmd-5625326

[ [ 0, 0, 0 ], [ 3.812819999999999, 0, 0 ], [ 1.9064100000000035, 1.9945099999999985, 0.2984599999999999 ], [ 4.332600000000001, 1.9945099999999985, 2.0568100000000027 ], [ 7.105859999999998, 1.9945099999999985, 2.0568100000000027 ], [ 0.51978, 1.9945099999999985, 4.681990000000002 ], [ 3.293039999999998, 1.9945099999999985, 4.681990000000002 ], [ 5.719229999999995, 1.9945099999999985, 6.440340000000002 ], [ 5.719229999999995, 0, 1.284709999999998 ], [ 1.9064100000000035, 0, 5.45409 ], [ 1.9064100000000035, 0, 2.594969999999998 ], [ 5.719229999999995, 0, 4.1438299999999995 ] ]

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

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

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.00395252, 0, 0 ], [ 0, 1.13468476, 0 ], [ 0, 0, 0.12535035 ] ]

-59.7287

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.009318 ], [ 0.013611, 0, 0.02208 ], [ -0.013611, 0, 0.02208 ], [ 0.013611, 0, -0.02208 ], [ -0.013611, 0, -0.02208 ], [ 0, 0, 0.009318 ], [ 0, 0, -0.03702 ], [ 0, 0, 0.03702 ], [ 0, 0, 0.022424 ], [ 0, 0, -0.022424 ] ]

0.004304

null

pbe

true

2a58ee165ff40c71ea30b6ba6c135b00_51_Tb2Al8Co2

[ "As", "Ce", "Nd" ]

8

A4B3C

As4CeNd3

As4 Ce1 Nd3

3

[ 1, 1, 1 ]

3

[ [ 4.28466263, -6.064982532, 0 ], [ 4.28466263, 6.064982532, 0 ], [ 0, 0, 4.288362247 ] ]

oqmd-9450952

[ [ 2.16891, -1.0863208611738448e-16, 0 ], [ 6.40042, -3.529614993711138e-16, 0 ], [ 4.28466, -3.0152099999999997, 2.14418 ], [ 4.284659999999999, 3.01521, 2.14418 ], [ 0, 0, 2.14418 ], [ 2.1423302103113344, -3.0324897023022164, 0 ], [ 2.1423302103113344, 3.0324897023022164, 0 ], [ 4.28466, 2.0817894919900095e-16, 2.14418 ] ]

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

[ "As", "As", "As", "As", "Ce", "Nd", "Nd", "Nd" ]

2024-11-01 00:00:00

[ 0.5, 0.125, 0.375 ]

[ [ 3.84260088, 0, 0 ], [ 0, 2.88609778, 0 ], [ 0, 0, 3.08350751 ] ]

-49.7145

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

[ [ -0.005873, 0, 0 ], [ 0.005873, 0, 0 ], [ 0, 0.005055, 0 ], [ 0, -0.005055, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.006948

null

pbe

false

4f161a219c30fdcd5358aad4238e8a47_65_Ce1Nd3As4

[ "N", "Nb", "Sb", "Zr" ]

24

A4B3C3D2

N3Nb4Sb3Zr2

N3 Nb4 Sb3 Zr2

4

[ 1, 1, 1 ]

3

[ [ 5.112255541, -2.957864037, 0 ], [ 5.112255541, 2.957864037, 0 ], [ -3.420190723, 0, 13.033387117 ] ]

oqmd-9018847

[ [ 2.556127140902106, -1.4789316542253752, 0 ], [ 5.92713, -1.42028, 0 ], [ 4.29738, 1.42028, 0 ], [ 4.21706, 1.4202800000000002, 6.516619999999999 ], [ 0.8460299270586963, 1.4789300422025966, 6.51669 ], [ 2.587260000000001, -1.4202800000000002, 6.516769999999999 ], [ 7.720909999999999, -0.5247100000000003, 1.0348 ], [ 0.86022, -0.43471, 1.03672 ], [ 7.654190000000001, -0.4347099999999996, 5.47997 ], [ 0.7935, -0.5247100000000001, 5.48189 ], [ 6.010820000000002, 0.5247100000000001, 7.551489999999999 ], [ -0.84987, 0.43471, 7.55342 ], [ 5.9441, 0.4347099999999999, 11.99666 ], [ -0.9165900000000002, 0.52471, 11.99859 ], [ 6.06385, 0.55603, 3.2516799999999995 ], [ 4.257209999999999, -2.5828000000000007, 3.2583499999999996 ], [ 2.45057, 0.5560300000000001, 3.26502 ], [ 4.353750000000001, -0.5560299999999999, 9.76837 ], [ 2.5471099999999995, 2.5828, 9.77504 ], [ 0.74047, -0.5560299999999999, 9.78171 ], [ 4.22783, -0.50829, 1.19556 ], [ 4.28659, -0.50829, 5.321139999999998 ], [ 2.51773, 0.5082900000000001, 7.71225 ], [ 2.5764900000000015, 0.5082900000000004, 11.83783 ] ]

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

[ "N", "N", "N", "N", "N", "N", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.3333333333333333, 0.25, 0.16666666666666666 ]

[ [ 11.46940659, 0.05403152, 0.09913637 ], [ 0.05403152, 12.12185972, 0.11154157 ], [ 0.09913637, 0.11154157, 12.67658526 ] ]

-207.05

[ 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 ], [ -0.016151, 0.039705, 0.009901 ], [ 0.016151, -0.039705, -0.009901 ], [ -0.012164, -0.040967, 0.009927 ], [ 0, 0, 0 ], [ 0.012164, 0.040967, -0.009927 ], [ -0.025778, 0.00244, -0.008443 ], [ 0.009273, -0.012035, -0.003869 ], [ -0.008313, -0.009945, -0.004043 ], [ 0.030668, 0.00152, 0.007869 ], [ -0.030668, -0.00152, -0.007869 ], [ 0.008313, 0.009945, 0.004043 ], [ -0.009273, 0.012035, 0.003869 ], [ 0.025778, -0.00244, 0.008443 ], [ -0.012905, 0.021109, -0.00923 ], [ 0.002363, 0.005214, 0.002643 ], [ 0.007925, 0.015567, 0.011475 ], [ -0.007925, -0.015567, -0.011475 ], [ -0.002363, -0.005214, -0.002643 ], [ 0.012905, -0.021109, 0.00923 ], [ -0.002147, 0.009032, -0.048674 ], [ 0.004031, 0.011607, 0.045817 ], [ -0.004031, -0.011607, -0.045817 ], [ 0.002147, -0.009032, 0.048674 ] ]

0.009461

null

pbe

true

37db0f2699083637246bf698ec86057d_15_Zr4Nb8Sb6N6

[ "As", "Ce", "Pt" ]

3

ABC

AsCePt

As1 Ce1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 4.36913785, 0, 0 ], [ -2.184568925, 3.783784371, 0 ], [ 0, 0, 4.074094065 ] ]

oqmd-7764030

[ [ 6.574390615149908e-17, 2.5225199999999997, 2.03705 ], [ 2.18457, 1.2612599999999998, 0 ], [ 0, 0, 2.03705 ] ]

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

[ "As", "Ce", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.49001541, 0, 0 ], [ 0, 11.49001541, 0 ], [ 0, 0, 16.77977572 ] ]

-19.1528

[ 0, 0, 0 ]

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

-0.000522

null

pbe

false

096dd8595df78f4f25480a8e93fa2736_187_Ce1As1Pt1

[ "Be", "Mn", "Pd" ]

4

A2BC

BeMnPd2

Be1 Mn1 Pd2

3

[ 1, 1, 1 ]

3

[ [ -0.000013, 2.947744, 2.947744 ], [ 2.947744, -0.000013, 2.947744 ], [ 2.947744, 2.947744, -0.000013 ] ]

oqmd-2317376

[ [ 2.947730000000002, 2.947730000000002, 2.947730000000002 ], [ 1.4738600000000004, 1.4738600000000004, 1.4738600000000006 ], [ 0, 0, 0 ], [ 4.421600000000001, 4.421599999999998, 4.421600000000001 ] ]

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

[ "Be", "Mn", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 132.63631, -0.00768, -0.00768 ], [ -0.00768, 132.63631, -0.00768 ], [ -0.00768, -0.00768, 132.63631 ] ]

-23.2293

[ -0.059, 3.551, 0.2, 0.05 ]

[ [ -0.000001, -0.000001, -0.000001 ], [ 0.000126, 0.000126, 0.000126 ], [ -0.000041, -0.000041, -0.000041 ], [ -0.000084, -0.000084, -0.000084 ] ]

3.82064

null

pbe

false

c7744883ac854edc0e39ccb245a500ac_216_Mn1Be1Pd2

[ "Dy", "In", "Pa" ]

3

ABC

DyInPa

Dy1 In1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.616461, 3.616461 ], [ 3.616461, 0, 3.616461 ], [ 3.616461, 3.616461, 0 ] ]

oqmd-3783551

[ [ 1.80823, 1.80823, 1.80823 ], [ 0, 0, 0 ], [ 5.424690000000001, 5.424690000000001, 5.424690000000001 ] ]

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

[ "Dy", "In", "Pa" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.23373, 0, 0 ], [ 0, 0.23373, 0 ], [ 0, 0, 0.23373 ] ]

-15.461

[ 0, 0, 0 ]

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

1.35602

null

pbe

true

70f4629deef90bbb6f15fb15ecc4ca6f_216_Dy1Pa1In1

[ "Na", "Tc", "Zn" ]

4

A2BC

Na2TcZn

Na2 Tc1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.373524, 3.373524 ], [ 3.373524, 0, 3.373524 ], [ 3.373524, 3.373524, 0 ] ]

oqmd-2361792

[ [ 0, 0, 0 ], [ 5.060279999999999, 5.060279999999999, 5.060279999999999 ], [ 1.6867600000000018, 1.6867600000000018, 1.6867600000000018 ], [ 3.3735200000000036, 3.3735200000000036, 3.3735200000000036 ] ]

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

[ "Na", "Na", "Tc", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.1745, 0, 0 ], [ 0, 7.1745, 0 ], [ 0, 0, 7.1745 ] ]

-11.2337

[ -0.007, -0.02, 2.266, -0.065 ]

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

2.36536

null

pbe

true

012ce858951ee7d8019c341a8cbb12a0_216_Na2Zn1Tc1

[ "Ag", "Ba", "Bi" ]

5

A2B2C

Ag2BaBi2

Ag2 Ba1 Bi2

3

[ 1, 1, 1 ]

3

[ [ -2.40871, 2.40871, 6.445001 ], [ 2.40871, -2.40871, 6.445001 ], [ 2.40871, 2.40871, -6.445001 ] ]

oqmd-4589410

[ [ 2.220446049250313e-15, 2.408709999999998, 3.2225000000000006 ], [ 2.4087099999999975, 2.4424906541753444e-15, 3.2225000000000006 ], [ 0, 0, 0 ], [ 1.8580868488485447e-17, -1.8580868488485447e-17, 4.881230000000002 ], [ 4.469627282324897e-17, -4.469627282324897e-17, 8.008769999999998 ] ]

