LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "As", "Ni", "Pd", "Ti", "Zr" ]

11

A4B2C2D2E

As4Ni2Pd2TiZr2

As4 Ni2 Pd2 Ti1 Zr2

5

[ 1, 1, 1 ]

3

[ [ 6.460779551, 0, 0 ], [ 0, 3.85219366, 0 ], [ -0.076343223, 0, 7.538521891 ] ]

oqmd-6238987

[ [ 1.6852699999999996, 1.9261, 1.03037 ], [ 4.78157, 1.9261, 2.7394999999999996 ], [ 1.52132, 0, 4.59826 ], [ 4.89132, 0, 6.70566 ], [ 4.11843, 1.9261, 0.43964 ], [ 0.95954, 1.9261, 3.34459 ], [ 5.471970000000001, 0, 4.27801 ], [ 2.2834, 0, 7.06883 ], [ 2.98224, 0, 2.36864 ], [ 6.276559999999999, 0, 1.4367299999999998 ], [ 3.38317, 1.9261, 5.16944 ] ]

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

[ "As", "As", "As", "As", "Ni", "Ni", "Pd", "Pd", "Ti", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.18181818181818185, 0.18181818181818185, 0.09090909090909093, 0.18181818181818185 ]

[ [ 3.78362625, 0, -0.45442743 ], [ 0, 1.00915326, 0 ], [ -0.45442743, 0, 3.37104013 ] ]

-73.4757

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

[ [ 0.030955, 0, 0.049708 ], [ 0.046709, 0, 0.001931 ], [ 0.035884, 0, -0.025104 ], [ -0.050204, 0, 0.028655 ], [ -0.028271, 0, 0.008485 ], [ -0.014132, 0, -0.040136 ], [ -0.038519, 0, -0.012597 ], [ 0.046144, 0, 0.004203 ], [ -0.020599, 0, 0.00696 ], [ 0.002439, 0, -0.011336 ], [ -0.010406, 0, -0.010769 ] ]

-0.001353

null

pbe

false

e4447d2f346e829d801dc047b985d045_6_Zr2Ti1Ni2As4Pd2

[ "H", "O", "Ti" ]

9

A5B2C2

H2O5Ti2

H2 O5 Ti2

3

[ 1, 1, 1 ]

3

[ [ 6.037933748, -1.485281357, 0 ], [ 6.037933748, 1.485281357, 0 ], [ -0.622624741, 0, 4.732869699 ] ]

oqmd-5690702

[ [ 7.551390000000001, 1.3601682222325208e-17, 1.963319999999999 ], [ 3.901859999999994, 3.89841546908235e-17, 2.769550000000002 ], [ 0, 0, 0 ], [ 8.249970000000003, -2.3394501395647068e-17, 0.6901800000000011 ], [ 4.3658800000000015, -1.8502468028040753e-17, 1.839259999999998 ], [ 7.087359999999999, -4.064662216566561e-17, 2.8936099999999985 ], [ 3.2032800000000057, 5.762308362683925e-18, 4.04269 ], [ 10.33562, 6.475017757159031e-17, 0.5422399999999996 ], [ 1.1176200000000018, -2.24750721204381e-19, 4.190630000000001 ] ]

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

[ "H", "H", "O", "O", "O", "O", "O", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 78.61351088, 0, -3.33411235 ], [ 0, 55.27510704, 0 ], [ -3.33411235, 0, 60.03479683 ] ]

-67.1935

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

[ [ -0.033708, 0, -0.007826 ], [ 0.033708, 0, 0.007826 ], [ 0, 0, 0 ], [ 0.030788, 0, -0.038983 ], [ -0.039466, 0, 0.027175 ], [ 0.039466, 0, -0.027175 ], [ -0.030788, 0, 0.038983 ], [ -0.004219, 0, -0.022243 ], [ 0.004219, 0, 0.022243 ] ]

0.000811

null

pbe

false

6417bd2ce53b4e81bd6e93c3062e92fc_12_Ti2H2O5

[ "As", "Ce", "O", "Pa" ]

8

ABCD

AsCeOPa

As1 Ce1 O1 Pa1

4

[ 1, 1, 1 ]

3

[ [ 4.159200772, 0, 0 ], [ 0, 6.590982227, 0 ], [ 0, 0, 7.292200058 ] ]

oqmd-5471385

[ [ 0, 1.098090000000003, 2.263639999999998 ], [ 0, 5.4929, 5.9097399999999976 ], [ 0, 4.010500000000003, 3.159399999999999 ], [ 0, 2.5804899999999993, 6.8054999999999986 ], [ 2.079599999999999, 5.16088, 2.965929999999998 ], [ 2.079599999999999, 1.430110000000003, 6.612029999999997 ], [ 2.079599999999999, 6.152960000000001, 0.7554299999999986 ], [ 2.079599999999999, 0.4380300000000001, 4.4015299999999975 ] ]

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

[ "As", "As", "Ce", "Ce", "O", "O", "Pa", "Pa" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.06572008, 0, 0 ], [ 0, 3.97960529, 0 ], [ 0, 0, 27.38389008 ] ]

-58.8291

[ -0.012, -0.014, 0.073, 0.075, -0.008, -0.007, 1.108, 1.12 ]

[ [ 0, -0.011806, -0.018339 ], [ 0, 0.011806, -0.018339 ], [ 0, 0.034881, -0.026999 ], [ 0, -0.034881, -0.026999 ], [ 0, -0.039989, 0.094044 ], [ 0, 0.039989, 0.094044 ], [ 0, 0.099883, -0.048706 ], [ 0, -0.099883, -0.048706 ] ]

2.99809

null

pbe

false

e5a4375298bf46cb0a561c1c3ee3d55f_26_Ce2Pa2As2O2

[ "Mn", "Pd", "Ru", "Zn" ]

4

ABCD

MnPdRuZn

Mn1 Pd1 Ru1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.079123, 3.079123 ], [ 3.079123, 0, 3.079123 ], [ 3.079123, 3.079123, 0 ] ]

oqmd-2855145

[ [ 4.61868, 4.61868, 4.61868 ], [ 3.0791299999999997, 3.0791299999999997, 3.0791299999999997 ], [ 1.5395600000000025, 1.5395600000000025, 1.5395600000000025 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Pd", "Ru", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.14926, 0, 0 ], [ 0, 11.14926, 0 ], [ 0, 0, 11.14926 ] ]

-24.1545

[ 0, 0, 0, 0 ]

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

3.73103

null

pbe

false

973cbd424cc56c0de721bd04ab27e4ee_216_Mn1Zn1Pd1Ru1

[ "B", "Cr", "Mg", "Ni" ]

4

ABCD

BCrMgNi

B1 Cr1 Mg1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.83092, 2.83092 ], [ 2.83092, 0, 2.83092 ], [ 2.83092, 2.83092, 0 ] ]

oqmd-2132095

[ [ 0, 0, 0 ], [ 1.41546, 1.41546, 1.41546 ], [ 2.83092, 2.83092, 2.83092 ], [ 4.24638, 4.24638, 4.24638 ] ]

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

[ "B", "Cr", "Mg", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -29.51202, 0, 0 ], [ 0, -29.51202, 0 ], [ 0, 0, -29.51202 ] ]

-21.8119

[ -0.128, 3.024, 0.016, 0.017 ]

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

3.00209

null

pbe

false

195266910795b604850499fb19aa74ca_216_Mg1Cr1Ni1B1

[ "Bi", "N", "O", "Pr" ]

10

A2BCD

BiN2OPr

Bi1 N2 O1 Pr1

4

[ 1, 1, 1 ]

3

[ [ -4.302361404, 2.97263229, 2.948609933 ], [ 4.302361404, -2.97263229, 2.948609933 ], [ 4.302361404, 2.97263229, -2.948609933 ] ]

oqmd-8189602

[ [ -2.4451666437768004e-17, 3.283692078545078e-17, 1.6856199999999997 ], [ 4.30236, -2.6954584939420193e-16, 1.6856199999999997 ], [ 0.63489, 1.47795, 3.16503 ], [ 0.6348900000000001, 1.4946799999999998, 0.21642000000000003 ], [ 3.66747, 1.47795, 3.16503 ], [ 3.66747, 1.4946799999999996, 0.21641999999999972 ], [ 2.15118, -0.7152300000000001, 1.59103 ], [ 2.15118, 3.68786, -1.3575799999999996 ], [ -2.1511800000000005, 3.11809, 1.7119400000000002 ], [ 2.1511800000000005, 2.8271699999999997, 1.71194 ] ]

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

[ "Bi", "Bi", "N", "N", "N", "N", "O", "O", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 55.08744318, 0, 0 ], [ 0, 29.11980592, 0 ], [ 0, 0, 29.80114892 ] ]

-65.9195

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

[ [ 0, 0, 0.004155 ], [ 0, 0, 0.004155 ], [ -0.017698, -0.032785, 0.003767 ], [ -0.017698, 0.032785, 0.003767 ], [ 0.017698, -0.032785, 0.003767 ], [ 0.017698, 0.032785, 0.003767 ], [ 0, 0.026707, -0.023511 ], [ 0, -0.026707, -0.023511 ], [ 0, 0.030424, 0.011822 ], [ 0, -0.030424, 0.011822 ] ]

-0.001112

null

pbe

true

bb3c1d38a9b0b5cedfecd539327b6cd0_46_Pr2Bi2N4O2

[ "Ce", "Ga", "I", "La" ]

7

A3B2CD

Ce2GaI3La

Ce2 Ga1 I3 La1

4

[ 1, 1, 1 ]

3

[ [ 6.36775313, 0, 0 ], [ 0, 6.36775313, 0 ], [ 0, 0, 6.382852425 ] ]

oqmd-9618425

[ [ 3.18388, 0, 3.19143 ], [ 0, 3.18388, 3.19143 ], [ 3.18388, 3.18388, 3.19143 ], [ 3.18388, 0, 0 ], [ 0, 3.18388, 0 ], [ 0, 0, 3.19143 ], [ 3.18388, 3.18388, 0 ] ]

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

[ "Ce", "Ce", "Ga", "I", "I", "I", "La" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.14285714285714285, 0.42857142857142855, 0.14285714285714285 ]

[ [ 1.31278244, 0, 0 ], [ 0, 1.31278244, 0 ], [ 0, 0, 1.47988496 ] ]

-29.5201

[ 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 ] ]

0.000508

null

pbe

false

5394d87aa0af0e11eb61a706338b959e_123_La1Ce2Ga1I3

[ "N", "Na", "O", "Ti" ]

8

ABCD

NNaOTi

N1 Na1 O1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 4.285472152, 0, 0 ], [ 0, 4.285472152, 0 ], [ 0, 0, 4.255384402 ] ]

oqmd-9622837

[ [ 0, 2.142739999999999, 2.12483 ], [ 2.142739999999999, 0, 2.13055 ], [ 2.142739999999999, 0, 0.00313 ], [ 0, 2.142739999999999, 4.252249999999999 ], [ 0, 0, 0 ], [ 2.142739999999999, 2.142739999999999, 0 ], [ 0, 0, 2.12769 ], [ 2.142739999999999, 2.142739999999999, 2.12769 ] ]

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

[ "N", "N", "Na", "Na", "O", "O", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 51.52392515, 0, 0 ], [ 0, 51.52392515, 0 ], [ 0, 0, 43.82775283 ] ]

-55.8785

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

[ [ 0, 0, 0.016655 ], [ 0, 0, -0.016655 ], [ 0, 0, -0.01881 ], [ 0, 0, 0.01881 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000039

null

pbe

false

fd8736f8b8b615065cd293abe1a8916c_129_Na2Ti2N2O2

[ "Cs", "Mn", "U" ]

3

ABC

CsMnU

Cs1 Mn1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.331702884, 3.331702884 ], [ 3.331702884, 0, 3.331702884 ], [ 3.331702884, 3.331702884, 0 ] ]

oqmd-5643983

[ [ 0, 0, 0 ], [ 1.6658499999999976, 1.6658499999999976, 1.6658499999999976 ], [ 4.997549999999999, 4.997549999999999, 4.997549999999999 ] ]

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

[ "Cs", "Mn", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.26354711, 0, 0 ], [ 0, 1.26354711, 0 ], [ 0, 0, 1.26354711 ] ]

-13.4138

[ -0.089, -0.213, -2.19 ]

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

-2.85951

null

pbe

false

cb36fa017d0bafb79fe1db3647c4a395_216_Cs1U1Mn1

[ "Dy", "In", "Zn" ]

9

ABC

DyInZn

Dy1 In1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 8.418985274, 0, 0 ], [ -4.209492637, 7.291055121, 0 ], [ 0, 0, 3.521188806 ] ]

oqmd-5984263

[ [ 2.48182, 0, 0 ], [ -1.240910480637805, 2.14932, 0 ], [ 2.96858, 5.14174, 0 ], [ 4.209489999999999, 2.43035, 0 ], [ -5.452117409720168e-17, 4.8607, 0 ], [ 0, 0, 1.76059 ], [ 5.22403, 0, 1.76059 ], [ 1.5974799999999998, 2.76691, 1.76059 ], [ -2.612013446984497, 4.52414, 1.76059 ] ]

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

[ "Dy", "Dy", "Dy", "In", "In", "In", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 15.43001574, 0, 0 ], [ 0, 15.43001574, 0 ], [ 0, 0, 3.96983743 ] ]

-26.8907

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

[ [ -0.002284, 0, 0 ], [ 0.001142, -0.001978, 0 ], [ 0.001142, 0.001978, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.048765, 0, 0 ], [ -0.024382, -0.042232, 0 ], [ -0.024382, 0.042232, 0 ] ]

0.011763

null

pbe

true

85fec60a8267ebbb03ddb970afde9929_189_Dy3Zn3In3

[ "As", "Hf", "Ni", "Pd", "Ti" ]

11

A4B3C2DE

As4Hf2Ni3PdTi

As4 Hf2 Ni3 Pd1 Ti1

5

[ 1, 1, 1 ]

3

[ [ 6.365470036, 0, 0 ], [ 0, 3.816420022, 0 ], [ -0.087556334, 0, 7.285478155 ] ]

oqmd-6239978

[ [ 4.700759999999999, 0, 0.7389000000000001 ], [ 1.59712, 0, 2.71758 ], [ 4.817609999999999, 1.9082099999999995, 4.71422 ], [ 1.3880999999999997, 1.9082099999999995, 6.37265 ], [ 0.14683999999999997, 1.9082099999999995, 1.31252 ], [ 2.932329999999999, 0, 5.05123 ], [ 2.3041999999999994, 0, 0.44446 ], [ 0.90348, 1.9082099999999995, 4.05873 ], [ 3.82782, 1.9082099999999995, 6.911139999999999 ], [ 5.38944, 0, 3.23309 ], [ 3.37747, 1.9082099999999995, 2.30999 ] ]

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

[ "As", "As", "As", "As", "Hf", "Hf", "Ni", "Ni", "Ni", "Pd", "Ti" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.18181818181818185, 0.2727272727272727, 0.09090909090909093, 0.09090909090909093 ]

[ [ 12.42633092, 0, -1.46397433 ], [ 0, 11.29166675, 0 ], [ -1.46397433, 0, 10.75102057 ] ]

-76.1899

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

[ [ -0.037593, 0, 0.06179 ], [ -0.000477, 0, -0.025879 ], [ -0.006658, 0, 0.029823 ], [ -0.005047, 0, 0.002572 ], [ -0.012906, 0, -0.05867 ], [ 0.026645, 0, 0.01143 ], [ -0.017054, 0, -0.026434 ], [ 0.032391, 0, -0.043676 ], [ -0.046536, 0, 0.016609 ], [ 0.037626, 0, 0.021961 ], [ 0.029609, 0, 0.010473 ] ]

-0.002463

null

pbe

false

7b43f6ba58d1845102cbf41d6a394978_6_Hf2Ti1Ni3As4Pd1

[ "As", "O", "Pt" ]

8

A2BC

As2OPt

As2 O1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 3.276228763, 0, 0 ], [ 0, 5.931669923, 0 ], [ 0, 0, 7.01431554 ] ]

oqmd-7143194

[ [ 0, 5.694089999999999, 0.34734 ], [ 1.6381100000000002, 2.04927, 2.6836400000000005 ], [ 0, 0.23758, 3.8545 ], [ 1.6381100000000002, 3.8824, 6.190800000000001 ], [ 0, 4.87135, 1.92127 ], [ 0, 1.06032, 5.4284300000000005 ], [ 1.6381100000000002, 1.70421, 0.33653000000000005 ], [ 1.6381100000000002, 4.227459999999999, 3.843690000000001 ] ]

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

[ "As", "As", "As", "As", "O", "O", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 11.36915066, 0, 0 ], [ 0, 15.81180866, 0 ], [ 0, 0, 14.25083715 ] ]

-42.5137

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

[ [ 0, -0.025525, 0.044645 ], [ 0, 0.021702, -0.075994 ], [ 0, 0.025525, 0.044645 ], [ 0, -0.021702, -0.075994 ], [ 0, -0.008974, 0.010484 ], [ 0, 0.008974, 0.010484 ], [ 0, -0.008209, 0.020865 ], [ 0, 0.008209, 0.020865 ] ]

-0.002332

null

pbe

true

3c145df7cf89bff65e5b11d4433b4336_26_As4Pt2O2

[ "As", "In", "O", "Th" ]

8

ABCD

AsInOTh

As1 In1 O1 Th1

4

[ 1, 1, 1 ]

3

[ [ 6.020120584, 0, 0 ], [ 0, 6.020120584, 0 ], [ 0, 0, 5.098466772 ] ]

oqmd-5066473

[ [ 0, 3.010059999999999, 2.459560000000001 ], [ 3.010059999999999, 0, 2.638910000000001 ], [ 3.010059999999999, 0, 0.07687999999999989 ], [ 0, 3.010059999999999, 5.021589999999997 ], [ 0, 0, 0 ], [ 3.010059999999999, 3.010059999999999, 0 ], [ 0, 0, 2.549230000000002 ], [ 3.010059999999999, 3.010059999999999, 2.549230000000002 ] ]

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

[ "As", "As", "In", "In", "O", "O", "Th", "Th" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.04172804, 0, 0 ], [ 0, 14.04172804, 0 ], [ 0, 0, 8.0772439 ] ]

-47.2114

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

[ [ 0, 0, 0.040575 ], [ 0, 0, -0.040575 ], [ 0, 0, 0.00766 ], [ 0, 0, -0.00766 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00064

null

pbe

false

781303e96a6c831371e76ea6b1d692bc_129_Th2In2As2O2

[ "B", "Dy", "Er" ]

6

A4BC

B4DyEr

B4 Dy1 Er1

3

[ 1, 1, 1 ]

3

[ [ -1.64116162, 2.841865226, 3.828296239 ], [ 1.64116162, -2.841865226, 3.828296239 ], [ 1.64116162, 2.841865226, -3.828296239 ] ]

oqmd-5790612

[ [ 1.4187071452215498e-17, 1.89467, 1.9161200000000005 ], [ 1.64116, -0.9471999999999998, 1.91218 ], [ -8.794274087833105e-17, 3.789060000000001, 1.9161200000000007 ], [ 1.6411600000000002, 0.9471999999999998, 1.91218 ], [ -4.324892481656446e-17, -7.169251084714691e-17, 3.828300000000001 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "B", "B", "Dy", "Er" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 5.97631197, 0, 0 ], [ 0, 5.78186718, 0 ], [ 0, 0, 7.80619427 ] ]

-39.4242

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

[ [ 0, 0.011968, 0.007766 ], [ 0, 0.011968, -0.007766 ], [ 0, -0.011968, 0.007766 ], [ 0, -0.011968, -0.007766 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002806

null

pbe

true

759546e62ccbe8f49f76c94cb17cb4bd_71_Dy1Er1B4

[ "Rb", "S", "Tm", "Zn" ]

