LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "As", "Bi", "Cu" ]

4

A2BC

As2BiCu

As2 Bi1 Cu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.454104, 3.454104 ], [ 3.454104, 0, 3.454104 ], [ 3.454104, 3.454104, 0 ] ]

oqmd-3894325

[ [ 0, 0, 0 ], [ 5.18115, 5.18115, 5.18115 ], [ 3.4541100000000005, 3.4541100000000005, 3.4541100000000005 ], [ 1.7270499999999973, 1.7270499999999973, 1.7270499999999973 ] ]

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

[ "As", "As", "Bi", "Cu" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 18.65922, 0, 0 ], [ 0, 18.65922, 0 ], [ 0, 0, 18.65922 ] ]

-15.3284

[ 0, 0, 0, 0 ]

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

null

pbe

true

329b2eaee09b8fef9c842dffc5dc5602_216_Cu1Bi1As2

[ "B", "Pt", "Y" ]

3

ABC

BPtY

B1 Pt1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.952419232, 2.952419232 ], [ 2.952419232, 0, 2.952419232 ], [ 2.952419232, 2.952419232, 0 ] ]

oqmd-4992825

[ [ 0, 0, 0 ], [ 1.4762100000000005, 1.4762100000000005, 1.4762100000000005 ], [ 4.428630000000002, 4.428630000000002, 4.428630000000002 ] ]

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

[ "B", "Pt", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.4631435, 0, 0 ], [ 0, 4.4631435, 0 ], [ 0, 0, 4.4631435 ] ]

-20.0483

[ 0.014, 0.013, 0.011 ]

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

0.068093

null

pbe

true

847142f1231c4d6495e546c4581522f9_216_Y1B1Pt1

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

4

ABCD

BMgPdY

B1 Mg1 Pd1 Y1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.249296, 3.249296 ], [ 3.249296, 0, 3.249296 ], [ 3.249296, 3.249296, 0 ] ]

oqmd-2915072

[ [ 0, 0, 0 ], [ 4.87395, 4.87395, 4.87395 ], [ 3.2492999999999994, 3.2492999999999994, 3.2492999999999994 ], [ 1.6246499999999997, 1.6246499999999997, 1.6246499999999997 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.76772, 0, 0 ], [ 0, 2.76772, 0 ], [ 0, 0, 2.76772 ] ]

-20.292

[ 0, 0, 0, 0 ]

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

0.001727

null

pbe

true

5c0bf3303eee67d6fdc1c81d1b4a5233_216_Y1Mg1B1Pd1

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

4

ABCD

CdCrMgZn

Cd1 Cr1 Mg1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.276588, 3.276588 ], [ 3.276588, 0, 3.276588 ], [ 3.276588, 3.276588, 0 ] ]

oqmd-2563197

[ [ 3.2765900000000023, 3.2765900000000023, 3.2765900000000023 ], [ 4.9148799999999975, 4.9148799999999975, 4.9148799999999975 ], [ 1.6382900000000007, 1.6382900000000007, 1.6382900000000007 ], [ 0, 0, 0 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.34842, 0, 0 ], [ 0, 7.34842, 0 ], [ 0, 0, 7.34842 ] ]

-12.6363

[ 0, 0, 0, 0 ]

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

3.57852

null

pbe

false

977343b7756943f7b4345ac3d61cdea2_216_Mg1Zn1Cr1Cd1

[ "Cu", "S", "Tl", "Zr" ]

12

A3BCD

CuS3TlZr

Cu1 S3 Tl1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 7.924879249, 0, 0 ], [ 0, 3.756285956, 0 ], [ -3.916531173, 0, 9.187163322 ] ]

oqmd-8697047

[ [ 5.732339999999999, 2.81721, 3.65979 ], [ -1.72399, 0.93907, 5.52737 ], [ 3.05826, 2.81721, 1.1423100000000002 ], [ 6.616719999999999, 2.81721, 1.52255 ], [ 4.33728, 0.93907, 3.98541 ], [ -0.3289400000000001, 2.81721, 5.20175 ], [ -2.60837, 0.93907, 7.664609999999999 ], [ 0.9500899999999994, 0.93907, 8.04485 ], [ 1.0279299999999998, 0.93907, 2.77893 ], [ 2.98042, 2.81721, 6.408229999999999 ], [ 4.86303, 0.93907, 1.51358 ], [ -0.8546799999999999, 2.81721, 7.67358 ] ]

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

[ "Cu", "Cu", "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 7.37640436, 0, -0.1476696 ], [ 0, 7.34142557, 0 ], [ -0.1476696, 0, 6.25404757 ] ]

-65.7429

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

[ [ -0.007935, 0, -0.009203 ], [ 0.007935, 0, 0.009203 ], [ -0.034467, 0, 0.03448 ], [ 0.031473, 0, -0.016498 ], [ -0.027402, 0, 0.020474 ], [ 0.027402, 0, -0.020474 ], [ -0.031473, 0, 0.016498 ], [ 0.034467, 0, -0.03448 ], [ -0.017727, 0, 0.005688 ], [ 0.017727, 0, -0.005688 ], [ -0.017539, 0, -0.009243 ], [ 0.017539, 0, 0.009243 ] ]

-0.005622

null

pbe

true

b290b065f8436dc3d63917e6d37fb857_11_Zr2Tl2Cu2S6

[ "Fe", "Se", "Sm", "Tl" ]

12

A3BCD

FeSe3SmTl

Fe1 Se3 Sm1 Tl1

4

[ 1, 1, 1 ]

3

[ [ 8.640248485, -2.134925826, 0 ], [ 8.640248485, 2.134925826, 0 ], [ -2.468358267, 0, 8.764379473 ] ]

oqmd-5561928

[ [ 7.774029999999993, 1.0042916544955772e-16, 2.896019999999999 ], [ 7.038110000000008, 3.3254033315857265e-17, 5.86836 ], [ 8.640250000000007, 9.325339780646878e-17, 0 ], [ 5.530809999999994, 3.9646130612821536e-17, 1.7789300000000012 ], [ 10.38567, -1.5770011137479697e-17, 3.237510000000001 ], [ -1.2341792077108904, 0, 4.38219 ], [ 4.426469999999999, 3.0941019508290646e-17, 5.526869999999999 ], [ 9.281330000000006, -2.4475122242010577e-17, 6.985449999999998 ], [ 13.271329999999995, -2.441505337615252e-17, 3.4844699999999955 ], [ 1.5408100000000016, -8.435201552205978e-18, 5.279910000000004 ], [ 2.11388, 1.4298117724803466e-17, 0.57252 ], [ 12.69826, 5.263909791122113e-17, 8.191859999999997 ] ]

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

[ "Fe", "Fe", "Se", "Se", "Se", "Se", "Se", "Se", "Sm", "Sm", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 4.16529416, 0, 0.2985252 ], [ 0, 3.0731037, 0 ], [ 0.2985252, 0, 3.95583623 ] ]

-61.0896

[ 3.328, 3.328, 0.123, 0.074, 0.054, 0.153, 0.054, 0.074, 0.019, 0.019, 0.017, 0.017 ]

[ [ 0.008728, 0, 0.009552 ], [ -0.008728, 0, -0.009552 ], [ 0, 0, 0 ], [ 0.009092, 0, 0.017881 ], [ -0.010373, 0, -0.002094 ], [ 0, 0, 0 ], [ 0.010373, 0, 0.002094 ], [ -0.009092, 0, -0.017881 ], [ -0.012006, 0, 0.006093 ], [ 0.012006, 0, -0.006093 ], [ -0.007526, 0, -0.004118 ], [ 0.007526, 0, 0.004118 ] ]

7.82072

null

pbe

true

cacbdcd9b3f5228deb1251a6d72cea4d_12_Sm2Tl2Fe2Se6

[ "Ac", "Ag", "Cr" ]

3

ABC

AcAgCr

Ac1 Ag1 Cr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.550860814, 3.550860814 ], [ 3.550860814, 0, 3.550860814 ], [ 3.550860814, 3.550860814, 0 ] ]

oqmd-5553597

[ [ 0, 0, 0 ], [ 5.326289999999999, 5.326289999999999, 5.326289999999999 ], [ 3.5508599999999992, 3.5508599999999992, 3.5508599999999992 ] ]

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

[ "Ac", "Ag", "Cr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.39961243, 0, 0 ], [ 0, 11.39961243, 0 ], [ 0, 0, 11.39961243 ] ]

-15.0588

[ -0.036, 0.005, 3.977 ]

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

4.23144

null

pbe

false

d9fb8a8e878069dd5dfebe468564c076_216_Ac1Cr1Ag1

[ "Cr", "Tc", "Zn" ]

4

A2BC

CrTcZn2

Cr1 Tc1 Zn2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.008665, 3.008665 ], [ 3.008665, 0, 3.008665 ], [ 3.008665, 3.008665, 0 ] ]

oqmd-3428831

[ [ 1.5043300000000028, 1.5043300000000028, 1.5043300000000028 ], [ 3.00866, 3.00866, 3.00866 ], [ 0, 0, 0 ], [ 4.5130000000000035, 4.5130000000000035, 4.5130000000000035 ] ]

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

[ "Cr", "Tc", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 15.88637, 0, 0 ], [ 0, 15.88637, 0 ], [ 0, 0, 15.88637 ] ]

-21.8098

[ 0, 0, 0, 0 ]

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

1.04043

null

pbe

false

02cbbc9223247b7f54a3b2908676ab13_216_Zn2Cr1Tc1

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

12

A3BCD

AgHfTe3Tl

Ag1 Hf1 Te3 Tl1

4

[ 1, 1, 1 ]

3

[ [ 8.630783573, 0, 0 ], [ 0, 4.158103627, 0 ], [ -3.673276359, 0, 10.102187275 ] ]

oqmd-5647372

[ [ 6.5508999999999995, 3.1185799999999992, 3.9995299999999983 ], [ -1.5933900000000003, 1.0395300000000007, 6.102660000000002 ], [ 5.4361799999999985, 1.0395300000000007, 1.7201899999999974 ], [ -0.4786800000000006, 3.1185799999999992, 8.382000000000003 ], [ 3.394969999999999, 3.1185799999999992, 1.2486299999999977 ], [ 7.443719999999997, 3.1185799999999992, 1.361489999999996 ], [ 4.631180000000001, 1.0395300000000007, 4.435579999999997 ], [ 0.3263199999999966, 3.1185799999999992, 5.666610000000003 ], [ -2.4862100000000007, 1.0395300000000007, 8.740700000000004 ], [ 1.5625400000000005, 1.0395300000000007, 8.853560000000003 ], [ 1.234000000000002, 1.0395300000000007, 2.9548100000000024 ], [ 3.723499999999997, 3.1185799999999992, 7.147379999999998 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 6.11409267, 0, 0.4163547 ], [ 0, 6.73662551, 0 ], [ 0.4163547, 0, 7.29478288 ] ]

-55.5961

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

[ [ 0.002374, 0, -0.001285 ], [ -0.002374, 0, 0.001285 ], [ -0.002882, 0, 0.000913 ], [ 0.002882, 0, -0.000913 ], [ -0.0038, 0, 0.022116 ], [ -0.030058, 0, 0.028043 ], [ -0.009924, 0, 0.005425 ], [ 0.009924, 0, -0.005425 ], [ 0.030058, 0, -0.028043 ], [ 0.0038, 0, -0.022116 ], [ -0.006293, 0, 0.001949 ], [ 0.006293, 0, -0.001949 ] ]

-0.008614

null

pbe

true

f4efd2e60402e607603f2d72854918c2_11_Hf2Tl2Ag2Te6

[ "Cr", "Fe", "Mn", "Sn" ]

4

ABCD

CrFeMnSn

Cr1 Fe1 Mn1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.998067, 2.998067 ], [ 2.998067, 0, 2.998067 ], [ 2.998067, 2.998067, 0 ] ]

oqmd-2220298

[ [ 4.497100000000002, 4.497100000000002, 4.497100000000002 ], [ 2.9980699999999976, 2.9980699999999976, 2.9980699999999976 ], [ 0, 0, 0 ], [ 1.4990299999999983, 1.4990299999999983, 1.4990299999999983 ] ]

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

[ "Cr", "Fe", "Mn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 63.72609, 0, 0 ], [ 0, 63.72609, 0 ], [ 0, 0, 63.72609 ] ]

-29.8938

[ -2.612, 1.198, 2.211, -0.047 ]

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

0.750513

null

pbe

false

e6bef4974f2a06a1938c1040b5288404_216_Mn1Cr1Fe1Sn1

[ "Eu", "N", "O", "Sn" ]

16

ABCD

EuNOSn

Eu1 N1 O1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 6.953764, 0, 0 ], [ 0, 7.840352, 0 ], [ 0, 0, 5.340753 ] ]

oqmd-3911447

[ [ 0.5762400000000001, 1.0828100000000025, 0.17784999999999987 ], [ 4.053120000000002, 6.757539999999996, 0.17784999999999987 ], [ 2.9006500000000037, 1.0828100000000025, 2.8482299999999996 ], [ 6.377529999999999, 6.757539999999996, 2.8482299999999996 ], [ 2.988660000000004, 1.1208200000000037, 0.16271000000000005 ], [ 6.465539999999999, 6.7195300000000024, 0.16271000000000005 ], [ 0.4882200000000003, 1.1208200000000037, 2.8330999999999977 ], [ 3.9651100000000015, 6.7195300000000024, 2.8330999999999977 ], [ 6.375300000000001, 3.2436199999999973, 0.623519999999999 ], [ 2.8984299999999994, 4.596740000000002, 0.623519999999999 ], [ 4.055339999999999, 3.2436199999999973, 3.293900000000001 ], [ 0.5784600000000001, 4.596740000000002, 3.293900000000001 ], [ 4.04168, 2.8491200000000014, 0.11688000000000022 ], [ 0.5647999999999996, 4.991239999999998, 0.11688000000000022 ], [ 6.388970000000001, 2.8491200000000014, 2.7872600000000003 ], [ 2.9120899999999983, 4.991239999999998, 2.7872600000000003 ] ]

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

[ "Eu", "Eu", "Eu", "Eu", "N", "N", "N", "N", "O", "O", "O", "O", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 26.91214, 0, 0 ], [ 0, 20.47531, 0 ], [ 0, 0, 19.79712 ] ]

-93.0471

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

[ [ -0.0186, -0.003921, 0.010411 ], [ -0.0186, 0.003921, 0.010411 ], [ 0.0186, -0.003921, 0.010411 ], [ 0.0186, 0.003921, 0.010411 ], [ 0.033957, 0.005595, 0.003552 ], [ 0.033957, -0.005595, 0.003552 ], [ -0.033957, 0.005595, 0.003552 ], [ -0.033957, -0.005595, 0.003552 ], [ 0.045169, -0.026754, 0.047908 ], [ 0.045169, 0.026754, 0.047908 ], [ -0.045169, -0.026754, 0.047908 ], [ -0.045169, 0.026754, 0.047908 ], [ 0.028437, -0.019728, -0.061871 ], [ 0.028437, 0.019728, -0.061871 ], [ -0.028437, -0.019728, -0.061871 ], [ -0.028437, 0.019728, -0.061871 ] ]

0.003735

null

pbe

false

ad33287b328cb668f742a73f4b1c74dc_29_Eu4Sn4N4O4

[ "Ac", "O", "Os" ]

9

A5B2C2

Ac2O5Os2

Ac2 O5 Os2

3

[ 1, 1, 1 ]