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

[ "Ag", "Ag", "Ba", "Bi", "Bi" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 15.29317, 0, 0 ], [ 0, 15.29317, 0 ], [ 0, 0, 11.14792 ] ]

-17.492

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.080762 ], [ 0, 0, 0.080762 ] ]

null

pbe

true

b07d02909d9a07f38321377d64231517_139_Ba1Ag2Bi2

[ "B", "H", "Mg" ]

44

A8B2C

B2H8Mg

B2 H8 Mg1

3

[ 1, 1, 1 ]

3

[ [ -4.06992015, 4.06992015, 5.180636914 ], [ 4.06992015, -4.06992015, 5.180636914 ], [ 4.06992015, 4.06992015, -5.180636914 ] ]

oqmd-9801404

[ [ 3.002356817046817e-16, 1.9104099999999995, 3.68392 ], [ 1.9104099999999995, 3.002356817046817e-16, 6.677349999999999 ], [ 2.15951, 3.341711375390485e-18, 1.0935999999999997 ], [ 4.069919999999999, -1.9104099999999995, 4.08704 ], [ 5.98033, -2.843653449153713e-16, 1.0936 ], [ 4.06992, 1.9104100000000004, 4.087039999999998 ], [ 4.069919999999999, 2.1595100000000005, -1.49672 ], [ 2.15951, 4.06992, 1.49672 ], [ -1.0307, 1.32395, 3.989300000000001 ], [ 1.32395, -1.0307, 6.37197 ], [ 1.0980399999999997, 3.191367175539737e-16, 1.7007499999999995 ], [ 9.70921126289424e-17, 1.0980399999999997, 8.66052 ], [ 2.7459699999999994, -1.0306999999999995, 1.39898 ], [ 3.03922, -1.3239500000000002, 3.78166 ], [ -2.06109, 4.06992, 2.71626 ], [ 2.208552313922563e-16, 2.0088299999999997, 2.4643799999999993 ], [ -2.635946676431867e-17, 2.06109, 0.12594 ], [ -2.008830000000001, 4.06992, 5.0547 ], [ 1.0307, 1.3239499999999995, 3.9893 ], [ 1.3239500000000002, 1.0306999999999995, 6.371969999999999 ], [ -3.505669058718296e-16, 2.97188, 4.2910699999999995 ], [ 2.9718799999999996, 9.3522303978233e-17, 6.07021 ], [ 5.10062, -1.3239499999999995, 3.78166 ], [ 2.74597, 1.0306999999999995, 1.39898 ], [ 3.0392200000000003, 1.3239499999999993, 3.78166 ], [ 5.393869999999999, -1.0306999999999995, 1.3989799999999994 ], [ 1.0980399999999997, 4.06992, 0.88957 ], [ 4.069919999999999, 1.09804, -0.8895700000000004 ], [ 3.0392199999999994, 2.74597, -1.19134 ], [ 2.7459699999999994, 3.03922, 1.1913400000000005 ], [ -4.728274236799313e-16, 6.07875, 0.1259400000000001 ], [ 2.0088299999999992, 4.06992, 5.0546999999999995 ], [ 5.5173321390722196e-17, 6.13101, 2.464379999999999 ], [ 2.06109, 4.06992, 2.7162599999999997 ], [ 5.10062, 1.3239499999999995, 3.78166 ], [ 5.39387, 1.0307, 1.39898 ], [ 2.9718799999999996, 4.06992, -3.47989 ], [ 4.06992, 2.9718799999999996, 3.4798899999999993 ], [ 2.74597, 5.10062, 1.191339999999999 ], [ 5.10062, 2.7459700000000007, -1.1913400000000012 ], [ 0, 0, 0 ], [ 7.463795066296297e-17, -7.463795066296297e-17, 5.18064 ], [ 2.9969604505930996e-16, 4.069919999999999, 2.5903199999999997 ], [ 4.069919999999999, 2.9969604505930996e-16, 2.5903199999999997 ] ]

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

[ "B", "B", "B", "B", "B", "B", "B", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Mg", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.7272727272727273, 0.09090909090909093 ]

[ [ 18.36016261, 0, 0 ], [ 0, 18.36016261, 0 ], [ 0, 0, 16.82806343 ] ]

-176.725

[ 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, -0.077326, 0.027171 ], [ -0.077326, 0, -0.027171 ], [ 0.077326, 0, 0.027171 ], [ 0, 0.077326, -0.027171 ], [ -0.077326, 0, 0.027171 ], [ 0, -0.077326, -0.027171 ], [ 0, 0.077326, 0.027171 ], [ 0.077326, 0, -0.027171 ], [ 0.045304, 0.040565, -0.031418 ], [ 0.040565, 0.045304, 0.031418 ], [ 0.028011, 0, -0.010492 ], [ 0, 0.028011, 0.010492 ], [ -0.040565, 0.045304, -0.031418 ], [ 0.045304, -0.040565, 0.031418 ], [ 0.006476, 0, -0.017238 ], [ 0, 0.006476, 0.017238 ], [ 0, -0.006476, -0.017238 ], [ -0.006476, 0, 0.017238 ], [ -0.045304, 0.040565, -0.031418 ], [ 0.040565, -0.045304, 0.031418 ], [ 0, -0.028011, -0.010492 ], [ -0.028011, 0, 0.010492 ], [ -0.045304, -0.040565, 0.031418 ], [ -0.040565, -0.045304, -0.031418 ], [ 0.045304, 0.040565, 0.031418 ], [ 0.040565, 0.045304, -0.031418 ], [ 0.028011, 0, 0.010492 ], [ 0, 0.028011, -0.010492 ], [ 0.045304, -0.040565, -0.031418 ], [ -0.040565, 0.045304, 0.031418 ], [ 0, 0.006476, -0.017238 ], [ 0.006476, 0, 0.017238 ], [ 0, -0.006476, 0.017238 ], [ -0.006476, 0, -0.017238 ], [ -0.045304, 0.040565, 0.031418 ], [ 0.040565, -0.045304, -0.031418 ], [ -0.028011, 0, -0.010492 ], [ 0, -0.028011, 0.010492 ], [ -0.040565, -0.045304, 0.031418 ], [ -0.045304, -0.040565, -0.031418 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

abfad8505a077769dacbe63b1e24f20b_141_Mg4B8H32

[ "F", "Sr", "Yb" ]

6

A4BC

F4SrYb

F4 Sr1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 3.818653785, 0, 0 ], [ 0, 3.818653785, 0 ], [ 0, 0, 5.467311361 ] ]

oqmd-6544411

[ [ 1.9093300000000004, 0, 1.26831 ], [ 0, 1.9093300000000004, 1.26831 ], [ 1.9093300000000004, 0, 4.199 ], [ 0, 1.9093300000000004, 4.199 ], [ 1.9093300000000004, 1.9093300000000004, 2.7336600000000004 ], [ 0, 0, 0 ] ]

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

[ "F", "F", "F", "F", "Sr", "Yb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 104.03378954, 0, 0 ], [ 0, 104.03378954, 0 ], [ 0, 0, 110.56544377 ] ]

-34.9309

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

[ [ 0, 0, 0.001547 ], [ 0, 0, 0.001547 ], [ 0, 0, -0.001547 ], [ 0, 0, -0.001547 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

25f739114fa8e3529af8fb9e8d555b27_123_Sr1Yb1F4

[ "Fe", "Sb", "Y" ]

4

A2BC

FeSb2Y

Fe1 Sb2 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.539073, 3.539073 ], [ 3.539073, 0, 3.539073 ], [ 3.539073, 3.539073, 0 ] ]

oqmd-3900659

[ [ 1.7695399999999992, 1.7695399999999992, 1.7695399999999992 ], [ 0, 0, 0 ], [ 5.30861, 5.30861, 5.30861 ], [ 3.5390799999999984, 3.5390799999999984, 3.5390799999999984 ] ]

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

[ "Fe", "Sb", "Sb", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 41.32842, 0, 0 ], [ 0, 41.32842, 0 ], [ 0, 0, 41.32842 ] ]

-22.5887

[ 0, 0, 0, 0 ]

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

1.86739

null

pbe

true

5ff3022225c5850f1a0958b8dcf2e6e6_216_Y1Fe1Sb2

[ "Ga", "Mn", "Nb" ]

4

A2BC

GaMn2Nb

Ga1 Mn2 Nb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.021153, 3.021153 ], [ 3.021153, 0, 3.021153 ], [ 3.021153, 3.021153, 0 ] ]

oqmd-2306928

[ [ 3.021150000000002, 3.021150000000002, 3.021150000000002 ], [ 0, 0, 0 ], [ 4.53173, 4.53173, 4.53173 ], [ 1.5105699999999973, 1.5105699999999973, 1.5105699999999973 ] ]

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

[ "Ga", "Mn", "Mn", "Nb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 79.7742, 0, 0 ], [ 0, 79.7742, 0 ], [ 0, 0, 79.7742 ] ]

-30.9501

[ -0.066, 1.462, 2.852, -0.272 ]

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

4.10875

null

pbe

false

bdc0fc1cee1da2cecc8d06c04de830b3_216_Mn2Nb1Ga1

[ "K", "Te", "Zr" ]

12

A3B2C

K2Te3Zr

K2 Te3 Zr1

3

[ 1, 1, 1 ]

3

[ [ 8.613682691, 0, 0 ], [ 0, 4.310234594, 0 ], [ -0.98838736, 0, 11.603295315 ] ]

oqmd-8996148

[ [ 2.1389899999999997, 3.23268, 0.19619 ], [ 3.25264, 1.07756, 4.09916 ], [ 4.372659999999999, 3.23268, 7.504130000000001 ], [ 5.486300000000001, 1.07756, 11.4071 ], [ 5.15052, 3.23268, 2.20983 ], [ 0.24783, 1.07756, 2.4 ], [ 6.49967, 1.07756, 5.67038 ], [ 1.12562, 3.23268, 5.93292 ], [ 7.377470000000001, 3.23268, 9.2033 ], [ 2.47477, 1.07756, 9.39347 ], [ 7.411879999999999, 3.23268, 3.79275 ], [ 0.21341000000000007, 1.07756, 7.81055 ] ]

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

[ "K", "K", "K", "K", "Te", "Te", "Te", "Te", "Te", "Te", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 1.77417039, 0, -0.30090641 ], [ 0, 1.62577613, 0 ], [ -0.30090641, 0, 1.08569452 ] ]

-52.4295

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

[ [ -0.003945, 0, 0.009379 ], [ 0.020709, 0, 0.0076 ], [ -0.020709, 0, -0.0076 ], [ 0.003945, 0, -0.009379 ], [ 0.00193, 0, 0.018291 ], [ 0.012652, 0, 0.00928 ], [ 0.01588, 0, -0.028243 ], [ -0.01588, 0, 0.028243 ], [ -0.012652, 0, -0.00928 ], [ -0.00193, 0, -0.018291 ], [ -0.001016, 0, 0.010883 ], [ 0.001016, 0, -0.010883 ] ]

-0.003972

null

pbe

true

3dc4c8303dbe33c63fab1172f6d5e6ce_11_K4Zr2Te6

[ "As", "Eu", "O", "Pm" ]

8

ABCD

AsEuOPm

As1 Eu1 O1 Pm1

4

[ 1, 1, 1 ]