12

A3BCD

RbS3TmZn

Rb1 S3 Tm1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 1.96978, -7.476075, 0 ], [ 1.96978, 7.476075, 0 ], [ 0, 0, 10.402377 ] ]

oqmd-4598855

[ [ 1.96978, 3.649220000000001, 2.600599999999998 ], [ 1.96978, -3.6492200000000015, 7.80179 ], [ 1.96978, -1.754629999999997, 0.6255500000000004 ], [ 1.96978, -6.6059600000000005, 2.600599999999998 ], [ 1.96978, -1.754629999999997, 4.575640000000002 ], [ 1.9697800000000003, 1.7546299999999972, 5.826740000000004 ], [ 1.9697800000000003, 6.6059600000000005, 7.80179 ], [ 1.9697800000000003, 1.7546299999999972, 9.776830000000004 ], [ 0, 0, 0 ], [ 0, 0, 5.201190000000003 ], [ 1.96978, -0.5491399999999982, 2.600599999999998 ], [ 1.96978, 0.5491399999999982, 7.80179 ] ]

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

[ "Rb", "Rb", "S", "S", "S", "S", "S", "S", "Tm", "Tm", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 8.49185, 0, 0 ], [ 0, 2.76417, 0 ], [ 0, 0, 7.63047 ] ]

-56.347

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

[ [ 0, -0.020498, 0 ], [ 0, 0.020498, 0 ], [ 0, 0.01772, 0.002062 ], [ 0, -0.032171, 0 ], [ 0, 0.01772, -0.002062 ], [ 0, -0.01772, 0.002062 ], [ 0, 0.032171, 0 ], [ 0, -0.01772, -0.002062 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.030496, 0 ], [ 0, 0.030496, 0 ] ]

-0.02053

null

pbe

true

1f33d82d002b14c4703152af247ed397_63_Rb2Tm2Zn2S6

[ "Eu", "O", "Y" ]

9

A5B2C2

Eu2O5Y2

Eu2 O5 Y2

3

[ 1, 1, 1 ]

3

[ [ 8.608816, 0, 0 ], [ 0, 4.137288, 0 ], [ 0, 0, 4.137288 ] ]

oqmd-2049011

[ [ 2.0284100000000014, 2.06865, 2.06865 ], [ 6.580419999999999, 2.06865, 2.06865 ], [ 1.2933599999999992, 2.06865, 0 ], [ 7.315459999999999, 2.06865, 0 ], [ 1.2933599999999992, 0, 2.06865 ], [ 7.315459999999999, 0, 2.06865 ], [ 4.304400000000001, 2.06865, 2.06865 ], [ 0, 0, 0 ], [ 4.304400000000001, 0, 0 ] ]

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

[ "Eu", "Eu", "O", "O", "O", "O", "O", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 32.31091, 0, 0 ], [ 0, 30.90711, 0 ], [ 0, 0, 30.90711 ] ]

-63.0198

[ -0.003, -0.003, -0.014, -0.014, -0.022, -0.022, -0.003, 0.003, 0.03 ]

[ [ 0.017203, 0, 0 ], [ -0.017203, 0, 0 ], [ -0.004745, 0, 0 ], [ 0.004745, 0, 0 ], [ -0.004745, 0, 0 ], [ 0.004745, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.027182

null

pbe

false

2e4f39a808fddb79d8ebccbbea24062e_123_Eu2Y2O5

[ "Ba", "Ni", "P" ]

18

A5B3C

BaNi5P3

Ba1 Ni5 P3

3

[ 1, 1, 1 ]

3

[ [ 1.825997646, -5.961718045, 0 ], [ 1.825997646, 5.961718045, 0 ], [ 0, 0, 11.776118804 ] ]

oqmd-8165992

[ [ 1.8260000000000003, 3.99003, 2.94403 ], [ 1.8260000000000003, -3.99003, 8.83209 ], [ 0, 0, 0 ], [ 1.8260000000000003, -3.62402, 0.75762 ], [ 1.826, 0.60247, 1.70953 ], [ 1.826, 0.60247, 4.17853 ], [ 1.8260000000000003, -3.62402, 5.13044 ], [ 0, 0, 5.88806 ], [ 1.8260000000000003, 3.62402, 6.645679999999999 ], [ 1.8260000000000003, -0.6024699999999996, 7.59759 ], [ 1.8260000000000003, -0.6024699999999996, 10.06659 ], [ 1.8260000000000003, 3.62402, 11.0185 ], [ 1.8260000000000003, -1.4227199999999998, 0.38065 ], [ 1.8260000000000003, -4.644090000000001, 2.94403 ], [ 1.8260000000000003, -1.4227199999999998, 5.50741 ], [ 1.8260000000000003, 1.4227199999999995, 6.26871 ], [ 1.8260000000000003, 4.644090000000001, 8.83209 ], [ 1.8260000000000003, 1.4227199999999995, 11.39547 ] ]

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

[ "Ba", "Ba", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.5555555555555556, 0.3333333333333333 ]

[ [ 15.39641224, 0, 0 ], [ 0, 16.2712068, 0 ], [ 0, 0, 18.72709037 ] ]

-104.11

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

[ [ 0, 0.025417, 0 ], [ 0, -0.025417, 0 ], [ 0, 0, 0 ], [ 0, -0.00726, -0.005392 ], [ 0, 0.000803, -0.009214 ], [ 0, 0.000803, 0.009214 ], [ 0, -0.00726, 0.005392 ], [ 0, 0, 0 ], [ 0, 0.00726, -0.005392 ], [ 0, -0.000803, -0.009214 ], [ 0, -0.000803, 0.009214 ], [ 0, 0.00726, 0.005392 ], [ 0, 0.040422, -0.007042 ], [ 0, 0.065548, 0 ], [ 0, 0.040422, 0.007042 ], [ 0, -0.040422, -0.007042 ], [ 0, -0.065548, 0 ], [ 0, -0.040422, 0.007042 ] ]

0.019314

null

pbe

true

8de25cf88bb18fa8b5213af02f53a1ba_63_Ba2Ni10P6

[ "Al", "Fe", "Hf", "Ru" ]

4

ABCD

AlFeHfRu

Al1 Fe1 Hf1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.080113, 3.080113 ], [ 3.080113, 0, 3.080113 ], [ 3.080113, 3.080113, 0 ] ]

oqmd-2634103

[ [ 0, 0, 0 ], [ 4.620169999999998, 4.620169999999998, 4.620169999999998 ], [ 3.08011, 3.08011, 3.08011 ], [ 1.540059999999998, 1.540059999999998, 1.540059999999998 ] ]

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

[ "Al", "Fe", "Hf", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.63458, 0, 0 ], [ 0, -2.63458, 0 ], [ 0, 0, -2.63458 ] ]

-33.3716

[ 0, 0, 0, 0 ]

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

0.819702

null

pbe

false

c010af9e1f1d831f72c8e7ec1d33e78d_216_Hf1Al1Fe1Ru1

[ "Au", "Cr", "O", "P" ]

8

ABCD

AuCrOP

Au1 Cr1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.092799994, 0, 0 ], [ 0, 6.299887787, 0 ], [ 0, 0, 6.748394867 ] ]

oqmd-5147937

[ [ 0, 5.6346599999999984, 0.44022 ], [ 0, 0.665230000000002, 3.8144199999999966 ], [ 1.5464000000000004, 3.124860000000002, 0.1500500000000003 ], [ 1.5464000000000004, 3.1750299999999982, 3.5242500000000025 ], [ 1.5464000000000004, 2.351030000000003, 1.867620000000001 ], [ 1.5464000000000004, 3.948859999999997, 5.241819999999997 ], [ 0, 4.9015900000000014, 2.6303700000000023 ], [ 0, 1.398299999999998, 6.004569999999998 ] ]

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

[ "Au", "Au", "Cr", "Cr", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.03344272, 0, 0 ], [ 0, 14.69057255, 0 ], [ 0, 0, 13.73965723 ] ]

-44.6868

[ -0.06, -0.059, 3.284, 3.285, -0.241, -0.231, -0.133, -0.143 ]

[ [ 0, 0.043814, 0.082845 ], [ 0, -0.043814, 0.082845 ], [ 0, 0.016536, -0.031245 ], [ 0, -0.016536, -0.031245 ], [ 0, 0.047586, -0.037076 ], [ 0, -0.047586, -0.037076 ], [ 0, 0.007725, -0.014523 ], [ 0, -0.007725, -0.014523 ] ]

5.67414

null

pbe

false

4e47990a7a3fe9047064f94e3357948e_26_Cr2P2Au2O2

[ "Cs", "F", "Li", "Sr" ]

20

A6B2CD

Cs2F6LiSr

Cs2 F6 Li1 Sr1

4

[ 1, 1, 1 ]

3

[ [ 6.212438296, 0, 0 ], [ 0.997897574, 7.410226348, 0 ], [ 0.998847612, 0.299782816, 7.407412186 ] ]

oqmd-5793385

[ [ 2.1952400000000005, 3.62006, 1.1822800000000004 ], [ 5.301899999999999, 1.3257, 3.57046 ], [ 2.9087499999999995, 6.38367, 3.83669 ], [ 6.013259999999999, 4.0909, 6.22641 ], [ 6.262569999999999, 1.74093, 0.7512600000000001 ], [ 4.25463, 5.7297, 0.92507 ], [ 3.1567199999999995, 0.8215, 1.7093900000000002 ], [ 7.06011, 6.555140000000001, 1.71724 ], [ 5.75374, 3.67397, 2.26109 ], [ 2.64949, 2.40841, 3.5822200000000004 ], [ 5.56128, 5.301469999999999, 3.825590000000001 ], [ 2.45283, 4.03429, 5.143640000000001 ], [ 1.14907, 1.1546499999999995, 5.68976 ], [ 5.052139999999999, 6.889319999999999, 5.699110000000001 ], [ 3.95461, 1.9814799999999997, 6.48319 ], [ 1.94703, 5.96877, 6.65549 ], [ 5.657539999999999, 5.44232, 2.05044 ], [ 2.55176, 2.26741, 5.357590000000001 ], [ 2.5503799999999996, 7.27052, 0.14562 ], [ 5.658759999999998, 0.4399, 7.26156 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Li", "Li", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.1, 0.1 ]

[ [ 66.25951432, -1.9868398, -1.96839998 ], [ -1.9868398, 72.79971869, -5.19459318 ], [ -1.96839998, -5.19459318, 73.07782475 ] ]

-86.6862

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

[ [ -0.003885, -0.019132, 0.008033 ], [ -0.013025, 0.004164, -0.012241 ], [ 0.002064, -0.00741, 0.019021 ], [ 0.014567, 0.012818, -0.004688 ], [ -0.007905, 0.015062, 0.006514 ], [ 0.022273, 0.006748, -0.011365 ], [ -0.006007, -0.001191, -0.003088 ], [ -0.022478, 0.008505, -0.004282 ], [ 0.005396, -0.025179, -0.011214 ], [ 0.006422, -0.044187, -0.030037 ], [ -0.004959, 0.013233, 0.024133 ], [ -0.007601, 0.037364, 0.041064 ], [ 0.02286, -0.008617, 0.006825 ], [ 0.009542, -0.007809, -0.014622 ], [ -0.022753, -0.008601, 0.011112 ], [ 0.004603, 0.0024, 0.001588 ], [ -0.000776, 0.006351, -0.00807 ], [ 0.001306, 0.024674, -0.029057 ], [ 0.011646, 0.034626, -0.034289 ], [ -0.011289, -0.043819, 0.044662 ] ]

null

pbe

false

5616a0db98055a272828318267a8b8f1_15_Cs4Sr2Li2F12

[ "Fe", "Sr" ]

8

A3B

FeSr3

Fe1 Sr3

2

[ 1, 1, 1 ]

3

[ [ 7.628975, 0, 0 ], [ -3.814487, 6.606886, 0 ], [ 0, 0, 5.890657 ] ]

oqmd-1998640

[ [ 3.8144899999999993, 2.2022899999999987, 1.472669999999998 ], [ 1.0825510672753458e-15, 4.40459, 4.417990000000001 ], [ 1.5635271576573469e-15, 2.3328100000000007, 1.472669999999998 ], [ -1.7942200000000048, 5.440480000000003, 1.472669999999998 ], [ 1.794219999999995, 5.440480000000003, 1.472669999999998 ], [ 2.0202700000000013, 1.1664000000000023, 4.417990000000001 ], [ 5.608710000000002, 1.1664000000000023, 4.417990000000001 ], [ 3.814489999999997, 4.2740800000000005, 4.417990000000001 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ 1.5202, 0, 0 ], [ 0, 1.5202, 0 ], [ 0, 0, 1.27633 ] ]

-22.1768

[ 2.948, 2.94, -0.079, -0.077, -0.085, -0.085, -0.077, -0.079 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.023816, 0 ], [ 0.020626, -0.011908, 0 ], [ -0.020626, -0.011908, 0 ], [ 0.020626, 0.011908, 0 ], [ -0.020626, 0.011908, 0 ], [ 0, -0.023816, 0 ] ]

4.09586

null

pbe

true

34eb1dadf956b533dd4792d8dba57097_194_Sr6Fe2

[ "Ir", "Zn" ]

7

A6B

IrZn6

Ir1 Zn6

2

[ 1, 1, 1 ]

3

[ [ 0, 3.783419554, 3.783419554 ], [ 3.783419554, 0, 3.783419554 ], [ 3.783419554, 3.783419554, 0 ] ]

oqmd-5829751

[ [ 0, 0, 0 ], [ 0, 1.89171, 1.89171 ], [ 1.89171, 0, 1.89171 ], [ 1.89171, 1.89171, 3.78342 ], [ 1.89171, 1.89171, 0 ], [ 1.89171, 3.78342, 1.89171 ], [ 3.78342, 1.89171, 1.89171 ] ]

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

[ "Ir", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.8571428571428571 ]

[ [ 11.90723427, 0, 0 ], [ 0, 11.90723427, 0 ], [ 0, 0, 11.90723427 ] ]

-17.3905

[ 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 ] ]

-0.004563

null

pbe

true

71757e4551c4763f94f99a1e22b8952e_225_Zn6Ir1

[ "B", "Co", "Sr" ]

3

ABC

BCoSr

B1 Co1 Sr1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.999576, 2.999576 ], [ 2.999576, 0, 2.999576 ], [ 2.999576, 2.999576, 0 ] ]

oqmd-3322370

[ [ 1.4997899999999995, 1.4997899999999995, 1.4997899999999995 ], [ 0, 0, 0 ], [ 4.499369999999997, 4.499369999999997, 4.499369999999997 ] ]

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

[ "B", "Co", "Sr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.20236, 0, 0 ], [ 0, -0.20236, 0 ], [ 0, 0, -0.20236 ] ]

-12.0374

[ 0, 0, 0 ]

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

0.010125

null

pbe

true

25bd16888aa08ebc4bb742d4abd6f5b4_216_Sr1Co1B1

[ "O", "P", "Sr", "Ta" ]

8

ABCD

OPSrTa

O1 P1 Sr1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 4.194970003, 0, 0 ], [ 0, 4.194970003, 0 ], [ 0, 0, 7.925340695 ] ]

oqmd-7100790

[ [ 0, 0, 0 ], [ 2.09749, 2.09749, 0 ], [ 2.09749, 0, 1.9248799999999997 ], [ 0, 2.09749, 6.0004599999999995 ], [ 0, 0, 3.96267 ], [ 2.09749, 2.09749, 3.96267 ], [ 0, 2.09749, 0.65771 ], [ 2.09749, 0, 7.26763 ] ]

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

[ "O", "O", "P", "P", "Sr", "Sr", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.97477469, 0, 0 ], [ 0, 11.97477469, 0 ], [ 0, 0, 14.35228628 ] ]

-52.2991

[ 0, 0, -0.001, -0.001, 0.001, 0, 0.009, 0.01 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.002888 ], [ 0, 0, 0.002888 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.133967 ], [ 0, 0, -0.133967 ] ]

0.035382

null

pbe

true

defb9aec15601e7b8850b1e6cd9b6cb2_129_Sr2Ta2P2O2

[ "Bi", "Te" ]

3

A2B

Bi2Te

Bi2 Te1

2

[ 1, 1, 1 ]

3

[ [ -3.823027, 0, 0 ], [ 0, -3.823027, 0 ], [ 1.911513, 1.911513, 6.130313 ] ]

oqmd-3319140

[ [ -1.9115099999999992, -1.9115099999999992, 2.0077099999999986 ], [ -7.391793267652529e-16, -7.391793267652529e-16, 4.122599999999999 ], [ 0, 0, 0 ] ]

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

[ "Bi", "Bi", "Te" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 26.82144, 0, 0 ], [ 0, 26.82144, 0 ], [ 0, 0, 9.11083 ] ]

-10.8802

[ 0, 0, 0 ]

[ [ 0, 0, -0.010805 ], [ 0, 0, 0.010805 ], [ 0, 0, 0 ] ]

null

pbe

false

31e77343c74fb5620459e8db54420fa5_139_Bi2Te1

[ "Cu", "Ge", "Sr", "Yb" ]

12

A3BCD

CuGe3SrYb

Cu1 Ge3 Sr1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 0, 4.448541895, 7.304651251 ], [ 4.209150991, 0, 7.304651251 ], [ 4.209150991, 4.448541895, 0 ] ]

oqmd-6188930

[ [ 4.20915, 4.44854, 12.19091 ], [ 4.20915, 4.448540000000001, 2.4183999999999988 ], [ 2.03984, 4.44854, 8.52238 ], [ 2.03984, 4.44854, 6.086929999999999 ], [ 4.20915, 4.44854, 9.75929 ], [ 4.209149999999999, 4.44854, 4.850019999999999 ], [ 6.37846, 4.44854, 8.522379999999998 ], [ 6.37846, 4.448540000000001, 6.086929999999998 ], [ 2.1045800000000003, 2.2242700000000006, 3.65233 ], [ 6.31373, 6.672810000000001, 10.95698 ], [ 4.20915, 2.2905500000000005, 7.304649999999999 ], [ 4.20915, 6.60653, 7.304649999999997 ] ]

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

[ "Cu", "Cu", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Sr", "Sr", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 3.92264955, 0, 0 ], [ 0, 4.91748156, 0 ], [ 0, 0, 4.11302154 ] ]

-48.0902

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

[ [ 0, 0, -0.009751 ], [ 0, 0, 0.009751 ], [ -0.005677, 0, -0.017729 ], [ -0.005677, 0, 0.017729 ], [ 0, 0, -0.038657 ], [ 0, 0, 0.038657 ], [ 0.005677, 0, -0.017729 ], [ 0.005677, 0, 0.017729 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00776, 0 ], [ 0, 0.00776, 0 ] ]

null

pbe

false

6971dab49dbe25941cb938644fe88b4d_69_Sr2Yb2Cu2Ge6

[ "Er", "Se", "Si" ]

8

A4B3C

Er4Se3Si

Er4 Se3 Si1

3

[ 1, 1, 1 ]

3

[ [ -2.858766035, 2.858766035, 5.76081937 ], [ 2.858766035, -2.858766035, 5.76081937 ], [ 2.858766035, 2.858766035, -5.76081937 ] ]

oqmd-5491163

[ [ -2.8826387490508834e-17, 2.8826387490508834e-17, 2.76762 ], [ 3.8850892046822945e-17, -3.8850892046822945e-17, 8.754019999999995 ], [ -5.832961136493701e-17, 2.8587700000000007, 6.76875998412841e-17 ], [ 2.8587700000000007, -5.832961136493701e-17, 6.76875998412841e-17 ], [ 3.747627201449053e-17, -3.747627201449053e-17, 5.760820000000003 ], [ 1.637149935600943e-16, 2.8587700000000003, 2.8804100000000012 ], [ 2.8587700000000003, 1.637149935600943e-16, 2.8804100000000012 ], [ 0, 0, 0 ] ]

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

[ "Er", "Er", "Er", "Er", "Se", "Se", "Se", "Si" ]