3

[ [ 9.26547, 0, 0 ], [ 0, 3.802955, 0 ], [ 0, 0, 3.802955 ] ]

oqmd-2049889

[ [ 1.9433500000000037, 1.9014800000000016, 1.9014800000000016 ], [ 7.322129999999998, 1.9014800000000016, 1.9014800000000016 ], [ 3.4336700000000047, 1.9014800000000016, 0 ], [ 5.831799999999997, 1.9014800000000016, 0 ], [ 3.4336700000000047, 0, 1.9014800000000016 ], [ 5.831799999999997, 0, 1.9014800000000016 ], [ 4.632730000000004, 1.9014800000000016, 1.9014800000000016 ], [ 0, 0, 0 ], [ 4.632730000000004, 0, 0 ] ]

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

[ "Ac", "Ac", "O", "O", "O", "O", "O", "Os", "Os" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 41.58731, 0, 0 ], [ 0, 41.84288, 0 ], [ 0, 0, 41.84288 ] ]

-59.0139

[ 0.021, 0.021, 0.136, 0.136, 0.124, 0.124, 1.27, 0.675, 0.28 ]

[ [ -0.026659, 0, 0 ], [ 0.026659, 0, 0 ], [ 0.027697, 0, 0 ], [ -0.027697, 0, 0 ], [ 0.027697, 0, 0 ], [ -0.027697, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.09707

null

pbe

true

0f7f61a077a5e45495c5a0e7963ac4e4_123_Ac2Os2O5

[ "Be", "Pt", "Pu" ]

3

ABC

BePtPu

Be1 Pt1 Pu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.086698, 3.086698 ], [ 3.086698, 0, 3.086698 ], [ 3.086698, 3.086698, 0 ] ]

oqmd-2843111

[ [ 1.5433500000000018, 1.5433500000000018, 1.5433500000000018 ], [ 0, 0, 0 ], [ 4.630039999999999, 4.630039999999999, 4.630039999999999 ] ]

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

[ "Be", "Pt", "Pu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 99.42647, -0.15152, -0.15152 ], [ -0.15152, 99.42647, -0.15152 ], [ -0.15152, -0.15152, 99.42647 ] ]

-24.2

[ 0, 0, 0 ]

[ [ 0.00002, 0.00002, 0.00002 ], [ 0.000015, 0.000015, 0.000015 ], [ -0.000035, -0.000035, -0.000035 ] ]

5.3679

null

pbe

true

a13daa833df2d582a66663828a245ca4_216_Pu1Be1Pt1

[ "Pt", "Sb", "V" ]

9

ABC

PtSbV

Pt1 Sb1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.827035045, 0, 0 ], [ -3.413517522, 5.912385781, 0 ], [ 0, 0, 4.079979222 ] ]

oqmd-5912255

[ [ 1.75525, 0, 0 ], [ -0.8776243706376269, 1.52009, 0 ], [ 2.5358900000000006, 4.39229, 0 ], [ 3.413520000000001, 1.9708, 0 ], [ 7.933660528557061e-16, 3.94159, 0 ], [ 0, 0, 2.03999 ], [ 3.953030000000001, 0, 2.03999 ], [ 1.4370000000000007, 2.48896, 2.03999 ], [ -1.976518231928354, 3.42343, 2.03999 ] ]

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

[ "Pt", "Pt", "Pt", "Sb", "Sb", "Sb", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 13.97331984, 0, 0 ], [ 0, 13.97331984, 0 ], [ 0, 0, 11.04991114 ] ]

-58.1089

[ -0.026, -0.027, -0.026, -0.091, -0.091, -0.057, 2.169, 2.179, 2.175 ]

[ [ 0.049075, 0, 0 ], [ -0.024537, 0.0425, 0 ], [ -0.024537, -0.0425, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.022912, 0, 0 ], [ 0.011456, 0.019842, 0 ], [ 0.011456, -0.019842, 0 ] ]

6.5249

null

pbe

false

d40761b9583d1ea816643bea6583af10_189_V3Sb3Pt3

[ "Mn", "Se", "Sn", "Zn" ]

12

A3BCD

MnSe3SnZn

Mn1 Se3 Sn1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 6.799539, -1.980298, 0 ], [ 6.799539, 1.980298, 0 ], [ 0, 0, 10.14081 ] ]

oqmd-4690935

[ [ 0, 0, 0 ], [ 0, 0, 5.070399999999997 ], [ 4.956970000000005, -5.397134312041593e-17, 0.59389 ], [ 1.1263199999999998, -2.893318869873876e-18, 2.5352099999999993 ], [ 4.956970000000005, -5.397134312041593e-17, 4.476520000000002 ], [ 8.642109999999995, 9.766826214995383e-17, 5.664300000000004 ], [ 12.472759999999996, -3.011440473812545e-17, 7.605620000000002 ], [ 8.642109999999995, 9.766826214995383e-17, 9.54692 ], [ 10.39988, -4.7055167209181154e-17, 2.5352099999999993 ], [ 3.1992000000000016, -1.972337587301745e-17, 7.605620000000002 ], [ 6.452359999999993, -1.5331239875602126e-19, 2.5352099999999993 ], [ 7.146719999999995, -4.85794991077315e-17, 7.605620000000002 ] ]

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

[ "Mn", "Mn", "Se", "Se", "Se", "Se", "Se", "Se", "Sn", "Sn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 6.64448, 0, 0 ], [ 0, 5.91489, 0 ], [ 0, 0, 8.05258 ] ]

-54.3068

[ 4.258, 4.259, 0.059, 0.054, 0.059, 0.059, 0.054, 0.059, 0.077, 0.077, 0.017, 0.017 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.01635, 0, 0.007852 ], [ 0.079843, 0, 0 ], [ 0.01635, 0, -0.007852 ], [ -0.01635, 0, 0.007852 ], [ -0.079843, 0, 0 ], [ -0.01635, 0, -0.007852 ], [ 0.029225, 0, 0 ], [ -0.029225, 0, 0 ], [ 0.060318, 0, 0 ], [ -0.060318, 0, 0 ] ]

10.0014

null

pbe

false

0716a1427aa609d01d82a0370ebc3cdb_63_Mn2Zn2Sn2Se6

[ "N", "Nb", "O", "Rb" ]

16

ABCD

NNbORb

N1 Nb1 O1 Rb1

4

[ 1, 1, 1 ]

3

[ [ 6.316868379, 0, 0 ], [ 0, 8.42761017, 0 ], [ 0, 0, 5.990552721 ] ]

oqmd-6137935

[ [ 0.08148999999999999, 2.37814, 0.20316 ], [ 3.23992, 6.04947, 0.20316 ], [ 3.07695, 2.37814, 3.19844 ], [ 6.235380000000001, 6.04947, 3.19844 ], [ 2.51069, 0.6921200000000001, 2.94428 ], [ 5.66913, 7.735500000000001, 2.94428 ], [ 0.64774, 0.6921200000000001, 5.93956 ], [ 3.8061699999999994, 7.735500000000001, 5.93956 ], [ 2.506050000000001, 0.59952, 0.88879 ], [ 5.664479999999999, 7.828090000000001, 0.88879 ], [ 0.65239, 0.59952, 3.88407 ], [ 3.81082, 7.828090000000001, 3.88407 ], [ 3.48545, 3.09038, 0.17153 ], [ 0.32702, 5.33724, 0.17153 ], [ 5.989849999999999, 3.09038, 3.1668099999999995 ], [ 2.83142, 5.33724, 3.1668099999999995 ] ]

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

[ "N", "N", "N", "N", "Nb", "Nb", "Nb", "Nb", "O", "O", "O", "O", "Rb", "Rb", "Rb", "Rb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 16.80228365, 0, 0 ], [ 0, 14.23380062, 0 ], [ 0, 0, 18.18409618 ] ]

-114.54

[ -0.001, -0.001, -0.001, -0.001, 0.003, 0.004, 0.003, 0.003, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.033518, -0.0927, 0.009298 ], [ 0.033518, 0.0927, 0.009298 ], [ -0.033518, -0.0927, 0.009298 ], [ -0.033518, 0.0927, 0.009298 ], [ 0.014295, 0.069392, -0.004018 ], [ 0.014295, -0.069392, -0.004018 ], [ -0.014295, 0.069392, -0.004018 ], [ -0.014295, -0.069392, -0.004018 ], [ 0.013036, -0.011124, 0.000774 ], [ 0.013036, 0.011124, 0.000774 ], [ -0.013036, -0.011124, 0.000774 ], [ -0.013036, 0.011124, 0.000774 ], [ -0.005326, -0.026414, -0.006054 ], [ -0.005326, 0.026414, -0.006054 ], [ 0.005326, -0.026414, -0.006054 ], [ 0.005326, 0.026414, -0.006054 ] ]

0.027463

null

pbe

true

22591ab604d5059a47f5e0b187ee23e6_29_Rb4Nb4N4O4

[ "O", "P", "Ti", "Tm" ]

8

ABCD

OPTiTm

O1 P1 Ti1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 3.929902209, 0, 0 ], [ 0, 3.929902209, 0 ], [ 0, 0, 8.336865846 ] ]

oqmd-5131131

[ [ 0, 0, 0 ], [ 1.9649499999999975, 1.9649499999999975, 0 ], [ 1.9649499999999975, 0, 2.6997100000000036 ], [ 0, 1.9649499999999975, 5.637159999999995 ], [ 0, 0, 4.1684300000000025 ], [ 1.9649499999999975, 1.9649499999999975, 4.1684300000000025 ], [ 0, 1.9649499999999975, 1.037010000000003 ], [ 1.9649499999999975, 0, 7.299859999999996 ] ]

[{"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": "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"]}]

[ "O", "O", "P", "P", "Ti", "Ti", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.30171502, 0, 0 ], [ 0, 15.30171502, 0 ], [ 0, 0, 11.72171035 ] ]

-62.1434

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.06943 ], [ 0, 0, 0.06943 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.087732 ], [ 0, 0, -0.087732 ] ]

0.00875

null

pbe

false

035de5d14ffa991e5609f2b594eb7015_129_Tm2Ti2P2O2

[ "Co", "Si", "Tb" ]

20

A5B3C2

Co3Si5Tb2

Co3 Si5 Tb2

3

[ 1, 1, 1 ]

3

[ [ -2.647363, 0, 4.825835 ], [ 5.383868, -5.712482, -0.000175 ], [ 5.383868, 5.712482, -0.000175 ] ]

oqmd-2015717

[ [ 4.722029999999998, -5.676009999999998, 1.2062799999999998 ], [ 3.3222399999999985, -1.5762599999999998, 1.805379999999999 ], [ 6.121809999999999, -1.5762599999999996, 0.607190000000001 ], [ 1.9985600000000003, 1.5762599999999996, 4.2183 ], [ 4.798129999999997, 1.57626, 3.020099999999998 ], [ 3.3983499999999984, 5.676009999999999, 3.6192000000000006 ], [ 1.310150000000004, -1.1392100000000025, 0.790799999999998 ], [ 4.722030000000004, -3.254129999999998, 1.2062799999999996 ], [ 3.3983500000000006, -3.0858600000000007, 3.619200000000001 ], [ -0.01354000000000356, 1.1392099999999978, 3.2037100000000027 ], [ 3.3983500000000006, -0.12774999999999975, 3.6192000000000006 ], [ 4.722029999999998, 0.12774999999999978, 1.2062799999999998 ], [ 8.133909999999998, -1.1392100000000005, 1.62177 ], [ 4.7220299999999975, 3.0858600000000003, 1.2062799999999996 ], [ 3.3983500000000006, 3.2541300000000044, 3.6192000000000006 ], [ 6.810230000000001, 1.1392100000000012, 4.034690000000001 ], [ 0.8433799999999998, -1.5473100000000013, 3.682220000000001 ], [ 2.1670599999999975, 1.5473100000000015, 1.2692999999999994 ], [ 5.953310000000002, -1.547309999999996, 3.5561799999999977 ], [ 7.27699, 1.5473100000000009, 1.143270000000001 ] ]

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

[ "Co", "Co", "Co", "Co", "Co", "Co", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Tb", "Tb", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.3, 0.5, 0.2 ]

[ [ 1.67205, 0, 0.08868 ], [ 0, 1.40329, 0 ], [ 0.08868, 0, 1.63377 ] ]

-130.878

[ -0.289, -0.014, -0.014, -0.014, -0.014, -0.289, 0.002, 0, -0.001, 0.001, 0.002, 0.002, 0.001, -0.001, 0, 0.002, 0.003, 0.002, 0.002, 0.003 ]

[ [ 0, 0.033671, 0 ], [ 0.025371, 0.011192, -0.000674 ], [ -0.025371, 0.011192, 0.000674 ], [ 0.025371, -0.011192, -0.000674 ], [ -0.025371, -0.011192, 0.000674 ], [ 0, -0.033671, 0 ], [ -0.003598, 0.005058, -0.006987 ], [ 0, -0.023733, 0 ], [ 0, 0.002132, 0 ], [ -0.003598, -0.005058, -0.006987 ], [ 0, 0.014289, 0 ], [ 0, -0.014289, 0 ], [ 0.003598, 0.005058, 0.006987 ], [ 0, -0.002132, 0 ], [ 0, 0.023733, 0 ], [ 0.003598, -0.005058, 0.006987 ], [ 0.009176, 0.000006, 0.015141 ], [ 0.009176, -0.000006, 0.015141 ], [ -0.009176, 0.000006, -0.015141 ], [ -0.009176, -0.000006, -0.015141 ] ]

-0.575225

null

pbe

true

12341ca3e2bb3390551527d7fb074547_15_Tb4Co6Si10

[ "Al", "Hf", "Sb" ]

3

ABC

AlHfSb

Al1 Hf1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.370899, 3.370899 ], [ 3.370899, 0, 3.370899 ], [ 3.370899, 3.370899, 0 ] ]

oqmd-3522589

[ [ 1.6854500000000014, 1.6854500000000014, 1.6854500000000014 ], [ 5.0563499999999975, 5.0563499999999975, 5.0563499999999975 ], [ 0, 0, 0 ] ]

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

[ "Al", "Hf", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.10065, 0, 0 ], [ 0, 3.10065, 0 ], [ 0, 0, 3.10065 ] ]

-16.5746

[ 0, 0, 0 ]

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

-0.000648

null

pbe

true

0bc5a5c786fadef59dc8c36e87ee1b5a_216_Hf1Al1Sb1

[ "B", "N", "W" ]

17

A11B4C2

B2N11W4

B2 N11 W4

3

[ 1, 1, 1 ]

3

[ [ 5.03718045, 0, 0 ], [ -1.646385873, 6.091606049, 0 ], [ -1.09922347, -2.278174909, 5.865039431 ] ]

oqmd-7813618

[ [ 2.52585, 1.9395900000000004, 1.01169 ], [ -0.2342799999999997, 1.8738399999999995, 4.85335 ], [ 0, 0, 0 ], [ 0.94991, 4.43999, 0.51571 ], [ 3.321620000000001, 3.24213, 1.2921 ], [ 1.11824, 2.20686, 1.5407599999999997 ], [ 3.0758400000000004, 0.7485000000000002, 1.85745 ], [ 0.7381599999999999, -0.6943099999999999, 2.6416799999999996 ], [ 1.55342, 4.50774, 3.2233599999999996 ], [ -0.7842599999999997, 3.0649300000000004, 4.00759 ], [ 1.1733300000000004, 1.6065700000000005, 4.32428 ], [ -1.03005, 0.57131, 4.57294 ], [ 1.3416600000000003, -0.6265599999999998, 5.349329999999999 ], [ 2.567940000000001, 5.25527, 1.42032 ], [ -0.010359999999999434, 3.489559999999999, 2.12898 ], [ 2.3019300000000005, 0.3238700000000003, 3.73606 ], [ -0.27636999999999995, -1.44184, 4.44472 ] ]