3

[ [ 4.20470077, 0, 0 ], [ 0, 6.92145237, 0 ], [ 0, 0, 6.860277854 ] ]

oqmd-7128710

[ [ 0, 4.847090000000001, 2.37213 ], [ 0, 2.07437, 5.80227 ], [ 0, 0.93913, 2.91605 ], [ 0, 5.98233, 6.346190000000001 ], [ 2.10235, 1.89788, 2.58734 ], [ 2.10235, 5.023570000000001, 6.01748 ], [ 2.10235, 3.234970000000001, 0.7272600000000001 ], [ 2.10235, 3.686490000000001, 4.1574 ] ]

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

[ "As", "As", "Eu", "Eu", "O", "O", "Pm", "Pm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.6894259, 0, 0 ], [ 0, 8.36727099, 0 ], [ 0, 0, 14.84349823 ] ]

-49.8288

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

[ [ 0, 0.007274, 0.014865 ], [ 0, -0.007274, 0.014865 ], [ 0, 0.02513, -0.030718 ], [ 0, -0.02513, -0.030718 ], [ 0, -0.015236, 0.016972 ], [ 0, 0.015236, 0.016972 ], [ 0, 0.031056, -0.001119 ], [ 0, -0.031056, -0.001119 ] ]

0.000689

null

pbe

false

037a04e2c07b6d6fb12760ca68b0d3ce_26_Pm2Eu2As2O2

[ "In", "Li", "Zr" ]

4

A2BC

In2LiZr

In2 Li1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.491047747, 3.491047747 ], [ 3.491047747, 0, 3.491047747 ], [ 3.491047747, 3.491047747, 0 ] ]

oqmd-5276489

[ [ 0, 0, 0 ], [ 1.7455199999999989, 1.7455199999999989, 1.7455199999999989 ], [ 5.23657, 5.23657, 5.23657 ], [ 3.491050000000001, 3.491050000000001, 3.491050000000001 ] ]

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

[ "In", "In", "Li", "Zr" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 8.35616633, 0, 0 ], [ 0, 8.35616633, 0 ], [ 0, 0, 8.35616633 ] ]

-15.6015

[ 0.01, 0.032, 0.013, 0.444 ]

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

0.77959

null

pbe

true

2df980694ba65e4cb084dc3fcdc32347_216_Li1Zr1In2

[ "In", "Os", "W" ]

7

A3B2C2

In2Os3W2

In2 Os3 W2

3

[ 1, 1, 1 ]

3

[ [ -6.25654, 3.103426, 3.103426 ], [ -3.103426, 3.103426, 6.25654 ], [ -3.103426, 6.25654, 3.103426 ] ]

oqmd-3032283

[ [ -2.976179999999996, 2.9761799999999954, 2.9761799999999954 ], [ -9.425260000000003, 9.425260000000003, 9.42526 ], [ -4.668779999999999, 4.66878, 4.66878 ], [ -7.811820000000003, 7.811820000000002, 7.811819999999999 ], [ -10.95137, 10.95137, 10.95137 ], [ -0.03765000000000005, 0.037650000000000045, 0.037650000000000045 ], [ -6.192869999999999, 6.192869999999999, 6.192869999999999 ] ]

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

[ "In", "In", "Os", "Os", "Os", "W", "W" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]

[ [ -11.15083, 3.37216, 3.37216 ], [ 3.37216, -11.15083, -3.37216 ], [ 3.37216, -3.37216, -11.15083 ] ]

-62.4726

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

[ [ 0.004802, -0.004802, -0.004802 ], [ -0.03881, 0.03881, 0.03881 ], [ -0.068249, 0.068249, 0.068249 ], [ 0.004532, -0.004532, -0.004532 ], [ 0.020063, -0.020063, -0.020063 ], [ 0.121193, -0.121193, -0.121193 ], [ -0.043531, 0.043531, 0.043531 ] ]

-0.011149

null

pbe

true

8146168f912b8cb2b06a4950c471ee0e_160_In2Os3W2

[ "Mn", "Nb", "Pa" ]

3

ABC

MnNbPa

Mn1 Nb1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.095553273, 3.095553273 ], [ 3.095553273, 0, 3.095553273 ], [ 3.095553273, 3.095553273, 0 ] ]

oqmd-6934343

[ [ 0, 0, 0 ], [ 1.54778, 1.54778, 1.54778 ], [ 4.64333, 4.64333, 4.64333 ] ]

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

[ "Mn", "Nb", "Pa" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.0766499, 0, 0 ], [ 0, 11.0766499, 0 ], [ 0, 0, 11.0766499 ] ]

-27.6235

[ 0.009, -0.006, -0.001 ]

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

0.002175

null

pbe

false

da649bbd1bdc070e698990dddf6f26fd_216_Pa1Mn1Nb1

[ "B", "Cr", "Sc", "Y" ]

24

A8B2CD

B8Cr2ScY

B8 Cr2 Sc1 Y1

4

[ 1, 1, 1 ]

3

[ [ 5.861024114, 0, 0 ], [ 0, 3.377100229, 0 ], [ -0.064268879, 0, 11.314047339 ] ]

oqmd-6120012

[ [ 2.1255699999999997, 1.68855, 0.37498 ], [ 5.199090000000001, 1.68855, 0.53767 ], [ 1.63142, 1.68855, 2.12047 ], [ 5.71845, 1.68855, 2.21237 ], [ 2.75424, 1.68855, 3.49651 ], [ 4.585, 1.68855, 3.5917 ], [ 2.21724, 1.68855, 5.11731 ], [ 5.04875, 1.68855, 5.2987 ], [ 0.7480099999999998, 1.68855, 6.01534 ], [ 3.5795199999999996, 1.68855, 6.196740000000001 ], [ 1.21176, 1.68855, 7.72235 ], [ 3.0425099999999996, 1.68855, 7.817529999999999 ], [ 0.07830999999999999, 1.68855, 9.10167 ], [ 4.16533, 1.68855, 9.19358 ], [ 0.5976699999999999, 1.68855, 10.77638 ], [ 3.67119, 1.68855, 10.939069999999996 ], [ 0.7140499999999999, 0, 0.91707 ], [ 3.6291, 0, 4.76799 ], [ 2.16766, 0, 6.54606 ], [ 5.08271, 0, 10.396979999999996 ], [ 0.71325, 0, 3.975919999999999 ], [ 5.0835, 0, 7.33813 ], [ 3.655159999999999, 0, 1.72032 ], [ 2.1416, 0, 9.59372 ] ]

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

[ "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "Cr", "Cr", "Cr", "Cr", "Sc", "Sc", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.08333333333333333, 0.08333333333333333 ]

[ [ 11.01305513, 0, -0.2147206 ], [ 0, 9.73834362, 0 ], [ -0.2147206, 0, 9.84217666 ] ]

-186.5

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

[ [ -0.008258, 0, 0.001696 ], [ 0.012981, 0, -0.010686 ], [ 0.001484, 0, -0.027466 ], [ 0.0201, 0, -0.006396 ], [ 0.017935, 0, -0.010718 ], [ 0.00846, 0, 0.00574 ], [ 0.023648, 0, -0.016433 ], [ -0.015447, 0, -0.01723 ], [ 0.015447, 0, 0.01723 ], [ -0.023648, 0, 0.016433 ], [ -0.00846, 0, -0.00574 ], [ -0.017935, 0, 0.010718 ], [ -0.0201, 0, 0.006396 ], [ -0.001484, 0, 0.027466 ], [ -0.012981, 0, 0.010686 ], [ 0.008258, 0, -0.001696 ], [ 0.014931, 0, 0.009633 ], [ 0.011105, 0, 0.001297 ], [ -0.011105, 0, -0.001297 ], [ -0.014931, 0, -0.009633 ], [ -0.001323, 0, -0.004277 ], [ 0.001323, 0, 0.004277 ], [ 0.001435, 0, -0.009315 ], [ -0.001435, 0, 0.009315 ] ]

0.010911

null

pbe

false

af8ad7548ab3b1f79a105a885027c400_10_Y2Sc2Cr4B16

[ "Cs", "F", "Mo", "O" ]

10

A3B3C3D

Cs3F3MoO3

Cs3 F3 Mo1 O3

4

[ 1, 1, 1 ]

3

[ [ 3.327140761, 1.920925614, 5.370311961 ], [ -3.327140761, 1.920925614, 5.370311961 ], [ 0, -3.841851228, 5.370311961 ] ]

oqmd-5542678

[ [ -2.430321676848012e-17, -3.730976721520686e-17, 3.9763000000000073 ], [ 2.1067140976218707e-17, 3.065011248965266e-17, 7.935650000000002 ], [ 6.910664969903581e-17, -4.47464823322812e-17, 12.07453 ], [ 0.3981800000000013, 2.369119999999997, 9.30118 ], [ -2.2508099999999995, -0.8397300000000003, 9.301179999999995 ], [ 1.852630000000002, -1.5293899999999985, 9.30118 ], [ 4.244918957369024e-19, -6.20809796165263e-19, 0.041839999999999954 ], [ -1.7902899999999995, 1.464779999999998, 6.180209999999997 ], [ 2.16368, 0.8180499999999986, 6.180209999999996 ], [ -0.37339, -2.2828300000000006, 6.180210000000002 ] ]

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

[ "Cs", "Cs", "Cs", "F", "F", "F", "Mo", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.3, 0.3, 0.1, 0.3 ]

[ [ 35.55630135, -4e-8, 0 ], [ -4e-8, 35.55630135, 0 ], [ 0, 0, 33.65787671 ] ]

-58.0502

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

[ [ 0, 0, -0.023028 ], [ 0, 0, 0.024909 ], [ 0, 0, -0.106923 ], [ 0.003724, 0.021263, 0.023393 ], [ -0.020276, -0.007407, 0.023393 ], [ 0.016553, -0.013857, 0.023393 ], [ 0, 0, -0.103287 ], [ 0.043144, -0.030937, 0.04605 ], [ -0.048364, -0.021895, 0.04605 ], [ 0.00522, 0.052832, 0.04605 ] ]

0.000644

null

pbe

false

2e0a175856fde8e18879d84700d069cb_146_Cs3Mo1O3F3

[ "As", "Hf", "N", "Nb" ]

24

A4B3C3D2

As3Hf2N3Nb4

As3 Hf2 N3 Nb4

4

[ 1, 1, 1 ]