2024-11-01 00:00:00

[ 0.5, 0.375, 0.125 ]

[ [ 2.5562434, 0, 0 ], [ 0, 2.5562434, 0 ], [ 0, 0, 2.79939023 ] ]

-46.5946

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

[ [ 0, 0, -0.023747 ], [ 0, 0, 0.023747 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.017487

null

pbe

true

9f8f934f6c8db96588f2e85143a9962b_139_Er4Si1Se3

[ "Cr", "Lu", "Mg", "Pb" ]

4

ABCD

CrLuMgPb

Cr1 Lu1 Mg1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.570801, 3.570801 ], [ 3.570801, 0, 3.570801 ], [ 3.570801, 3.570801, 0 ] ]

oqmd-2561951

[ [ 5.356199999999998, 5.356199999999998, 5.356199999999998 ], [ 3.570809999999999, 3.570809999999999, 3.570809999999999 ], [ 1.7853999999999968, 1.7853999999999968, 1.7853999999999968 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Lu", "Mg", "Pb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.20897, 0, 0 ], [ 0, 5.20897, 0 ], [ 0, 0, 5.20897 ] ]

-18.3682

[ 0, 0, 0, 0 ]

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

3.98235

null

pbe

false

de442e4b5060f844736171e297baf11d_216_Lu1Mg1Cr1Pb1

[ "Mn", "Rh", "V" ]

3

ABC

MnRhV

Mn1 Rh1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.842573, 2.842573 ], [ 2.842573, 0, 2.842573 ], [ 2.842573, 2.842573, 0 ] ]

oqmd-3164759

[ [ 1.42128, 1.42128, 1.42128 ], [ 4.26386, 4.26386, 4.26386 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Rh", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.24502, 0, 0 ], [ 0, 8.24502, 0 ], [ 0, 0, 8.24502 ] ]

-24.5391

[ 0, 0, 0 ]

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

2.10393

null

pbe

false

de00482b4c78d878dd0b7b18ccdece64_216_Mn1V1Rh1

[ "Fe", "Rb", "S", "Zr" ]

12

A3BCD

FeRbS3Zr

Fe1 Rb1 S3 Zr1

4

[ 1, 1, 1 ]

3

[ [ 8.828384141, 0, 0 ], [ 0, 3.718313522, 0 ], [ -3.803477981, 0, 8.627078265 ] ]

oqmd-9026839

[ [ 2.2824799999999996, 0.92958, 3.44979 ], [ 2.7424299999999997, 2.78874, 5.17729 ], [ 5.440989999999999, 2.78874, 2.17713 ], [ -0.4160900000000003, 0.92958, 6.44995 ], [ 2.79396, 0.92958, 1.2153799999999997 ], [ 7.987640000000001, 0.92958, 1.26262 ], [ 0.8153200000000004, 2.78874, 3.93107 ], [ 4.20959, 0.92958, 4.69601 ], [ -2.9627300000000005, 2.78874, 7.36446 ], [ 2.2309399999999995, 2.78874, 7.411699999999999 ], [ 0.9991300000000002, 2.78874, 1.38098 ], [ 4.02578, 0.92958, 7.24609 ] ]

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

[ "Fe", "Fe", "Rb", "Rb", "S", "S", "S", "S", "S", "S", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 6.79921368, 0, 0.9207737 ], [ 0, 5.81930908, 0 ], [ 0.9207737, 0, 5.23439076 ] ]

-74.9259

[ 2.785, 2.785, 0.002, 0.002, 0.041, 0.014, 0.107, 0.107, 0.014, 0.041, -0.087, -0.087 ]

[ [ -0.032729, 0, -0.016628 ], [ 0.032729, 0, 0.016628 ], [ 0.014373, 0, -0.016093 ], [ -0.014373, 0, 0.016093 ], [ -0.032556, 0, 0.018444 ], [ 0.025248, 0, -0.004523 ], [ 0.001705, 0, -0.002208 ], [ -0.001705, 0, 0.002208 ], [ -0.025248, 0, 0.004523 ], [ 0.032556, 0, -0.018444 ], [ -0.00872, 0, 0.001924 ], [ 0.00872, 0, -0.001924 ] ]

6.00161

null

pbe

true

26954f1e9e7a3fd7bd2085af65b17f8b_11_Rb2Zr2Fe2S6

[ "Ga", "Ir", "Y", "Zn" ]

8

A4B2CD

Ga2Ir4YZn

Ga2 Ir4 Y1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 4.403276085, 0, 0 ], [ 0, 4.403276085, 0 ], [ 0, 0, 6.401747909 ] ]

oqmd-9833455

[ [ 2.20164, 2.20164, 0 ], [ 0, 0, 3.2008699999999997 ], [ 2.20164, 0, 1.45638 ], [ 0, 2.20164, 1.45638 ], [ 2.20164, 0, 4.94537 ], [ 0, 2.20164, 4.94537 ], [ 2.20164, 2.20164, 3.2008699999999997 ], [ 0, 0, 0 ] ]

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

[ "Ga", "Ga", "Ir", "Ir", "Ir", "Ir", "Y", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.125, 0.125 ]

[ [ 9.22431551, 0, 0 ], [ 0, 9.22431551, 0 ], [ 0, 0, 12.8410666 ] ]

-52.76

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.012696 ], [ 0, 0, 0.012696 ], [ 0, 0, -0.012696 ], [ 0, 0, -0.012696 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.007526

null

pbe

true

73e194f7df0c968fa8375e43f23ed405_123_Y1Zn1Ga2Ir4

[ "Fe", "Hg", "Li", "Mn" ]

4

ABCD

FeHgLiMn

Fe1 Hg1 Li1 Mn1

4

[ 1, 1, 1 ]

3

[ [ 0.000004, 3.048233, 3.048233 ], [ 3.048233, 0.000004, 3.048233 ], [ 3.048233, 3.048233, 0.000004 ] ]

oqmd-2873780

[ [ 1.524119999999998, 1.524119999999998, 1.524119999999998 ], [ 3.048229999999998, 3.048229999999998, 3.048229999999998 ], [ 4.572350000000002, 4.572350000000002, 4.572350000000002 ], [ 0, 0, 0 ] ]

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

[ "Fe", "Hg", "Li", "Mn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 46.23887, 0.00006, 0.00006 ], [ 0.00006, 46.23887, 0.00006 ], [ 0.00006, 0.00006, 46.23887 ] ]

-18.306

[ 0, 0, 0, 0 ]

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

5.53284

null

pbe

false

725849078589de6f7acb2e16640498fa_216_Li1Mn1Fe1Hg1

[ "Nd", "Pd", "Te" ]

9

A6B2C

Nd6PdTe2

Nd6 Pd1 Te2

3

[ 1, 1, 1 ]

3

[ [ 8.738090861, 0, 0 ], [ -4.369045431, 7.567408667, 0 ], [ 0, 0, 4.037364974 ] ]

oqmd-7763706

[ [ 3.6010100000000005, 0, 0 ], [ -1.8005072290030284, 3.11857, 0 ], [ 2.568540000000001, 4.44884, 0 ], [ 6.575240000000001, 0, 2.01868 ], [ 1.08143, 1.87308, 2.01868 ], [ -3.2876171848817006, 5.69432, 2.01868 ], [ 0, 0, 0 ], [ 4.369049999999999, 2.52247, 2.01868 ], [ 2.879356561525014e-16, 5.04494, 2.01868 ] ]

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

[ "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Pd", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.1111111111111111, 0.2222222222222222 ]

[ [ 3.12154888, 0, 0 ], [ 0, 3.12154888, 0 ], [ 0, 0, 3.6496629 ] ]

-47.4726

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

[ [ -0.00878, 0, 0 ], [ 0.00439, -0.007604, 0 ], [ 0.00439, 0.007604, 0 ], [ -0.005467, 0, 0 ], [ 0.002733, 0.004734, 0 ], [ 0.002733, -0.004734, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.012545

null

pbe

true

9ff765c987a2fd629d944d3585095587_189_Nd6Te2Pd1

[ "As", "Cr", "Dy", "O" ]

8

ABCD

AsCrDyO

As1 Cr1 Dy1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.062516595, 0, 0 ], [ 0, 5.374140013, 0 ], [ 0, 0, 6.817702065 ] ]

oqmd-5416503

[ [ 0, 3.806279999999999, 2.147560000000002 ], [ 0, 1.56787, 5.556409999999999 ], [ 0, 0.902419999999998, 2.948959999999998 ], [ 0, 4.47172, 6.357810000000001 ], [ 2.031259999999999, 2.239680000000001, 0.6995200000000026 ], [ 2.031259999999999, 3.1344599999999976, 4.108369999999999 ], [ 2.031259999999999, 1.2633799999999975, 2.753329999999998 ], [ 2.031259999999999, 4.110760000000001, 6.162180000000001 ] ]

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

[ "As", "As", "Cr", "Cr", "Dy", "Dy", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.5737497, 0, 0 ], [ 0, 5.9634318, 0 ], [ 0, 0, 17.65004485 ] ]

-55.3186

[ -0.08, -0.081, 3.814, 3.82, 0.076, 0.084, -0.033, -0.031 ]

[ [ 0, -0.010204, -0.040464 ], [ 0, 0.010204, -0.040464 ], [ 0, -0.013148, 0.02497 ], [ 0, 0.013148, 0.02497 ], [ 0, -0.037564, -0.005245 ], [ 0, 0.037564, -0.005245 ], [ 0, 0.007346, 0.020738 ], [ 0, -0.007346, 0.020738 ] ]

8.00211

null

pbe

false

58af4a79c9ee4178d6f7f4be240b9387_26_Dy2Cr2As2O2

[ "W", "Zn" ]

12

AB

WZn

W1 Zn1

2

[ 1, 1, 1 ]

3

[ [ 4.677384, -0.000051, 0 ], [ -0.000102, 8.542909, 0 ], [ 0, 0, 4.603992 ] ]

oqmd-2649223

[ [ 4.369619999999999, 0.08503999999999995, 0 ], [ 2.0309900000000014, 1.3386899999999964, 0 ], [ 4.097890000000001, 1.43075, 2.3019999999999983 ], [ 3.985880000000001, 4.292149999999996, 2.3019999999999983 ], [ 1.647200000000001, 5.674369999999995, 2.3019999999999983 ], [ 1.7590800000000006, 8.536119999999995, 2.3019999999999983 ], [ 4.475039999999998, 2.880659999999997, 0 ], [ 2.43078, 4.383960000000002, 0 ], [ 0.0920099999999998, 5.582570000000002, 0 ], [ 2.1363100000000026, 7.086130000000001, 0 ], [ 1.6887099999999988, 2.897399999999999, 2.3019999999999983 ], [ 4.027289999999999, 7.069289999999998, 2.3019999999999983 ] ]

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

[ "W", "W", "W", "W", "W", "W", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 13.98522, 0.00292, 0 ], [ 0.00292, 22.54917, 0 ], [ 0, 0, 18.12033 ] ]

-81.8185

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

[ [ 0.05943, 0.018315, 0 ], [ 0.056962, -0.007274, 0 ], [ -0.026094, -0.0059, 0 ], [ -0.00594, 0.004445, 0 ], [ -0.010274, 0.018291, 0 ], [ -0.023592, 0.010085, 0 ], [ 0.002623, -0.02197, 0 ], [ -0.03544, -0.054107, 0 ], [ -0.027141, 0.036388, 0 ], [ 0.003914, 0.025958, 0 ], [ 0.002114, -0.014864, 0 ], [ 0.003436, -0.009368, 0 ] ]

-0.02228

null

pbe

true

b57abec935047f060a6570cf83440880_26_Zn6W6

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

24

A4BC

AuCl4K

Au1 Cl4 K1

3

[ 1, 1, 1 ]

3

[ [ 8.794016, 0, -0.003662 ], [ 0, 6.425587, 0 ], [ -1.166882, 0, 12.18631 ] ]

oqmd-2011252

[ [ 0.10856000000000028, 1.5869900000000006, 0.018410000000000017 ], [ 4.493039999999999, 1.5952800000000014, 0.07445000000000002 ], [ -0.47487999999999986, 4.838600000000002, 6.111570000000002 ], [ 3.909599999999997, 4.830300000000001, 6.167600000000004 ], [ 7.723160000000005, 3.4939500000000008, 0.61995 ], [ 5.85254, 6.346949999999998, 0.9371400000000004 ], [ 4.3375499999999985, 2.576879999999998, 2.1731 ], [ 0.7349499999999984, 1.2714399999999988, 2.2357600000000017 ], [ 7.700519999999997, 4.51016, 3.891930000000002 ], [ 4.078909999999995, 5.800000000000002, 4.07294 ], [ 2.5486500000000003, 3.1521299999999974, 5.306689999999994 ], [ 0.7010699999999961, 0.3183199999999999, 5.506069999999999 ], [ 7.139720000000001, 2.931630000000001, 6.713109999999995 ], [ 5.269089999999999, 0.07862999999999973, 7.030289999999997 ], [ 3.754109999999996, 3.8487099999999983, 8.266250000000003 ], [ 0.15150999999999715, 5.154149999999997, 8.328910000000004 ], [ 7.117069999999997, 1.915420000000002, 9.98508 ], [ 3.4954699999999996, 0.6255800000000001, 10.166099999999998 ], [ 1.9652100000000037, 3.2734599999999983, 11.399850000000006 ], [ 0.1176300000000034, 6.107269999999996, 11.599220000000004 ], [ 1.762529999999998, 4.505740000000002, 2.2519900000000033 ], [ 6.680779999999997, 1.3047200000000023, 3.908689999999995 ], [ 1.1790899999999969, 1.9198500000000005, 8.345140000000006 ], [ 6.097340000000005, 5.120869999999999, 10.001839999999998 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 3.23562, 0, -0.25938 ], [ 0, 3.07974, 0 ], [ -0.25938, 0, 3.19932 ] ]

-68.757

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

[ [ 0.000637, 0.049289, 0.021944 ], [ 0.004437, 0.060451, 0.047616 ], [ 0.000637, -0.049289, 0.021944 ], [ 0.004437, -0.060451, 0.047616 ], [ 0.006985, -0.026921, -0.004602 ], [ -0.000565, 0.011889, -0.023028 ], [ -0.004413, -0.011503, -0.03352 ], [ -0.016531, -0.004961, -0.02668 ], [ 0.001175, 0.002496, 0.007274 ], [ -0.003709, 0.016168, -0.032983 ], [ 0.012993, 0.044366, 0.017932 ], [ -0.001801, -0.008749, 0.023135 ], [ 0.006985, 0.026921, -0.004602 ], [ -0.000565, -0.011889, -0.023028 ], [ -0.004413, 0.011503, -0.03352 ], [ -0.016531, 0.004961, -0.02668 ], [ 0.001175, -0.002496, 0.007274 ], [ -0.003709, -0.016168, -0.032983 ], [ 0.012993, -0.044366, 0.017932 ], [ -0.001801, 0.008749, 0.023135 ], [ 0.030132, -0.008456, 0.017186 ], [ -0.029339, -0.008132, -0.014274 ], [ 0.030132, 0.008456, 0.017186 ], [ -0.029339, 0.008132, -0.014274 ] ]

null

pbe

true

3eb8f30f213b391adf790b6f0779faeb_7_K4Au4Cl16

[ "Hf", "In", "Sn" ]

3

ABC

HfInSn

Hf1 In1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.493939, 3.493939 ], [ 3.493939, 0, 3.493939 ], [ 3.493939, 3.493939, 0 ] ]

oqmd-3543243

[ [ 1.7469700000000008, 1.7469700000000008, 1.7469700000000008 ], [ 5.240910000000003, 5.240910000000003, 5.240910000000003 ], [ 0, 0, 0 ] ]

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

[ "Hf", "In", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -14.94477, 0, 0 ], [ 0, -14.94477, 0 ], [ 0, 0, -14.94477 ] ]

-15.3364

[ 0, 0, 0 ]

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

0.350782

null

pbe

true

23686f15203e1597a04e739f5a1fb905_216_Hf1In1Sn1

[ "Li", "Pd", "Sb" ]

4

A2BC

LiPd2Sb

Li1 Pd2 Sb1

3

[ 1, 1, 1 ]

3

[ [ 3.400075, 0, 0 ], [ 0, 3.400075, 0 ], [ 0, 0, 5.829314 ] ]

oqmd-2990676

[ [ 0, 0, 2.914659999999999 ], [ 1.700039999999999, 1.700039999999999, 1.4931 ], [ 1.700039999999999, 1.700039999999999, 4.336219999999998 ], [ 0, 0, 0 ] ]

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

[ "Li", "Pd", "Pd", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 7.5617, 0, 0 ], [ 0, 7.5617, 0 ], [ 0, 0, 7.67804 ] ]

-18.1062

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.009395 ], [ 0, 0, -0.009395 ], [ 0, 0, 0 ] ]

null

pbe

true

0ea76ca9bf6a77767acd741d1221b43d_123_Li1Sb1Pd2

[ "Au", "Sb" ]

32

A15B

Au15Sb

Au15 Sb1

2

[ 1, 1, 1 ]

3

[ [ 4.078104929, 0, 0 ], [ 0, 42.327552667, 0 ], [ -0.00448858, 0, 4.092793713 ] ]

oqmd-9750349

[ [ 2.03905, 7.2925, 0 ], [ 0, 9.43265, 0 ], [ 2.03905, 11.60001, 0 ], [ 0, 13.72629, 0 ], [ 2.03905, 15.847149999999996, 0 ], [ 0, 17.97518, 0 ], [ 2.03905, 20.09525, 0 ], [ 0, 22.23513, 0 ], [ 2.03905, 24.35812, 0 ], [ 0, 26.482799999999997, 0 ], [ 2.03905, 28.60035, 0 ], [ 0, 30.72406, 0 ], [ 2.03905, 32.88684, 0 ], [ 0, 35.03211999999999, 0 ], [ 2.03681, 5.08896, 2.0464 ], [ -0.0022442934474865388, 7.29971, 2.0464 ], [ 2.03681, 9.48168, 2.0464 ], [ -0.0022442934474865388, 11.60189, 2.0464 ], [ 2.03681, 13.73397, 2.0464 ], [ -0.0022442934474865388, 15.85716, 2.0464 ], [ 2.03681, 17.9673, 2.0464 ], [ -0.0022442934474865388, 20.10308, 2.0464 ], [ 2.03681, 22.22921, 2.0464 ], [ -0.0022442934474865388, 24.36183, 2.0464 ], [ 2.03681, 26.47386, 2.0464 ], [ -0.0022442934474865388, 28.5952, 2.0464 ], [ 2.03681, 30.7231, 2.0464 ], [ -0.0022442934474865388, 32.84547, 2.0464 ], [ 2.03681, 35.02501, 2.0464 ], [ -0.0022442934474865388, 37.23626, 2.0464 ], [ 0, 4.91748, 0 ], [ 2.03905, 37.41126, 0 ] ]

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

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

2024-11-01 00:00:00

[ 0.9375, 0.0625 ]

[ [ 22.36467097, -0.00009581, 0.32364353 ], [ -0.00009581, 15.54625186, -0.00004839 ], [ 0.32364353, -0.00004839, 22.85557663 ] ]

-105.263

[ 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 ]