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

[ "B", "B", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.1176470588235294, 0.6470588235294118, 0.2352941176470588 ]

[ [ 41.82149014, 7.98259298, -2.43136416 ], [ 7.98259298, 26.25655689, 3.02329136 ], [ -2.43136416, 3.02329136, 37.25804187 ] ]

-156.954

[ -0.009, -0.009, 0.002, 0.206, 0.041, 0.054, 0.087, 0.02, 0.02, 0.087, 0.054, 0.041, 0.206, -0.03, -0.023, -0.023, -0.03 ]

[ [ 0.005748, 0.007432, 0.055103 ], [ -0.005748, -0.007432, -0.055103 ], [ 0, 0, 0 ], [ -0.030038, -0.014687, -0.03547 ], [ -0.000178, -0.002445, -0.039321 ], [ 0.021818, 0.020072, -0.031678 ], [ -0.015932, -0.070645, -0.067653 ], [ -0.02699, -0.040898, -0.043961 ], [ 0.02699, 0.040898, 0.043961 ], [ 0.015932, 0.070645, 0.067653 ], [ -0.021818, -0.020072, 0.031678 ], [ 0.000178, 0.002445, 0.039321 ], [ 0.030038, 0.014687, 0.03547 ], [ 0.132649, 0.078279, 0.134625 ], [ -0.069682, -0.022851, 0.060952 ], [ 0.069682, 0.022851, -0.060952 ], [ -0.132649, -0.078279, -0.134625 ] ]

0.986153

null

pbe

true

06c896d8161e89f21419d1c475e50fa0_2_B2W4N11

[ "Os", "Ta", "W" ]

16

A2BC

OsTa2W

Os1 Ta2 W1

3

[ 1, 1, 1 ]

3

[ [ 6.418596, 0, 0 ], [ 0, 4.537955, 0 ], [ 0, 0, 9.07519 ] ]

oqmd-3027289

[ [ 4.813660000000002, 1.1344899999999989, 1.1344299999999958 ], [ 1.6043600000000018, 3.4034700000000004, 3.4031700000000016 ], [ 4.814230000000002, 1.1344899999999989, 5.672019999999998 ], [ 1.6049300000000015, 3.4034700000000004, 7.940760000000004 ], [ 3.2089899999999973, 3.4034700000000004, 1.1343700000000028 ], [ 0, 3.4034700000000004, 1.1343900000000036 ], [ 3.208959999999998, 1.1344899999999989, 3.403210000000003 ], [ 0, 1.1344899999999989, 3.403219999999999 ], [ 0, 3.4034700000000004, 5.671970000000001 ], [ 3.209639999999997, 3.4034700000000004, 5.671979999999997 ], [ 0, 1.1344899999999989, 7.940799999999996 ], [ 3.2096000000000005, 1.1344899999999989, 7.940819999999997 ], [ 1.6043999999999987, 1.1344899999999989, 1.1343900000000036 ], [ 4.813699999999999, 3.4034700000000004, 3.4031799999999977 ], [ 1.6048899999999982, 1.1344899999999989, 5.672010000000002 ], [ 4.814189999999999, 3.4034700000000004, 7.940799999999996 ] ]

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

[ "Os", "Os", "Os", "Os", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 14.13037, 0, 0.14075 ], [ 0, 14.75605, 0 ], [ 0.14075, 0, 14.73197 ] ]

-196.356

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

[ [ 0.001726, 0, 0.000011 ], [ 0.0025, 0, 0.000493 ], [ -0.0025, 0, -0.000493 ], [ -0.001726, 0, -0.000011 ], [ 0.00683, 0, -0.002394 ], [ -0.00628, 0, 0.001253 ], [ 0.002208, 0, 0.000477 ], [ -0.00137, 0, -0.002761 ], [ 0.00137, 0, 0.002761 ], [ -0.002208, 0, -0.000477 ], [ 0.00628, 0, -0.001253 ], [ -0.00683, 0, 0.002394 ], [ 0.002106, 0, -0.000939 ], [ 0.002134, 0, -0.001415 ], [ -0.002134, 0, 0.001415 ], [ -0.002106, 0, 0.000939 ] ]

-0.009882

null

pbe

true

64baad0a4378e5379793e0fad770ed89_225_Ta8Os4W4

[ "As", "Fe", "Na", "Sn" ]

4

ABCD

AsFeNaSn

As1 Fe1 Na1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.363139, 3.363139 ], [ 3.363139, 0, 3.363139 ], [ 3.363139, 3.363139, 0 ] ]

oqmd-3338459

[ [ 3.363140000000002, 3.363140000000002, 3.363140000000002 ], [ 1.681570000000001, 1.681570000000001, 1.681570000000001 ], [ 5.044710000000002, 5.044710000000002, 5.044710000000002 ], [ 0, 0, 0 ] ]

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

[ "As", "Fe", "Na", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.58584, 0, 0 ], [ 0, 6.58584, 0 ], [ 0, 0, 6.58584 ] ]

-17.3336

[ 0, 0, 0, 0 ]

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

2.44076

null

pbe

true

04478728ec472af1454c5c9541b06f04_216_Na1Fe1Sn1As1

[ "Cd", "Rh" ]

4

AB

CdRh

Cd1 Rh1

2

[ 1, 1, 1 ]

3

[ [ 5.181928306, -1.462602581, 0 ], [ 5.181928306, 1.462602581, 0 ], [ -1.91248197, 0, 4.473195962 ] ]

oqmd-8163828

[ [ 0.5776700000000001, 1.3122909599626773e-17, 1.35757 ], [ 7.873710000000001, 1.713624380839954e-16, 3.11563 ], [ 3.3576400000000004, 5.528218882863194e-17, 0.8074 ], [ 5.093740000000001, 1.814729377662268e-17, 3.66579 ] ]

[{"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"]}]

[ "Cd", "Cd", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 14.05439361, 0, -0.0055715 ], [ 0, 12.35770587, 0 ], [ -0.0055715, 0, 15.21314897 ] ]

-16.6404

[ 0, 0, -0.001, -0.001 ]

[ [ -0.012126, 0, -0.000028 ], [ 0.012126, 0, 0.000028 ], [ -0.005117, 0, -0.006185 ], [ 0.005117, 0, 0.006185 ] ]

0.002929

null

pbe

false

67f8426267590421f35e8da435d9c778_12_Cd2Rh2

[ "Ag", "Ge", "Y" ]

9

A6B2C

Ag2GeY6

Ag2 Ge1 Y6

3

[ 1, 1, 1 ]

3

[ [ 8.247498863, 0, 0 ], [ -4.123749432, 7.142543533, 0 ], [ 0, 0, 4.139567985 ] ]

oqmd-6216556

[ [ 4.12375, 2.38085, 2.06978 ], [ 6.560082681894109e-16, 4.7617, 2.06978 ], [ 0, 0, 0 ], [ 3.2623000000000006, 0, 0 ], [ -1.631147301229807, 2.82523, 0 ], [ 2.4926, 4.31731, 0 ], [ 6.13075, 0, 2.06978 ], [ 1.0583700000000005, 1.8331599999999997, 2.06978 ], [ -3.0653777461220946, 5.30939, 2.06978 ] ]

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

[ "Ag", "Ag", "Ge", "Y", "Y", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

[ [ 0.94885485, 0, 0 ], [ 0, 0.94885485, 0 ], [ 0, 0, 3.33187067 ] ]

-51.9335

[ 0.016, 0.016, -0.008, 0.166, 0.168, 0.161, 0.153, 0.157, 0.14 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.012915, 0, 0 ], [ -0.006458, 0.011185, 0 ], [ -0.006458, -0.011185, 0 ], [ 0.018232, 0, 0 ], [ -0.009116, -0.01579, 0 ], [ -0.009116, 0.01579, 0 ] ]

2.02253

null

pbe

true

e84a0b960af85f3344705a56ca414978_189_Y6Ag2Ge1

[ "Nb", "O", "Rb", "S" ]

68

A10B4C2D

Nb2ORb4S10

Nb2 O1 Rb4 S10

4

[ 1, 1, 1 ]

3

[ [ 13.186621994, 0, 0 ], [ 0, 7.919754923, 0 ], [ 0, 0, 18.363836991 ] ]

oqmd-9913782

[ [ 11.82358, 2.22531, 1.03013 ], [ 5.230269999999999, 5.69445, 1.03013 ], [ 12.647, 1.9108499999999995, 4.493289999999999 ], [ 6.053689999999999, 6.00891, 4.493289999999999 ], [ 7.95635, 2.22531, 10.21205 ], [ 1.36304, 5.69445, 10.21205 ], [ 7.132929999999999, 1.9108499999999995, 13.675209999999998 ], [ 0.5396199999999999, 6.00891, 13.675209999999998 ], [ 1.0211, 2.1485499999999997, 5.35263 ], [ 7.61441, 5.77121, 5.35263 ], [ 5.572209999999999, 2.1485499999999997, 14.53455 ], [ 12.165520000000004, 5.77121, 14.53455 ], [ 7.41487, 2.302789999999999, 0.31111 ], [ 0.8215599999999998, 5.61697, 0.31111 ], [ 3.1469099999999997, 2.50444, 2.77984 ], [ 9.74022, 5.41532, 2.77984 ], [ 7.83269, 2.79834, 5.7389 ], [ 1.2393799999999997, 5.121419999999999, 5.7389 ], [ 3.08806, 1.30731, 7.063769999999999 ], [ 9.68137, 6.61245, 7.063769999999999 ], [ 12.365059999999998, 2.302789999999999, 9.49303 ], [ 5.77175, 5.61697, 9.49303 ], [ 3.4464, 2.50444, 11.96176 ], [ 10.03971, 5.41532, 11.96176 ], [ 11.947240000000004, 2.79834, 14.92082 ], [ 5.35393, 5.121419999999999, 14.92082 ], [ 3.50525, 1.30731, 16.24569 ], [ 10.09856, 6.61245, 16.24569 ], [ 0.88454, 2.00703, 0.02226 ], [ 7.477849999999999, 5.91273, 0.02226 ], [ 10.05288, 0.55077, 1.3371999999999995 ], [ 3.45957, 7.368989999999999, 1.3371999999999995 ], [ 0.12397, 0.36384, 2.6462599999999994 ], [ 6.71728, 7.55592, 2.6462599999999994 ], [ 13.00874, 3.67751, 2.7277699999999996 ], [ 6.415429999999999, 4.24225, 2.7277699999999996 ], [ 10.17165, 1.92599, 2.88929 ], [ 3.5783399999999994, 5.99377, 2.88929 ], [ 5.74083, 0.53679, 4.25472 ], [ 12.33414, 7.38297, 4.25472 ], [ 11.17785, 3.66191, 5.52578 ], [ 4.58454, 4.25785, 5.52578 ], [ 11.0615, 1.80272, 6.44403 ], [ 4.46819, 6.11704, 6.44403 ], [ 7.11932, 0.7383599999999999, 8.3558 ], [ 0.52601, 7.1814, 8.3558 ], [ 8.90464, 3.90009, 9.0085 ], [ 2.311329999999999, 4.01967, 9.0085 ], [ 5.70877, 2.00703, 9.20418 ], [ 12.30208, 5.91273, 9.20418 ], [ 9.72705, 0.55077, 10.51912 ], [ 3.13374, 7.368989999999999, 10.51912 ], [ 6.46934, 0.36384, 11.82818 ], [ 13.06265, 7.55592, 11.82818 ], [ 6.77119, 3.67751, 11.909689999999998 ], [ 0.17788, 4.24225, 11.909689999999998 ], [ 9.60828, 1.92599, 12.07121 ], [ 3.01497, 5.99377, 12.07121 ], [ 0.85248, 0.53679, 13.43664 ], [ 7.445789999999999, 7.38297, 13.43664 ], [ 8.602079999999999, 3.66191, 14.7077 ], [ 2.00877, 4.25785, 14.7077 ], [ 8.71843, 1.80272, 15.62595 ], [ 2.12512, 6.11704, 15.62595 ], [ 12.66061, 0.7383599999999999, 17.53772 ], [ 6.0672999999999995, 7.1814, 17.53772 ], [ 10.87529, 3.90009, 18.19042 ], [ 4.28198, 4.01967, 18.19042 ] ]

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

[ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "O", "O", "O", "O", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.1176470588235294, 0.058823529411764705, 0.2352941176470588, 0.5882352941176471 ]

[ [ 1.92633103, 0, 0 ], [ 0, 3.13656286, 0 ], [ 0, 0, 2.84128084 ] ]

-352.3

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

[ [ 0.070871, 0.006192, 0.050347 ], [ 0.070871, -0.006192, 0.050347 ], [ 0.055812, 0.094173, 0.052494 ], [ 0.055812, -0.094173, 0.052494 ], [ -0.070871, 0.006192, 0.050347 ], [ -0.070871, -0.006192, 0.050347 ], [ -0.055812, 0.094173, 0.052494 ], [ -0.055812, -0.094173, 0.052494 ], [ -0.052493, -0.012651, -0.059759 ], [ -0.052493, 0.012651, -0.059759 ], [ 0.052493, -0.012651, -0.059759 ], [ 0.052493, 0.012651, -0.059759 ], [ 0.005201, 0.002151, -0.012427 ], [ 0.005201, -0.002151, -0.012427 ], [ 0.0075, -0.008318, 0.0024 ], [ 0.0075, 0.008318, 0.0024 ], [ -0.004212, -0.002813, 0.005875 ], [ -0.004212, 0.002813, 0.005875 ], [ 0.001596, 0.006621, 0.000174 ], [ 0.001596, -0.006621, 0.000174 ], [ -0.005201, 0.002151, -0.012427 ], [ -0.005201, -0.002151, -0.012427 ], [ -0.0075, -0.008318, 0.0024 ], [ -0.0075, 0.008318, 0.0024 ], [ 0.004212, -0.002813, 0.005875 ], [ 0.004212, 0.002813, 0.005875 ], [ -0.001596, 0.006621, 0.000174 ], [ -0.001596, -0.006621, 0.000174 ], [ -0.011348, -0.006067, 0.020302 ], [ -0.011348, 0.006067, 0.020302 ], [ -0.001706, 0.017421, 0.015148 ], [ -0.001706, -0.017421, 0.015148 ], [ 0.005137, -0.034903, -0.016959 ], [ 0.005137, 0.034903, -0.016959 ], [ -0.003187, -0.00529, -0.013524 ], [ -0.003187, 0.00529, -0.013524 ], [ -0.005199, 0.012648, 0.018982 ], [ -0.005199, -0.012648, 0.018982 ], [ 0.028872, 0.002888, -0.022986 ], [ 0.028872, -0.002888, -0.022986 ], [ 0.013228, 0.01107, -0.037899 ], [ 0.013228, -0.01107, -0.037899 ], [ 0.021691, -0.039907, 0.012727 ], [ 0.021691, 0.039907, 0.012727 ], [ 0.03192, -0.009745, -0.006574 ], [ 0.03192, 0.009745, -0.006574 ], [ 0.006522, 0.018085, -0.008322 ], [ 0.006522, -0.018085, -0.008322 ], [ 0.011348, -0.006067, 0.020302 ], [ 0.011348, 0.006067, 0.020302 ], [ 0.001706, 0.017421, 0.015148 ], [ 0.001706, -0.017421, 0.015148 ], [ -0.005137, -0.034903, -0.016959 ], [ -0.005137, 0.034903, -0.016959 ], [ 0.003187, -0.00529, -0.013524 ], [ 0.003187, 0.00529, -0.013524 ], [ 0.005199, 0.012648, 0.018982 ], [ 0.005199, -0.012648, 0.018982 ], [ -0.028872, 0.002888, -0.022986 ], [ -0.028872, -0.002888, -0.022986 ], [ -0.013228, 0.01107, -0.037899 ], [ -0.013228, -0.01107, -0.037899 ], [ -0.021691, -0.039907, 0.012727 ], [ -0.021691, 0.039907, 0.012727 ], [ -0.03192, -0.009745, -0.006574 ], [ -0.03192, 0.009745, -0.006574 ], [ -0.006522, 0.018085, -0.008322 ], [ -0.006522, -0.018085, -0.008322 ] ]