3

[ [ 5.018106829, -2.913960177, 0 ], [ 5.018106829, 2.913960177, 0 ], [ -3.314764955, 0, 12.005426732 ] ]

oqmd-9040927

[ [ 5.934409999999999, 0.5440699999999999, 2.9779599999999995 ], [ 4.189419999999999, -2.50996, 3.0013600000000005 ], [ 2.44442, 0.5440700000000002, 3.02475 ], [ 4.277029999999999, -0.5440699999999998, 8.98068 ], [ 2.53203, 2.5099600000000004, 9.00407 ], [ 0.7870399999999993, -0.54407, 9.02746 ], [ 4.13947, -0.5054700000000003, 1.18911 ], [ 4.239359999999999, -0.5054699999999996, 4.813610000000001 ], [ 2.48209, 0.5054700000000001, 7.19182 ], [ 2.58198, 0.5054700000000002, 10.81632 ], [ 2.509051631047439, -1.4569790528684528, 0 ], [ 4.25847, 1.33356, 0.0018400000000000005 ], [ 4.120359999999999, 1.33356, 6.000880000000001 ], [ 0.8516708569830808, 1.4569795023592256, 6.00271 ], [ 2.60108, -1.3335600000000003, 6.004550000000001 ], [ 2.4629799999999995, -1.33356, 12.003590000000004 ], [ 7.60381, -0.5340200000000005, 1.0743200000000002 ], [ 0.84772, -0.39654, 1.07841 ], [ 7.53111, -0.39654000000000017, 4.924300000000001 ], [ 0.7750200000000002, -0.5340200000000002, 4.928390000000001 ], [ 5.94643, 0.5340200000000004, 7.07703 ], [ -0.80966, 0.39654000000000017, 7.081130000000001 ], [ 5.873729999999999, 0.3965400000000001, 10.92701 ], [ -0.8823600000000003, 0.5340200000000002, 10.931110000000002 ] ]

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

[ "As", "As", "As", "As", "As", "As", "Hf", "Hf", "Hf", "Hf", "N", "N", "N", "N", "N", "N", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb" ]

2024-11-01 00:00:00

[ 0.25, 0.16666666666666666, 0.25, 0.3333333333333333 ]

[ [ 26.73213708, 0, 1.35182581 ], [ 0, 27.29070784, 0 ], [ 1.35182581, 0, 6.96568956 ] ]

-221.212

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

[ [ 0.015693, 0.019335, 0.007065 ], [ 0, -0.014139, 0 ], [ -0.015693, 0.019335, -0.007065 ], [ 0.015693, -0.019335, 0.007065 ], [ 0, 0.014139, 0 ], [ -0.015693, -0.019335, -0.007065 ], [ 0.001917, -0.002112, -0.012938 ], [ -0.001917, -0.002112, 0.012938 ], [ 0.001917, 0.002112, -0.012938 ], [ -0.001917, 0.002112, 0.012938 ], [ 0, 0, 0 ], [ 0.00209, 0.003676, -0.009571 ], [ -0.00209, 0.003676, 0.009571 ], [ 0, 0, 0 ], [ 0.00209, -0.003676, -0.009571 ], [ -0.00209, -0.003676, 0.009571 ], [ 0.012322, -0.001374, -0.029029 ], [ 0.006444, 0.006707, -0.037126 ], [ -0.006444, 0.006707, 0.037126 ], [ -0.012322, -0.001374, 0.029029 ], [ 0.012322, 0.001374, -0.029029 ], [ 0.006444, -0.006707, -0.037126 ], [ -0.006444, -0.006707, 0.037126 ], [ -0.012322, 0.001374, 0.029029 ] ]

0.003717

null

pbe

true

fbc155a9d9d03ccdf418f07f507a7b75_15_Hf4Nb8As6N6

[ "Ba", "Ga", "Pt", "Sr" ]

8

A4B2CD

BaGa4Pt2Sr

Ba1 Ga4 Pt2 Sr1

4

[ 1, 1, 1 ]

3

[ [ 7.427892135, 0, 0 ], [ 0, 2.153167689, 5.799264016 ], [ 0, -2.153167689, 5.799264016 ] ]

oqmd-6761735

[ [ 0, 6.181588511909023e-17, 10.953599999999998 ], [ 2.31865, -1.063642391175333e-17, 3.84698 ], [ 5.10924, -1.063642391175333e-17, 3.84698 ], [ 1.45475, -4.4990199971908595e-17, 7.73555 ], [ 5.97314, -4.4990199971908595e-17, 7.73555 ], [ 0, 1.0916680086589313e-17, 2.5368499999999994 ], [ 3.713950000000001, 1.3786651186787179e-17, 9.069 ], [ 3.713950000000001, -3.356414144521245e-18, 0.6696 ] ]

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

[ "Ba", "Ga", "Ga", "Ga", "Ga", "Pt", "Pt", "Sr" ]

2024-11-01 00:00:00

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 0.53634217, 0, 0 ], [ 0, -4.75491676, 0 ], [ 0, 0, 4.07477979 ] ]

-33.5059

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

[ [ 0, 0, 0.056368 ], [ 0.017369, 0, -0.119885 ], [ -0.017369, 0, -0.119885 ], [ 0.005278, 0, 0.116667 ], [ -0.005278, 0, 0.116667 ], [ 0, 0, 0.063814 ], [ 0, 0, -0.027749 ], [ 0, 0, -0.085997 ] ]

-0.000621

null

pbe

true

668c28d0815bf32874284b08a28fc9c5_38_Ba1Sr1Ga4Pt2

[ "C", "Cu", "Mn", "Tl" ]

8

A4B2CD

C2CuMn4Tl

C2 Cu1 Mn4 Tl1

4

[ 1, 1, 1 ]

3

[ [ 2.971389997, 0, 0 ], [ -1.485694999, 2.573299222, 0 ], [ 0, 0, 12.722872813 ] ]

oqmd-8929295

[ [ -2.279370028284642e-17, 1.7155299999999998, 3.0186200000000007 ], [ -2.279370028284642e-17, 1.7155299999999998, 9.70425 ], [ 0, 0, 0 ], [ 1.4856899999999995, 0.8577699999999999, 2.0124 ], [ 0, 0, 4.01804 ], [ 0, 0, 8.704830000000001 ], [ 1.4856899999999995, 0.8577699999999999, 10.71047 ], [ 1.4856899999999995, 0.8577699999999999, 6.361440000000001 ] ]

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

[ "C", "C", "Cu", "Mn", "Mn", "Mn", "Mn", "Tl" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 5.72177879, 0, 0 ], [ 0, 5.72177879, 0 ], [ 0, 0, 2.57181442 ] ]

-59.3759

[ -0.177, -0.177, 0.131, 2.47, 2.248, 2.25, 2.468, -0.053 ]

[ [ 0, 0, 0.004167 ], [ 0, 0, -0.004167 ], [ 0, 0, 0 ], [ 0, 0, 0.096426 ], [ 0, 0, -0.053387 ], [ 0, 0, 0.053387 ], [ 0, 0, -0.096426 ], [ 0, 0, 0 ] ]

9.18741

null

pbe

false

7d7d1a1c7f839453329f2384a3a2260c_187_Mn4Tl1Cu1C2

[ "Er", "Ho", "Ir", "Ni", "Sn" ]

9

A3B2C2DE

ErHo2Ir2NiSn3

Er1 Ho2 Ir2 Ni1 Sn3

5

[ 1, 1, 1 ]

3

[ [ 3.701246709, 0, 0 ], [ 0, 6.563525882, 3.804831639 ], [ 0, -6.563525882, 3.804831639 ] ]

oqmd-6915576

[ [ 0, -8.068871465832104e-17, 4.50058 ], [ 0, 2.6834800000000003, 1.5563900000000004 ], [ 0, -2.6834800000000003, 1.5563900000000004 ], [ 1.85062, 2.1672599999999993, 3.81029 ], [ 1.85062, -2.1672599999999997, 3.8102900000000006 ], [ 0, -3.1295267910874574e-16, 7.601359999999999 ], [ 1.85062, -2.255299031175921e-17, 1.96155 ], [ 1.85062, 1.6758299999999986, 6.62572 ], [ 1.85062, -1.675829999999999, 6.62572 ] ]

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

[ "Er", "Ho", "Ho", "Ir", "Ir", "Ni", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.2222222222222222, 0.1111111111111111, 0.3333333333333333 ]

[ [ 12.60907692, 0, 0 ], [ 0, 0.73412305, 0 ], [ 0, 0, -3.94626886 ] ]

-56.2054

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

[ [ 0, 0, 0.153935 ], [ 0, -0.139804, -0.09129 ], [ 0, 0.139804, -0.09129 ], [ 0, 0.122576, -0.028091 ], [ 0, -0.122576, -0.028091 ], [ 0, 0, 0.051995 ], [ 0, 0, -0.181307 ], [ 0, 0.003614, 0.107068 ], [ 0, -0.003614, 0.107068 ] ]

-0.000456

null

pbe

true

b441624ea5ecc5fc1493af0c1fb8ea01_38_Ho2Er1Ni1Sn3Ir2

[ "Co", "Mg", "O", "Se" ]

8

ABCD

CoMgOSe

Co1 Mg1 O1 Se1

4

[ 1, 1, 1 ]

3

[ [ 3.53543, 0, 0 ], [ -1.767715, 3.06182, 0 ], [ 0, 0, 11.640934 ] ]

oqmd-3276208

[ [ 0, 0, 5.696500000000004 ], [ 0, 0, 11.51696 ], [ -7.4555738740379e-17, 2.041159999999999, 3.219989999999996 ], [ 1.7677100000000017, 1.0206499999999996, 9.040470000000004 ], [ 0, 0, 3.785459999999998 ], [ 0, 0, 9.605940000000004 ], [ 1.7677099999999994, 1.0206399999999989, 1.1238599999999996 ], [ -1.3814393685849061e-17, 2.041180000000001, 6.944319999999996 ] ]

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

[ "Co", "Co", "Mg", "Mg", "O", "O", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 23.25578, 0, 0 ], [ 0, 23.19468, 0 ], [ 0, 0, 27.96439 ] ]

-39.4609

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

[ [ 0, -0.000085, 0.018458 ], [ 0, 0.000085, 0.018458 ], [ 0, 0.000127, 0.013537 ], [ 0, -0.000127, 0.013537 ], [ 0, -0.000264, -0.059059 ], [ 0, 0.000264, -0.059059 ], [ 0, -0.000146, 0.027065 ], [ 0, 0.000146, 0.027065 ] ]

5.95503

null

pbe

true

1f94806a7aabfcbfd2f0648c1c59a187_186_Mg2Co2Se2O2

[ "K", "Zn" ]

8

A3B

KZn3

K1 Zn3

2

[ 1, 1, 1 ]

3

[ [ 5.782594, -3.338865, 0 ], [ -0.000245, 6.677307, 0 ], [ 0, 0, 4.730811 ] ]

oqmd-2463218

[ [ 0, 0, 0 ], [ 1.9274499999999977, 3.3384400000000016, 2.3654100000000016 ], [ 3.0702200000000013, -1.3595700000000004, 0 ], [ 3.0702199999999986, 1.3591100000000045, 0 ], [ 5.4246599999999985, -0.00022999999999706269, 0 ], [ 2.2853999999999988, -0.00021999999999634576, 2.3654100000000016 ], [ 4.639839999999998, -1.3595599999999968, 2.3654100000000016 ], [ 4.639840000000001, 1.3591200000000012, 2.3654100000000016 ] ]

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

[ "K", "K", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ 38.6815, -0.16245, 0 ], [ -0.16245, 38.8691, 0 ], [ 0, 0, 2.50959 ] ]

-8.34271

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

[ [ -0.000724, 0.001255, 0 ], [ 0.000724, -0.001255, 0 ], [ 0.008807, 0.019066, 0 ], [ 0.011979, -0.020749, 0 ], [ -0.020915, 0.001906, 0 ], [ 0.020915, -0.001906, 0 ], [ -0.011979, 0.020749, 0 ], [ -0.008807, -0.019066, 0 ] ]

null

pbe

true

ecef37101214ddc794464b0965a756b4_194_K2Zn6

[ "Au", "Pb", "Sm" ]