[ [ 0.000001, -0.021181, 0.000002 ], [ 0, 0.015948, 0.000002 ], [ -0.000001, -0.053024, 0 ], [ 0.000001, -0.015318, 0.000001 ], [ -0.000002, -0.005357, 0 ], [ 0, 0.022779, -0.000001 ], [ 0, 0.019549, -0.000002 ], [ -0.000002, -0.017618, 0.000001 ], [ -0.000001, -0.033728, -0.000001 ], [ -0.000001, 0.001197, 0.000001 ], [ 0, 0.019462, 0.000001 ], [ 0.000002, 0.063979, 0 ], [ 0.000001, 0.008062, -0.000002 ], [ 0, 0.023705, 0.000002 ], [ 0, -0.032707, -0.000002 ], [ 0, -0.020398, 0 ], [ -0.000001, -0.049909, -0.000001 ], [ 0.000002, -0.048473, -0.000001 ], [ 0.000001, -0.034585, 0.000002 ], [ 0, -0.031345, 0 ], [ 0, 0.046202, -0.000002 ], [ -0.000001, 0.005766, -0.000001 ], [ -0.000001, -0.011709, 0 ], [ 0, -0.040772, 0.000003 ], [ 0, 0.0225, -0.000001 ], [ 0.000001, 0.026985, -0.000002 ], [ -0.000001, 0.056113, -0.000001 ], [ 0.000001, 0.044419, 0.000003 ], [ 0.000002, 0.022431, 0.000001 ], [ -0.000004, 0.024836, 0.000001 ], [ 0.000001, -0.060119, 0.00002 ], [ 0.000002, 0.05231, -0.000022 ] ]

null

pbe

true

b3014dc4c59292c16d54b46b277fbd7a_51_Sb2Au30

[ "In", "K" ]

12

A3B

In3K

In3 K1

2

[ 1, 1, 1 ]

3

[ [ -3.588640767, 3.588640767, 8.360362701 ], [ 3.588640767, -3.588640767, 8.360362701 ], [ 3.588640767, 3.588640767, -8.360362701 ] ]

oqmd-5501397

[ [ 1.417659999999997, -5.381758844638887e-17, 2.388970000000006 ], [ 3.5886400000000003, -2.1709800000000032, 5.971400000000007 ], [ -3.864827669392298e-16, 2.1184999999999983, 0.54195 ], [ -1.470140000000001, 3.588639999999999, 7.8184100000000045 ], [ 3.5886400000000025, 2.6132448093060876e-16, 4.180179999999998 ], [ 1.0981175665572862e-15, 5.058779999999999, 0.5419599999999969 ], [ 1.4701400000000011, 3.588639999999999, 7.818410000000005 ], [ 3.588640000000002, 2.1709799999999984, 5.971400000000003 ], [ 5.759620000000001, -1.9949579720803967e-16, 2.388970000000006 ], [ 2.1548564686791048e-17, -2.1548564686791048e-17, 6.2526399999999995 ], [ 2.175496116580217e-17, -2.175496116580217e-17, 10.468090000000007 ], [ 2.6132448093060876e-16, 3.5886400000000025, 4.180179999999998 ] ]

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

[ "In", "In", "In", "In", "In", "In", "In", "In", "In", "K", "K", "K" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 0.18411991, 0, 0 ], [ 0, 0.18411991, 0 ], [ 0, 0, 0.67024168 ] ]

-28.9695

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

[ [ -0.00577, 0, 0.02015 ], [ 0, -0.00577, -0.02015 ], [ 0, 0.008404, -0.012234 ], [ 0.008404, 0, 0.012234 ], [ 0, 0, 0 ], [ 0, -0.008404, -0.012234 ], [ -0.008404, 0, 0.012234 ], [ 0, 0.00577, -0.02015 ], [ 0.00577, 0, 0.02015 ], [ 0, 0, -0.029706 ], [ 0, 0, 0.029706 ], [ 0, 0, 0 ] ]

null

pbe

false

87f8058f8afecb24c084f93d7c1eaaa7_119_K3In9

[ "Au", "Gd", "Pb" ]

6

ABC

AuGdPb

Au1 Gd1 Pb1

3

[ 1, 1, 1 ]

3

[ [ 5.252151445, 0, 0 ], [ -2.626075723, 4.548496576, 0 ], [ 0, 0, 6.288187269 ] ]

oqmd-6025200

[ [ 0, 0, 0 ], [ 0, 0, 3.1440900000000003 ], [ 2.62608, 1.51617, 1.57205 ], [ -1.937885620008137e-16, 3.03233, 4.71614 ], [ -1.937885620008137e-16, 3.03233, 1.57205 ], [ 2.62608, 1.51617, 4.71614 ] ]

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

[ "Au", "Au", "Gd", "Gd", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.24923657, 0, 0 ], [ 0, 7.24923657, 0 ], [ 0, 0, 7.09148386 ] ]

-25.467

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

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

0.003253

null

pbe

true

d7dea3f687f7ffcee540fb45255d8689_194_Gd2Pb2Au2

[ "Ga", "Gd", "Sm" ]

3

ABC

GaGdSm

Ga1 Gd1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.546673, 3.546673 ], [ 3.546673, 0, 3.546673 ], [ 3.546673, 3.546673, 0 ] ]

oqmd-4242046

[ [ 0, 0, 0 ], [ 1.7733399999999964, 1.7733399999999964, 1.7733399999999964 ], [ 5.320010000000001, 5.320010000000001, 5.320010000000001 ] ]

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

[ "Ga", "Gd", "Sm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.32937, 0, 0 ], [ 0, 4.32937, 0 ], [ 0, 0, 4.32937 ] ]

-13.1238

[ -0.001, 0.052, 0.039 ]

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

0.180482

null

pbe

true

bbdb84855c3799cabb292edc14de364c_216_Sm1Gd1Ga1

[ "Ge", "La", "Si" ]

6

A3B2C

GeLa2Si3

Ge1 La2 Si3

3

[ 1, 1, 1 ]

3

[ [ -2.153057575, 2.190083425, 7.083138412 ], [ 2.153057575, -2.190083425, 7.083138412 ], [ 2.153057575, 2.190083425, -7.083138412 ] ]

oqmd-6632180

[ [ -2.526384509373476e-17, 2.533014890861447e-17, 5.889809999999999 ], [ -7.487822851774032e-20, 3.2678082986884734e-20, 0.01859 ], [ 2.15306, 1.2202816522908774e-16, 3.5143500000000003 ], [ 5.095592016921391e-17, -2.4113419274748687e-17, 8.32872 ], [ -2.2479627879930253e-16, 2.1900799999999996, 2.3403999999999994 ], [ -2.7516738742712204e-18, 2.19008, 4.699110000000002 ] ]

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

[ "Ge", "La", "La", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ [ 2.75706373, 0, 0 ], [ 0, 3.95864919, 0 ], [ 0, 0, 4.48078282 ] ]

-34.7233

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

[ [ 0, 0, 0.027594 ], [ 0, 0, -0.00546 ], [ 0, 0, 0.006538 ], [ 0, 0, -0.004817 ], [ 0, 0, 0.020311 ], [ 0, 0, -0.044166 ] ]

-0.001331

null

pbe

false

d7e1fde712f91c8d2c0d805a47c7b897_44_La2Si3Ge1

[ "Ba", "Sn", "U" ]

3

ABC

BaSnU

Ba1 Sn1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.920322778, 3.920322778 ], [ 3.920322778, 0, 3.920322778 ], [ 3.920322778, 3.920322778, 0 ] ]

oqmd-5496920

[ [ 0, 0, 0 ], [ 5.880479999999999, 5.880479999999999, 5.880479999999999 ], [ 3.920319999999996, 3.920319999999996, 3.920319999999996 ] ]

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

[ "Ba", "Sn", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.70270536, 0, 0 ], [ 0, -2.70270536, 0 ], [ 0, 0, -2.70270536 ] ]

-15.5117

[ 0.13, -0.12, 3.102 ]

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

3.9972

null

pbe

true

2e10e8e499762ba21dbef066f9485024_216_Ba1U1Sn1

[ "Ho", "Ni", "Y" ]

8

A2BC

HoNi2Y

Ho1 Ni2 Y1

3

[ 1, 1, 1 ]

3

[ [ 5.415190598, 0, 0 ], [ 0, 4.166068622, 0 ], [ -0.032926547, 0, 7.04134162 ] ]

oqmd-6865765

[ [ 0.69757, 3.12455, 2.25527 ], [ 4.684689999999999, 1.0415199999999998, 4.78607 ], [ 0.66988, 1.0415199999999998, 0.26638 ], [ 3.37141, 3.12455, 3.25852 ], [ 2.01086, 1.0415199999999998, 3.78282 ], [ 4.7123800000000005, 3.12455, 6.77496 ], [ 3.41108, 1.0415199999999998, 1.26824 ], [ 1.97119, 3.12455, 5.7731 ] ]

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

[ "Ho", "Ho", "Ni", "Ni", "Ni", "Ni", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 21.3259979, 0, -0.64083085 ], [ 0, 20.75610821, 0 ], [ -0.64083085, 0, 21.60015812 ] ]

-48.0299

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

[ [ 0.036639, 0, 0.010198 ], [ -0.036639, 0, -0.010198 ], [ 0.0018, 0, 0.000495 ], [ 0.053115, 0, 0.03227 ], [ -0.053115, 0, -0.03227 ], [ -0.0018, 0, -0.000495 ], [ 0.025139, 0, 0.020506 ], [ -0.025139, 0, -0.020506 ] ]

-0.006488

null

pbe

true

1fa807cc592d95d34cc55c5bbfdc6f7e_11_Y2Ho2Ni4

[ "Co", "Eu", "Si" ]

8

A2BC

CoEuSi2

Co1 Eu1 Si2

3

[ 1, 1, 1 ]

3

[ [ 2.105321234, -8.318497754, 0 ], [ 2.105321234, 8.318497754, 0 ], [ 0, 0, 3.946154762 ] ]

oqmd-5988743

[ [ 2.10532, 5.3254, 0.98654 ], [ 2.10532, -5.3254, 2.95962 ], [ 2.10532, 1.7939600000000002, 0.98654 ], [ 2.10532, -1.7939600000000002, 2.95962 ], [ 2.10532, -4.148530000000001, 0.98654 ], [ 2.10532, 7.61417, 0.98654 ], [ 2.10532, -7.61417, 2.95962 ], [ 2.10532, 4.148530000000001, 2.95962 ] ]

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

[ "Co", "Co", "Eu", "Eu", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 10.94632526, 0, 0 ], [ 0, 11.46445983, 0 ], [ 0, 0, 4.40230334 ] ]

-44.3963

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

[ [ 0, -0.015727, 0 ], [ 0, 0.015727, 0 ], [ 0, -0.003949, 0 ], [ 0, 0.003949, 0 ], [ 0, 0.034457, 0 ], [ 0, 0.018402, 0 ], [ 0, -0.018402, 0 ], [ 0, -0.034457, 0 ] ]

-0.00612

null

pbe

false

49396ff2b476cedc0af8b43f5b5f96d8_63_Eu2Co2Si4

[ "Li", "Sb", "Tm" ]

3

ABC

LiSbTm

Li1 Sb1 Tm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.419022, 3.419022 ], [ 3.419022, 0, 3.419022 ], [ 3.419022, 3.419022, 0 ] ]

oqmd-4609964

[ [ 0, 0, 0 ], [ 1.7095100000000008, 1.7095100000000008, 1.7095100000000008 ], [ 3.4190200000000015, 3.4190200000000015, 3.4190200000000015 ] ]

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

[ "Li", "Sb", "Tm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.92029, 0, 0 ], [ 0, 5.92029, 0 ], [ 0, 0, 5.92029 ] ]

-12.2355

[ 0, 0, -0.001 ]

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

-0.001909

null

pbe

true

5310e8e5da3ce2ab7d1b6636a20e5e53_216_Li1Tm1Sb1

[ "Cr", "O", "P", "Pt" ]

8

ABCD

CrOPPt

Cr1 O1 P1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 3.111676904, 0, 0 ], [ 0, 6.205569833, 0 ], [ 0, 0, 6.757696681 ] ]

oqmd-7112284

[ [ 0, 1.0280400000000005, 3.16565 ], [ 0, 5.17752, 6.544500000000001 ], [ 1.55584, 1.9969600000000003, 2.5176900000000004 ], [ 1.55584, 4.2086, 5.896540000000001 ], [ 0, 4.97454, 2.2584600000000004 ], [ 0, 1.2310200000000002, 5.63731 ], [ 1.55584, 1.2553500000000002, 0.53233 ], [ 1.55584, 4.95021, 3.91118 ] ]

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

[ "Cr", "Cr", "O", "O", "P", "P", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.38046708, 0, 0 ], [ 0, 18.57536642, 0 ], [ 0, 0, 20.8087117 ] ]

-51.4807

[ 3.307, 3.308, -0.116, -0.123, -0.169, -0.169, -0.119, -0.124 ]

[ [ 0, -0.05548, -0.0072 ], [ 0, 0.05548, -0.0072 ], [ 0, -0.044427, 0.028288 ], [ 0, 0.044427, 0.028288 ], [ 0, -0.024851, 0.018283 ], [ 0, 0.024851, 0.018283 ], [ 0, 0.016043, -0.039372 ], [ 0, -0.016043, -0.039372 ] ]

5.73673

null

pbe

false

237b449dbb47a2130e87bb1e3db2e97d_26_Cr2P2Pt2O2

[ "Ag", "Al", "Pr", "Sr" ]

12

A7B2C2D

Ag2Al7Pr2Sr

Ag2 Al7 Pr2 Sr1

4

[ 1, 1, 1 ]

3

[ [ 2.859629815, 1.651008043, 8.965209574 ], [ -2.859629815, 1.651008043, 8.965209574 ], [ 0, -3.302016087, 8.965209574 ] ]

oqmd-6150309

[ [ 1.1868090559725195e-17, -1.1066513043379202e-16, 9.03768 ], [ -3.876821415207389e-17, 1.1038125982560238e-16, 17.85795 ], [ -2.5291492158197013e-17, 1.6947199999999998, 11.194969999999998 ], [ 1.4676699999999996, 0.8473599999999994, 15.70066 ], [ -1.4676699999999998, 0.8473599999999994, 15.700659999999996 ], [ 2.4887185771059677e-17, -1.0467455610448063e-16, 13.44781 ], [ 1.4676700000000005, -0.8473599999999999, 11.19497 ], [ -1.46767, -0.8473599999999999, 11.19497 ], [ -6.491189323330415e-17, -1.6947200000000002, 15.70066 ], [ -1.7510812970950763e-18, 1.334959022182003e-17, 3.82283 ], [ 2.046876731976723e-16, 9.99965262285403e-17, 23.0728 ], [ 0, 0, 0 ] ]

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

[ "Ag", "Ag", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Pr", "Pr", "Sr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5833333333333334, 0.16666666666666666, 0.08333333333333333 ]

[ [ 6.22040114, 0, 0 ], [ 0, 6.22040114, 0 ], [ 0, 0, 5.71265683 ] ]

-48.065

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

[ [ 0, 0, 0.036687 ], [ 0, 0, -0.036687 ], [ 0, -0.005317, 0.02303 ], [ -0.004605, -0.002658, -0.02303 ], [ 0.004605, -0.002658, -0.02303 ], [ 0, 0, 0 ], [ -0.004605, 0.002658, 0.02303 ], [ 0.004605, 0.002658, 0.02303 ], [ 0, 0.005317, -0.02303 ], [ 0, 0, -0.009515 ], [ 0, 0, 0.009515 ], [ 0, 0, 0 ] ]

0.016706

null

pbe

true

7d52e317b0f38335d38e6c1562837013_166_Sr1Pr2Al7Ag2

[ "La", "Mn", "Na", "Tc" ]

4

ABCD

LaMnNaTc

La1 Mn1 Na1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.420923, 3.420923 ], [ 3.420923, 0, 3.420923 ], [ 3.420923, 3.420923, 0 ] ]

oqmd-3142565

[ [ 0, 0, 0 ], [ 1.710459999999998, 1.710459999999998, 1.710459999999998 ], [ 5.131390000000003, 5.131390000000003, 5.131390000000003 ], [ 3.420920000000003, 3.420920000000003, 3.420920000000003 ] ]

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

[ "La", "Mn", "Na", "Tc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.8201, 0, 0 ], [ 0, 10.8201, 0 ], [ 0, 0, 10.8201 ] ]

-22.675

[ 0, 0, 0, 0 ]

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

4.23161

null

pbe

false

b10f2702df19de9b15abd6c829f43d23_216_Na1La1Mn1Tc1

[ "Ag", "Bi", "Br", "S" ]

14

A3B2CD

AgBi2BrS3

Ag1 Bi2 Br1 S3

4

[ 1, 1, 1 ]

3

[ [ 7.904195108, 0, 0 ], [ 0, 4.044829182, 0 ], [ -2.22158199, 0, 10.846822175 ] ]

oqmd-7837650

[ [ 7.198570000000002, 3.03362, 1.03666 ], [ -1.51596, 1.01121, 9.81016 ], [ 3.2139400000000005, 3.03362, 1.60423 ], [ 0.4951699999999999, 1.01121, 4.58432 ], [ 5.1874400000000005, 3.03362, 6.262510000000001 ], [ 2.46867, 1.01121, 9.242590000000002 ], [ 3.820110000000001, 1.01121, 4.24823 ], [ 1.8625100000000003, 3.03362, 6.59859 ], [ 5.17409, 1.01121, 0.95557 ], [ 1.1634500000000003, 1.01121, 1.7179400000000002 ], [ 6.790980000000002, 3.03362, 3.859410000000001 ], [ -1.10836, 1.01121, 6.98741 ], [ 4.51916, 3.03362, 9.12888 ], [ 0.5085200000000002, 3.03362, 9.89125 ] ]

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

[ "Ag", "Ag", "Bi", "Bi", "Bi", "Bi", "Br", "Br", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.2857142857142857, 0.14285714285714285, 0.42857142857142855 ]

[ [ 3.16846042, 0, 0.07560898 ], [ 0, 3.45448144, 0 ], [ 0.07560898, 0, 2.97128775 ] ]

-54.8531

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

[ [ -0.008991, 0, 0.002974 ], [ 0.008991, 0, -0.002974 ], [ -0.001507, 0, -0.000532 ], [ 0.0227, 0, 0.004906 ], [ -0.0227, 0, -0.004906 ], [ 0.001507, 0, 0.000532 ], [ 0.006968, 0, -0.001841 ], [ -0.006968, 0, 0.001841 ], [ -0.008145, 0, 0.004014 ], [ -0.0108, 0, -0.008305 ], [ 0.00054, 0, 0.002296 ], [ -0.00054, 0, -0.002296 ], [ 0.0108, 0, 0.008305 ], [ 0.008145, 0, -0.004014 ] ]

null

pbe

true

242723cafef7fd431787e38287d9804d_11_Ag2Bi4S6Br2

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

8

ABCD

BaNOYb

Ba1 N1 O1 Yb1

4

[ 1, 1, 1 ]

3

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

oqmd-5024908

[ [ 0, 0, 2.6953100000000023 ], [ 2.5619299999999985, 2.5619299999999985, 2.6953100000000023 ], [ 2.5619299999999985, 0, 2.6734300000000015 ], [ 0, 2.5619299999999985, 2.717200000000001 ], [ 0, 0, 0 ], [ 2.5619299999999985, 2.5619299999999985, 0 ], [ 2.5619299999999985, 0, 0 ], [ 0, 2.5619299999999985, 0 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

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

-44.29

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

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

null

pbe

false

f0a6abc223a4acad67a62e7065e46bd8_129_Ba2Yb2N2O2

[ "Ac", "Cs", "Ga" ]

3

ABC

AcCsGa

Ac1 Cs1 Ga1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.912870107, 3.912870107 ], [ 3.912870107, 0, 3.912870107 ], [ 3.912870107, 3.912870107, 0 ] ]

oqmd-5649382

[ [ 1.956440000000002, 1.956440000000002, 1.956440000000002 ], [ 0, 0, 0 ], [ 5.869310000000001, 5.869310000000001, 5.869310000000001 ] ]

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

[ "Ac", "Cs", "Ga" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.11459977, 0, 0 ], [ 0, 0.11459977, 0 ], [ 0, 0, 0.11459977 ] ]

-5.80169

[ 0, 0, 0 ]

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

-0.005169

null

pbe

false

0e53690a117cc963ffb5013eda31ab9d_216_Cs1Ac1Ga1

[ "K", "Ni", "Te", "V" ]