0.000124

null

pbe

true

ad060184c252c826dacca39f00f1ddcb_29_Rb16Nb8S40O4

[ "Gd", "Ti" ]

14

A4B3

Gd3Ti4

Gd3 Ti4

2

[ 1, 1, 1 ]

3

[ [ 5.67736, 6.555754, 0 ], [ -2.836894, 8.193154, 0 ], [ 0, 0, 4.902496 ] ]

oqmd-2652255

[ [ 3.0968400000000007, 8.339179999999997, 0 ], [ -0.0007199999999995025, 6.260350000000006, 0 ], [ -0.25374000000000113, 9.98087, 0 ], [ 2.1491500000000014, 6.406680000000005, 2.4512400000000008 ], [ 1.8944100000000024, 10.12752, 2.4512400000000008 ], [ -1.2020700000000009, 8.047609999999999, 2.4512400000000008 ], [ 5.35775, 6.410440000000001, 0 ], [ 3.12369, 4.712830000000001, 0 ], [ -0.00015000000000083227, 3.276830000000005, 0 ], [ 2.873610000000003, 11.820339999999998, 0 ], [ 1.6098999999999968, 3.4824899999999985, 2.4512400000000008 ], [ 5.051249999999996, 8.33682, 2.4512400000000008 ], [ -0.9815299999999992, 4.567929999999998, 2.4512400000000008 ], [ 1.895149999999998, 13.110459999999998, 2.4512400000000008 ] ]

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

[ "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.42857142857142855, 0.5714285714285714 ]

[ [ 5.47639, 0.00201, 0 ], [ 0.00201, 5.45594, 0 ], [ 0, 0, 4.58108 ] ]

-87.0407

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

[ [ 0.002448, 0.015789, 0 ], [ 0.005498, -0.015658, 0 ], [ -0.013322, 0.001381, 0 ], [ 0.005893, -0.00196, 0 ], [ -0.002044, 0.010243, 0 ], [ -0.001143, -0.010023, 0 ], [ 0.022213, 0.013098, 0 ], [ -0.021024, 0.005993, 0 ], [ 0.001435, 0.00385, 0 ], [ 0.004905, -0.02706, 0 ], [ 0.00589, -0.010381, 0 ], [ -0.017663, 0.002576, 0 ], [ 0.007664, 0.015821, 0 ], [ -0.00075, -0.003668, 0 ] ]

0.029195

null

pbe

false

2d66db4505dd159df52990b63aaed25a_176_Gd6Ti8

[ "Cu", "F", "K", "Na" ]

10

A6B2CD

CuF6KNa2

Cu1 F6 K1 Na2

4

[ 1, 1, 1 ]

3

[ [ -2.846474485, 2.846474485, 4.204320434 ], [ 2.846474485, -2.846474485, 4.204320434 ], [ 2.846474485, 2.846474485, -4.204320434 ] ]

oqmd-9954666

[ [ 0, 0, 0 ], [ -6.184079242048578e-18, 6.184079242048578e-18, 1.89475 ], [ -1.2647992657502967e-16, 1.2647992657502967e-16, 6.513889999999999 ], [ 2.24719, -1.04272, 4.20432 ], [ 1.80375, 0.59928, 4.320805401010112e-17 ], [ 1.04272, 2.2471899999999994, 4.20432 ], [ 0.5992800000000001, 3.88919, -4.662430871033358e-16 ], [ -3.334847430233153e-18, 3.334847430233153e-18, 4.20432 ], [ -2.6190505159653886e-16, 2.84647, 2.10216 ], [ 2.84647, -3.986044667150755e-17, 2.10216 ] ]

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

[ "Cu", "F", "F", "F", "F", "F", "F", "K", "Na", "Na" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.1, 0.2 ]

[ [ 51.37738945, -0.00000707, 0 ], [ -0.00000707, 51.37738945, 0 ], [ 0, 0, 61.29871144 ] ]

-39.6935

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

[ [ 0, 0, 0 ], [ 0, 0, -0.022954 ], [ 0, 0, 0.022954 ], [ 0.039464, 0.032604, 0 ], [ 0.032604, -0.039464, 0 ], [ -0.032604, 0.039464, 0 ], [ -0.039464, -0.032604, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

83948ad6677a1c64ceb41276ac291cf7_87_K1Na2Cu1F6

[ "Cu", "S", "Sr", "Yb" ]

24

A3BCD

CuS3SrYb

Cu1 S3 Sr1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 11.014215, 0, 0 ], [ 0, 4.020134, 0 ], [ 0, 0, 11.571353 ] ]

oqmd-4696160

[ [ 8.281599999999994, 0, 2.4268 ], [ 2.7744900000000055, 0, 3.358879999999998 ], [ 8.239710000000004, 2.01007, 8.212469999999996 ], [ 2.7326000000000037, 2.01007, 9.144550000000006 ], [ 6.776309999999997, 0, 0.6789600000000005 ], [ 10.45871, 0, 1.6676499999999967 ], [ 2.470390000000001, 2.01007, 2.329990000000001 ], [ 7.977500000000001, 2.01007, 3.455689999999997 ], [ 4.9516, 0, 4.118019999999999 ], [ 1.269199999999996, 0, 5.106699999999997 ], [ 9.745, 2.01007, 6.464649999999997 ], [ 6.062609999999999, 2.01007, 7.453330000000006 ], [ 3.0367099999999985, 0, 8.115659999999998 ], [ 8.543819999999998, 0, 9.241360000000006 ], [ 0.5555000000000002, 2.01007, 9.903689999999996 ], [ 4.237890000000002, 2.01007, 10.892379999999994 ], [ 2.001070000000003, 0, 0.0381 ], [ 7.508170000000002, 0, 5.747559999999996 ], [ 3.5060299999999964, 2.01007, 5.823779999999997 ], [ 9.013139999999996, 2.01007, 11.533250000000006 ], [ 5.410169999999996, 2.01007, 2.114669999999996 ], [ 10.917269999999997, 2.01007, 3.6710000000000007 ], [ 0.09693000000000006, 0, 7.9003400000000035 ], [ 5.604040000000003, 0, 9.456669999999995 ] ]

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 6.75233, 0, 0 ], [ 0, 7.45429, 0 ], [ 0, 0, 7.26879 ] ]

-112.047

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

[ [ 0.002085, 0, 0.02831 ], [ 0.002085, 0, -0.02831 ], [ -0.002085, 0, 0.02831 ], [ -0.002085, 0, -0.02831 ], [ -0.017537, 0, 0.024431 ], [ -0.009401, 0, 0.011018 ], [ 0.004723, 0, -0.046784 ], [ 0.004723, 0, 0.046784 ], [ -0.009401, 0, -0.011018 ], [ -0.017537, 0, -0.024431 ], [ 0.017537, 0, 0.024431 ], [ 0.009401, 0, 0.011018 ], [ -0.004723, 0, -0.046784 ], [ -0.004723, 0, 0.046784 ], [ 0.009401, 0, -0.011018 ], [ 0.017537, 0, -0.024431 ], [ 0.009372, 0, 0.010803 ], [ 0.009372, 0, -0.010803 ], [ -0.009372, 0, 0.010803 ], [ -0.009372, 0, -0.010803 ], [ 0.025984, 0, 0.041375 ], [ 0.025984, 0, -0.041375 ], [ -0.025984, 0, 0.041375 ], [ -0.025984, 0, -0.041375 ] ]

null

pbe

false

a672224305ac02e858d32f86b6c019c6_62_Sr4Yb4Cu4S12

[ "Mg", "Pb", "Re", "Ta" ]

4

ABCD

MgPbReTa

Mg1 Pb1 Re1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.30923, 3.30923 ], [ 3.30923, 0, 3.30923 ], [ 3.30923, 3.30923, 0 ] ]

oqmd-2942004

[ [ 4.963840000000001, 4.963840000000001, 4.963840000000001 ], [ 3.30923, 3.30923, 3.30923 ], [ 1.654610000000001, 1.654610000000001, 1.654610000000001 ], [ 0, 0, 0 ] ]

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

[ "Mg", "Pb", "Re", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.26515, 0, 0 ], [ 0, 7.26515, 0 ], [ 0, 0, 7.26515 ] ]

-27.8367

[ 0, 0, 0, 0 ]

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

0.000841

null

pbe

true

53b1804da2492a9929cd9673bd764b34_216_Mg1Ta1Re1Pb1

[ "Bi", "Mo" ]

2

AB

BiMo

Bi1 Mo1

2

[ 1, 1, 1 ]

3

[ [ 3.461402, 0, 0 ], [ -1.730701, 2.997657, 0 ], [ 0, 0, 4.061558 ] ]

oqmd-4140295

[ [ 1.7307000000000017, 0.9992199999999986, 3.046169999999999 ], [ -6.290907648905697e-17, 1.9984300000000013, 1.0153899999999982 ] ]

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

[ "Bi", "Mo" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 19.11207, 0, 0 ], [ 0, 19.11201, 0 ], [ 0, 0, 8.89434 ] ]

-13.3587

[ -0.001, 0.013 ]

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

0.017534

null

pbe

true

913d0b63f2cc220a32e157b7eeae60e3_187_Bi1Mo1

[ "Cd", "Pt" ]

40

A7B3

Cd7Pt3

Cd7 Pt3

2

[ 1, 1, 1 ]

3

[ [ 7.810529312, 0, 0 ], [ 0, 19.905841157, 0 ], [ 0, 0, 5.206407878 ] ]

oqmd-5170715

[ [ 5.311689999999998, 13.429789999999992, 0.31105000000000005 ], [ 5.311689999999998, 16.428979999999992, 0.31105000000000005 ], [ 5.207240000000001, 4.976459999999994, 0.38396999999999987 ], [ 7.619069999999999, 2.2374700000000045, 0.4198100000000001 ], [ 7.619069999999999, 7.715460000000006, 0.4198100000000001 ], [ 5.162929999999998, 10.322349999999997, 0.8120700000000003 ], [ 5.162929999999998, 19.536419999999993, 0.8120700000000003 ], [ 1.25766, 10.322349999999997, 1.7911299999999977 ], [ 1.25766, 19.536419999999993, 1.7911299999999977 ], [ 3.7138000000000018, 2.2374700000000045, 2.183390000000002 ], [ 3.7138000000000018, 7.715460000000006, 2.183390000000002 ], [ 1.3019700000000038, 4.976459999999994, 2.219230000000002 ], [ 1.4064199999999998, 13.429789999999992, 2.292150000000001 ], [ 1.4064199999999998, 16.428979999999992, 2.292150000000001 ], [ 6.404110000000004, 3.4768700000000057, 2.9142599999999983 ], [ 6.404110000000004, 6.476060000000006, 2.9142599999999983 ], [ 6.508559999999999, 14.929380000000002, 2.9871799999999977 ], [ 4.096730000000002, 12.190389999999992, 3.023020000000002 ], [ 4.096730000000002, 17.668379999999996, 3.023020000000002 ], [ 6.552870000000003, 0.36943000000000054, 3.4152800000000014 ], [ 6.552870000000003, 9.58349, 3.4152800000000014 ], [ 2.647599999999998, 0.36943000000000054, 4.394339999999999 ], [ 2.647599999999998, 9.58349, 4.394339999999999 ], [ 0.19146000000000005, 12.190389999999992, 4.786599999999998 ], [ 0.19146000000000005, 17.668379999999996, 4.786599999999998 ], [ 2.6032900000000017, 14.929380000000002, 4.822439999999998 ], [ 2.4988399999999977, 3.4768700000000057, 4.895360000000002 ], [ 2.4988399999999977, 6.476060000000006, 4.895360000000002 ], [ 2.918409999999999, 12.044419999999995, 0.3438499999999997 ], [ 2.918409999999999, 17.814349999999994, 0.3438499999999997 ], [ 7.676569999999997, 14.929380000000002, 0.36427000000000015 ], [ 3.771299999999999, 14.929380000000002, 2.2389299999999976 ], [ 6.823669999999996, 12.044419999999995, 2.2593500000000013 ], [ 6.823669999999996, 17.814349999999994, 2.2593500000000013 ], [ 0.9868599999999992, 2.091500000000006, 2.9470599999999973 ], [ 0.9868599999999992, 7.861430000000005, 2.9470599999999973 ], [ 4.039229999999996, 4.976459999999994, 2.967480000000001 ], [ 0.13395999999999983, 4.976459999999994, 4.842139999999999 ], [ 4.892119999999997, 2.091500000000006, 4.862560000000003 ], [ 4.892119999999997, 7.861430000000005, 4.862560000000003 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.7, 0.3 ]

[ [ 15.45803737, 0, 0 ], [ 0, 15.07360618, 0 ], [ 0, 0, 13.36558888 ] ]

-107.714

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

[ [ 0.007592, 0.005418, -0.019126 ], [ 0.007592, -0.005418, -0.019126 ], [ -0.009029, 0, -0.008512 ], [ 0.031146, 0.017903, -0.000878 ], [ 0.031146, -0.017903, -0.000878 ], [ 0.012998, 0.016105, -0.004161 ], [ 0.012998, -0.016105, -0.004161 ], [ 0.012998, 0.016105, 0.004161 ], [ 0.012998, -0.016105, 0.004161 ], [ 0.031146, 0.017903, 0.000878 ], [ 0.031146, -0.017903, 0.000878 ], [ -0.009029, 0, 0.008512 ], [ 0.007592, 0.005418, 0.019126 ], [ 0.007592, -0.005418, 0.019126 ], [ -0.007592, 0.005418, -0.019126 ], [ -0.007592, -0.005418, -0.019126 ], [ 0.009029, 0, -0.008512 ], [ -0.031146, 0.017903, -0.000878 ], [ -0.031146, -0.017903, -0.000878 ], [ -0.012998, 0.016105, -0.004161 ], [ -0.012998, -0.016105, -0.004161 ], [ -0.012998, 0.016105, 0.004161 ], [ -0.012998, -0.016105, 0.004161 ], [ -0.031146, 0.017903, 0.000878 ], [ -0.031146, -0.017903, 0.000878 ], [ 0.009029, 0, 0.008512 ], [ -0.007592, 0.005418, 0.019126 ], [ -0.007592, -0.005418, 0.019126 ], [ 0.000308, 0.00652, 0.011664 ], [ 0.000308, -0.00652, 0.011664 ], [ 0.009044, 0, -0.003198 ], [ 0.009044, 0, 0.003198 ], [ 0.000308, 0.00652, -0.011664 ], [ 0.000308, -0.00652, -0.011664 ], [ -0.000308, 0.00652, 0.011664 ], [ -0.000308, -0.00652, 0.011664 ], [ -0.009044, 0, -0.003198 ], [ -0.009044, 0, 0.003198 ], [ -0.000308, 0.00652, -0.011664 ], [ -0.000308, -0.00652, -0.011664 ] ]