10

A2B2C

Au2PbSm2

Au2 Pb1 Sm2

3

[ 1, 1, 1 ]

3

[ [ 8.167044704, 0, 0 ], [ 0, 8.167044704, 0 ], [ 0, 0, 3.835956199 ] ]

oqmd-7760298

[ [ 5.10524, 1.02172, 0 ], [ 1.02172, 3.0618, 0 ], [ 7.14533, 5.10524, 0 ], [ 3.0618, 7.14533, 0 ], [ 0, 0, 0 ], [ 4.08352, 4.08352, 0 ], [ 2.69457, 1.38895, 1.91798 ], [ 6.77809, 2.69457, 1.91798 ], [ 1.38895, 5.47247, 1.91798 ], [ 5.47247, 6.77809, 1.91798 ] ]

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

[ "Au", "Au", "Au", "Au", "Pb", "Pb", "Sm", "Sm", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 3.63503223, 0, 0 ], [ 0, 3.63503223, 0 ], [ 0, 0, 8.71327025 ] ]

-47.0365

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

[ [ 0.010359, 0.010359, 0 ], [ 0.010359, -0.010359, 0 ], [ -0.010359, 0.010359, 0 ], [ -0.010359, -0.010359, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.01558, 0.01558, 0 ], [ -0.01558, -0.01558, 0 ], [ 0.01558, 0.01558, 0 ], [ 0.01558, -0.01558, 0 ] ]

0.00007

null

pbe

true

f089ff5c4343fbf69b90d94b2c039acc_127_Sm4Pb2Au4

[ "Ag", "Ca", "Eu", "Se", "Te" ]

12

A2BCDE

AgCaEuSeTe2

Ag1 Ca1 Eu1 Se1 Te2

5

[ 1, 1, 1 ]

3

[ [ 2.137979484, -7.237303166, 0 ], [ 2.137979484, 7.237303166, 0 ], [ 0, 0, 11.044455809 ] ]

oqmd-7547350

[ [ 2.1379800000000007, -6.90535, 2.76111 ], [ 2.13798, 6.90535, 8.28334 ], [ 2.13798, 3.90636, 2.76111 ], [ 2.13798, -3.9063599999999994, 8.28334 ], [ 2.13798, 2.1582564979853382e-16, 0 ], [ 2.13798, 2.1582564979853382e-16, 5.522230000000001 ], [ 2.13798, -1.261900000000001, 2.76111 ], [ 2.13798, 1.261900000000001, 8.28334 ], [ 2.1379800000000007, -4.8837, 0.8182500000000001 ], [ 2.1379800000000007, -4.8837, 4.70398 ], [ 2.1379800000000007, 4.883700000000001, 6.34048 ], [ 2.1379800000000007, 4.883700000000001, 10.2262 ] ]

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 6.38826969, 0, 0 ], [ 0, 3.6356374, 0 ], [ 0, 0, 6.631817 ] ]

-46.8626

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

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0.030554

null

pbe

false

09e568320102b2d98a6c013c6ee1300a_63_Ca2Eu2Ag2Te4Se2

[ "Ba", "Eu", "Gd", "O", "Sb" ]

10

A6BCDE

BaEuGdO6Sb

Ba1 Eu1 Gd1 Sb1 O6

5

[ 1, 1, 1 ]

3

[ [ 0, 4.25718375, 4.25718375 ], [ 4.25718375, 0, 4.25718375 ], [ 4.25718375, 4.25718375, 0 ] ]

agm005258261

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[ "Ba", "Eu", "Gd", "Sb", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.1, 0.6, 0.1 ]

[ [ 0.8619929, 0, 0 ], [ 0, 0.8619929, 0 ], [ 0, 0, 0.8619929 ] ]

-85.92926

[ 0.001, 6.891, -6.888, -0.003, -0.011, -0.011, -0.011, -0.011, -0.011, -0.011 ]

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0.000016

-0.873476

pbe

true

880cae711dd6259523d5e5eacc51a53f_216_Ba1Eu1Gd1Sb1O6

[ "Ga", "Ho", "La" ]

12

A6B5C

Ga6HoLa5

La5 Ho1 Ga6

3

[ 1, 1, 1 ]

3

[ [ 5.00508068, -0.02999274, 1.66096751 ], [ 0.04029515, 7.46296601, 0.01342524 ], [ -0.02179969, -0.01494319, 8.37347685 ] ]

agm006101312

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

[ "Ho", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "La", "La", "La", "La", "La" ]

2023-11-16 06:57:59

[ 0.5, 0.08333333333333333, 0.4166666666666667 ]

[ [ 1.5492587, -0.00024544, 0.01492006 ], [ -0.00024533, 1.5408045, -0.00010713 ], [ 0.01491992, -0.00010715, 1.5948564 ] ]

-54.1734

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-0.000018

7.400821

pbe

true

4e904fcfee704d70922d476c04188ba6_10_La5Ho1Ga6

[ "Ga", "Ir", "Pb" ]

5

A3BC

GaIrPb3

Ga1 Ir1 Pb3

3

[ 1, 1, 1 ]

3

[ [ 5.34309184, 0, 0 ], [ 0, 5.34309184, 0 ], [ 0, 0, 5.34309184 ] ]

agm002481147

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

[ "Pb", "Pb", "Pb", "Ir", "Ga" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 4.074438, 0, 0 ], [ 0, 4.074438, 0 ], [ 0, 0, 4.074438 ] ]

-21.212122

[ 0, 0, 0, 0, 0 ]

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

0

2.778235

pbe

true

73015b7ccee479c1deffe1bb9c666b36_221_Ga1Ir1Pb3

[ "Be", "Pu", "Re", "Si" ]

10

A4B3C2D

Be4Pu2ReSi3

Pu2 Be4 Re1 Si3

4

[ 1, 1, 1 ]

3

[ [ 3.86199072, 0, 0 ], [ 0, 3.86199072, 0 ], [ 0, 0, 9.66895593 ] ]

agm004522737

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

[ "Pu", "Pu", "Be", "Be", "Be", "Be", "Re", "Si", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.1, 0.3 ]

[ [ -0.3198755, 0, 0 ], [ 0, -0.3198755, 0 ], [ 0, 0, -0.63480604 ] ]

-74.63723

[ -5.039, -5.039, 0.005, 0.005, -0.006, -0.006, 0.499, 0.044, 0.059, 0.059 ]

[ [ 0, 0, 0.00164602 ], [ 0, 0, -0.00164602 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00460146 ], [ 0, 0, -0.00460146 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00203918 ], [ 0, 0, 0.00203918 ] ]

-10.035866

15.625705

pbe

true

bf30647da09d69d734eb8dddb7a6b1f2_115_Pu2Be4Re1Si3

[ "Ce", "Nd" ]

6

A2B

Ce2Nd

Ce4 Nd2

2

[ 1, 1, 1 ]

3

[ [ 5.71472363, 0, 0 ], [ 0, 4.13957393, 0 ], [ 0, 0, 20.90040489 ] ]

agm2000123556

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

[ "Nd", "Nd", "Ce", "Ce", "Ce", "Ce" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 1.0614432, 0, 0 ], [ 0, 1.0979153, 0 ], [ 0, 0, -0.40906954 ] ]

-29.115912

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

[ [ 0, 0, -0.00227247 ], [ 0, 0, 0.00227247 ], [ 0.00177193, 0.00020284, 0.00143964 ], [ 0.00177193, -0.00020284, -0.00143964 ], [ -0.00177193, -0.00020284, 0.00143964 ], [ -0.00177193, 0.00020284, -0.00143964 ] ]

0

16.729975

pbe

true

2ef94ee30ab626299d425bd81413dd32_18_Ce4Nd2

[ "Nb", "Ru", "Ta" ]

5

A3BC

NbRuTa3

Ta3 Nb1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 4.75926167, 0, 0 ], [ 0, 4.75926167, 0 ], [ 0, 0, 4.75926167 ] ]

agm002551993

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

[ "Ru", "Nb", "Ta", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 6.2654324, 0, 0 ], [ 0, 6.2654324, 0 ], [ 0, 0, 6.2654324 ] ]

-49.098111

[ 0, 0.001, 0, 0, 0 ]

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

0.001129

9.962092

pbe

true

a41883935b6374bc1f6d7cb87297b6bc_221_Ta3Nb1Ru1

[ "Cs", "Fe", "O", "Pu" ]

10

A6B2CD

Cs2FeO6Pu

Cs2 Pu1 Fe1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.48254655, 0, 0 ], [ 0, 6.62768073, 0 ], [ 0, -3.31384037, 5.73973988 ] ]

agm004924238

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

[ "Cs", "Cs", "Pu", "Fe", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.6, 0.1 ]

[ [ 0.6328254, 0, 0 ], [ 0, 0.811394, 0 ], [ 0, 0, 0.811394 ] ]

-70.385242

[ 0, 0, 1.53, 4.215, 0.028, 0.028, 0.028, 0.028, 0.028, 0.028 ]

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5.999949

-0.142543

pbe

true

74944e5a9825205fbba893874bba618c_164_Cs2Pu1Fe1O6

[ "Cu", "S", "Tl", "Yb" ]

12

A3BCD

CuS3TlYb

Cu1 S3 Tl1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 1.892470601, -6.737030342, 0 ], [ 1.892470601, 6.737030342, 0 ], [ 0, 0, 10.539414795 ] ]

oqmd-8898923

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

[ "Cu", "Cu", "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 8.15303638, 0, 0 ], [ 0, 8.53365588, 0 ], [ 0, 0, 9.55533252 ] ]

-48.8479

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

[ [ 0, 0.052158, 0 ], [ 0, -0.052158, 0 ], [ 0, -0.058679, -0.023344 ], [ 0, 0.035182, 0 ], [ 0, -0.058679, 0.023344 ], [ 0, 0.058679, -0.023344 ], [ 0, -0.035182, 0 ], [ 0, 0.058679, 0.023344 ], [ 0, 0.016272, 0 ], [ 0, -0.016272, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

c22e47e9a11ddee8b9e11968c675c73f_63_Yb2Tl2Cu2S6

[ "K", "Mo", "Na", "O", "V" ]

40

A12B3C2D2E

KMo2Na3O12V2

K2 Na6 V4 Mo4 O24

5

[ 1, 1, 1 ]

3

[ [ 7.78723803, 0.00011231, 0 ], [ -0.0137853, 7.78722583, 0 ], [ 0, 0, 7.88179222 ] ]

agm003247102

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

[ "K", "K", "Na", "Na", "Na", "Na", "Na", "Na", "V", "V", "V", "V", "Mo", "Mo", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.05, 0.1, 0.15, 0.6, 0.1 ]

[ [ 1.1067289, 0.01373446, 0 ], [ 0.01373446, 1.1067779, 0 ], [ 0, 0, 1.3439873 ] ]

-259.52202

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3.999388

0.229554

pbe

true

92e2f3da2bcd989645235d8eb257ff03_35_K2Na6V4Mo4O24

[ "Co", "Ti" ]

18

A7B2

Co7Ti2

Ti4 Co14

2

[ 1, 1, 1 ]