24

A3BCD

KNiTe3V

K1 Ni1 Te3 V1

4

[ 1, 1, 1 ]

3

[ [ 16.538422115, 0, 0 ], [ 0, 3.834694514, 0 ], [ 0, 0, 10.255914434 ] ]

oqmd-8958002

[ [ 4.02567, 0.95867, 0.43702 ], [ 12.29488, 0.95867, 4.69094 ], [ 4.24355, 2.8760199999999996, 5.56498 ], [ 12.512760000000002, 2.8760199999999996, 9.8189 ], [ 0.15300000000000002, 2.8760199999999996, 0.9775899999999996 ], [ 8.42221, 2.8760199999999996, 4.15037 ], [ 8.11622, 0.95867, 6.10555 ], [ 16.38543, 0.95867, 9.27833 ], [ 6.957050000000001, 2.8760199999999996, 0.66434 ], [ 15.0448, 0.95867, 1.22841 ], [ 10.32826, 2.8760199999999996, 2.50776 ], [ 2.05904, 2.8760199999999996, 2.6202 ], [ 6.775580000000001, 0.95867, 3.89955 ], [ 15.226259999999998, 2.8760199999999996, 4.46362 ], [ 1.31217, 0.95867, 5.7923 ], [ 9.76284, 2.8760199999999996, 6.35637 ], [ 14.47938, 0.95867, 7.63572 ], [ 6.21017, 0.95867, 7.74816 ], [ 1.49363, 2.8760199999999996, 9.02751 ], [ 9.58138, 0.95867, 9.59158 ], [ 8.53004, 0.95867, 1.9479999999999995 ], [ 0.26082, 0.95867, 3.1799599999999995 ], [ 16.277600000000003, 2.8760199999999996, 7.075959999999999 ], [ 8.00839, 2.8760199999999996, 8.30792 ] ]

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

[ "K", "K", "K", "K", "Ni", "Ni", "Ni", "Ni", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "V", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 7.57490708, 0, 0 ], [ 0, 6.73395453, 0 ], [ 0, 0, 5.69705651 ] ]

-111.814

[ -0.003, -0.003, -0.003, -0.003, -0.277, -0.276, -0.276, -0.277, -0.084, -0.054, -0.083, -0.082, -0.053, -0.084, -0.084, -0.053, -0.082, -0.083, -0.054, -0.084, 1.335, 1.335, 1.335, 1.335 ]

[ [ 0.012937, 0, 0.001055 ], [ 0.012937, 0, -0.001055 ], [ -0.012937, 0, 0.001055 ], [ -0.012937, 0, -0.001055 ], [ -0.030436, 0, -0.022786 ], [ -0.030436, 0, 0.022786 ], [ 0.030436, 0, -0.022786 ], [ 0.030436, 0, 0.022786 ], [ -0.023803, 0, -0.037877 ], [ -0.044389, 0, -0.022597 ], [ -0.01895, 0, 0.007061 ], [ -0.01895, 0, -0.007061 ], [ -0.044389, 0, 0.022597 ], [ -0.023803, 0, 0.037877 ], [ 0.023803, 0, -0.037877 ], [ 0.044389, 0, -0.022597 ], [ 0.01895, 0, 0.007061 ], [ 0.01895, 0, -0.007061 ], [ 0.044389, 0, 0.022597 ], [ 0.023803, 0, 0.037877 ], [ 0.038012, 0, -0.02471 ], [ 0.038012, 0, 0.02471 ], [ -0.038012, 0, -0.02471 ], [ -0.038012, 0, 0.02471 ] ]

3.18292

null

pbe

false

f1365d00689f4f0c9117c08a11e7662f_62_K4V4Ni4Te12

[ "C", "Fe", "Sn", "V" ]

8

A4B2CD

C2FeSnV4

C2 Fe1 Sn1 V4

4

[ 1, 1, 1 ]

3

[ [ 2.944840747, 0, 0 ], [ -1.472420373, 2.550306897, 0 ], [ 0, 0, 12.802796341 ] ]

oqmd-8901403

[ [ 1.4724200000000005, 0.8501, 2.997580000000001 ], [ 1.4724200000000005, 0.8501, 9.80522 ], [ 0, 0, 0 ], [ 1.2255492857501935e-16, 1.7002, 6.4014 ], [ 1.2255492857501935e-16, 1.7002, 1.86989 ], [ 0, 0, 4.10931 ], [ 0, 0, 8.69349 ], [ 1.2255492857501935e-16, 1.7002, 10.93291 ] ]

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

[ "C", "C", "Fe", "Sn", "V", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.5 ]

[ [ 24.89833432, 0, 0 ], [ 0, 24.89833432, 0 ], [ 0, 0, 13.90364059 ] ]

-68.2822

[ -0.006, -0.006, -1.579, -0.003, 0.222, -0.085, -0.082, 0.222 ]

[ [ 0, 0, 0.015859 ], [ 0, 0, -0.015859 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.183363 ], [ 0, 0, 0.01522 ], [ 0, 0, -0.01522 ], [ 0, 0, -0.183363 ] ]

-1.33391

null

pbe

false

ecce5ee794a4d4f5657f35391deebb27_187_V4Fe1Sn1C2

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

16

ABCD

MnNaOS

Mn1 Na1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.528328, 0, 0.109972 ], [ 0, 5.725313, 0 ], [ 0.004499, 0, 9.349965 ] ]

oqmd-3915876

[ [ 2.957199999999999, 1.5626800000000016, 0.4518399999999995 ], [ 5.351549999999998, 4.491220000000001, 0.8243600000000003 ], [ 0.1812900000000003, 1.628559999999998, 8.635580000000003 ], [ 2.5756299999999985, 4.425339999999999, 9.00809 ], [ 0.6860199999999985, 1.6774400000000005, 2.2511799999999993 ], [ 1.6411799999999974, 5.409610000000002, 4.278589999999998 ], [ 3.8916599999999986, 2.5469499999999976, 5.181349999999999 ], [ 4.846799999999999, 4.540089999999999, 7.20875 ], [ 1.3298400000000006, 0.20797999999999991, 0.3936299999999998 ], [ 1.349820000000001, 2.99178, 0.5420599999999998 ], [ 4.183010000000002, 0.1291299999999999, 8.917869999999997 ], [ 4.202990000000002, 3.07064, 9.066309999999998 ], [ 3.6181400000000026, 1.1128900000000024, 2.971610000000004 ], [ 4.540780000000001, 4.87501, 3.2525199999999974 ], [ 0.9920500000000017, 2.012350000000002, 6.207430000000003 ], [ 1.9146800000000008, 3.9755599999999984, 6.488319999999995 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.33385, 0, -0.19779 ], [ 0, 16.36216, 0 ], [ -0.19779, 0, 13.5717 ] ]

-88.3749

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

[ [ -0.003131, 0.007311, 0.005579 ], [ -0.01681, 0.012375, -0.006078 ], [ 0.01681, 0.012375, 0.006078 ], [ 0.003131, 0.007311, -0.005579 ], [ -0.018685, 0.015762, 0.016328 ], [ 0.011801, -0.056989, -0.060286 ], [ -0.011801, -0.056989, 0.060286 ], [ 0.018685, 0.015762, -0.016328 ], [ -0.019666, 0.012475, 0.002731 ], [ -0.009616, 0.007877, 0.02823 ], [ 0.009616, 0.007877, -0.02823 ], [ 0.019666, 0.012475, -0.002731 ], [ 0.00278, -0.023377, 0.0103 ], [ 0.010426, 0.024567, 0.030062 ], [ -0.010426, 0.024567, -0.030062 ], [ -0.00278, -0.023377, -0.0103 ] ]

19.599

null

pbe

false

3507979b9fd3fc56f9b08e2689085175_4_Na4Mn4S4O4

[ "Au", "In", "Li", "Lu", "Mg" ]

8

A2B2C2DE

Au2In2Li2LuMg

Au2 In2 Li2 Lu1 Mg1

5

[ 1, 1, 1 ]

3

[ [ 4.747191047, 0, 0 ], [ 0, 4.747191047, 0 ], [ 0, 0, 6.728976886 ] ]

oqmd-6814646

[ [ 2.3736, 0, 1.65473 ], [ 0, 2.3736, 5.074250000000001 ], [ 0, 0, 0 ], [ 2.3736, 2.3736, 3.3644900000000004 ], [ 0, 2.3736, 1.52157 ], [ 2.3736, 0, 5.207410000000001 ], [ 0, 0, 3.3644900000000004 ], [ 2.3736, 2.3736, 0 ] ]

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

[ "Au", "Au", "In", "In", "Li", "Li", "Lu", "Mg" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.125, 0.125 ]

[ [ 5.70980814, 0, 0 ], [ 0, 5.70980814, 0 ], [ 0, 0, 9.20928957 ] ]

-26.0183

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

[ [ 0, 0, -0.009914 ], [ 0, 0, 0.009914 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.000453 ], [ 0, 0, -0.000453 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002105

null

pbe

true

9ed0c4665157a42408f4dacd52fa1976_115_Li2Lu1Mg1In2Au2

[ "Ag", "Pd", "Re" ]

3

ABC

AgPdRe

Ag1 Pd1 Re1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.995272, 2.995272 ], [ 2.995272, 0, 2.995272 ], [ 2.995272, 2.995272, 0 ] ]

oqmd-3470056

[ [ 1.4976400000000012, 1.4976400000000012, 1.4976400000000012 ], [ 0, 0, 0 ], [ 4.492910000000001, 4.492910000000001, 4.492910000000001 ] ]

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

[ "Ag", "Pd", "Re" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 29.52143, 0, 0 ], [ 0, 29.52143, 0 ], [ 0, 0, 29.52143 ] ]

-17.3011

[ 0, 0, 0 ]

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

-0.01573

null

pbe

true

4cdb2d52e4cdfb081cde571d1aac673f_216_Re1Ag1Pd1

[ "As", "O", "Pd" ]

13

A8B3C2

As2O8Pd3

As2 O8 Pd3

3

[ 1, 1, 1 ]

3

[ [ 5.22149988, 0, 0 ], [ 2.148072625, 5.277756069, 0 ], [ 0.385115733, 1.91321616, 6.116646884 ] ]

oqmd-5529400

[ [ 4.884130000000002, 3.9374099999999994, 1.32414 ], [ 2.870559999999999, 3.2535699999999985, 4.792510000000002 ], [ 1.4731500000000015, 1.3346399999999985, 0.12788000000000024 ], [ 3.2250499999999964, 3.8321499999999977, 0.954400000000001 ], [ 5.472979999999998, 5.491270000000003, 2.0241499999999997 ], [ 5.337799999999998, 2.6638200000000007, 2.350740000000001 ], [ 2.4168899999999987, 4.527160000000002, 3.7659 ], [ 2.2817099999999977, 1.6997000000000004, 4.0924900000000015 ], [ 4.529639999999998, 3.3588200000000032, 5.162250000000002 ], [ 6.281539999999997, 5.856329999999997, 5.9887700000000015 ], [ 0, 0, 0 ], [ 1.8214700000000017, 1.599580000000001, 2.0933500000000027 ], [ 5.933220000000003, 5.5913900000000005, 4.0233 ] ]

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

[ "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "Pd", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.15384615384615383, 0.6153846153846154, 0.2307692307692308 ]

[ [ 57.03142391, 3.89590897, -4.5845069 ], [ 3.89590897, 64.53367076, -5.23103293 ], [ -4.5845069, -5.23103293, 57.19641594 ] ]

-73.3533

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

[ [ -0.008249, -0.037512, -0.016246 ], [ 0.008249, 0.037512, 0.016246 ], [ -0.013007, 0.002066, -0.006562 ], [ 0.012348, -0.028906, -0.013825 ], [ 0.024721, 0.04678, -0.005026 ], [ 0.008746, -0.006957, 0.035093 ], [ -0.008746, 0.006957, -0.035093 ], [ -0.024721, -0.04678, 0.005026 ], [ -0.012348, 0.028906, 0.013825 ], [ 0.013007, -0.002066, 0.006562 ], [ 0, 0, 0 ], [ 0.002819, 0.025855, 0.020205 ], [ -0.002819, -0.025855, -0.020205 ] ]

null

pbe

true

068fec5fd8ed40bdf484594f44a1c6ce_2_As2Pd3O8

[ "Au", "K", "Lu" ]

3

ABC

AuKLu

Au1 K1 Lu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.631873, 3.631873 ], [ 3.631873, 0, 3.631873 ], [ 3.631873, 3.631873, 0 ] ]

oqmd-3637839

[ [ 0, 0, 0 ], [ 1.8159400000000037, 1.8159400000000037, 1.8159400000000037 ], [ 5.44781, 5.44781, 5.44781 ] ]

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

[ "Au", "K", "Lu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.22045, 0, 0 ], [ 0, 1.22045, 0 ], [ 0, 0, 1.22045 ] ]

-8.74654

[ 0, 0, 0 ]

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

0.004281

null

pbe

true

0b090377d537023f995e638a366c2697_216_K1Lu1Au1

[ "As", "Ca", "Lu", "O" ]

8

ABCD

AsCaLuO

As1 Ca1 Lu1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.774223, 0, 0 ], [ 0, 4.774223, 0 ], [ 0, 0, 8.99235 ] ]

oqmd-3098883

[ [ 3.580669999999999, 3.580669999999999, 3.1814900000000015 ], [ 1.1935599999999993, 1.1935599999999993, 5.8108499999999985 ], [ 3.580669999999999, 3.580669999999999, 0.03491000000000004 ], [ 1.1935599999999993, 1.1935599999999993, 8.957459999999998 ], [ 3.580669999999999, 1.1935599999999993, 4.496179999999996 ], [ 1.1935599999999993, 3.580669999999999, 4.496179999999996 ], [ 3.580669999999999, 1.1935599999999993, 0 ], [ 1.1935599999999993, 3.580669999999999, 0 ] ]

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

[ "As", "As", "Ca", "Ca", "Lu", "Lu", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.57052, 0, 0 ], [ 0, 11.57052, 0 ], [ 0, 0, 8.19125 ] ]

-45.011

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

[ [ 0, 0, 0.028891 ], [ 0, 0, -0.028891 ], [ 0, 0, 0.048772 ], [ 0, 0, -0.048772 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00888

null

pbe

false

36600b13ef0b600eab09a87db438bbe8_129_Ca2Lu2As2O2

[ "Cs", "Ho", "O", "W" ]

12

A8B2CD

CsHoO8W2

Cs1 Ho1 O8 W2

4

[ 1, 1, 1 ]

3

[ [ 5.981165723, 0, 0 ], [ -2.990582862, 5.17984146, 0 ], [ 0, 0, 7.948382572 ] ]

oqmd-7741012

[ [ 0, 0, 3.97419 ], [ 0, 0, 0 ], [ 1.5124399999999998, 0.8732100000000002, 1.3608 ], [ 4.468730000000001, 0.8732100000000002, 1.3608 ], [ 2.99058, 3.43343, 1.3608 ], [ 2.99058, 1.72661, 3.70284 ], [ 1.798582021803217e-17, 3.45323, 4.24554 ], [ 1.4647341145940034e-16, 1.7464099999999998, 6.58758 ], [ -1.47815, 4.30664, 6.58758 ], [ 1.4781500000000003, 4.30664, 6.58758 ], [ 2.99058, 1.72661, 1.94029 ], [ 1.798582021803217e-17, 3.45323, 6.00809 ] ]

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

[ "Cs", "Ho", "O", "O", "O", "O", "O", "O", "O", "O", "W", "W" ]

2024-11-01 00:00:00

[ 0.08333333333333333, 0.08333333333333333, 0.6666666666666666, 0.16666666666666666 ]

[ [ 30.16205488, 0, 0 ], [ 0, 30.16205488, 0 ], [ 0, 0, 24.72553927 ] ]

-101.671

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.001137, 0.000656, -0.005996 ], [ -0.001137, 0.000656, -0.005996 ], [ 0, -0.001313, -0.005996 ], [ 0, 0, -0.038999 ], [ 0, 0, 0.038999 ], [ 0, 0.001313, 0.005996 ], [ 0.001137, -0.000656, 0.005996 ], [ -0.001137, -0.000656, 0.005996 ], [ 0, 0, 0.234233 ], [ 0, 0, -0.234233 ] ]

0.005133

null

pbe

false

668890bff772aa5a09cd67170123be4a_164_Cs1Ho1W2O8

[ "As", "K", "Ti" ]

3

ABC

AsKTi

As1 K1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.475058, 3.475058 ], [ 3.475058, 0, 3.475058 ], [ 3.475058, 3.475058, 0 ] ]

oqmd-3478188

[ [ 1.737530000000003, 1.737530000000003, 1.737530000000003 ], [ 0, 0, 0 ], [ 5.212590000000001, 5.212590000000001, 5.212590000000001 ] ]

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

[ "As", "K", "Ti" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.85355, 0, 0 ], [ 0, 0.85355, 0 ], [ 0, 0, 0.85355 ] ]

-10.3363

[ 0, 0, 0 ]

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

1.99959

null

pbe

false

f5a4a9fcaf30fb4831513f41d073d86f_216_K1Ti1As1

[ "Hg", "Li", "Sm", "Te" ]

24

A3BCD

HgLiSmTe3

Hg1 Li1 Sm1 Te3

4

[ 1, 1, 1 ]

3

[ [ 12.827812, 0, 0 ], [ 0, 4.375238, 0 ], [ 0, 0, 13.763825 ] ]

oqmd-4702307

[ [ 3.675999999999994, 0, 3.1813000000000016 ], [ 10.089899999999998, 2.1876200000000003, 3.7006200000000047 ], [ 2.7379100000000025, 0, 10.063219999999994 ], [ 9.151809999999994, 2.1876200000000003, 10.58252 ], [ 0.12581000000000006, 0, 1.5643700000000014 ], [ 6.539710000000006, 2.1876200000000003, 5.317550000000005 ], [ 6.288090000000003, 0, 8.446279999999996 ], [ 12.702, 2.1876200000000003, 12.199459999999998 ], [ 8.697820000000005, 0, 0.8207199999999993 ], [ 2.283920000000001, 2.1876200000000003, 6.061190000000001 ], [ 10.54389, 0, 7.702639999999999 ], [ 4.129989999999996, 2.1876200000000003, 12.943099999999994 ], [ 11.024559999999996, 2.1876200000000003, 0.9212400000000004 ], [ 5.42361, 0, 1.03371 ], [ 1.7500199999999988, 2.1876200000000003, 3.0379100000000063 ], [ 8.163920000000005, 0, 3.844009999999999 ], [ 11.837510000000004, 2.1876200000000003, 5.848200000000002 ], [ 4.610660000000006, 0, 5.960680000000006 ], [ 8.21716, 2.1876200000000003, 7.803139999999995 ], [ 0.9903000000000004, 0, 7.915629999999997 ], [ 4.663889999999998, 2.1876200000000003, 9.91983 ], [ 11.077799999999996, 0, 10.725909999999995 ], [ 7.404210000000006, 2.1876200000000003, 12.730109999999996 ], [ 1.8032399999999984, 0, 12.84259 ] ]

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

[ "Hg", "Hg", "Hg", "Hg", "Li", "Li", "Li", "Li", "Sm", "Sm", "Sm", "Sm", "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 ]

[ [ 2.70492, 0, 0 ], [ 0, 3.02934, 0 ], [ 0, 0, 2.81207 ] ]