0.001832

null

pbe

true

7c3194628c6f9bfa55ba949ab1e6d959_62_Cd28Pt12

[ "Br", "S", "Y" ]

5

A2B2C

Br2SY2

Br2 S1 Y2

3

[ 1, 1, 1 ]

3

[ [ 1.989351033, 1.148552354, 10.505955192 ], [ -1.989351033, 1.148552354, 10.505955192 ], [ 0, -2.297104709, 10.505955192 ] ]

oqmd-6318852

[ [ -1.0108560923388143e-16, -7.509277634531992e-17, 8.5301 ], [ -4.448288591891907e-16, -9.758582554519403e-17, 22.98777 ], [ -3.1395525867918587e-16, 1.2148783163039843e-17, 15.75893 ], [ -9.456012256677744e-17, -1.3012534485767537e-18, 3.81461 ], [ -5.341777203899863e-16, -4.8438947481637336e-18, 27.70326 ] ]

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

[ "Br", "Br", "S", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 1.42560136, 0, 0 ], [ 0, 1.42560136, 0 ], [ 0, 0, 1.76119528 ] ]

-29.724

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

[ [ 0, 0, 0.016956 ], [ 0, 0, -0.016956 ], [ 0, 0, 0 ], [ 0, 0, 0.01029 ], [ 0, 0, -0.01029 ] ]

0.007822

null

pbe

false

b2a250b4aca997eb89f09eab93fcde01_166_Y2S1Br2

[ "Co", "Er", "Ir" ]

3

ABC

CoErIr

Co1 Er1 Ir1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.118551, 3.118551 ], [ 3.118551, 0, 3.118551 ], [ 3.118551, 3.118551, 0 ] ]

oqmd-3964868

[ [ 1.5592799999999984, 1.5592799999999984, 1.5592799999999984 ], [ 4.677830000000003, 4.677830000000003, 4.677830000000003 ], [ 0, 0, 0 ] ]

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

[ "Co", "Er", "Ir" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.60267, 0, 0 ], [ 0, 6.60267, 0 ], [ 0, 0, 6.60267 ] ]

-20.4987

[ 0, 0, 0 ]

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

2.43749

null

pbe

true

e085c0c053882f2aaef11e9cc879cac3_216_Er1Co1Ir1

[ "Ga", "Ni", "Zr" ]

9

ABC

GaNiZr

Ga1 Ni1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 6.762446747, 0, 0 ], [ -3.381223373, 5.856450674, 0 ], [ 0, 0, 3.586347252 ] ]

oqmd-5713273

[ [ 1.73224, 0, 0 ], [ -0.8661177797942944, 1.50016, 0 ], [ 2.515110000000001, 4.35629, 0 ], [ 3.381220000000001, 1.95215, 0 ], [ 6.679357535464139e-17, 3.9043, 0 ], [ 0, 0, 1.7931699999999997 ], [ 4.01223, 0, 1.7931699999999997 ], [ 1.375110000000001, 2.381759999999999, 1.7931699999999997 ], [ -2.0061132067735685, 3.4746899999999994, 1.7931699999999997 ] ]

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

[ "Ga", "Ga", "Ga", "Ni", "Ni", "Ni", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 19.69333133, 0, 0 ], [ 0, 19.69333133, 0 ], [ 0, 0, -0.68453734 ] ]

-57.2412

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

[ [ -0.000251, 0, 0 ], [ 0.000126, -0.000218, 0 ], [ 0.000126, 0.000218, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.038174, 0, 0 ], [ 0.019087, 0.03306, 0 ], [ 0.019087, -0.03306, 0 ] ]

0.00029

null

pbe

true

112f20e79e23dd3d0b2050cb826c6258_189_Zr3Ga3Ni3

[ "Ga", "U", "Zn" ]

3

ABC

GaUZn

Ga1 U1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.338808, 3.338808 ], [ 3.338808, 0, 3.338808 ], [ 3.338808, 3.338808, 0 ] ]

oqmd-3760465

[ [ 1.6694100000000018, 1.6694100000000018, 1.6694100000000018 ], [ 0, 0, 0 ], [ 5.00821, 5.00821, 5.00821 ] ]

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

[ "Ga", "U", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.41344, 0, 0 ], [ 0, 4.41344, 0 ], [ 0, 0, 4.41344 ] ]

-13.6611

[ 0, 0, 0 ]

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

2.76757

null

pbe

true

e1e8c3baa2d018664997c87f18a2b1bf_216_U1Zn1Ga1

[ "Ag", "Ge", "O", "Tl" ]

9

A4B3CD

Ag3GeO4Tl

Ag3 Ge1 O4 Tl1

4

[ 1, 1, 1 ]

3

[ [ 5.277558432, 0, 0 ], [ 0, 5.277558432, 0 ], [ 0, 0, 5.277558432 ] ]

oqmd-6611464

[ [ 2.63878, 2.63878, 0 ], [ 2.63878, 0, 2.63878 ], [ 0, 2.63878, 2.63878 ], [ 2.63878, 2.63878, 2.63878 ], [ 1.2887299999999997, 1.2887299999999997, 1.2887299999999997 ], [ 3.98883, 3.98883, 1.2887299999999997 ], [ 3.98883, 1.2887299999999997, 3.98883 ], [ 1.2887299999999997, 3.98883, 3.98883 ], [ 0, 0, 0 ] ]

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

[ "Ag", "Ag", "Ag", "Ge", "O", "O", "O", "O", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.1111111111111111, 0.4444444444444444, 0.1111111111111111 ]

[ [ 42.14233528, 0, 0 ], [ 0, 42.14233528, 0 ], [ 0, 0, 42.14233528 ] ]

-36.7845

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.01064, -0.01064, -0.01064 ], [ 0.01064, 0.01064, -0.01064 ], [ 0.01064, -0.01064, 0.01064 ], [ -0.01064, 0.01064, 0.01064 ], [ 0, 0, 0 ] ]

null

pbe

true

dd3a49556bd834d1764304ec08f69591_215_Tl1Ag3Ge1O4

[ "As", "Co", "Nd", "O" ]

8

ABCD

AsCoNdO

As1 Co1 Nd1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.38253, 0, 0 ], [ 0, 4.38253, 0 ], [ 0, 0, 9.254334 ] ]

oqmd-3110221

[ [ 3.2868999999999993, 3.2868999999999993, 2.776959999999997 ], [ 1.095639999999999, 1.095639999999999, 6.477359999999996 ], [ 3.2868999999999993, 3.2868999999999993, 0.19143999999999992 ], [ 1.095639999999999, 1.095639999999999, 9.062899999999996 ], [ 3.2868999999999993, 1.095639999999999, 4.627169999999996 ], [ 1.095639999999999, 3.2868999999999993, 4.627169999999996 ], [ 3.2868999999999993, 1.095639999999999, 0 ], [ 1.095639999999999, 3.2868999999999993, 0 ] ]

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

[ "As", "As", "Co", "Co", "Nd", "Nd", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -3.19776, 0, 0 ], [ 0, -3.19776, 0 ], [ 0, 0, 17.46947 ] ]

-38.748

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

[ [ 0, 0, -0.377688 ], [ 0, 0, 0.377688 ], [ 0, 0, 0.225328 ], [ 0, 0, -0.225328 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.70007

null

pbe

true

d452748a5fdda47548704820d3603e77_129_Nd2Co2As2O2

[ "Pm", "Sb", "Zr" ]

3

ABC

PmSbZr

Pm1 Sb1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.671436318, 3.671436318 ], [ 3.671436318, 0, 3.671436318 ], [ 3.671436318, 3.671436318, 0 ] ]

oqmd-4882075

[ [ 0, 0, 0 ], [ 1.8357199999999976, 1.8357199999999976, 1.8357199999999976 ], [ 5.507149999999998, 5.507149999999998, 5.507149999999998 ] ]

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

[ "Pm", "Sb", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.17270779, 0, 0 ], [ 0, 2.17270779, 0 ], [ 0, 0, 2.17270779 ] ]

-16.2191

[ 0.673, -0.054, 1.634 ]

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

3.57747

null

pbe

true

8f11e30c8d7bc10af3bebe0dc8cb15c6_216_Pm1Zr1Sb1

[ "As", "Mn", "Nb", "O" ]

8

ABCD

AsMnNbO

As1 Mn1 Nb1 O1

4

[ 1, 1, 1 ]

3

[ [ 3.537860632, 0, 0 ], [ 0, 6.053764896, 0 ], [ 0, 0, 6.284322922 ] ]

oqmd-7136334

[ [ 0, 4.287519999999999, 2.0619 ], [ 0, 1.7662399999999998, 5.20406 ], [ 0, 0.67924, 2.77058 ], [ 0, 5.37452, 5.912739999999999 ], [ 1.76893, 2.7175199999999995, 0.64146 ], [ 1.76893, 3.33624, 3.78362 ], [ 1.76893, 1.62113, 2.40657 ], [ 1.76893, 4.43263, 5.54873 ] ]

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

[ "As", "As", "Mn", "Mn", "Nb", "Nb", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.16107948, 0, 0 ], [ 0, 19.1743739, 0 ], [ 0, 0, 16.4407727 ] ]

-61.2813

[ 0.012, 0.014, 4.413, 4.417, -0.833, -0.823, 0.002, 0.004 ]

[ [ 0, -0.001095, 0.03376 ], [ 0, 0.001095, 0.03376 ], [ 0, 0.018112, -0.01031 ], [ 0, -0.018112, -0.01031 ], [ 0, 0.029639, -0.013474 ], [ 0, -0.029639, -0.013474 ], [ 0, -0.027817, -0.009976 ], [ 0, 0.027817, -0.009976 ] ]

7.1282

null

pbe

false

f070732985b9d77dd0206ea4f5c4ad8a_26_Mn2Nb2As2O2

[ "Cd", "Cu", "O", "Se" ]

8

ABCD

CdCuOSe

Cd1 Cu1 O1 Se1

4

[ 1, 1, 1 ]

3

[ [ 3.595953, 0, 0 ], [ -1.797976, 3.114215, 0 ], [ 0, 0, 12.217187 ] ]

oqmd-3265620

[ [ -5.64425911568757e-17, 2.0760999999999994, 3.3218099999999993 ], [ 1.797979999999999, 1.0381199999999997, 9.4304 ], [ 0, 0, 6.005780000000006 ], [ 0, 0, 12.114370000000005 ], [ 0, 0, 4.093650000000005 ], [ 0, 0, 10.202240000000003 ], [ 1.7979800000000006, 1.0381100000000014, 1.0889899999999997 ], [ -5.64425911568757e-17, 2.0760999999999994, 7.197579999999999 ] ]

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

[ "Cd", "Cd", "Cu", "Cu", "O", "O", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 21.114, 0, 0 ], [ 0, 21.06913, 0 ], [ 0, 0, 33.84298 ] ]

-27.4559

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

[ [ 0, 0.000261, -0.04458 ], [ 0, -0.000261, -0.04458 ], [ 0, 0.000017, 0.058256 ], [ 0, -0.000017, 0.058256 ], [ 0, -0.00025, -0.053638 ], [ 0, 0.00025, -0.053638 ], [ 0, -0.000002, 0.039963 ], [ 0, 0.000002, 0.039963 ] ]

null

pbe

false

66a233b26154d4e0008da6efecd06982_186_Cd2Cu2Se2O2

[ "Eu", "Nd", "Ru", "Si" ]

6

A2B2CD

EuNdRu2Si2

Eu1 Nd1 Ru2 Si2

4

[ 1, 1, 1 ]

3

[ [ 4.271496618, 0, 0 ], [ 0, 4.271496618, 0 ], [ 0, 0, 6.859912753 ] ]

oqmd-6514146

[ [ 2.13575, 2.13575, 4.64003 ], [ 0, 0, 2.1928499999999995 ], [ 2.13575, 0, 0.00995 ], [ 0, 2.13575, 0.00995 ], [ 2.13575, 2.13575, 1.16514 ], [ 0, 0, 5.7019 ] ]

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

[ "Eu", "Nd", "Ru", "Ru", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.20581261, 0, 0 ], [ 0, 1.20581261, 0 ], [ 0, 0, 3.91826792 ] ]

-40.2769

[ 0.005, 0.003, 0.001, 0.002, 0, 0 ]

[ [ 0, 0, 0.041732 ], [ 0, 0, -0.069021 ], [ 0, 0, -0.009732 ], [ 0, 0, -0.009732 ], [ 0, 0, 0.056422 ], [ 0, 0, -0.009669 ] ]

0.023095

null

pbe

false

c71b8ce606590c420e25ed919d224021_99_Nd1Eu1Si2Ru2

[ "Au", "Ce", "La", "Si", "Zn" ]

11

A4B2C2D2E

Au2CeLa2Si4Zn2

Au2 Ce1 La2 Si4 Zn2

5

[ 1, 1, 1 ]

3

[ [ -2.141835913, 2.155440811, 12.615452207 ], [ 2.141835913, -2.155440811, 12.615452207 ], [ 2.141835913, 2.155440811, -12.615452207 ] ]

oqmd-10015589

[ [ -4.9976818334186955e-17, 2.15544, 10.19345 ], [ 2.14184, -3.295115462325232e-17, 2.4219999999999997 ], [ 0, 0, 0 ], [ -4.9976818334186955e-17, 2.15544, 3.74401 ], [ 2.14184, -3.295115462325232e-17, 8.871440000000002 ], [ 3.599641999665922e-18, 4.241133907230548e-17, 11.42214 ], [ -2.5782970364120005e-17, 9.372782048068296e-17, 13.80876 ], [ -4.9976818334186955e-17, 2.15544, 7.712889999999999 ], [ 2.1418399999999997, -3.295115462325232e-17, 4.90256 ], [ -3.6239698262913375e-17, -5.394773406016082e-17, 6.30373 ], [ 1.4056369898459292e-17, -3.1957711311882044e-17, 18.92717 ] ]

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

[ "Au", "Au", "Ce", "La", "La", "Si", "Si", "Si", "Si", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.09090909090909093, 0.18181818181818185, 0.3636363636363637, 0.18181818181818185 ]

[ [ 4.10482763, 0, 0 ], [ 0, 4.85441247, 0 ], [ 0, 0, 3.98607998 ] ]

-53.0625

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

[ [ 0, 0, 0.003378 ], [ 0, 0, -0.003378 ], [ 0, 0, 0 ], [ 0, 0, 0.002099 ], [ 0, 0, -0.002099 ], [ 0, 0, -0.008862 ], [ 0, 0, 0.008862 ], [ 0, 0, -0.016985 ], [ 0, 0, 0.016985 ], [ 0, 0, 0.005187 ], [ 0, 0, -0.005187 ] ]

0.003879

null

pbe

false

10751ae8acce0b3bb021dd8f0a84b87b_71_La2Ce1Zn2Si4Au2

[ "Ag", "Hf", "Tc" ]

4

A2BC

AgHf2Tc

Ag1 Hf2 Tc1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.308927588, 3.308927588 ], [ 3.308927588, 0, 3.308927588 ], [ 3.308927588, 3.308927588, 0 ] ]

oqmd-7248166

[ [ 0, 0, 0 ], [ 3.30893, 3.30893, 3.30893 ], [ 4.96339, 4.96339, 4.96339 ], [ 1.6544599999999998, 1.6544599999999998, 1.6544599999999998 ] ]

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

[ "Ag", "Hf", "Hf", "Tc" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 14.68986879, 0, 0 ], [ 0, 14.68986879, 0 ], [ 0, 0, 14.68986879 ] ]

-32.4051

[ 0.001, -0.006, -0.005, 0.031 ]