3

[ [ 4.66899706, 0, 0 ], [ 2.33449853, 4.04347006, 0 ], [ 2.33449853, 1.34782335, 11.75164022 ] ]

agm003288911

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

[ "Ti", "Ti", "Ti", "Ti", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.7777777777777778, 0.2222222222222222 ]

[ [ 3.6378276, 0, 0 ], [ 0, 3.6378276, 0 ], [ 0, 0, 4.1938133 ] ]

-133.221682

[ -0.685, -0.685, -0.602, -0.602, 1.029, 1.295, 1.295, 1.281, 1.281, 1.468, 1.468, 1.468, 1.174, 1.174, 1.174, 1.174, 1.174, 1.174 ]

[ [ 0, 0, 0.00125107 ], [ 0, 0, -0.00125107 ], [ 0, 0, 0.00467004 ], [ 0, 0, -0.00467004 ], [ 0, 0, 0 ], [ 0, 0, -0.00867526 ], [ 0, 0, 0.00867526 ], [ 0, 0, 0.00589667 ], [ 0, 0, -0.00589667 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00372931, 0.00215312, 0.0044806 ], [ 0, -0.00430624, 0.0044806 ], [ -0.00372931, 0.00215312, 0.0044806 ], [ -0.00372931, -0.00215312, -0.0044806 ], [ 0, 0.00430624, -0.0044806 ], [ 0.00372931, -0.00215312, -0.0044806 ] ]

14.315045

24.961435

pbe

true

a55f0cc38a31a308146915991a4c6cc4_166_Ti4Co14

[ "Al", "Dy", "Pr" ]

12

A8B3C

Al8DyPr3

Pr3 Dy1 Al8

3

[ 1, 1, 1 ]

3

[ [ 5.67327934, 0, 0 ], [ 2.83663967, 4.91320403, 0 ], [ 2.83663967, 1.63773467, 9.2935442 ] ]

agm003587599

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

[ "Pr", "Pr", "Pr", "Dy", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.08333333333333333, 0.25 ]

[ [ 0.11074331, 0, 0 ], [ 0, 0.11074331, 0 ], [ 0, 0, 0.02293774 ] ]

-54.761285

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

[ [ 0, 0, 0.00442042 ], [ 0, 0, -0.00134979 ], [ 0, 0, -0.00076705 ], [ 0, 0, -0.00229899 ], [ -0.00057384, 0.00033131, -0.0002756 ], [ 0.00037331, -0.00021553, 0.00036261 ], [ 0.00057384, 0.00033131, -0.0002756 ], [ -0.00037331, -0.00021553, 0.00036261 ], [ 0, 0, -0.00101504 ], [ 0, 0, 0.00074943 ], [ 0, -0.00066262, -0.0002756 ], [ 0, 0.00043106, 0.00036261 ] ]

-0.00028

10.057385

pbe

true

8d74b77e7a39267e51fb4e20d7d50201_160_Pr3Dy1Al8

[ "Co", "Fe", "Rh", "Si" ]

4

ABCD

CoFeRhSi

Fe1 Co1 Si1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.1092596, 0, 0 ], [ 2.0546298, 3.55872321, 0 ], [ 2.0546298, 1.18624107, 3.35519642 ] ]

agm001307584

[ [ 0, 0, 0 ], [ 6.1638893999999995, 3.55872321, 2.516397315 ], [ 4.1092596, 2.37248214, 1.67759821 ], [ 2.0546298, 1.18624107, 0.838799105 ] ]

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

[ "Co", "Si", "Rh", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.091356, 0, 0 ], [ 0, 9.091356, 0 ], [ 0, 0, 9.091356 ] ]

-29.71479

[ 1.435, 0.016, 0.578, 2.905 ]

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

4.945009

4.223733

pbe

true

5d47cf7b6413bf5c245e7103024fd753_216_Fe1Co1Si1Rh1

[ "Bi", "Sc", "Th" ]

4

A2BC

BiScTh2

Th2 Sc1 Bi1

3

[ 1, 1, 1 ]

3

[ [ 5.11276851, 0, 0 ], [ 0, 4.7192463, 0 ], [ 0, 0, 4.7192463 ] ]

agm001223347

[ [ 2.556384255, 0, 0 ], [ 2.556384255, 2.35962315, 2.35962315 ], [ 0, 0, 2.35962315 ], [ 0, 2.35962315, 0 ] ]

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

[ "Sc", "Bi", "Th", "Th" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.5436425, 0, 0 ], [ 0, 1.3141047, 0 ], [ 0, 0, 1.3141047 ] ]

-26.16119

[ 0, 0, 0, 0 ]

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

-0.00001

4.01471

pbe

true

33cf0cc9bac48c7e9b4fa05d1eda1e7c_123_Th2Sc1Bi1

[ "Ca", "In", "Rh" ]

4

A2BC

Ca2InRh

Ca2 In1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 5.35947821, -0.00046481, 0 ], [ 1.30371242, 5.19849409, 0 ], [ -3.33159483, -2.59901426, 3.29690879 ] ]

agm003922963

[ [ 0, 0, 0 ], [ 0.6518564524999999, 2.599247235, 1.648454395 ], [ 2.6797393475, -0.00023221500000025763, 1.648454395 ], [ 3.331595315, 2.5990146399999996, 0 ] ]

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

[ "Ca", "Ca", "Rh", "In" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.3360705, -0.18116692, 6.6e-7 ], [ -0.18116692, 4.4269724, 5.2e-7 ], [ 6.6e-7, 5.2e-7, 4.568305 ] ]

-15.153369

[ 0, 0, 0, 0 ]

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

-0.000004

3.250198

pbe

true

4bda2047496cc56b4aa2699c6f3c4e2d_119_Ca2In1Rh1

[ "B", "Mg", "Y" ]

6

ABC

BMgY

Y2 Mg2 B2

3

[ 1, 1, 1 ]

3

[ [ 6.74963323, 0.04421298, 0.0150632 ], [ 0.73726776, 3.11929983, 0.00401622 ], [ -1.09078966, 0.24922111, 5.50902481 ] ]

agm003038638

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

[ "Y", "Y", "Mg", "Mg", "B", "B" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -1.2095808, 0.3034429, -0.15324172 ], [ 0.30344254, 0.50684595, -0.05310053 ], [ -0.15324286, -0.05310072, -1.5766202 ] ]

-29.933628

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

[ [ -0.01612051, 0.00175401, 0.00523199 ], [ -0.00810027, 0.00202182, 0.00844445 ], [ 0.01806184, -0.00104538, 0.00539011 ], [ -0.01200759, 0.00211252, -0.01873905 ], [ 0.03642733, -0.00304618, -0.01526984 ], [ -0.01826079, -0.00179679, 0.01494234 ] ]

0

5.526522

pbe

true

a29e26528961f0d5d567db6f646dc94f_8_Y2Mg2B2

[ "Bi", "Dy", "Ru" ]

4

A2BC

BiDy2Ru

Dy2 Bi1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 3.66676871, 0, 0 ], [ 1.83338436, 3.17551486, 0 ], [ 1.83338436, 1.05850495, 8.91671429 ] ]

agm001934526

[ [ 0, 0, 0 ], [ 3.666768715, 2.1170099049999997, 4.458357145 ], [ 1.8333861907319176, 1.0585060111573923, 1.8214018912697212 ], [ 5.5001512392680825, 3.175513798842607, 7.095312398730279 ] ]

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

[ "Ru", "Bi", "Dy", "Dy" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 1.6814868, 0, 0 ], [ 0, 1.6814868, 0 ], [ 0, 0, 1.420692 ] ]

-23.596293

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00966098 ], [ 0, 0, -0.00966098 ] ]

0.000294

4.234464

pbe

true

e99ea634eb12a82c1d8c7fed52d10c0e_166_Dy2Bi1Ru1

[ "Bi", "H", "N", "Tc" ]

5

A2BCD

BiHN2Tc

Tc1 Bi1 H1 N2

4

[ 1, 1, 1 ]

3

[ [ 4.03610808, 0, 0 ], [ 0, 3.61109914, 0 ], [ 0, 0, 4.03610808 ] ]

agm001449540

[ [ 0, 0, 0 ], [ 0, 0, 2.01805404 ], [ 2.01805404, 0, 0 ], [ 0, 1.80554957, 0 ], [ 2.01805404, 1.80554957, 2.01805404 ] ]

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

[ "H", "N", "N", "Bi", "Tc" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.18336573, 0, 0 ], [ 0, 2.5070295, 0 ], [ 0, 0, 0.18336573 ] ]

-23.942176

[ -0.001, 0.091, 0.109, -0.009, -0.057 ]

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

0.195238

6.585337

pbe

true

ad0ef25e3e0840f97596485e3b726c32_123_Tc1Bi1H1N2

[ "Fe", "Ni", "P", "Ti" ]

5

A2BCD

FeNi2PTi

Ti1 Fe1 Ni2 P1

4

[ 1, 1, 1 ]

3

[ [ 4.2734903, 0, 0 ], [ 0, 4.27848511, 0 ], [ 0, 0, 4.2734903 ] ]

agm001535715

[ [ 0, 0, 2.13674515 ], [ 2.13674515, 0, 0 ], [ 0, 0, 0 ], [ 2.13674515, 2.139242555, 2.13674515 ], [ 0, 2.139242555, 0 ] ]

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

[ "Ni", "Ni", "Fe", "P", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -1.9728829, 0, 0 ], [ 0, -2.7926128, 0 ], [ 0, 0, -1.9728829 ] ]

-29.548325

[ 0.662, 0.367, 1.444, 0.043, -0.386 ]

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

2.085833

5.085893

pbe

true

f28a9d64c97c1952767ade34a1aedf45_123_Ti1Fe1Ni2P1

[ "I", "O", "Pb", "Sb" ]

5

A2BCD

I2OPbSb

Sb1 Pb1 I2 O1

4

[ 1, 1, 1 ]

3

[ [ 6.23245876, 0, 0 ], [ 0, 6.23245876, 0 ], [ 0, 0, 6.10877356 ] ]

agm001712233

[ [ 0, 0, 0 ], [ 0, 3.11622938, 0 ], [ 3.11622938, 0, 0 ], [ 3.11622938, 3.11622938, 3.05438678 ], [ 0, 0, 3.05438678 ] ]

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

[ "Pb", "I", "I", "O", "Sb" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.12154092, 0, 0 ], [ 0, 0.12154092, 0 ], [ 0, 0, 0.13070866 ] ]

-12.057326

[ 0.031, 0.044, 0.044, 1.372, 0.634 ]

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

3.54453

10.911016

pbe

true

0ba3e1d9e83be6b488f00c60027c3df0_123_Sb1Pb1I2O1

[ "Ga", "S" ]

10

A3B2

Ga2S3

Ga4 S6

2

[ 1, 1, 1 ]

3

[ [ 2.45380171, -6.86553233, 0 ], [ 2.45380171, 6.86553233, 0 ], [ 0, 0, 7.436054 ] ]

agm003139898

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

[ "S", "S", "S", "S", "S", "S", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.4, 0.6 ]

[ [ 2.006653, 0, 0 ], [ 0, -1.0555023, 0 ], [ 0, 0, 0.89502454 ] ]