-85.1721

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

[ [ -0.013006, 0, 0.012375 ], [ -0.013006, 0, -0.012375 ], [ 0.013006, 0, 0.012375 ], [ 0.013006, 0, -0.012375 ], [ 0.002399, 0, 0.001526 ], [ 0.002399, 0, -0.001526 ], [ -0.002399, 0, 0.001526 ], [ -0.002399, 0, -0.001526 ], [ 0.005524, 0, -0.011952 ], [ 0.005524, 0, 0.011952 ], [ -0.005524, 0, -0.011952 ], [ -0.005524, 0, 0.011952 ], [ 0.007058, 0, 0.007324 ], [ -0.000356, 0, -0.013196 ], [ -0.016477, 0, -0.011414 ], [ -0.016477, 0, 0.011414 ], [ -0.000356, 0, 0.013196 ], [ 0.007058, 0, -0.007324 ], [ -0.007058, 0, 0.007324 ], [ 0.000356, 0, -0.013196 ], [ 0.016477, 0, -0.011414 ], [ 0.016477, 0, 0.011414 ], [ 0.000356, 0, 0.013196 ], [ -0.007058, 0, -0.007324 ] ]

0.006192

null

pbe

true

1e3dd46a0e6fb96417148ed731631372_62_Li4Sm4Hg4Te12

[ "N", "O", "Th", "Zr" ]

8

ABCD

NOThZr

N1 O1 Th1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 4.007304, 0, 0 ], [ 0, 5.325018, 0 ], [ 0.000001, 0, 6.558519 ] ]

oqmd-3965866

[ [ 3.062978090023071e-7, 5.1451100000000025, 2.0088600000000016 ], [ 6.9370234347114e-7, 2.4825999999999993, 4.5496599999999985 ], [ 2.0036500000000013, 1.9370900000000024, 0.7179199999999983 ], [ 2.0036500000000004, 4.599590000000002, 5.840600000000001 ], [ 3.27732526199894e-7, 2.437889999999999, 2.149440000000003 ], [ 6.722691510080249e-7, 5.10041, 4.409090000000001 ], [ 2.0036600000000018, 5.144999999999998, 1.3170799999999985 ], [ 2.00366, 2.4824899999999994, 5.241440000000002 ] ]

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

[ "N", "N", "O", "O", "Th", "Th", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 61.87206, 0, 0.00001 ], [ 0, 11.23973, 0 ], [ 0.00001, 0, 41.54917 ] ]

-71.8628

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

[ [ 0, -0.037189, 0.01261 ], [ 0, -0.037189, -0.01261 ], [ 0, 0.0052, 0.042945 ], [ 0, 0.0052, -0.042945 ], [ 0, 0.012434, 0.046437 ], [ 0, 0.012434, -0.046437 ], [ 0, 0.019555, -0.051398 ], [ 0, 0.019555, 0.051398 ] ]

0.010245

null

pbe

false

ace671a4b2fe04221ee613525a6602df_26_Th2Zr2N2O2

[ "Ga", "O" ]

6

A2B

Ga2O

Ga2 O1

2

[ 1, 1, 1 ]

3

[ [ 5.935624, 0, 0 ], [ 0, 5.935624, 0 ], [ 0, 0, 2.873509 ] ]

oqmd-4153785

[ [ 1.8881099999999995, 1.8881099999999995, 0 ], [ 4.047509999999998, 4.047509999999998, 0 ], [ 4.8559199999999985, 1.0796999999999992, 1.4367499999999995 ], [ 1.0796999999999992, 4.8559199999999985, 1.4367499999999995 ], [ 0, 0, 0 ], [ 2.9678099999999987, 2.9678099999999987, 1.4367499999999995 ] ]

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

[ "Ga", "Ga", "Ga", "Ga", "O", "O" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 70.73726, 0, 0 ], [ 0, 70.73726, 0 ], [ 0, 0, 19.15868 ] ]

-24.1901

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

[ [ -0.041074, -0.041074, 0 ], [ 0.041074, 0.041074, 0 ], [ -0.041074, 0.041074, 0 ], [ 0.041074, -0.041074, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

bee12f834bba170e3af2aca25c1069b4_136_Ga4O2

[ "Ga", "Ir", "Pt" ]

5

A2B2C

Ga2Ir2Pt

Ga2 Ir2 Pt1

3

[ 1, 1, 1 ]

3

[ [ -1.895845, 1.895845, 5.717475 ], [ 1.895845, -1.895845, 5.717475 ], [ 1.895845, 1.895845, -5.717475 ] ]

oqmd-4104511

[ [ -4.954636054658188e-17, 4.954636054658188e-17, 4.518570000000007 ], [ 5.071514783575602e-17, -5.071514783575602e-17, 6.916380000000006 ], [ -8.953948375030841e-17, 1.895850000000001, 2.8587399999999974 ], [ 1.895850000000001, -8.953948375030841e-17, 2.8587399999999974 ], [ 0, 0, 0 ] ]

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

[ "Ga", "Ga", "Ir", "Ir", "Pt" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 9.40634, 0, 0 ], [ 0, 9.40634, 0 ], [ 0, 0, 13.74867 ] ]

-29.1997

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.025544 ], [ 0, 0, -0.025544 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.044641

null

pbe

true

f0ed2382ad90073fce39afd3ea2746a8_139_Ga2Ir2Pt1

[ "B", "Be", "Ta" ]

6

A4BC

B4BeTa

B4 Be1 Ta1

3

[ 1, 1, 1 ]

3

[ [ 2.977753948, 0, 0 ], [ -1.488876974, 2.578810565, 0 ], [ 0, 0, 6.513495741 ] ]

oqmd-5897888

[ [ 1.4888799999999998, 0.8596, 1.4925 ], [ -1.6031113516513563e-16, 1.71921, 1.4925 ], [ 1.4888799999999998, 0.8596, 5.020999999999999 ], [ -1.6031113516513563e-16, 1.71921, 5.020999999999999 ], [ 0, 0, 0 ], [ 0, 0, 3.25675 ] ]

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

[ "B", "B", "B", "B", "Be", "Ta" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 14.34418832, 0, 0 ], [ 0, 14.34418832, 0 ], [ 0, 0, 4.91624545 ] ]

-43.7532

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

[ [ 0, 0, 0.004032 ], [ 0, 0, 0.004032 ], [ 0, 0, -0.004032 ], [ 0, 0, -0.004032 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.007123

null

pbe

true

c011000a15a038019d26c38aec563988_191_Ta1Be1B4

[ "Fe", "Ge", "Nd" ]

12

A3B2C

Fe3Ge2Nd

Fe3 Ge2 Nd1

3

[ 1, 1, 1 ]

3

[ [ 4.050008714, 0, 0 ], [ -2.025004357, 3.507410432, 0 ], [ 0, 0, 13.815002786 ] ]

oqmd-7754370

[ [ 0, 0, 0 ], [ 2.025, 1.16914, 0.8867800000000001 ], [ 2.025, 1.16914, 6.02072 ], [ 0, 0, 6.907500000000001 ], [ -5.933067947276984e-17, 2.33827, 7.79428 ], [ -5.933067947276984e-17, 2.33827, 12.928220000000003 ], [ -5.933067947276984e-17, 2.33827, 1.5194500000000002 ], [ -5.933067947276984e-17, 2.33827, 5.38805 ], [ 2.025, 1.16914, 8.426950000000001 ], [ 2.025, 1.16914, 12.295550000000002 ], [ 0, 0, 3.4537500000000003 ], [ 0, 0, 10.36125 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Ge", "Ge", "Ge", "Ge", "Nd", "Nd" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 6.43612282, 0, 0 ], [ 0, 6.43612282, 0 ], [ 0, 0, 5.13172727 ] ]

-82.6571

[ 2.565, 1.478, 1.485, 2.569, 1.485, 1.478, -0.059, -0.059, -0.059, -0.059, -0.094, -0.094 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.03913 ], [ 0, 0, -0.03913 ], [ 0, 0, 0 ], [ 0, 0, 0.03913 ], [ 0, 0, -0.03913 ], [ 0, 0, -0.050849 ], [ 0, 0, 0.050849 ], [ 0, 0, -0.050849 ], [ 0, 0, 0.050849 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

10.4387

null

pbe

true

7fd4cf0a08f7db3b4e96cb70a5dd285a_194_Nd2Fe6Ge4

[ "Ta", "Tc", "Ti" ]

4

A2BC

Ta2TcTi

Ta2 Tc1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.211404508, 3.211404508 ], [ 3.211404508, 0, 3.211404508 ], [ 3.211404508, 3.211404508, 0 ] ]

oqmd-4849881

[ [ 3.2113999999999976, 3.2113999999999976, 3.2113999999999976 ], [ 4.817109999999999, 4.817109999999999, 4.817109999999999 ], [ 0, 0, 0 ], [ 1.605700000000002, 1.605700000000002, 1.605700000000002 ] ]

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

[ "Ta", "Ta", "Tc", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 8.38289894, 0, 0 ], [ 0, 8.38289894, 0 ], [ 0, 0, 8.38289894 ] ]

-42.4965

[ 0.003, 0, 0, 0.005 ]

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

0.021974

null

pbe

false

3ddb16b22193abfbb79889c20c3ee940_216_Ta2Ti1Tc1

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

8

ABCD

BaOSeZn

Ba1 O1 Se1 Zn1

4

[ 1, 1, 1 ]

3

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

oqmd-3467697

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

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

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

-34.9641

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

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

null

pbe

true

926f98bccbc59625f0f45a9a31712421_129_Ba2Zn2Se2O2

[ "Cr", "H", "Na", "Os" ]

10

A6B2CD

CrH6Na2Os

Cr1 H6 Na2 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.565087015, 3.565087015 ], [ 3.565087015, 0, 3.565087015 ], [ 3.565087015, 3.565087015, 0 ] ]

oqmd-6455295

[ [ 3.5650899999999996, 3.5650899999999996, 3.5650899999999996 ], [ 1.7355299999999998, 3.5650899999999996, 3.5650899999999996 ], [ 3.5650899999999996, 1.7355299999999998, 3.5650899999999996 ], [ 3.5650899999999996, 3.5650899999999996, 5.39465 ], [ 3.5650899999999996, 3.5650899999999996, 1.73553 ], [ 3.5650899999999996, 5.39465, 3.5650899999999996 ], [ 5.39465, 3.5650899999999996, 3.5650899999999996 ], [ 1.7825399999999998, 1.7825399999999998, 1.7825399999999998 ], [ 5.34763, 5.34763, 5.34763 ], [ 0, 0, 0 ] ]

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

[ "Cr", "H", "H", "H", "H", "H", "H", "Na", "Na", "Os" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 27.0492105, 0, 0 ], [ 0, 27.0492105, 0 ], [ 0, 0, 27.0492105 ] ]

-43.7919

[ 3.573, -0.013, -0.018, -0.014, -0.014, -0.018, -0.013, 0.001, 0.001, 0.306 ]

[ [ 0, 0, 0 ], [ -0.031361, 0, 0 ], [ 0, -0.031361, 0 ], [ 0, 0, 0.031361 ], [ 0, 0, -0.031361 ], [ 0, 0.031361, 0 ], [ 0.031361, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.00028

null

pbe

false

a1d9dd26a0d1461fda88963592f756d3_225_Na2Cr1H6Os1

[ "Cs", "Mn", "Te", "Zr" ]

12

A3BCD

CsMnTe3Zr

Cs1 Mn1 Te3 Zr1

4

[ 1, 1, 1 ]

3

[ [ 10.106935419, 0, 0 ], [ 0, 4.241459761, 0 ], [ -4.840120396, 0, 9.75439656 ] ]

oqmd-9027545

[ [ 6.05161, 3.18109, 2.51122 ], [ -0.7847900000000003, 1.06036, 7.24317 ], [ 2.30017, 1.06036, 3.78768 ], [ 2.9666399999999995, 3.18109, 5.966710000000001 ], [ 3.09557, 1.06036, 1.27564 ], [ 9.05136, 1.06036, 1.51029 ], [ 0.71317, 3.18109, 4.36763 ], [ 4.553649999999999, 1.06036, 5.38677 ], [ -3.78454, 3.18109, 8.24411 ], [ 2.171239999999999, 3.18109, 8.47875 ], [ 1.0078, 3.18109, 1.41176 ], [ 4.259019999999999, 1.06036, 8.34264 ] ]

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

[ "Cs", "Cs", "Mn", "Mn", "Te", "Te", "Te", "Te", "Te", "Te", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 2.98987869, 0, -0.16498735 ], [ 0, 3.20543067, 0 ], [ -0.16498735, 0, 3.36212289 ] ]

-64.8454

[ 0.003, 0.003, 3.809, 3.809, 0.018, 0.027, 0.042, 0.042, 0.027, 0.018, -0.215, -0.215 ]

[ [ -0.00045, 0, -0.019485 ], [ 0.00045, 0, 0.019485 ], [ -0.006033, 0, 0.007049 ], [ 0.006033, 0, -0.007049 ], [ 0.01614, 0, -0.026739 ], [ 0.021877, 0, 0.002924 ], [ -0.029, 0, 0.020146 ], [ 0.029, 0, -0.020146 ], [ -0.021877, 0, -0.002924 ], [ -0.01614, 0, 0.026739 ], [ -0.023832, 0, -0.005585 ], [ 0.023832, 0, 0.005585 ] ]

8.03454

null

pbe

false

47f894a202543cfa91598237205e0752_11_Cs2Zr2Mn2Te6

[ "In", "K", "Te", "Zn" ]

12

A3BCD

InKTe3Zn

In1 K1 Te3 Zn1

4

[ 1, 1, 1 ]

3

[ [ 2.15272266, -7.744149944, 0 ], [ 2.15272266, 7.744149944, 0 ], [ 0, 0, 11.90322179 ] ]

oqmd-9020759

[ [ 0, 0, 0 ], [ 0, 0, 5.95161 ], [ 2.15272, -3.8649399999999994, 2.97581 ], [ 2.15272, 3.8649399999999994, 8.92742 ], [ 2.15272, 1.97886, 0.65187 ], [ 2.1527200000000004, 6.727340000000002, 2.97581 ], [ 2.15272, 1.97886, 5.29974 ], [ 2.15272, -1.97886, 6.60348 ], [ 2.1527200000000004, -6.7273400000000025, 8.92742 ], [ 2.15272, -1.97886, 11.25135 ], [ 2.15272, 0.6184500000000005, 2.97581 ], [ 2.15272, -0.61845, 8.92742 ] ]

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

[ "In", "In", "K", "K", "Te", "Te", "Te", "Te", "Te", "Te", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 2.80685924, 0, 0 ], [ 0, 2.05379217, 0 ], [ 0, 0, 3.20086338 ] ]

-35.5631

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.032144, 0 ], [ 0, -0.032144, 0 ], [ 0, -0.03179, -0.015094 ], [ 0, -0.008037, 0 ], [ 0, -0.03179, 0.015094 ], [ 0, 0.03179, -0.015094 ], [ 0, 0.008037, 0 ], [ 0, 0.03179, 0.015094 ], [ 0, -0.001751, 0 ], [ 0, 0.001751, 0 ] ]

null

pbe

true

9580fa999c9599259e2b293451282e3d_63_K2Zn2In2Te6

[ "Co", "Pr", "Th" ]

3

ABC

CoPrTh

Co1 Pr1 Th1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.393527504, 3.393527504 ], [ 3.393527504, 0, 3.393527504 ], [ 3.393527504, 3.393527504, 0 ] ]

oqmd-7017791

[ [ 0, 0, 0 ], [ 3.393530000000001, 3.393530000000001, 3.393530000000001 ], [ 1.6967600000000005, 1.6967600000000005, 1.6967600000000005 ] ]

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

[ "Co", "Pr", "Th" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -3.83979474, 0, 0 ], [ 0, -3.83979474, 0 ], [ 0, 0, -3.83979474 ] ]

-17.0199

[ 0.003, -0.001, -0.002 ]

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

-0.006351

null

pbe

true

5da9aeb256a4658a9ca4503d5361bf54_216_Pr1Th1Co1

[ "Cs", "Cu", "F" ]

12

A3B2C

CsCu2F3

Cs1 Cu2 F3

3

[ 1, 1, 1 ]

3

[ [ 3.516047021, -5.961355822, 0 ], [ 3.516047021, 5.961355822, 0 ], [ 0, 0, 4.885083022 ] ]

oqmd-7912820

[ [ 3.5160500000000003, -2.40812, 1.22127 ], [ 3.5160500000000003, 2.40812, 3.66381 ], [ 1.2958400000000003, -1.1892264313334416e-17, 0 ], [ 5.736260000000001, 3.4288792017078495e-16, 0 ], [ 1.2958400000000003, -1.1892264313334416e-17, 2.44254 ], [ 5.736260000000001, 3.4288792017078495e-16, 2.44254 ], [ 1.88601, 1.4129499999999997, 1.22127 ], [ 5.146090000000001, 1.4129500000000004, 1.22127 ], [ 3.5160500000000003, 4.39858, 1.22127 ], [ 3.5160500000000003, -4.39858, 3.66381 ], [ 1.8860099999999995, -1.4129499999999997, 3.66381 ], [ 5.14609, -1.41295, 3.66381 ] ]

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

[ "Cs", "Cs", "Cu", "Cu", "Cu", "Cu", "F", "F", "F", "F", "F", "F" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ [ 26.58794853, 0, 0 ], [ 0, 44.67146783, 0 ], [ 0, 0, 41.68678951 ] ]

-45.6115

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

[ [ 0, 0.000645, 0 ], [ 0, -0.000645, 0 ], [ -0.01197, 0, 0 ], [ 0.01197, 0, 0 ], [ -0.01197, 0, 0 ], [ 0.01197, 0, 0 ], [ 0.010711, 0.012287, 0 ], [ -0.010711, 0.012287, 0 ], [ 0, 0.013654, 0 ], [ 0, -0.013654, 0 ], [ 0.010711, -0.012287, 0 ], [ -0.010711, -0.012287, 0 ] ]

null

pbe

true

a83c3707c66092d2d9d19d27b33568ee_63_Cs2Cu4F6

[ "Hg", "Si", "Ta" ]

4

A2BC

HgSi2Ta

Hg1 Si2 Ta1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.287089276, 3.287089276 ], [ 3.287089276, 0, 3.287089276 ], [ 3.287089276, 3.287089276, 0 ] ]

oqmd-7270353

[ [ 1.6435400000000002, 1.6435400000000002, 1.6435400000000002 ], [ 0, 0, 0 ], [ 4.93063, 4.93063, 4.93063 ], [ 3.2870900000000005, 3.2870900000000005, 3.2870900000000005 ] ]

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

[ "Hg", "Si", "Si", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.61348807, 0, 0 ], [ 0, 4.61348807, 0 ], [ 0, 0, 4.61348807 ] ]

-19.9599

[ 0.003, 0.001, -0.003, 0.109 ]

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

0.177789

null

pbe

true

9c8d315deb7432ad536b8d7ca6551a49_216_Ta1Si2Hg1

[ "La", "O", "Pt" ]

12

A7B4C

La4O7Pt

La4 O7 Pt1

3

[ 1, 1, 1 ]

3

[ [ 6.673744, -2.030337, 0 ], [ 6.673744, 2.030337, 0 ], [ -6.356049, 0, 6.817449 ] ]

oqmd-3949650

[ [ 8.99783, -8.08883143222803e-17, 1.0939599999999972 ], [ 5.341719999999999, -7.315462882235686e-17, 2.6381799999999993 ], [ 1.649719999999998, 2.0462924085635005e-17, 4.179259999999999 ], [ -2.0063899999999997, 1.8837228582032896e-17, 5.723500000000002 ], [ 6.673739999999997, -4.308726244437878e-17, 0 ], [ 11.4416, 9.540956466971432e-17, 0.750650000000003 ], [ 2.970269999999999, -3.355460965744054e-18, 2.1020300000000005 ], [ 7.801949999999999, -6.72425615902233e-17, 3.0535499999999978 ], [ -0.8105000000000033, -2.674138101493804e-17, 3.7639100000000014 ], [ 4.021170000000001, -4.026494440696857e-18, 4.71543 ], [ -4.450150000000003, 7.501274292926149e-18, 6.066800000000002 ], [ 0, 0, 0 ] ]

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

[ "La", "La", "La", "La", "O", "O", "O", "O", "O", "O", "O", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5833333333333334, 0.08333333333333333 ]