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

0.021999

null

pbe

true

dea76742d2e9937146c3c95df276ee5b_216_Hf2Tc1Ag1

[ "Br", "K", "S" ]

16

A5B2C

BrK5S2

Br1 K5 S2

3

[ 1, 1, 1 ]

3

[ [ -4.442138555, 4.442138555, 6.863986005 ], [ 4.442138555, -4.442138555, 6.863986005 ], [ 4.442138555, 4.442138555, -6.863986005 ] ]

oqmd-7818610

[ [ 2.890844144431498e-17, -2.890844144431498e-17, 3.431989999999999 ], [ 1.2877307450610775e-16, -1.2877307450610775e-16, 10.29598 ], [ 0, 0, 0 ], [ -2.2093046422986681e-16, 2.2093046422986681e-16, 6.863990000000001 ], [ -1.30419, 3.13794, 5.1346099999999995 ], [ -1.3041900000000008, 3.137940000000001, 8.59336 ], [ 1.3041900000000002, 3.13794, -1.72938 ], [ 1.3041900000000006, 3.1379399999999995, 1.7293799999999997 ], [ 3.1379400000000004, 1.30419, 5.134609999999999 ], [ 3.137940000000001, 1.3041899999999995, 8.593359999999999 ], [ 5.74633, 1.30419, -1.72938 ], [ 5.74633, 1.3041899999999995, 1.7293800000000004 ], [ 3.04782, -1.39432, 6.86399 ], [ 3.04782, 1.3943199999999998, 1.6871962886484195e-16 ], [ 1.3943199999999998, 3.04782, 6.863990000000001 ], [ 1.3943200000000002, 5.83646, -4.2447425104563813e-16 ] ]

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

[ "Br", "Br", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.125, 0.625, 0.25 ]

[ [ 2.52915167, 0, 0 ], [ 0, 2.52915167, 0 ], [ 0, 0, 2.96086861 ] ]

-49.1023

[ 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 ], [ -0.003374, -0.003374, 0.01585 ], [ -0.003374, -0.003374, -0.01585 ], [ 0.003374, -0.003374, 0.01585 ], [ 0.003374, -0.003374, -0.01585 ], [ -0.003374, 0.003374, 0.01585 ], [ -0.003374, 0.003374, -0.01585 ], [ 0.003374, 0.003374, 0.01585 ], [ 0.003374, 0.003374, -0.01585 ], [ -0.007587, -0.007587, 0 ], [ -0.007587, 0.007587, 0 ], [ 0.007587, -0.007587, 0 ], [ 0.007587, 0.007587, 0 ] ]

null

pbe

false

cec751ddf2a2b86c2e923bc3388873d5_140_K10S4Br2

[ "K", "Te", "Ti" ]

15

A8B6C

KTe8Ti6

K1 Te8 Ti6

3

[ 1, 1, 1 ]

3

[ [ 3.844321547, 0, 0 ], [ 0.000548619, 10.617740776, 0 ], [ 0.000333231, 5.308033789, 9.195854499 ] ]

oqmd-9216453

[ [ 1.9221600000000003, 0, 0 ], [ 2.89352, 7.2197, 0.47334 ], [ 2.8932400000000005, 2.10799, 2.70613 ], [ 0.95717, 5.309050000000001, 3.06527 ], [ 0.95172, 9.32767, 3.17961 ], [ 2.8934800000000003, 6.5981000000000005, 6.01624 ], [ 2.8880300000000005, 10.61673, 6.13058 ], [ 0.95196, 13.81778, 6.48972 ], [ 0.95168, 8.70608, 8.72251 ], [ 2.878070000000001, 4.57717, 1.16711 ], [ 2.8782100000000006, 7.318430000000001, 3.38015 ], [ 0.9670899999999998, 11.89453, 4.54769 ], [ 2.8781100000000004, 4.03124, 4.64816 ], [ 0.967, 8.60734, 5.8157 ], [ 0.96714, 11.348610000000004, 8.02874 ] ]

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

[ "K", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.06666666666666667, 0.5333333333333333, 0.4 ]

[ [ 2.25414153, -0.02731025, -0.0000487 ], [ -0.02731025, 1.49706439, -0.01142762 ], [ -0.0000487, -0.01142762, 1.41053104 ] ]

-84.3712

[ 0, -0.005, -0.005, -0.007, -0.005, -0.005, -0.007, -0.005, -0.005, 0.143, 0.148, 0.142, 0.142, 0.148, 0.143 ]

[ [ 0, 0, 0 ], [ 0.004607, 0.016633, -0.012112 ], [ 0.005008, -0.013315, -0.002869 ], [ 0.005476, -0.002616, 0.000924 ], [ -0.005973, 0.002746, -0.017236 ], [ 0.005973, -0.002746, 0.017236 ], [ -0.005476, 0.002616, -0.000924 ], [ -0.005008, 0.013315, 0.002869 ], [ -0.004607, -0.016633, 0.012112 ], [ 0.001795, -0.032101, 0.010612 ], [ 0.002467, 0.004001, -0.026812 ], [ -0.001722, -0.019222, -0.01928 ], [ 0.001722, 0.019222, 0.01928 ], [ -0.002467, -0.004001, 0.026812 ], [ -0.001795, 0.032101, -0.010612 ] ]

0.922888

null

pbe

false

a83a5c5383ce1f0800e8d121d9cf263d_147_K1Ti6Te8

[ "Ba", "Cd", "Ga", "Mg" ]

5

A2BCD

BaCdGaMg2

Ba1 Cd1 Ga1 Mg2

4

[ 1, 1, 1 ]

3

[ [ -2.384213625, 2.384213625, 6.137841229 ], [ 2.384213625, -2.384213625, 6.137841229 ], [ 2.384213625, 2.384213625, -6.137841229 ] ]

oqmd-6482178

[ [ -1.0022755817084978e-20, 1.0022755817084978e-20, 0.07534 ], [ -2.955915290434647e-17, 2.955915290434647e-17, 4.79997 ], [ 3.6327648682273106e-17, -3.6327648682273106e-17, 7.58776 ], [ -9.593109986142628e-17, 2.38421, 2.9752299999999994 ], [ 2.38421, -9.593109986142628e-17, 2.9752299999999994 ] ]

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

[ "Ba", "Cd", "Ga", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 2.97110929, 0, 0 ], [ 0, 2.97110929, 0 ], [ 0, 0, -2.05302561 ] ]

-10.3119

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.012742 ], [ 0, 0, -0.027276 ], [ 0, 0, 0.054306 ], [ 0, 0, -0.019886 ], [ 0, 0, -0.019886 ] ]

null

pbe

true

168adfc11f0538e6a6a95f944dc88764_107_Ba1Mg2Cd1Ga1

[ "Ca", "Cu", "Pd", "Ta" ]

4

ABCD

CaCuPdTa

Ca1 Cu1 Pd1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.237731, 3.237731 ], [ 3.237731, 0, 3.237731 ], [ 3.237731, 3.237731, 0 ] ]

oqmd-2887538

[ [ 0, 0, 0 ], [ 4.8565900000000015, 4.8565900000000015, 4.8565900000000015 ], [ 3.2377399999999974, 3.2377399999999974, 3.2377399999999974 ], [ 1.6188600000000029, 1.6188600000000029, 1.6188600000000029 ] ]

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

[ "Ca", "Cu", "Pd", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 13.12547, 0, 0 ], [ 0, 13.12547, 0 ], [ 0, 0, 13.12547 ] ]

-21.6162

[ 0, 0, 0, 0 ]

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

-0.000019

null

pbe

false

b68f256cce93eba9622767afd0bf31ef_216_Ca1Ta1Cu1Pd1

[ "Cd", "Fe", "O", "Se" ]

8

ABCD

CdFeOSe

Cd1 Fe1 O1 Se1

4

[ 1, 1, 1 ]

3

[ [ -3.708584, 0, 0 ], [ 0, 0, -6.107934 ], [ -1.854292, -6.215214, 0 ] ]

oqmd-3264008

[ [ -1.8542999999999976, -1.3258999999999983, -4.58094 ], [ -3.708580000000001, -4.889319999999997, -1.526980000000002 ], [ -3.708580000000001, -1.1915, -1.526980000000002 ], [ -1.8543000000000007, -5.023720000000002, -4.58094 ], [ 0, 0, 0 ], [ 0, 0, -3.053959999999998 ], [ -1.8543000000000016, -2.8409900000000015, -1.526980000000002 ], [ -3.708579999999999, -3.374219999999999, -4.58094 ] ]

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

[ "Cd", "Cd", "Fe", "Fe", "O", "O", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 22.72084, 0, 0 ], [ 0, 21.59304, 0 ], [ 0, 0, 23.16774 ] ]

-35.1684

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

[ [ 0, -0.094474, 0 ], [ 0, 0.094474, 0 ], [ 0, -0.010685, 0 ], [ 0, 0.010685, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.044518, 0 ], [ 0, -0.044518, 0 ] ]

7.85459

null

pbe

false

1367aa9e0c8abfd6c02c6dc091928166_63_Cd2Fe2Se2O2

[ "Fe", "Ta" ]

8

A3B

FeTa3

Fe1 Ta3

2

[ 1, 1, 1 ]

3

[ [ 5.60698, 0, 0 ], [ -2.80349, 4.855788, 0 ], [ 0, 0, 4.857042 ] ]

oqmd-1992711

[ [ 2.803489999999997, 1.6185899999999995, 1.21426 ], [ -2.8192492630216445e-15, 3.2371900000000022, 3.642780000000001 ], [ 2.8015674149662458e-15, 1.6624099999999984, 1.21426 ], [ -1.3638, 4.024579999999999, 1.21426 ], [ 1.3638, 4.024579999999999, 1.21426 ], [ 1.4396899999999997, 0.8312100000000009, 3.642780000000001 ], [ 4.16729, 0.8312100000000009, 3.642780000000001 ], [ 2.803489999999998, 3.1933800000000017, 3.642780000000001 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ -0.08884, 0, 0 ], [ 0, -0.08884, 0 ], [ 0, 0, 1.10588 ] ]

-85.5996

[ 0.901, 0.9, -0.061, -0.022, -0.1, -0.1, -0.023, -0.06 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.195838, 0 ], [ -0.169601, 0.097919, 0 ], [ 0.169601, 0.097919, 0 ], [ -0.169601, -0.097919, 0 ], [ 0.169601, -0.097919, 0 ], [ 0, 0.195838, 0 ] ]

1.40771

null

pbe

true

6f725b816fb49e44d73a91dee244286d_194_Ta6Fe2

[ "Be", "Pb", "Tc" ]

4

A2BC

BePbTc2

Be1 Pb1 Tc2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.143908, 3.143908 ], [ 3.143908, 0, 3.143908 ], [ 3.143908, 3.143908, 0 ] ]

oqmd-2322968

[ [ 1.5719600000000005, 1.5719600000000005, 1.5719600000000005 ], [ 3.1439000000000017, 3.1439000000000017, 3.1439000000000017 ], [ 0, 0, 0 ], [ 4.715860000000003, 4.715859999999999, 4.715859999999999 ] ]

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

[ "Be", "Pb", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 10.7444, -0.03382, -0.03382 ], [ -0.03382, 10.7444, -0.03382 ], [ -0.03382, -0.03382, 10.7444 ] ]

-25.5795

[ 0.02, 0.018, 0.339, 0.048 ]

[ [ -0.000135, -0.000135, -0.000135 ], [ 0.000124, 0.000124, 0.000124 ], [ 0.000078, 0.000078, 0.000078 ], [ -0.000067, -0.000067, -0.000067 ] ]

0.487956

null

pbe

true

558ce1485e11f08b0722a379cdb87a57_216_Be1Tc2Pb1

[ "O", "Pt", "Yb" ]

10

A3BC

O3PtYb

O3 Pt1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 1.571135986, -4.843508778, 0 ], [ 1.571135986, 4.843508778, 0 ], [ 0, 0, 7.309490355 ] ]

oqmd-5588654

[ [ 1.5711399999999989, -1.28661, 0.35268999999999967 ], [ 1.5711399999999998, -3.99794, 1.827369999999998 ], [ 1.5711399999999989, -1.28661, 3.302060000000002 ], [ 1.5711399999999989, 1.28661, 4.007439999999999 ], [ 1.5711399999999998, 3.99794, 5.482119999999998 ], [ 1.5711399999999989, 1.28661, 6.9567999999999985 ], [ 0, 0, 0 ], [ 0, 0, 3.65475 ], [ 1.5711400000000004, 2.4480099999999996, 1.827369999999998 ], [ 1.5711400000000004, -2.4480099999999996, 5.482119999999998 ] ]

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

[ "O", "O", "O", "O", "O", "O", "Pt", "Pt", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 45.29315693, 0, 0 ], [ 0, 43.30577803, 0 ], [ 0, 0, 47.58978023 ] ]

-62.5267

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

[ [ 0, 0.0151, -0.009074 ], [ 0, -0.012706, 0 ], [ 0, 0.0151, 0.009074 ], [ 0, -0.0151, -0.009074 ], [ 0, 0.012706, 0 ], [ 0, -0.0151, 0.009074 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.044582, 0 ], [ 0, -0.044582, 0 ] ]

0.005426

null

pbe

false

374c18bd1727aacde8096d62150a0f85_63_Yb2Pt2O6

[ "Ca", "Cd", "Si", "Sm" ]

11

A4B4C2D

Ca2Cd4Si4Sm

Ca2 Cd4 Si4 Sm1

4

[ 1, 1, 1 ]

3

[ [ -2.123522654, 2.172717387, 13.361071909 ], [ 2.123522654, -2.172717387, 13.361071909 ], [ 2.123522654, 2.172717387, -13.361071909 ] ]

oqmd-9986230

[ [ 7.326422085365922e-17, 2.1727199999999995, 3.83459 ], [ 2.12352, 1.4940713300603198e-16, 9.526479999999998 ], [ -3.55148563227187e-17, -1.4200047968273308e-17, 6.697069999999999 ], [ 3.037323631418601e-17, 2.5020931895280914e-18, 20.02507 ], [ 2.9530882577869054e-16, 2.1727199999999995, 10.872899999999998 ], [ 2.12352, 1.4940713300603198e-16, 2.488169999999999 ], [ 2.897951840385293e-17, -1.7156620018391684e-18, 12.211469999999998 ], [ 7.690116405013002e-17, -9.982292776906053e-18, 14.510669999999998 ], [ 7.326422085365922e-17, 2.17272, 8.347099999999998 ], [ 2.12352, 1.4940713300603198e-16, 5.013969999999998 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Ca", "Cd", "Cd", "Cd", "Cd", "Si", "Si", "Si", "Si", "Sm" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.3636363636363637, 0.3636363636363637, 0.09090909090909093 ]

[ [ 13.10128242, 0, 0 ], [ 0, 12.5538997, 0 ], [ 0, 0, 15.84634039 ] ]

-37.1654

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

[ [ 0, 0, 0.008159 ], [ 0, 0, -0.008159 ], [ 0, 0, 0.008422 ], [ 0, 0, -0.008422 ], [ 0, 0, 0.010704 ], [ 0, 0, -0.010704 ], [ 0, 0, -0.012911 ], [ 0, 0, 0.012911 ], [ 0, 0, 0.018856 ], [ 0, 0, -0.018856 ], [ 0, 0, 0 ] ]

0.037009

null

pbe

false

6a35fc1bf7b91ea5828e5149dfbbdce4_71_Ca2Sm1Cd4Si4

[ "Cr", "Cu", "Y", "Zn" ]