-37.612973

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

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0

0.176449

pbe

true

ae5447c36fbb5d1557f1c91684599055_63_Ga4S6

[ "As", "Ba", "Bi", "O" ]

12

A7B2C2D

AsBa7Bi2O2

Ba7 Bi2 As1 O2

4

[ 1, 1, 1 ]

3

[ [ 5.38738001, -0.00368015, 0.01517379 ], [ 0.00288902, 5.38738049, 0.01517379 ], [ 2.65407056, 2.65083626, 14.70350396 ] ]

agm004590804

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

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Bi", "Bi", "As", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5833333333333334, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.25966603, -0.01318612, -0.03371851 ], [ -0.01318612, 0.2596982, -0.03367742 ], [ -0.03371851, -0.03367742, 0.04835629 ] ]

-52.774182

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

[ [ 0, 0, 0 ], [ -0.00046595, -0.00046538, 0.00400998 ], [ 0.00046595, 0.00046538, -0.00400998 ], [ -0.00051562, 0.00091828, -0.00020543 ], [ 0.00091765, -0.00051674, -0.00020543 ], [ -0.00091765, 0.00051674, 0.00020543 ], [ 0.00051562, -0.00091828, 0.00020543 ], [ -0.00019218, -0.00019194, -0.00277765 ], [ 0.00019218, 0.00019194, 0.00277765 ], [ 0, 0, 0 ], [ -0.00049092, -0.00049032, 0.00178268 ], [ 0.00049092, 0.00049032, -0.00178268 ] ]

-0.000013

4.076678

pbe

true

e64b818083a29483479bdc5e4757af52_139_Ba7Bi2As1O2

[ "Al", "Dy", "Tc" ]

3

ABC

AlDyTc

Dy1 Al1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 3.42882327, 0, 0 ], [ 0, 3.42882327, 0 ], [ -1.71441163, -1.71441163, 4.92193872 ] ]

agm001842924

[ [ -1.4164011868283525e-8, -1.4164011868283525e-8, 2.93357849329741 ], [ 1.7144116541015475, 1.7144116541015475, 1.9268713322225999 ], [ 6.246410083629102e-11, 6.246410083629102e-11, 0.0614888944799904 ] ]

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

[ "Al", "Tc", "Dy" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.4398499, 0, 0 ], [ 0, 2.4398499, 0 ], [ 0, 0, 2.6318517 ] ]

-19.414821

[ 0, 0, 0 ]

[ [ 0, 0, -0.01119971 ], [ 0, 0, 0.00870023 ], [ 0, 0, 0.00249947 ] ]

-0.000057

2.842147

pbe

true

374d9e2b603aaaf8fd94e71240dbda26_107_Dy1Al1Tc1

[ "Cr", "Ir", "Te", "Zr" ]

5

A2BCD

CrIr2TeZr

Zr1 Cr1 Te1 Ir2

4

[ 1, 1, 1 ]

3

[ [ 4.53992953, 0, 0 ], [ 0, 4.86993217, 0 ], [ 0, 0, 4.53992953 ] ]

agm001469455

[ [ 0, 0, 0 ], [ 0, 0, 2.269964765 ], [ 2.269964765, 0, 0 ], [ 2.269964765, 2.434966085, 2.269964765 ], [ 0, 2.434966085, 0 ] ]

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

[ "Cr", "Ir", "Ir", "Te", "Zr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.4305075, 0, 0 ], [ 0, 4.311811, 0 ], [ 0, 0, 1.4305075 ] ]

-35.616931

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

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

-0

3.773832

pbe

true

746745f6cf7413f880249d5ebbe81e00_123_Zr1Cr1Te1Ir2

[ "Cs", "Mg", "Se", "Tc" ]

5

A2BCD

Cs2MgSeTc

Cs2 Mg1 Tc1 Se1

4

[ 1, 1, 1 ]

3

[ [ 7.07325555, 0, 0 ], [ 0, 5.10091299, 0 ], [ 0, 0, 7.07325555 ] ]

agm001598422

[ [ 0, 0, 3.536627775 ], [ 3.536627775, 0, 0 ], [ 0, 2.550456495, 0 ], [ 3.536627775, 2.550456495, 3.536627775 ], [ 0, 0, 0 ] ]

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

[ "Cs", "Cs", "Mg", "Tc", "Se" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.23258717, 0, 0 ], [ 0, -0.45732072, 0 ], [ 0, 0, 0.23258717 ] ]

-14.072374

[ 0, -0.002, 0.002, 3.349, -0.004 ]

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

3.880559

4.492352

pbe

true

e93f7c04681c447272a9b0059db07297_123_Cs2Mg1Tc1Se1

[ "Cu", "O", "Sr", "Ta" ]

20

A12B4C3D

Cu4O12SrTa3

Sr1 Ta3 Cu4 O12

4

[ 1, 1, 1 ]

3

[ [ 6.83787035, -0.16112241, -0.22384302 ], [ -1.8039149, 6.59759975, -0.22384302 ], [ -1.8039149, -2.30650778, 6.18534154 ] ]

agm004707540

[ [ 0, 0, 0 ], [ 3.0466374959543883, 2.803992871516412, -0.22384302000000003 ], [ 1.9873179540456123, -1.3653069442892536, 3.373571706733908 ], [ -1.8039149000000003, 2.6912836327728415, 2.5879268132660918 ], [ 5.29211614543127, -0.8108642054776608, 2.86882775 ], [ -2.06207559543127, 1.1521192717405044, 5.595947829546972 ], [ 1.615020275, 5.853699273737156, 0.14170767045302715 ], [ 1.6150202750000002, 2.0649847799999996, 2.86882775 ], [ 1.6150202749999998, 0.5264345124962426, 3.9762776079498794 ], [ 5.0535320963100725, 2.918620081341315, 0.31865365553057357 ], [ -1.8234915463100725, 4.7542376799271695, 2.86882775 ], [ 1.6150202750000002, -1.4779034212684856, 5.419001844469426 ], [ 0.18868660491195427, 5.899210616900854, 1.341237577019409 ], [ -0.6284479423798004, 0.03839747644244657, 6.019865908339454 ], [ 5.67995228004002, 0.7625644730385001, 1.947265842295372 ], [ 3.0413539450880456, 4.730651303037389, -0.28221040833945377 ], [ -2.4499117300400197, 2.525466336451163, 4.396417922980591 ], [ 3.8584884923798013, -1.5663815258703526, 3.7903896577046274 ], [ 3.1082435950577176, 2.4356882136446454, 1.7613778920501206 ], [ 0.12179695494228238, 3.232831613859111, 2.86882775 ] ]

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

[ "Sr", "Ta", "Ta", "Ta", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.05, 0.15 ]

[ [ 0.09710489, -0.02959454, -0.04111489 ], [ -0.02959454, 0.08241078, -0.05257001 ], [ -0.04111489, -0.05257001, 0.04721662 ] ]

-151.931876

[ 0, -0.003, -0.003, -0.003, 0.48, 0.48, 0.48, 0.484, 0.075, 0.118, 0.118, 0.118, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.075, 0.075 ]

[ [ 0, 0, 0 ], [ 0.00085114, -0.00066568, 0 ], [ -0.00085114, -0.0002113, 0.00063125 ], [ 0, 0.00087698, -0.00063125 ], [ 0.00091151, -0.00071289, 0 ], [ -0.00091151, -0.00022629, 0.00067602 ], [ 0, 0.00093918, -0.00067602 ], [ 0, 0, 0 ], [ 0, 0.00077687, -0.00055919 ], [ 0.00269291, 0.00066853, -0.0019972 ], [ -0.00269291, 0.00210612, 0 ], [ 0, -0.00277465, 0.0019972 ], [ -0.00024566, 0.00016936, 0.00098163 ], [ 0.00091045, -0.00002709, 0.00047219 ], [ 0.00022356, 0.00099359, 0.00012419 ], [ 0.00024566, -0.0008771, -0.00047219 ], [ -0.00022356, 0.00019762, -0.00098163 ], [ -0.00091045, -0.00045637, -0.00012419 ], [ -0.00075399, -0.00018718, 0.00055919 ], [ 0.00075399, -0.00058969, 0 ] ]

3.089091

8.154318

pbe

true

ac8c346b6090be6026bf30d217cecb6b_155_Sr1Ta3Cu4O12

[ "Ag", "Fe", "Ta" ]

4

A2BC

Ag2FeTa

Ta1 Fe1 Ag2

3

[ 1, 1, 1 ]

3

[ [ 2.956007, 0, 0 ], [ 0, 4.50780605, 0 ], [ 0, 0, 4.9472501 ] ]

agm004256904

[ [ 0, 0, 0 ], [ 1.4780035, 2.253903025, 0 ], [ 1.4780035, 0, 2.47362505 ], [ 0, 2.253903025, 2.47362505 ] ]

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

[ "Ag", "Ag", "Fe", "Ta" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.2879095, 0, 0 ], [ 0, 6.479074, 0 ], [ 0, 0, 6.216523 ] ]

-24.28173

[ 0.004, -0.009, 2.283, -0.298 ]

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

1.869746

3.328322

pbe

true

ad09e679f11b21633d933c9f672a74b1_47_Ta1Fe1Ag2

[ "Au", "Er", "Ru" ]

10

A5B4C

AuEr5Ru4

Er5 Ru4 Au1

3

[ 1, 1, 1 ]

3

[ [ 3.39365889, 0, 0 ], [ 0, 3.39365889, 0 ], [ 0, 0, 17.22895941 ] ]

agm003639441

[ [ 1.696829445, 1.696829445, 1.9551297367064309 ], [ 1.696829445, 1.696829445, 5.289147193927709 ], [ 1.696829445, 1.696829445, 8.614479705 ], [ 1.696829445, 1.696829445, 11.939812216072292 ], [ 1.696829445, 1.696829445, 15.273829673293571 ], [ 0, 0, 3.5189096905505055 ], [ 0, 0, 6.93161835240183 ], [ 0, 0, 10.297341057598173 ], [ 0, 0, 13.710049719449497 ], [ 0, 0, 0 ] ]

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

[ "Er", "Er", "Er", "Er", "Er", "Ru", "Ru", "Ru", "Ru", "Au" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ 3.3440142, 0, 0 ], [ 0, 3.3440142, 0 ], [ 0, 0, 3.4046962 ] ]

-68.456137

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

[ [ 0, 0, 0.00148126 ], [ 0, 0, -0.00164248 ], [ 0, 0, 0 ], [ 0, 0, 0.00164248 ], [ 0, 0, -0.00148126 ], [ 0, 0, -0.00179001 ], [ 0, 0, 0.00922206 ], [ 0, 0, -0.00922206 ], [ 0, 0, 0.00179001 ], [ 0, 0, 0 ] ]

0

3.98357

pbe

true

0e5f0ab0835e98138e3ff000d4048e6c_123_Er5Ru4Au1

[ "Cr", "Na", "S", "Ta" ]

15

A8B3C3D

Cr3Na3S8Ta

Na3 Ta1 Cr3 S8

4

[ 1, 1, 1 ]