[ [ 35.2412, 0, -0.42105 ], [ 0, 28.44447, 0 ], [ -0.42105, 0, 32.77978 ] ]

-95.7028

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

[ [ 0.0179, 0, 0.040849 ], [ 0.010426, 0, -0.000492 ], [ -0.010426, 0, 0.000492 ], [ -0.0179, 0, -0.040849 ], [ 0, 0, 0 ], [ -0.005272, 0, 0.018399 ], [ -0.014478, 0, -0.060362 ], [ -0.001094, 0, 0.017753 ], [ 0.001094, 0, -0.017753 ], [ 0.014478, 0, 0.060362 ], [ 0.005272, 0, -0.018399 ], [ 0, 0, 0 ] ]

0.000123

null

pbe

true

d389610f6898012b574d85843d25f238_12_La4Pt1O7

[ "F", "Mn" ]

4

A3B

F3Mn

F3 Mn1

2

[ 1, 1, 1 ]

3

[ [ 2.257112413, 1.303144459, 2.487577213 ], [ -2.257112413, 1.303144459, 2.487577213 ], [ 0, -2.606288919, 2.487577213 ] ]

oqmd-7920000

[ [ 0.7795000000000001, 1.3501299999999998, 3.73137 ], [ -1.559, 4.460922346035009e-17, 3.731370000000001 ], [ 0.7795000000000002, -1.3501300000000005, 3.731370000000001 ], [ 0, 0, 0 ] ]

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

[ "F", "F", "F", "Mn" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 90.55709509, 0, 0 ], [ 0, 90.55709509, 0 ], [ 0, 0, 101.45507473 ] ]

-23.4818

[ 0.022, 0.068, 0.043, 3.705 ]

[ [ -0.006958, -0.012051, 0 ], [ 0.013915, 0, 0 ], [ -0.006958, 0.012051, 0 ], [ 0, 0, 0 ] ]

3.99892

null

pbe

false

10038d94567af11aeb50c386c1f57f8b_155_Mn1F3

[ "Ti", "Tm" ]

14

A4B3

Ti4Tm3

Ti4 Tm3

2

[ 1, 1, 1 ]

3

[ [ 5.577518, 6.442971, 0 ], [ -2.786971, 8.05217, 0 ], [ 0, 0, 4.882665 ] ]

oqmd-2653643

[ [ 5.3359, 6.306329999999999, 0 ], [ 3.0280300000000033, 4.690759999999999, 0 ], [ -0.0007800000000020395, 3.221100000000003, 0 ], [ 2.7935799999999995, 11.551399999999996, 0 ], [ 1.6221000000000003, 3.3627400000000023, 2.44133 ], [ 4.889629999999998, 8.18801, 2.44133 ], [ -0.9332000000000016, 4.555100000000005, 2.44133 ], [ 1.8618200000000036, 12.88446, 2.44133 ], [ 2.9988400000000004, 8.160820000000003, 0 ], [ -0.01029000000000182, 6.206329999999995, 0 ], [ -0.19695000000000285, 9.78994, 0 ], [ 2.058549999999999, 6.315079999999995, 2.44133 ], [ 1.8718199999999992, 9.89972, 2.44133 ], [ -1.138160000000002, 7.944000000000003, 2.44133 ] ]

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.42857142857142855 ]

[ [ 5.8939, 0.13955, 0 ], [ 0.13955, 5.63006, 0 ], [ 0, 0, 4.64618 ] ]

-86.6311

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

[ [ 0.004638, -0.007253, 0 ], [ -0.001202, 0.007729, 0 ], [ 0.004902, -0.002495, 0 ], [ -0.015317, -0.002507, 0 ], [ -0.016659, -0.01091, 0 ], [ 0.000929, 0.02139, 0 ], [ 0.027817, -0.009607, 0 ], [ -0.003319, 0.002393, 0 ], [ 0.007916, 0.013738, 0 ], [ 0.014234, -0.009542, 0 ], [ -0.021191, -0.001311, 0 ], [ 0.013502, 0.002278, 0 ], [ -0.021631, 0.003751, 0 ], [ 0.00538, -0.007654, 0 ] ]

0.023272

null

pbe

false

f27b9afa18393a1674b840d17273baad_176_Tm6Ti8

[ "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-5646886

[ [ 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

[ "Dy", "Pt", "Si" ]

8

A2BC

DyPt2Si

Dy1 Pt2 Si1

3

[ 1, 1, 1 ]

3

[ [ 4.119492993, 0, 0 ], [ 0, 5.848850879, 0 ], [ 0, 0, 6.772837427 ] ]

oqmd-6868953

[ [ 0, 1.1459, 2.21886 ], [ 0, 4.70295, 5.60528 ], [ 2.05975, 0.29821, 0.30658 ], [ 0, 3.868679999999999, 2.68079 ], [ 2.05975, 5.550639999999999, 3.693 ], [ 0, 1.98017, 6.06721 ], [ 2.05975, 4.13055, 1.56661 ], [ 2.05975, 1.71831, 4.95303 ] ]

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

[ "Dy", "Dy", "Pt", "Pt", "Pt", "Pt", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 13.13769992, 0, 0 ], [ 0, 13.60299899, 0 ], [ 0, 0, 2.14957914 ] ]

-51.2674

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

[ [ 0, -0.009174, 0.041162 ], [ 0, 0.009174, 0.041162 ], [ 0, -0.012968, -0.021882 ], [ 0, 0.009827, -0.010445 ], [ 0, 0.012968, -0.021882 ], [ 0, -0.009827, -0.010445 ], [ 0, 0.024699, -0.008835 ], [ 0, -0.024699, -0.008835 ] ]

-0.002562

null

pbe

true

98d6a51dbbdc51ee2070b49717086a12_26_Dy2Si2Pt4

[ "Co", "Mo", "Na" ]

3

ABC

CoMoNa

Co1 Mo1 Na1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.922988, 2.922988 ], [ 2.922988, 0, 2.922988 ], [ 2.922988, 2.922988, 0 ] ]

oqmd-3327488

[ [ 0, 0, 0 ], [ 1.4614900000000022, 1.4614900000000022, 1.4614900000000022 ], [ 4.384479999999998, 4.384479999999998, 4.384479999999998 ] ]

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

[ "Co", "Mo", "Na" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 16.94426, 0, 0 ], [ 0, 16.94426, 0 ], [ 0, 0, 16.94426 ] ]

-15.5835

[ 0, 0, 0 ]

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

0.838137

null

pbe

true

9c921ab0014466afa170d42141ffb9ce_216_Na1Co1Mo1

[ "P", "V", "Zr" ]

12

ABC

PVZr

P1 V1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 6.627585162, 0, 0 ], [ 0, 3.512489345, 0 ], [ 0, 0, 7.905117876 ] ]

oqmd-7930208

[ [ 4.89183, 0.8781200000000001, 1.08011 ], [ 1.5780400000000003, 0.8781200000000001, 2.87245 ], [ 5.04955, 2.6343700000000005, 5.032670000000001 ], [ 1.7357600000000002, 2.6343700000000005, 6.825010000000001 ], [ 2.46581, 0.8781200000000001, 0.4504000000000001 ], [ 5.7796, 0.8781200000000001, 3.5021600000000004 ], [ 0.8479799999999998, 2.6343700000000005, 4.40296 ], [ 4.16178, 2.6343700000000005, 7.45472 ], [ 0.2578, 2.6343700000000005, 1.34044 ], [ 3.5715900000000005, 2.6343700000000005, 2.6121200000000004 ], [ 3.0559899999999995, 0.8781200000000001, 5.293 ], [ 6.36979, 0.8781200000000001, 6.564680000000001 ] ]

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

[ "P", "P", "P", "P", "V", "V", "V", "V", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.60905202, 0, 0 ], [ 0, 8.75474436, 0 ], [ 0, 0, 5.60795648 ] ]

-104.793

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

[ [ 0.009663, 0, 0.004446 ], [ 0.009663, 0, -0.004446 ], [ -0.009663, 0, 0.004446 ], [ -0.009663, 0, -0.004446 ], [ -0.003413, 0, 0.037539 ], [ -0.003413, 0, -0.037539 ], [ 0.003413, 0, 0.037539 ], [ 0.003413, 0, -0.037539 ], [ 0.018222, 0, -0.012631 ], [ 0.018222, 0, 0.012631 ], [ -0.018222, 0, -0.012631 ], [ -0.018222, 0, 0.012631 ] ]

0.019095

null

pbe

false

be5ba8540b483e5c7a05aa06d11c55fc_62_Zr4V4P4

[ "Ca", "Cd", "Gd", "Mg" ]

9

A3B3C2D

Ca2Cd3GdMg3

Ca2 Cd3 Gd1 Mg3

4

[ 1, 1, 1 ]

3

[ [ 4.345789188, 0, 0 ], [ 0, 6.884017167, 3.961747001 ], [ 0, -6.884017167, 3.961747001 ] ]

oqmd-9891201

[ [ 0, 4.0422, 5.590870000000001 ], [ 0, -4.042200000000002, 5.59087 ], [ 2.17289, 2.27179, 3.97377 ], [ 2.17289, -2.2717900000000006, 3.973769999999999 ], [ 0, -2.743041790530575e-15, 7.915419999999998 ], [ 0, -1.2316692304489296e-15, 4.663389999999999 ], [ 2.17289, -5.593815980501902e-16, 1.9738099999999996 ], [ 2.17289, 1.680089999999999, 6.929529999999999 ], [ 2.17289, -1.6800900000000014, 6.929529999999999 ] ]

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

[ "Ca", "Ca", "Cd", "Cd", "Cd", "Gd", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.3333333333333333 ]

[ [ 7.61831644, 0, 0 ], [ 0, 7.2002093, 0 ], [ 0, 0, 7.59999551 ] ]

-18.2404

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

[ [ 0, 0.013013, -0.012753 ], [ 0, -0.013013, -0.012753 ], [ 0, 0.007022, 0.009485 ], [ 0, -0.007022, 0.009485 ], [ 0, 0, 0.011207 ], [ 0, 0, 0.006318 ], [ 0, 0, 0.012718 ], [ 0, -0.007567, -0.011854 ], [ 0, 0.007567, -0.011854 ] ]

0.006914

null

pbe

false

4915c1be390d6010ee4b4d430d17eb1c_38_Ca2Gd1Mg3Cd3

[ "Ni", "O", "Si" ]

20

A3BC

NiO3Si

Ni1 O3 Si1

3

[ 1, 1, 1 ]

3

[ [ 4.744658679, 0, 0 ], [ -0.010064627, 5.764347283, 0 ], [ 0, 0, 7.503143887 ] ]

oqmd-8979657

[ [ -0.0025146607295780444, 1.44023, 0 ], [ -0.007549971014340079, 4.32412, 0 ], [ -0.007546950411337664, 4.3223899999999995, 3.75088 ], [ -0.002517663872447498, 1.4419499999999998, 3.7522600000000006 ], [ 1.1632699999999998, 2.8830199999999997, 0.57902 ], [ 1.16323, 0.00078, 0.59508 ], [ 3.06048, 1.44368, 1.87556 ], [ 3.05545, 4.32586, 1.8759999999999997 ], [ 1.1582, 2.8829499999999997, 3.1564899999999994 ], [ 1.1683100000000002, 0.00084, 3.17254 ], [ 3.56629, 5.763509999999999, 4.3306 ], [ 3.57639, 2.88139, 4.34665 ], [ 1.67915, 1.43849, 5.62714 ], [ 1.67411, 4.32067, 5.62758 ], [ 3.571359999999999, 5.763559999999999, 6.908060000000001 ], [ 3.57133, 2.8813299999999997, 6.92412 ], [ 2.138170000000001, 2.8833499999999996, 1.86955 ], [ 2.14321, 0.00118, 1.88202 ], [ 2.59139, 5.76317, 5.62112 ], [ 2.59642, 2.881, 5.63359 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 37.01164832, 1.5328068, -0.00229052 ], [ 1.5328068, 34.28501147, 0.00214341 ], [ -0.00229052, 0.00214341, 86.68114723 ] ]

-132.566

[ 1.812, 1.812, 1.812, 1.812, 0.06, 0.059, 0.03, 0.03, 0.059, 0.06, 0.06, 0.059, 0.03, 0.03, 0.059, 0.06, 0.007, 0.007, 0.007, 0.007 ]

[ [ -0.000274, -0.003724, 0.000993 ], [ 0.000274, 0.003724, -0.000993 ], [ -0.004851, -0.003479, 0.002239 ], [ 0.004851, 0.003479, -0.002239 ], [ -0.022244, 0.00359, -0.010013 ], [ -0.01047, 0.003098, -0.026206 ], [ -0.000609, -0.001559, 0.00158 ], [ 0.000838, -0.001681, -0.001603 ], [ -0.010278, 0.001847, 0.02609 ], [ -0.022308, 0.004736, 0.010154 ], [ 0.022308, -0.004736, -0.010154 ], [ 0.010278, -0.001847, -0.02609 ], [ -0.000838, 0.001681, 0.001603 ], [ 0.000609, 0.001559, -0.00158 ], [ 0.01047, -0.003098, 0.026206 ], [ 0.022244, -0.00359, 0.010013 ], [ 0.041362, -0.001427, 0.010531 ], [ 0.041308, 0.002568, -0.010505 ], [ -0.041308, -0.002568, 0.010505 ], [ -0.041362, 0.001427, -0.010531 ] ]

8.00027

null

pbe

false

be7ea40b5850cf7d1951218f2d194df9_53_Si4Ni4O12

[ "Cd", "Rh", "Y", "Zn" ]

9

A3B3C2D

Cd3RhY3Zn2

Cd3 Rh1 Y3 Zn2

4

[ 1, 1, 1 ]

3

[ [ 7.487013565, 0, 0 ], [ -3.743506782, 6.483943946, 0 ], [ 0, 0, 4.078158902 ] ]

oqmd-6088542

[ [ 5.57028, 0, 2.03908 ], [ 0.9583699999999996, 1.6599400000000002, 2.03908 ], [ -2.785137698099403, 4.824, 2.03908 ], [ 0, 0, 0 ], [ 2.946699999999999, 0, 0 ], [ -1.4733516987010424, 2.5519200000000004, 0 ], [ 2.2701599999999997, 3.93203, 0 ], [ 3.74351, 2.16131, 2.03908 ], [ -6.530796295648441e-16, 4.32263, 2.03908 ] ]

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

[ "Cd", "Cd", "Cd", "Rh", "Y", "Y", "Y", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.1111111111111111, 0.3333333333333333, 0.2222222222222222 ]

[ [ 10.30556522, 0, 0 ], [ 0, 10.30556522, 0 ], [ 0, 0, 12.39499546 ] ]

-35.5872

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

[ [ -0.047017, 0, 0 ], [ 0.023509, 0.040718, 0 ], [ 0.023509, -0.040718, 0 ], [ 0, 0, 0 ], [ -0.062128, 0, 0 ], [ 0.031064, -0.053804, 0 ], [ 0.031064, 0.053804, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.011631

null

pbe

false

7f692cf718f7c63505c4ef2e8480854b_189_Y3Zn2Cd3Rh1

[ "C", "Hf", "Mo", "Sb" ]

24

A4B3C3D2

C3Hf4Mo2Sb3

C3 Hf4 Mo2 Sb3

4

[ 1, 1, 1 ]

3

[ [ 5.095618194, -2.951368457, 0 ], [ 5.095618194, 2.951368457, 0 ], [ -3.365548862, 0, 13.230589613 ] ]

oqmd-9021200

[ [ 2.5478058981896696, 1.4756823757575948, 0 ], [ 4.2369, -1.4915200000000004, 0.00245 ], [ 4.27157, -1.49152, 6.61285 ], [ 0.8650292940195903, -1.4756804089019684, 6.61529 ], [ 2.55412, 1.4915199999999993, 6.61774 ], [ 2.5887900000000004, 1.4915199999999995, 13.22814 ], [ 7.641249999999999, 0.4908599999999992, 1.17932 ], [ 0.8479700000000002, 0.49699999999999983, 1.18082 ], [ 7.660490000000001, 0.4969999999999988, 5.43447 ], [ 0.86721, 0.4908599999999997, 5.43598 ], [ 5.958470000000001, -0.4908600000000013, 7.794609999999999 ], [ -0.8348100000000003, -0.4969999999999998, 7.79612 ], [ 5.97772, -0.4970000000000009, 12.04977 ], [ -0.8155600000000001, -0.4908599999999998, 12.05127 ], [ 4.23159, 0.5036699999999995, 1.0015 ], [ 4.27687, 0.5036699999999993, 5.6138 ], [ 2.5488199999999996, -0.5036700000000001, 7.61679 ], [ 2.5941000000000005, -0.5036700000000005, 12.229089999999998 ], [ 2.6534399999999994, -0.43819000000000047, 3.29094 ], [ 4.254230000000001, 2.3328, 3.30765 ], [ 5.855020000000001, -0.43819000000000047, 3.32436 ], [ 0.9706699999999996, 0.4381899999999997, 9.90623 ], [ 2.5714599999999996, -2.3328, 9.92294 ], [ 4.1722399999999995, 0.4381899999999994, 9.93965 ] ]

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

[ "C", "C", "C", "C", "C", "C", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Mo", "Mo", "Mo", "Mo", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.3333333333333333, 0.16666666666666666, 0.25 ]

[ [ 4.08880373, 0, -0.14480824 ], [ 0, 2.97869058, 0 ], [ -0.14480824, 0, 3.23845758 ] ]

-214.738

[ 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 ], [ -0.004057, -0.013269, -0.001567 ], [ 0.004057, -0.013269, 0.001567 ], [ 0, 0, 0 ], [ -0.004057, 0.013269, -0.001567 ], [ 0.004057, 0.013269, 0.001567 ], [ 0.005794, -0.007809, 0.012854 ], [ 0.004032, 0.002908, 0.009452 ], [ -0.004032, 0.002908, -0.009452 ], [ -0.005794, -0.007809, -0.012854 ], [ 0.005794, 0.007809, 0.012854 ], [ 0.004032, -0.002908, 0.009452 ], [ -0.004032, -0.002908, -0.009452 ], [ -0.005794, 0.007809, -0.012854 ], [ 0.013765, -0.004361, -0.011126 ], [ -0.013765, -0.004361, 0.011126 ], [ 0.013765, 0.004361, -0.011126 ], [ -0.013765, 0.004361, 0.011126 ], [ -0.000581, -0.011341, 0.004715 ], [ 0, -0.016193, 0 ], [ 0.000581, -0.011341, -0.004715 ], [ -0.000581, 0.011341, 0.004715 ], [ 0, 0.016193, 0 ], [ 0.000581, 0.011341, -0.004715 ] ]

0.004812

null

pbe

true

fbe0b15d83eae69f7816016642174850_15_Hf8Sb6Mo4C6

[ "Er", "Hf", "N", "O" ]

8

ABCD

ErHfNO

Er1 Hf1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.122253, 0, 0 ], [ 0, 4.122253, 0 ], [ 0, 0, 8.070919 ] ]

oqmd-3617010

[ [ 1.0305700000000018, 1.0305700000000018, 0.9207599999999964 ], [ 3.091690000000002, 3.091690000000002, 7.150170000000002 ], [ 3.091690000000002, 1.0305700000000018, 4.035460000000002 ], [ 1.0305700000000018, 3.091690000000002, 4.035460000000002 ], [ 3.091690000000002, 3.091690000000002, 3.520899999999997 ], [ 1.0305700000000018, 1.0305700000000018, 4.550010000000003 ], [ 3.091690000000002, 1.0305700000000018, 0 ], [ 1.0305700000000018, 3.091690000000002, 0 ] ]

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

[ "Er", "Er", "Hf", "Hf", "N", "N", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 41.21375, 0, 0 ], [ 0, 41.21375, 0 ], [ 0, 0, 11.90542 ] ]