4

ABCD

CrCuYZn

Cr1 Cu1 Y1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.276609, 3.276609 ], [ 3.276609, 0, 3.276609 ], [ 3.276609, 3.276609, 0 ] ]

oqmd-2583277

[ [ 4.914919999999998, 4.914919999999998, 4.914919999999998 ], [ 1.63831, 1.63831, 1.63831 ], [ 3.276609999999998, 3.276609999999998, 3.276609999999998 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Cu", "Y", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.87015, 0, 0 ], [ 0, 9.87015, 0 ], [ 0, 0, 9.87015 ] ]

-20.5212

[ 0, 0, 0, 0 ]

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

3.98985

null

pbe

false

bbdd6cbfbd533adcfd3f453a5a0e018d_216_Y1Zn1Cr1Cu1

[ "Cu", "Gd", "Hg", "Mg" ]

9

A3B3C2D

Cu2Gd3HgMg3

Cu2 Gd3 Hg1 Mg3

4

[ 1, 1, 1 ]

3

[ [ 7.519440895, 0, 0 ], [ -3.759720447, 6.512026837, 0 ], [ 0, 0, 4.194648209 ] ]

oqmd-6090920

[ [ 3.75972, 2.17068, 0 ], [ -4.500139939915247e-16, 4.34135, 0 ], [ 4.35687, 0, 2.09732 ], [ 1.5812899999999994, 2.73887, 2.09732 ], [ -2.178434941514741, 3.77316, 2.09732 ], [ 0, 0, 2.09732 ], [ 1.90995, 0, 0 ], [ -0.9549777596792312, 1.65407, 0 ], [ 2.80475, 4.85796, 0 ] ]

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

[ "Cu", "Cu", "Gd", "Gd", "Gd", "Hg", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.3333333333333333 ]

[ [ 7.63447122, 0, 0 ], [ 0, 7.63447122, 0 ], [ 0, 0, 6.04320016 ] ]

-28.5674

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.011052, 0, 0 ], [ -0.005526, -0.009572, 0 ], [ -0.005526, 0.009572, 0 ], [ 0, 0, 0 ], [ 0.007346, 0, 0 ], [ -0.003673, 0.006362, 0 ], [ -0.003673, -0.006362, 0 ] ]

-0.021169

null

pbe

true

13f38d9c7c85846802e1bea815cd1050_189_Gd3Mg3Cu2Hg1

[ "Au", "Ce", "Ga" ]

3

ABC

AuCeGa

Au1 Ce1 Ga1

3

[ 1, 1, 1 ]

3

[ [ 4.596322766, 0, 0 ], [ -2.298161383, 3.98053228, 0 ], [ 0, 0, 3.902995281 ] ]

oqmd-6408217

[ [ 0, 0, 1.9515 ], [ -1.0584635984698523e-16, 2.65369, 0 ], [ 2.2981600000000006, 1.3268400000000002, 1.9515 ] ]

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

[ "Au", "Ce", "Ga" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 16.07967858, 0, 0 ], [ 0, 16.07967858, 0 ], [ 0, 0, 1.4285942 ] ]

-13.33

[ 0, 0, 0 ]

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

-0.003133

null

pbe

false

e9c04dc2d47cd727e2229025fc8df8ab_187_Ce1Ga1Au1

[ "Bi", "O", "Ti" ]

9

A5B2C2

Bi2O5Ti2

Bi2 O5 Ti2

3

[ 1, 1, 1 ]

3

[ [ 8.102429, 0, 0 ], [ 0, 3.912671, 0 ], [ 0, 0, 3.912671 ] ]

oqmd-2053147

[ [ 0, 0, 0 ], [ 4.051220000000002, 0, 0 ], [ 2.227250000000002, 1.9563400000000013, 0 ], [ 5.875180000000004, 1.9563400000000013, 0 ], [ 2.227250000000002, 0, 1.9563400000000013 ], [ 5.875180000000004, 0, 1.9563400000000013 ], [ 4.051220000000002, 1.9563400000000013, 1.9563400000000013 ], [ 2.096690000000001, 1.9563400000000013, 1.9563400000000013 ], [ 6.005729999999999, 1.9563400000000013, 1.9563400000000013 ] ]

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

[ "Bi", "Bi", "O", "O", "O", "O", "O", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 28.27318, 0, 0 ], [ 0, 25.73067, 0 ], [ 0, 0, 25.73067 ] ]

-63.9119

[ -0.003, 0.004, -0.003, -0.003, -0.006, -0.006, -0.006, 0.107, 0.107 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.021935, 0, 0 ], [ -0.021935, 0, 0 ], [ 0.021935, 0, 0 ], [ -0.021935, 0, 0 ], [ 0, 0, 0 ], [ -0.046103, 0, 0 ], [ 0.046103, 0, 0 ] ]

0.224339

null

pbe

false

b1ed3c0df8227023ea97fb77dd986427_123_Ti2Bi2O5

[ "Co", "Zn", "Zr" ]

10

A2B2C

Co2ZnZr2

Co2 Zn1 Zr2

3

[ 1, 1, 1 ]

3

[ [ 6.8894362, 0, 0 ], [ 0, 6.8894362, 0 ], [ 0, 0, 3.372491138 ] ]

oqmd-5994694

[ [ 4.32133, 0.8766099999999999, 0 ], [ 0.8766099999999999, 2.56811, 0 ], [ 6.01283, 4.32133, 0 ], [ 2.56811, 6.01283, 0 ], [ 0, 0, 0 ], [ 3.44472, 3.44472, 0 ], [ 2.245, 1.19972, 1.68625 ], [ 5.68972, 2.245, 1.68625 ], [ 1.19972, 4.64444, 1.68625 ], [ 4.64444, 5.68972, 1.68625 ] ]

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

[ "Co", "Co", "Co", "Co", "Zn", "Zn", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 13.68131381, 0, 0 ], [ 0, 13.68131381, 0 ], [ 0, 0, 13.64342807 ] ]

-68.1361

[ 0.009, 0.009, 0.009, 0.009, 0, 0, -0.002, -0.002, -0.002, -0.002 ]

[ [ -0.019791, -0.019791, 0 ], [ -0.019791, 0.019791, 0 ], [ 0.019791, -0.019791, 0 ], [ 0.019791, 0.019791, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.024993, 0.024993, 0 ], [ -0.024993, -0.024993, 0 ], [ 0.024993, 0.024993, 0 ], [ 0.024993, -0.024993, 0 ] ]

0.033299

null

pbe

true

3eaabf1b20a22c07c6e9c40c9daf58c8_127_Zr4Zn2Co4

[ "Cu", "Fe", "Pd" ]

4

A2BC

CuFePd2

Cu1 Fe1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.042837, 3.042837 ], [ 3.042837, 0, 3.042837 ], [ 3.042837, 3.042837, 0 ] ]

oqmd-3896966

[ [ 3.0428400000000018, 3.0428400000000018, 3.0428400000000018 ], [ 1.5214099999999997, 1.5214099999999997, 1.5214099999999997 ], [ 0, 0, 0 ], [ 4.564250000000001, 4.564250000000001, 4.564250000000001 ] ]

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

[ "Cu", "Fe", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 13.3596, 0.05574, 0.05574 ], [ 0.05574, 13.3596, 0.05574 ], [ 0.05574, 0.05574, 13.3596 ] ]

-22.1891

[ 0, 0, 0, 0 ]

[ [ -0.000079, -0.000079, -0.000079 ], [ -0.000049, -0.000049, -0.000049 ], [ -0.000041, -0.000041, -0.000041 ], [ 0.000169, 0.000169, 0.000169 ] ]

3.51583

null

pbe

true

206e417c001c5b9206ed0d99e37b0f4a_216_Fe1Cu1Pd2

[ "Ga", "Hg", "Tc" ]

4

A2BC

Ga2HgTc

Ga2 Hg1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 2.309742, 1.33353, 3.771792 ], [ -2.309742, 1.33353, 3.771792 ], [ 0, -2.66706, 3.771792 ] ]

oqmd-4684810

[ [ 8.958131533741308e-17, -9.435659734922136e-17, 5.657679999999997 ], [ 4.246852120430301e-18, 1.6834963127141415e-16, 8.486540000000003 ], [ 8.593035443271842e-18, -3.045452224531252e-18, 2.828849999999996 ], [ 0, 0, 0 ] ]

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

[ "Ga", "Ga", "Hg", "Tc" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 8.62117, 0, 0 ], [ 0, 8.62116, 0 ], [ 0, 0, 8.62116 ] ]

-14.5909

[ 0.004, -0.001, 0.004, 0.136 ]

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

0.174634

null

pbe

true

12c8e79a154f00257824f15f66e37ba1_216_Ga2Tc1Hg1

[ "Pu", "Tb", "U" ]

3

ABC

PuTbU

Pu1 Tb1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.472919314, 3.472919314 ], [ 3.472919314, 0, 3.472919314 ], [ 3.472919314, 3.472919314, 0 ] ]

oqmd-6958585

[ [ 0, 0, 0 ], [ 5.20938, 5.20938, 5.20938 ], [ 1.73646, 1.73646, 1.73646 ] ]

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

[ "Pu", "Tb", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.13356583, 0, 0 ], [ 0, 1.13356583, 0 ], [ 0, 0, 1.13356583 ] ]

-27.4918

[ 5.63, 0.414, 2.449 ]

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

8.85687

null

pbe

true

613a2d83a0145f017e01f2650e8c053a_216_Tb1Pu1U1

[ "As", "Ge", "La", "O" ]

8

ABCD

AsGeLaO

As1 Ge1 La1 O1

4

[ 1, 1, 1 ]

3

[ [ 6.211065084, 0, 0 ], [ 0, 6.211065084, 0 ], [ 0, 0, 4.788117127 ] ]

oqmd-7083218

[ [ 0, 3.1055300000000003, 2.38291 ], [ 3.1055300000000003, 0, 2.40521 ], [ 3.1055300000000003, 0, 0.01119 ], [ 0, 3.1055300000000003, 4.776930000000001 ], [ 0, 0, 2.39406 ], [ 3.1055300000000003, 3.1055300000000003, 2.39406 ], [ 0, 0, 0 ], [ 3.1055300000000003, 3.1055300000000003, 0 ] ]

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

[ "As", "As", "Ge", "Ge", "La", "La", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.24053725, 0, 0 ], [ 0, 10.24053725, 0 ], [ 0, 0, 34.54179057 ] ]

-46.8451

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

[ [ 0, 0, 0.010096 ], [ 0, 0, -0.010096 ], [ 0, 0, -0.021278 ], [ 0, 0, 0.021278 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002513

null

pbe

false

28db8f687a4a47d8cdf9c0b44c67b248_129_La2Ge2As2O2

[ "Mn", "Rb", "Sm", "Te" ]

24

A3BCD

MnRbSmTe3

Mn1 Rb1 Sm1 Te3

4

[ 1, 1, 1 ]

3

[ [ 4.714193, 0, 0 ], [ 0, 12.532287, 0 ], [ 0, 0, 13.807126 ] ]

oqmd-4728487

[ [ 3.535639999999998, 9.346909999999998, 2.8770899999999973 ], [ 3.535639999999998, 3.08076, 4.026479999999993 ], [ 1.1785500000000004, 9.451530000000004, 9.780650000000003 ], [ 1.1785500000000004, 3.1853800000000057, 10.930049999999996 ], [ 1.1785500000000004, 10.32286, 0.06039000000000001 ], [ 1.1785500000000004, 4.056720000000006, 6.843179999999996 ], [ 3.535639999999998, 8.47557, 6.9639599999999975 ], [ 3.535639999999998, 2.209430000000005, 13.74674 ], [ 1.1785500000000004, 5.981329999999999, 2.4228999999999963 ], [ 1.1785500000000004, 12.247470000000003, 4.480669999999995 ], [ 3.535639999999998, 0.28482000000000035, 9.32647 ], [ 3.535639999999998, 6.550960000000005, 11.38423 ], [ 3.535639999999998, 7.525520000000001, 0.8536899999999995 ], [ 3.535639999999998, 11.976269999999998, 2.3544399999999963 ], [ 1.1785500000000004, 2.7448899999999985, 2.6828199999999973 ], [ 1.1785500000000004, 9.011030000000003, 4.220739999999996 ], [ 3.535639999999998, 5.710119999999999, 4.549140000000005 ], [ 3.535639999999998, 1.2593799999999962, 6.049880000000005 ], [ 1.1785500000000004, 11.27292, 7.757260000000001 ], [ 1.1785500000000004, 6.822170000000006, 9.258000000000004 ], [ 3.535639999999998, 3.52126, 9.586380000000004 ], [ 3.535639999999998, 9.787400000000003, 11.12431 ], [ 1.1785500000000004, 0.55603, 11.452699999999997 ], [ 1.1785500000000004, 5.006770000000002, 12.953439999999995 ] ]

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

[ "Mn", "Mn", "Mn", "Mn", "Rb", "Rb", "Rb", "Rb", "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 ]

[ [ 2.21723, 0, 0 ], [ 0, 2.09222, 0 ], [ 0, 0, 2.9067 ] ]

-119.075

[ 4.124, 4.125, 4.125, 4.124, 0.007, 0.007, 0.007, 0.007, 0.059, 0.059, 0.059, 0.059, 0.035, 0.051, 0.056, 0.056, 0.052, 0.035, 0.035, 0.052, 0.056, 0.056, 0.051, 0.035 ]

[ [ 0, -0.011958, 0.012908 ], [ 0, -0.011958, -0.012908 ], [ 0, 0.011958, 0.012908 ], [ 0, 0.011958, -0.012908 ], [ 0, 0.007521, 0.01015 ], [ 0, 0.007521, -0.01015 ], [ 0, -0.007521, 0.01015 ], [ 0, -0.007521, -0.01015 ], [ 0, -0.007903, -0.010015 ], [ 0, -0.007903, 0.010015 ], [ 0, 0.007903, -0.010015 ], [ 0, 0.007903, 0.010015 ], [ 0, 0.009714, 0.005319 ], [ 0, -0.018581, 0.018051 ], [ 0, -0.00909, -0.004226 ], [ 0, -0.00909, 0.004226 ], [ 0, -0.018581, -0.018051 ], [ 0, 0.009714, -0.005319 ], [ 0, -0.009714, 0.005319 ], [ 0, 0.018581, 0.018051 ], [ 0, 0.00909, -0.004226 ], [ 0, 0.00909, 0.004226 ], [ 0, 0.018581, -0.018051 ], [ 0, -0.009714, -0.005319 ] ]

20.015

null

pbe

false

e39547668c41e3557ffe99ad5a1871b6_62_Rb4Sm4Mn4Te12

[ "Ge", "Ho", "Si" ]

11

A4B4C3

Ge4Ho3Si4

Ge4 Ho3 Si4

3

[ 1, 1, 1 ]

3

[ [ -2.124583224, 3.407186156, 7.511189362 ], [ 2.124583224, -3.407186156, 7.511189362 ], [ 2.124583224, 3.407186156, -7.511189362 ] ]

oqmd-5792220

[ [ -1.6996356462434124e-17, 7.580741901986075e-18, 3.2378699999999996 ], [ -2.5764745077573208e-17, 2.9128941181406706e-17, 11.784509999999996 ], [ -4.716992555591423e-17, 1.26027, 7.51119 ], [ 2.1245799999999995, 2.1469199999999997, 4.1024820094073974e-16 ], [ 0, 0, 0 ], [ -2.0236371315704274e-16, 3.4071899999999995, 1.97285 ], [ 2.12458, -3.1564877506117773e-16, 5.538339999999998 ], [ 1.4597999607191155e-16, 2.1951099999999997, 5.192669999999999 ], [ 2.570022985344272e-16, 2.1951099999999997, 9.82971 ], [ 2.12458, 1.2120799999999998, -2.31852 ], [ 2.12458, 1.2120799999999998, 2.31852 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ho", "Ho", "Ho", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.2727272727272727, 0.3636363636363637 ]