3

[ [ 7.00492393, 0, 0 ], [ -3.50246197, 6.06424881, -0.02318864 ], [ 0, -4.01984516, 6.72914184 ] ]

agm004694927

[ [ 0, 0, 0 ], [ -1.751230985, 3.032124405, -0.01159432 ], [ 1.75123098, 3.032124405, -0.01159432 ], [ 0, -2.00992258, 3.36457092 ], [ 3.502461965, -2.00992258, 3.36457092 ], [ 1.75123098, 1.0222018249999998, 3.3529766 ], [ -1.751230985, 1.0222018249999998, 3.3529766 ], [ 3.23473407667076e-8, 2.026984653421749, 2.0300952053694052 ], [ 3.5024619276526603, 0.017418996578250964, 4.675857994630594 ], [ 3.502458459936722, 1.9705556893932679, 1.970677456381408 ], [ 0.00000350006327919253, 0.0738479606067316, 4.735275743618592 ], [ 5.20577646567888, -0.9780969508512104, 1.9823799262723174 ], [ -1.70331450567888, 3.0225006008512096, 4.723573273727681 ], [ 1.7991474639804244, -0.9780969508512104, 1.9823799262723174 ], [ 1.7033144960195759, 3.0225006008512096, 4.723573273727681 ] ]

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

[ "Na", "Na", "Na", "Ta", "Cr", "Cr", "Cr", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.5333333333333333, 0.06666666666666667 ]

[ [ 1.7357901, 0, 0 ], [ 0, 1.7345563, -0.00047752 ], [ 0, -0.00047752, 1.7976635 ] ]

-91.734095

[ 0, 0, 0, -0.344, 2.737, 2.737, 2.737, -0.057, -0.057, -0.026, -0.026, -0.026, -0.026, -0.026, -0.026 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00001197, 0.00349557 ], [ 0, -0.00001197, -0.00349557 ], [ 0, 0.00197172, 0.00505106 ], [ 0, -0.00197172, -0.00505106 ], [ 0.00169317, -0.00095988, 0.00506227 ], [ -0.00169317, 0.00095988, -0.00506227 ], [ -0.00169317, -0.00095988, 0.00506227 ], [ 0.00169317, 0.00095988, -0.00506227 ] ]

8.032172

2.76332

pbe

true

fb17f4fdae34253cda300f691c36105e_166_Na3Ta1Cr3S8

[ "Dy", "Tb", "Th", "Y" ]

10

A2BCD

DyTb2ThY

Tb4 Dy2 Y2 Th2

4

[ 1, 1, 1 ]

3

[ [ 6.41190735, 0, 0 ], [ 0, 6.44590023, 0 ], [ 0, -3.22295011, 8.24874506 ] ]

agm004994614

[ [ 3.205953675, 1.594219575961297, 0 ], [ 0, 1.628730544038703, 8.24874506 ], [ 3.205953675, 1.628730544038703, 8.24874506 ], [ 0, 1.594219575961297, 0 ], [ 1.6029768375, 3.2229500843298147, 2.5724796179585385 ], [ 4.8089305125, 3.567018511107566e-8, 5.67626544204146 ], [ 4.8089305125, 3.2229468946665127, 4.316779292796634 ], [ 1.6029768375, 0.000003225333487244948, 3.9319657672033648 ], [ 1.6029768375, 3.2229501184351292, 5.667100343892745 ], [ 4.8089305125, 1.564871209598706e-9, 2.581644716107254 ] ]

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

[ "Tb", "Tb", "Tb", "Tb", "Dy", "Dy", "Y", "Y", "Th", "Th" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.43281513, 0, 0 ], [ 0, 0.42654052, 0 ], [ 0, 0, 0.41900808 ] ]

-51.551588

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

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-0.000007

12.328473

pbe

true

df521a7074aa5fc90a5ec255b9d791f8_63_Tb4Dy2Y2Th2

[ "Fe", "H", "Rh", "Si" ]

5

A2BCD

Fe2HRhSi

Fe2 Si1 H1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 3.5797381, 0, 0 ], [ 0, 3.5797381, 0 ], [ 0, 0, 4.00507989 ] ]

agm001640078

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

[ "H", "Si", "Rh", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 11.5286045, 0, 0 ], [ 0, 11.5286045, 0 ], [ 0, 0, 13.20427 ] ]

-34.1624

[ -0.019, -0.073, 0.063, 2.179, 2.179 ]

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

4.247442

2.852333

pbe

true

e0523941f4ca919e5ab3b93e446021fa_123_Fe2Si1H1Rh1

[ "Fe", "Ni", "P", "S" ]

10

A6B2CD

FeNiP2S6

Fe1 Ni1 P2 S6

4

[ 1, 1, 1 ]

3

[ [ 5.07632559, 2.9556888, 0.00875683 ], [ -5.07632559, 2.9556888, 0.00875683 ], [ 0, 1.87177568, 7.05976681 ] ]

agm005506957

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

[ "Fe", "Ni", "P", "P", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.2, 0.6 ]

[ [ -0.32057318, 0, 0 ], [ 0, -0.41623983, 0.01472621 ], [ 0, 0.0147262, -0.4216509 ] ]

-51.920675

[ 3.382, 1.23, 0.007, 0.007, 0.136, 0.136, 0.126, 0.129, 0.129, 0.126 ]

[ [ -0.00206105, 0, 0 ], [ 0.00196678, 0, 0 ], [ 0.00418537, -0.00059157, 0.00175822 ], [ 0.00418537, 0.00059157, -0.00175822 ], [ -0.00031066, -0.00133604, -0.00226977 ], [ -0.00031066, 0.00133604, 0.00226977 ], [ -0.00325617, -0.00011432, -0.00179169 ], [ -0.0005714, -0.00183877, 0.00107302 ], [ -0.0005714, 0.00183877, -0.00107302 ], [ -0.00325617, 0.00011432, 0.00179169 ] ]

6.022259

4.046906

pbe

true

39ee5ee89ea6e083e4e7fad2a2b5494b_5_Fe1Ni1P2S6

[ "Ga", "I", "Ni", "Pr" ]

12

A6B3C2D

GaI3Ni2Pr6

Pr6 Ga1 Ni2 I3

4

[ 1, 1, 1 ]

3

[ [ 7.29792093, 0.07745769, 0.01226401 ], [ -3.58009299, 6.3599201, 0.01226401 ], [ -1.22664473, -2.12392172, 8.01016679 ] ]

agm004647190

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

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Ga", "Ni", "Ni", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.25, 0.16666666666666666, 0.5 ]

[ [ -0.81573194, 0.02701182, -0.01576672 ], [ 0.02701182, -0.7845616, -0.02729991 ], [ -0.01576674, -0.02729994, -0.75446546 ] ]

-55.803397

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

[ [ -0.00138347, 0.00239913, -0.00681773 ], [ -0.00027759, -0.00048064, 0.00170632 ], [ 0.00138347, -0.00239913, 0.00681773 ], [ 0.00276944, 6.7e-7, -0.00681773 ], [ 0.00027759, 0.00048064, -0.00170632 ], [ -0.00276944, -6.7e-7, 0.00681773 ], [ 0, 0, 0 ], [ -0.00103372, 0.00059701, 0 ], [ 0.00103372, -0.00059701, 0 ], [ -0.00428519, 0.00247486, 0 ], [ 0.00428519, -0.00247486, 0 ], [ 0, 0, 0 ] ]

0.000209

14.219586

pbe

true

fa315df3e9dd23fab0ff2ed1b2f063bc_12_Pr6Ga1Ni2I3

[ "Hf", "Ni", "Sn", "Tc" ]

4

ABCD

HfNiSnTc

Hf1 Tc1 Ni1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 4.54493459, 0, 0 ], [ 2.27246729, 3.93602881, 0 ], [ 2.27246729, 1.3120096, 3.71092355 ] ]

agm001333814

[ [ 4.544934585, 2.6240192049999997, 1.855461775 ], [ 6.8174018775, 3.9360288075, 2.7831926625 ], [ 2.2724672925, 1.3120096024999999, 0.9277308875 ], [ 0, 0, 0 ] ]

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

[ "Ni", "Hf", "Sn", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.6106563, 0, 0 ], [ 0, -2.6106563, 0 ], [ 0, 0, -2.6106563 ] ]

-31.260348

[ 0.001, 0, 0, 0 ]

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

0.001104

3.735706

pbe

true

238637349b100aa539f0488bb7961b1b_216_Hf1Tc1Ni1Sn1

[ "Cl", "K" ]

8

AB

ClK

K4 Cl4

2

[ 1, 1, 1 ]

3

[ [ 10.18464807, 1e-8, 0 ], [ 2.6e-7, 10.18464757, 0 ], [ 0, 0, 15.00781505 ] ]

agm2000038571

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[{"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"]}]

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.06985335, 0, 0 ], [ 0, 0.06985334, 0 ], [ 0, 0, -0.07674186 ] ]

-25.535373

[ 0, 0, 0, 0, 0.083, 0.083, 0.083, 0.083 ]

[ [ -0.00029318, -0.00029318, 0.00317997 ], [ 0.00029318, 0.00029318, 0.00317997 ], [ 0.00029318, -0.00029318, 0.00317997 ], [ -0.00029318, 0.00029318, 0.00317997 ], [ 0.00026004, 0.00026004, -0.00317997 ], [ -0.00026004, -0.00026004, -0.00317997 ], [ -0.00026004, 0.00026004, -0.00317997 ], [ 0.00026004, -0.00026004, -0.00317997 ] ]

0.492298

0

pbe

true

adcebf66e8c859ff750e4f5f35986888_100_K4Cl4

[ "Cd", "Cr", "Mg" ]

4

A2BC

Cd2CrMg

Mg1 Cr1 Cd2

3

[ 1, 1, 1 ]

3

[ [ 5.14172388, 0.01059103, -0.03940577 ], [ 4.17537981, 3.00060662, -0.03940577 ], [ 0.96407968, 0.31158121, 5.27462439 ] ]

agm003785995

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

[ "Cd", "Cd", "Cr", "Mg" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 5.3727236, -0.06485954, 0.00435082 ], [ -0.06485954, 5.5524473, 0.00140614 ], [ 0.00435049, 0.00140603, 5.8130426 ] ]

-12.128732

[ -0.008, -0.008, 3.632, -0.023 ]

[ [ 0.00256075, 0.00082761, -0.00076037 ], [ -0.00256075, -0.00082761, 0.00076037 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.021661

1.954336

pbe

true

ea45807cdb900a76e89e50384f4304bb_12_Mg1Cr1Cd2

[ "Dy", "Ni", "Y" ]

12

A3B2C

Dy3Ni2Y

Dy6 Y2 Ni4

3

[ 1, 1, 1 ]

3

[ [ 3.8097731, 0, 0.76780833 ], [ 1.61239327, 7.89300262, 1.83521924 ], [ -0.00491814, -0.00922611, 9.8601247 ] ]

agm005606699

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

[ "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Y", "Y", "Ni", "Ni", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ -2.4485462, 0.00842906, -0.02695518 ], [ 0.00842909, -2.5144267, -0.0418237 ], [ -0.02695518, -0.04182353, -2.3202298 ] ]

-67.170478

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0

13.511249

pbe

true

1c1e3ae3f1512ed9218f1b36ca270714_12_Dy6Y2Ni4