-71.5386

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

[ [ 0, 0, 0.074175 ], [ 0, 0, -0.074175 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.016827 ], [ 0, 0, -0.016827 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00095

null

pbe

true

37aff213d977c050c49b1cba3701eb41_129_Er2Hf2N2O2

[ "Cr", "Dy", "Ge", "O" ]

19

A12B4C2D

CrDy2Ge4O12

Cr1 Dy2 Ge4 O12

4

[ 1, 1, 1 ]

3

[ [ 4.943062212, 0, 0 ], [ 1.450987143, 7.017356495, 0 ], [ 0.300030017, 3.067139891, 7.287201342 ] ]

oqmd-8971716

[ [ 0, 0, 0 ], [ 1.49331, 6.781319999999999, 3.3185200000000004 ], [ 5.2007699999999994, 3.30318, 3.96868 ], [ 3.843659999999999, 4.970859999999999, 1.5039600000000002 ], [ 2.56648, 1.83963, 1.62695 ], [ 4.1276, 8.24487, 5.66025 ], [ 2.8504199999999993, 5.113639999999999, 5.78324 ], [ 1.72722, 2.14224, 0.06897 ], [ 2.42895, 5.96831, 1.4367700000000003 ], [ 5.154899999999999, 7.54886, 1.51941 ], [ 3.52495, 3.27777, 2.07837 ], [ 1.3080199999999995, 1.6626700000000003, 2.81954 ], [ 4.832159999999999, 5.26349, 2.9000900000000005 ], [ 1.86192, 4.82101, 4.387110000000001 ], [ 5.38606, 8.421819999999999, 4.46766 ], [ 3.1691299999999996, 6.80673, 5.20883 ], [ 1.53918, 2.53563, 5.767790000000001 ], [ 4.26513, 4.11619, 5.850430000000001 ], [ 4.96686, 7.94226, 7.218230000000001 ] ]

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

[ "Cr", "Dy", "Dy", "Ge", "Ge", "Ge", "Ge", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.05263157894736842, 0.10526315789473684, 0.21052631578947367, 0.631578947368421 ]

[ [ 48.63335915, -0.19052227, -0.74039285 ], [ -0.19052227, 47.36254003, 0.17396166 ], [ -0.74039285, 0.17396166, 46.50749382 ] ]

-136.689

[ 3.802, 0.001, 0.001, 0.005, 0.004, 0.004, 0.005, 0.013, -0.008, -0.009, 0.003, 0.002, 0, 0, 0.002, 0.003, -0.009, -0.008, 0.013 ]

[ [ 0, 0, 0 ], [ 0.001576, -0.004495, 0.014387 ], [ -0.001576, 0.004495, -0.014387 ], [ -0.009305, -0.003643, 0.015095 ], [ 0.006644, 0.022709, -0.01898 ], [ -0.006644, -0.022709, 0.01898 ], [ 0.009305, 0.003643, -0.015095 ], [ -0.010583, -0.010794, 0.010359 ], [ -0.018789, -0.007393, 0.034265 ], [ -0.020129, -0.011847, 0.027722 ], [ 0.010734, -0.018868, 0.012112 ], [ -0.01962, -0.016699, 0.032119 ], [ -0.02824, -0.001259, 0.021454 ], [ 0.02824, 0.001259, -0.021454 ], [ 0.01962, 0.016699, -0.032119 ], [ -0.010734, 0.018868, -0.012112 ], [ 0.020129, 0.011847, -0.027722 ], [ 0.018789, 0.007393, -0.034265 ], [ 0.010583, 0.010794, -0.010359 ] ]

4.00692

null

pbe

false

010bf71472ffc8bc93d33d279d227230_2_Dy2Cr1Ge4O12

[ "Ga", "Hf", "Ir", "Ru" ]

4

ABCD

GaHfIrRu

Ga1 Hf1 Ir1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.145976919, 3.145976919 ], [ 3.145976919, 0, 3.145976919 ], [ 3.145976919, 3.145976919, 0 ] ]

oqmd-9403329

[ [ 1.57299, 1.57299, 1.57299 ], [ 4.71897, 4.71897, 4.71897 ], [ 0, 0, 0 ], [ 3.14598, 3.14598, 3.14598 ] ]

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

[ "Ga", "Hf", "Ir", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.82908258, 0, 0 ], [ 0, 7.82908258, 0 ], [ 0, 0, 7.82908258 ] ]

-34.1724

[ 0, 0, 0, 0 ]

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

0.000369

null

pbe

false

a23b1865e3580d385440586a8a4e2fe3_216_Hf1Ga1Ir1Ru1

[ "Mg", "Ni", "Pb", "Pd" ]

4

ABCD

MgNiPbPd

Mg1 Ni1 Pb1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.247524, 3.247524 ], [ 3.247524, 0, 3.247524 ], [ 3.247524, 3.247524, 0 ] ]

oqmd-3302974

[ [ 3.247530000000001, 3.247530000000001, 3.247530000000001 ], [ 4.871289999999998, 4.871289999999998, 4.871289999999998 ], [ 0, 0, 0 ], [ 1.6237599999999974, 1.6237599999999974, 1.6237599999999974 ] ]

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

[ "Mg", "Ni", "Pb", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.32411, 0, 0 ], [ 0, 2.32411, 0 ], [ 0, 0, 2.32411 ] ]

-16.8907

[ 0, 0, 0, 0 ]

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

-0.000643

null

pbe

true

273c25b14f57665ae33fc94aa44bf28e_216_Mg1Ni1Pd1Pb1

[ "C", "Cu", "H", "N", "O" ]

88

A4B3C2DE

C2CuH3NO4

C2 Cu1 H3 N1 O4

5

[ 1, 1, 1 ]

3

[ [ 8.158052087, 0, 0 ], [ 0, 10.471304, 0 ], [ 0, 0, 9.516697878 ] ]

oqmd-9992528

[ [ 3.35401, 5.01011, 0.15091 ], [ 0.72502, 10.245760000000002, 0.15091 ], [ 3.94872, 0.72094, 0.20479000000000003 ], [ 0.13031000000000004, 5.95659, 0.20479000000000003 ], [ 8.027740000000001, 0.72094, 4.553559999999999 ], [ 4.2093300000000005, 5.95659, 4.553559999999999 ], [ 7.43303, 5.01011, 4.60744 ], [ 4.80404, 10.245760000000002, 4.60744 ], [ 3.35401, 0.22554, 4.909260000000001 ], [ 0.72502, 5.46119, 4.909260000000001 ], [ 3.94872, 4.51471, 4.96314 ], [ 0.13031000000000004, 9.75036, 4.96314 ], [ 8.027740000000001, 4.51471, 9.31191 ], [ 4.2093300000000005, 9.75036, 9.31191 ], [ 7.43303, 0.22554, 9.36579 ], [ 4.80404, 5.46119, 9.36579 ], [ 1.01788, 4.43168, 2.26402 ], [ 3.06115, 9.66733, 2.26402 ], [ 5.0969, 4.43168, 2.49433 ], [ 7.14017, 9.66733, 2.49433 ], [ 1.01788, 0.80397, 7.02237 ], [ 3.06115, 6.03962, 7.02237 ], [ 5.0969, 0.80397, 7.25268 ], [ 7.14017, 6.03962, 7.25268 ], [ 6.14429, 2.71558, 0.99909 ], [ 6.09279, 7.95123, 0.99909 ], [ 4.92817, 2.01939, 1.8924300000000005 ], [ 7.30891, 7.25504, 1.8924300000000005 ], [ 2.32939, 2.33358, 2.1759800000000005 ], [ 1.74964, 7.569229999999999, 2.1759800000000005 ], [ 6.40841, 2.33358, 2.5823700000000005 ], [ 5.82866, 7.569229999999999, 2.5823700000000005 ], [ 0.8491400000000002, 2.01939, 2.8659200000000005 ], [ 3.22988, 7.25504, 2.8659200000000005 ], [ 2.06526, 2.71558, 3.75926 ], [ 2.01376, 7.95123, 3.75926 ], [ 6.14429, 2.52007, 5.75744 ], [ 6.09279, 7.75572, 5.75744 ], [ 4.92817, 3.21626, 6.65078 ], [ 7.30891, 8.45191, 6.65078 ], [ 2.32939, 2.90207, 6.934330000000001 ], [ 1.74964, 8.13772, 6.934330000000001 ], [ 6.40841, 2.90207, 7.340720000000001 ], [ 5.82866, 8.13772, 7.340720000000001 ], [ 0.8491400000000002, 3.21626, 7.62427 ], [ 3.22988, 8.45191, 7.62427 ], [ 2.06526, 2.52007, 8.51761 ], [ 2.01376, 7.75572, 8.51761 ], [ 5.70518, 2.68854, 1.92244 ], [ 6.5319, 7.92419, 1.92244 ], [ 1.62615, 2.68854, 2.83591 ], [ 2.45287, 7.92419, 2.83591 ], [ 5.70518, 2.54711, 6.68079 ], [ 6.5319, 7.782759999999999, 6.68079 ], [ 1.62615, 2.54711, 7.59426 ], [ 2.45287, 7.782759999999999, 7.59426 ], [ 0.15383000000000002, 3.5917799999999995, 0.6028700000000001 ], [ 3.9251999999999994, 8.82743, 0.6028700000000001 ], [ 6.57206, 0.10067, 0.78018 ], [ 5.66502, 5.33632, 0.78018 ], [ 3.1219400000000004, 4.55166, 1.29771 ], [ 0.95709, 9.787310000000002, 1.29771 ], [ 3.47374, 0.90945, 1.3727600000000002 ], [ 0.60529, 6.1451, 1.3727600000000002 ], [ 7.55276, 0.90945, 3.38559 ], [ 4.68431, 6.1451, 3.38559 ], [ 7.20096, 4.55166, 3.46064 ], [ 5.03611, 9.787310000000002, 3.46064 ], [ 2.49303, 0.10067, 3.97817 ], [ 1.58599, 5.33632, 3.97817 ], [ 4.23285, 3.5917799999999995, 4.15548 ], [ 8.00422, 8.82743, 4.15548 ], [ 0.15383000000000002, 1.64387, 5.36122 ], [ 3.9251999999999994, 6.87952, 5.36122 ], [ 6.57206, 5.13498, 5.53853 ], [ 5.66502, 10.37063, 5.53853 ], [ 3.1219400000000004, 0.6839899999999999, 6.05606 ], [ 0.95709, 5.91964, 6.05606 ], [ 3.47374, 4.3262, 6.13111 ], [ 0.60529, 9.56185, 6.13111 ], [ 7.55276, 4.3262, 8.14394 ], [ 4.68431, 9.56185, 8.14394 ], [ 7.20096, 0.6839899999999999, 8.21899 ], [ 5.03611, 5.91964, 8.21899 ], [ 2.49303, 5.13498, 8.73652 ], [ 1.58599, 10.37063, 8.73652 ], [ 4.23285, 1.64387, 8.913830000000003 ], [ 8.00422, 6.87952, 8.913830000000003 ] ]

[{"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": "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"]}]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "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", "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" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.09090909090909093, 0.2727272727272727, 0.09090909090909093, 0.3636363636363637 ]

[ [ 44.85134928, 0, 0 ], [ 0, 40.20662498, 0 ], [ 0, 0, 42.83182519 ] ]

-538.982

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null

pbe

false

d2f864eaa27d8d51562e4c9a68217926_61_Cu8H24C16N8O32

[ "Co", "Rb" ]

4

AB

CoRb

Co1 Rb1

2

[ 1, 1, 1 ]

3

[ [ 2.746228, -4.756604, 0 ], [ 2.746228, 4.756604, 0 ], [ 0, 0, 8.934135 ] ]

oqmd-4136053

[ [ 2.7462299999999997, 1.5855300000000008, 4.465489999999997 ], [ 0, 0, 8.93324 ], [ 0, 0, 3.3514700000000017 ], [ 2.7462299999999997, 1.5855300000000008, 7.8192499999999985 ] ]

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

[ "Co", "Co", "Rb", "Rb" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 7.64091, 0, 0 ], [ 0, 7.6409, 0 ], [ 0, 0, 8.83427 ] ]

-9.39292

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.049747 ], [ 0, 0, -0.047834 ], [ 0, 0, 0.058441 ], [ 0, 0, 0.03914 ] ]

4.00001

null

pbe

true

b258c27d08d460de6bbbee29fcedc84c_186_Rb2Co2

[ "Ag", "In", "Y" ]

9

ABC

AgInY

Ag1 In1 Y1

3

[ 1, 1, 1 ]

3

[ [ 7.844809649, 0, 0 ], [ -3.922404824, 6.793804444, 0 ], [ 0, 0, 3.954972666 ] ]

oqmd-5509695

[ [ 3.922399999999996, 2.2646000000000015, 0 ], [ -2.0051537267075998e-16, 4.529200000000003, 0 ], [ 0, 0, 1.9774900000000009 ], [ 5.7743600000000015, 0, 0 ], [ 1.0352200000000045, 1.7930599999999994, 0 ], [ -2.8871843582340837, 5.000750000000002, 0 ], [ 3.1674300000000017, 0, 1.9774900000000009 ], [ -1.5837179761805216, 2.743079999999998, 1.9774900000000009 ], [ 2.3386900000000024, 4.050730000000002, 1.9774900000000009 ] ]

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

[ "Ag", "Ag", "Ag", "In", "In", "In", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.76832965, 0, 0 ], [ 0, 9.76832965, 0 ], [ 0, 0, 8.02451398 ] ]

-40.1162

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.036271, 0, 0 ], [ -0.018136, -0.031412, 0 ], [ -0.018136, 0.031412, 0 ], [ -0.023726, 0, 0 ], [ 0.011863, -0.020548, 0 ], [ 0.011863, 0.020548, 0 ] ]

-0.015766

null

pbe

true

0c262aa193dae86dd5c3201c5972a92d_189_Y3In3Ag3

[ "Al", "B", "Ti" ]

6

A4BC

AlB4Ti

Al1 B4 Ti1

3

[ 1, 1, 1 ]

3

[ [ -1.504676587, 2.58674768, 3.291763122 ], [ 1.504676587, -2.58674768, 3.291763122 ], [ 1.504676587, 2.58674768, -3.291763122 ] ]

oqmd-5825056

[ [ 0, 0, 0 ], [ 2.59246314882454e-17, 1.72566, 1.6398800000000004 ], [ 1.50468, -0.8610899999999999, 1.6518799999999998 ], [ 2.3658320452069394e-17, 3.44784, 1.6398800000000004 ], [ 1.50468, 0.86109, 1.6518800000000002 ], [ 5.053155249244333e-17, -4.8630135313552816e-17, 3.29176 ] ]

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

[ "Al", "B", "B", "B", "B", "Ti" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 8.33911126, 0, 0 ], [ 0, 8.24461185, 0 ], [ 0, 0, 10.82740275 ] ]

-41.1972

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

[ [ 0, 0, 0 ], [ 0, 0.047494, 0.00026 ], [ 0, 0.047494, -0.00026 ], [ 0, -0.047494, 0.00026 ], [ 0, -0.047494, -0.00026 ], [ 0, 0, 0 ] ]

-0.000386

null

pbe

false

cf7f587d9140e99a1a4e32767904c48e_71_Ti1Al1B4

[ "B", "Nb" ]

4

A3B

B3Nb

B3 Nb1

2

[ 1, 1, 1 ]

3

[ [ -1.571960433, 1.571960433, 3.62656675 ], [ 1.571960433, -1.571960433, 3.62656675 ], [ 1.571960433, 1.571960433, -3.62656675 ] ]

oqmd-9595277

[ [ -4.928610500609299e-17, 4.928610500609299e-17, 2.70682 ], [ -2.6484778559868464e-17, 2.6484778559868464e-17, 4.54631 ], [ 7.501415097748248e-17, 1.5719599999999998, 1.8132799999999996 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "B", "Nb" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 13.98451236, 0, 0 ], [ 0, 13.98451236, 0 ], [ 0, 0, 17.9383953 ] ]

-31.5051

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.03636 ], [ 0, 0, -0.03636 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000124

null

pbe

true

6dc3bfc725235d4238365da86e438ea3_119_Nb1B3

[ "Li", "Te" ]

12

A2B

Li2Te

Li2 Te1

2

[ 1, 1, 1 ]

3

[ [ 8.096858086, 0, 0 ], [ 0, 4.230238661, 0 ], [ -4.405526083, 0, 7.222785927 ] ]

oqmd-5899294

[ [ 3.498, 3.18062, 0.90243 ], [ 0.33831000000000006, 3.19823, 1.45935 ], [ 5.555780000000001, 1.08311, 2.15205 ], [ 2.3960999999999997, 1.0655, 2.70897 ], [ 1.2952399999999995, 3.16474, 4.51382 ], [ -1.86445, 3.14713, 5.07074 ], [ 3.3530200000000003, 1.03201, 5.763440000000001 ], [ 0.1933300000000001, 1.04962, 6.320360000000001 ], [ 6.084860000000001, 3.16594, 0.00118 ], [ -0.19076000000000023, 1.05082, 3.61021 ], [ 3.8821, 3.17942, 3.61258 ], [ -2.39353, 1.0643, 7.2216 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 13.6183285, 0, 0.41619863 ], [ 0, 11.86423165, 0 ], [ 0.41619863, 0, 12.61712713 ] ]

-39.595

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

[ [ -0.003959, 0.000862, 0.000059 ], [ 0.000528, -0.017757, -0.005445 ], [ -0.000528, -0.017757, 0.005445 ], [ 0.003959, 0.000862, -0.000059 ], [ -0.003959, -0.000862, 0.000059 ], [ 0.000528, 0.017757, -0.005445 ], [ -0.000528, 0.017757, 0.005445 ], [ 0.003959, -0.000862, -0.000059 ], [ 0.005251, 0.002551, 0.010075 ], [ -0.005251, 0.002551, -0.010075 ], [ 0.005251, -0.002551, 0.010075 ], [ -0.005251, -0.002551, -0.010075 ] ]

null

pbe

false

07ab8a49157a6ddfb37f71c780f5858e_14_Li8Te4

[ "Ac", "Bi", "Tl" ]

3

ABC

AcBiTl

Ac1 Bi1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.932086, 3.932086 ], [ 3.932086, 0, 3.932086 ], [ 3.932086, 3.932086, 0 ] ]

oqmd-3250102

[ [ 0, 0, 0 ], [ 1.9660500000000012, 1.9660500000000012, 1.9660500000000012 ], [ 5.898130000000004, 5.898130000000004, 5.898130000000004 ] ]

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

[ "Ac", "Bi", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.26697, 0, 0 ], [ 0, 7.26697, 0 ], [ 0, 0, 7.26697 ] ]

-11.2688

[ 0, 0, 0 ]

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

0.000716

null

pbe

false

2f97aa491e242120627b46d5dee253ca_216_Ac1Tl1Bi1

[ "Al", "Ni", "Sm" ]

6

A3B2C

Al3Ni2Sm

Al3 Ni2 Sm1

3

[ 1, 1, 1 ]

3

[ [ 5.301660005, 0, 0 ], [ -2.650830002, 4.591372246, 0 ], [ 0, 0, 4.008477002 ] ]

oqmd-8062276

[ [ 2.6508300000000005, 0, 2.00424 ], [ -1.3254172393869936, 2.29569, 2.00424 ], [ 1.3254200000000005, 2.29569, 2.00424 ], [ 2.6508300000000005, 1.53046, 0 ], [ 1.321487047250091e-16, 3.06091, 0 ], [ 0, 0, 0 ] ]

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

[ "Al", "Al", "Al", "Ni", "Ni", "Sm" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 9.53474532, 0, 0 ], [ 0, 9.53474532, 0 ], [ 0, 0, 13.05132754 ] ]

-30.859

[ 0, 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 ] ]

0.000371

null

pbe

true

646fe147f7d547fce781a85f2581587d_191_Sm1Al3Ni2