[ [ 5.08163557, 0, 0 ], [ 0, 2.13813943, 0 ], [ 0, 0, 8.91905065 ] ]

-56.8654

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

[ [ 0, 0, -0.014303 ], [ 0, 0, 0.014303 ], [ 0, 0.020583, 0 ], [ 0, -0.020583, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.002644 ], [ 0, 0, 0.002644 ], [ 0, 0.016996, 0.042694 ], [ 0, 0.016996, -0.042694 ], [ 0, -0.016996, 0.042694 ], [ 0, -0.016996, -0.042694 ] ]

-0.036605

null

pbe

true

b5fb9067eb75214876c2bcc21762d209_71_Ho3Si4Ge4

[ "Ge", "Ni", "Pr" ]

20

A5B3C2

Ge5Ni3Pr2

Ge5 Ni3 Pr2

3

[ 1, 1, 1 ]

3

[ [ 5.763191819, -5.939457202, 0 ], [ 5.763191819, 5.939457202, 0 ], [ -3.110076322, 0, 5.131567059 ] ]

oqmd-9040523

[ [ 1.2935900000000002, 1.20549, 0.80622 ], [ 4.985669999999999, -3.14987, 1.28289 ], [ 4.98567, 0.0005400000000003664, 1.28289 ], [ 4.985669999999999, 3.1625099999999993, 1.28289 ], [ 8.67776, 1.2054899999999975, 1.7595599999999998 ], [ -0.26144999999999996, -1.2054899999999995, 3.37201 ], [ 3.4306300000000003, -3.16251, 3.848679999999999 ], [ 3.4306300000000003, -0.0005399999999995764, 3.848679999999999 ], [ 3.4306300000000003, 3.1498699999999995, 3.848679999999999 ], [ 7.12272, -1.2054900000000004, 4.32534 ], [ 6.67537, 1.6029199999999992, 0.55366 ], [ 4.985669999999999, 5.911219999999998, 1.28289 ], [ 3.2959700000000005, 1.6029199999999997, 2.0121299999999995 ], [ 5.12034, -1.6029200000000006, 3.11944 ], [ 3.430630000000001, -5.911219999999999, 3.848679999999999 ], [ 1.74093, -1.6029199999999997, 4.57791 ], [ 7.76322, -1.577830000000001, 1.20967 ], [ 2.20813, -1.57783, 1.35611 ], [ 6.208179999999999, 1.5778299999999992, 3.77546 ], [ 0.6530900000000005, 1.5778300000000005, 3.9219 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Pr", "Pr", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.5, 0.3, 0.2 ]

[ [ 9.53157014, 0, -1.04290511 ], [ 0, 9.63177954, 0 ], [ -1.04290511, 0, 8.96903016 ] ]

-111.965

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

[ [ -0.030013, 0.009789, -0.029163 ], [ 0, 0.030835, 0 ], [ 0, -0.01407, 0 ], [ 0, -0.031411, 0 ], [ 0.030013, 0.009789, 0.029163 ], [ -0.030013, -0.009789, -0.029163 ], [ 0, 0.031411, 0 ], [ 0, 0.01407, 0 ], [ 0, -0.030835, 0 ], [ 0.030013, -0.009789, 0.029163 ], [ -0.001041, -0.012027, 0.017797 ], [ 0, 0.031602, 0 ], [ 0.001041, -0.012027, -0.017797 ], [ -0.001041, 0.012027, 0.017797 ], [ 0, -0.031602, 0 ], [ 0.001041, 0.012027, -0.017797 ], [ 0.004917, -0.011586, 0.022911 ], [ -0.004917, -0.011586, -0.022911 ], [ 0.004917, 0.011586, 0.022911 ], [ -0.004917, 0.011586, -0.022911 ] ]

-0.000247

null

pbe

true

e93ac34d74543d24e77c4134d373ab72_15_Pr4Ni6Ge10

[ "Cr", "Cu", "Mo", "Se" ]

14

A8B4CD

Cr4CuMoSe8

Cr4 Cu1 Mo1 Se8

4

[ 1, 1, 1 ]

3

[ [ 0, 5.289603096, 5.289603096 ], [ 5.289603096, 0, 5.289603096 ], [ 5.289603096, 5.289603096, 0 ] ]

oqmd-8904816

[ [ 3.91975, 3.91975, 3.91975 ], [ 3.91975, 6.659459999999999, 6.659459999999999 ], [ 6.659459999999999, 3.91975, 6.659459999999999 ], [ 6.659459999999999, 6.659459999999999, 3.91975 ], [ 0, 0, 0 ], [ 7.9344, 7.9344, 7.9344 ], [ 1.40592, 1.40592, 1.40592 ], [ 1.4059199999999998, 3.88368, 3.88368 ], [ 3.88368, 1.4059199999999998, 3.88368 ], [ 4.06698, 4.06698, 6.51222 ], [ 3.88368, 3.88368, 1.40592 ], [ 4.06698, 6.51222, 4.06698 ], [ 6.51222, 4.06698, 4.06698 ], [ 6.51222, 6.51222, 6.51222 ] ]

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

[ "Cr", "Cr", "Cr", "Cr", "Cu", "Mo", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.07142857142857142, 0.07142857142857142, 0.5714285714285714 ]

[ [ 3.03464882, 0, 0 ], [ 0, 3.03464882, 0 ], [ 0, 0, 3.03464882 ] ]

-85.765

[ 3.204, 3.285, 3.193, 3.186, -0.089, 2.174, -0.144, -0.128, -0.138, -0.104, -0.145, -0.102, -0.11, -0.107 ]

[ [ -0.015217, -0.015217, -0.015217 ], [ -0.015217, 0.015217, 0.015217 ], [ 0.015217, -0.015217, 0.015217 ], [ 0.015217, 0.015217, -0.015217 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.004097, 0.004097, 0.004097 ], [ 0.004097, -0.004097, -0.004097 ], [ -0.004097, 0.004097, -0.004097 ], [ 0.009364, 0.009364, -0.009364 ], [ -0.004097, -0.004097, 0.004097 ], [ 0.009364, -0.009364, 0.009364 ], [ -0.009364, 0.009364, 0.009364 ], [ -0.009364, -0.009364, -0.009364 ] ]

14.9984

null

pbe

false

2b01711356eb1311dea45f9a12ceff0f_216_Cr4Cu1Mo1Se8

[ "O", "Pb", "Te", "Zn" ]

10

A6B2CD

O6Pb2TeZn

O6 Pb2 Te1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 4.910996, -2.835365, 0 ], [ 4.910996, 2.835365, 0 ], [ -3.273997, 0, 4.630132 ] ]

oqmd-4046524

[ [ 1.6901299999999977, -1.860208573729804e-17, 1.195089999999999 ], [ 4.06594, -1.3716699999999984, 1.195089999999999 ], [ 4.06594, 1.3716699999999982, 1.195089999999999 ], [ 4.857880000000005, 8.59656428322995e-17, 3.4350299999999976 ], [ 2.482070000000001, -1.3716799999999971, 3.4350299999999976 ], [ 2.482070000000001, 1.3716799999999971, 3.4350299999999976 ], [ 6.547990000000003, 1.9234674645436768e-17, 1.1575299999999993 ], [ -3.793872115312468e-15, 4.3213206746573425e-17, 3.4726 ], [ 3.274000000000002, -4.34380155446969e-17, 2.3150599999999986 ], [ 0, 0, 0 ] ]

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

[ "O", "O", "O", "O", "O", "O", "Pb", "Pb", "Te", "Zn" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 44.55692, 0, 0 ], [ 0, 44.55692, 0 ], [ 0, 0, 44.55693 ] ]

-52.7201

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

[ [ 0.037084, 0, 0.026222 ], [ -0.018542, 0.032116, 0.026222 ], [ -0.018542, -0.032116, 0.026222 ], [ -0.037084, 0, -0.026222 ], [ 0.018542, 0.032116, -0.026222 ], [ 0.018542, -0.032116, -0.026222 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

42f70e5a575dc33804674d19849a9666_225_Zn1Te1Pb2O6

[ "La", "Pb", "Pd", "Pr", "Pt" ]

9

A3B2C2DE

La2Pb3PdPrPt2

La2 Pb3 Pd1 Pr1 Pt2

5

[ 1, 1, 1 ]

3

[ [ 4.17809475, 0, 0 ], [ 0, 6.848146682, 3.951771313 ], [ 0, -6.848146682, 3.951771313 ] ]

oqmd-6898860

[ [ 2.0890499999999994, 2.816986590058759, 1.6255619677306286 ], [ 2.0890499999999994, -2.8169865900587587, 1.6255619677306283 ], [ 0, -9.4363402660192e-17, 2.0053499999999995 ], [ 0, 1.7329900000000005, 6.900269999999999 ], [ 0, -1.7329899999999998, 6.90027 ], [ 2.0890499999999994, -3.011777236082725e-16, 7.901239999999999 ], [ 2.0890499999999994, 2.0106175713262038e-17, 4.65693 ], [ 0, 2.2836399999999997, 3.950979999999999 ], [ 0, -2.2836399999999997, 3.950979999999999 ] ]

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

[ "La", "La", "Pb", "Pb", "Pb", "Pd", "Pr", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.1111111111111111, 0.2222222222222222 ]

[ [ 4.0064164, 0, 0 ], [ 0, 4.10141007, 0 ], [ 0, 0, 3.68116954 ] ]

-50.7127

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

[ [ 0, 0.052377, 0.045348 ], [ 0, -0.052377, 0.045348 ], [ 0, 0, 0.039576 ], [ 0, -0.053835, -0.030395 ], [ 0, 0.053835, -0.030395 ], [ 0, 0, -0.037172 ], [ 0, 0, 0.010218 ], [ 0, 0.028987, -0.021264 ], [ 0, -0.028987, -0.021264 ] ]

-0.011776

null

pbe

true

d9d3344e342b9b6ae0a79680c1528dc3_38_La2Pr1Pd1Pt2Pb3

[ "B", "Ce", "La" ]

6

A4BC

B4CeLa

B4 Ce1 La1

3

[ 1, 1, 1 ]

3

[ [ 3.338545757, 0, 0 ], [ -1.669272878, 2.891265437, 0 ], [ 0, 0, 8.541301282 ] ]

oqmd-5888825

[ [ 1.6692699999999996, 0.96376, 2.1319799999999995 ], [ -1.4903778596788915e-16, 1.92751, 2.1319799999999995 ], [ 1.6692699999999996, 0.96376, 6.40932 ], [ -1.4903778596788915e-16, 1.92751, 6.40932 ], [ 0, 0, 0 ], [ 0, 0, 4.27065 ] ]

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

[ "B", "B", "B", "B", "Ce", "La" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 5.14878764, 0, 0 ], [ 0, 5.14878764, 0 ], [ 0, 0, 10.9247896 ] ]

-37.6055

[ 0, 0, 0, 0, -0.001, 0.004 ]

[ [ 0, 0, -0.008754 ], [ 0, 0, -0.008754 ], [ 0, 0, 0.008754 ], [ 0, 0, 0.008754 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.014705

null

pbe

false

a36fa6d4025b05971197aab09cdc6ac2_191_La1Ce1B4

[ "Ca", "Fe", "Ge" ]

11

A6B4C

CaFe4Ge6

Ca1 Fe4 Ge6

3

[ 1, 1, 1 ]

3

[ [ -3.134898295, 3.134898295, 4.390037959 ], [ 3.134898295, -3.134898295, 4.390037959 ], [ 3.134898295, 3.134898295, -4.390037959 ] ]

oqmd-10007650

[ [ 0, 0, 0 ], [ -1.0011899999999998, 1.0011899999999998, 5.12673 ], [ 1.0011899999999998, -1.0011899999999998, 5.12673 ], [ 1.00119, 1.00119, 3.65335 ], [ 2.13371, 2.13371, -0.7366899999999998 ], [ -1.15049, 1.15049, 2.5786799999999994 ], [ 1.15049, -1.15049, 2.5786799999999994 ], [ 1.1504900000000002, 1.1504899999999998, 6.2014 ], [ -3.786600884842232e-18, 3.1349, 4.1493591816267775e-17 ], [ 3.1349, -3.786600884842232e-18, 4.1493591816267775e-17 ], [ 1.98441, 1.98441, 1.8113600000000007 ] ]

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

[ "Ca", "Fe", "Fe", "Fe", "Fe", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.3636363636363637, 0.5454545454545454 ]

[ [ -0.92928407, 0, 0 ], [ 0, -0.92928407, 0 ], [ 0, 0, -0.87523578 ] ]

-65.4415

[ -0.017, 0.584, 0.542, 0.563, 0.564, -0.029, -0.029, -0.029, -0.036, -0.038, -0.029 ]

[ [ 0, 0, 0 ], [ 0.04491, -0.04491, 0.103702 ], [ -0.04491, 0.04491, 0.103702 ], [ -0.04491, -0.04491, -0.103702 ], [ 0.04491, 0.04491, -0.103702 ], [ -0.036023, 0.036023, 0.062881 ], [ 0.036023, -0.036023, 0.062881 ], [ 0.036023, 0.036023, -0.062881 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.036023, -0.036023, -0.062881 ] ]

2.0025

null

pbe

false

140ff71e555466422f45666ea5dcbc64_121_Ca1Fe4Ge6

[ "Cr", "O", "Re" ]

16

A5B2C

CrO5Re2

Cr1 O5 Re2

3

[ 1, 1, 1 ]

3

[ [ 4.628047179, -2.644907384, 0 ], [ 4.628047179, 2.644907384, 0 ], [ -2.224287009, 0, 7.034925105 ] ]

oqmd-8933122

[ [ 0, 0, 0 ], [ -1.112142697456214, 0, 3.51746 ], [ 3.66839, -0.8974100000000002, 0.22494 ], [ 1.45493, 0.91018, 1.06967 ], [ 4.071979999999999, 1.80882, 1.75873 ], [ 6.68902, 0.91018, 2.4477899999999995 ], [ 4.47556, -0.8974100000000007, 3.2925199999999997 ], [ 2.55625, 0.89741, 3.7424 ], [ 0.34279000000000026, -0.91018, 4.587129999999999 ], [ 2.9598299999999993, -1.80882, 5.27619 ], [ 5.57687, -0.9101800000000008, 5.965259999999999 ], [ 3.3634099999999996, 0.8974099999999996, 6.809989999999999 ], [ 5.20277, 0.001210000000000172, 1.5245099999999998 ], [ 2.9411799999999997, 0.001209999999999651, 1.99295 ], [ 4.090629999999999, -0.001209999999999808, 5.04198 ], [ 1.82904, -0.0012100000000001216, 5.51041 ] ]

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

[ "Cr", "Cr", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Re", "Re", "Re", "Re" ]

2024-11-01 00:00:00

[ 0.125, 0.625, 0.25 ]

[ [ 34.9131464, 0, 2.78475085 ], [ 0, 93.18967782, 0 ], [ 2.78475085, 0, 117.45307798 ] ]

-134.359

[ 3.144, 3.158, -0.014, -0.023, -0.042, -0.023, -0.015, -0.015, -0.023, -0.042, -0.023, -0.014, 0.126, 0.116, 0.116, 0.126 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.009786, -0.026805, 0.019677 ], [ 0.022435, 0.013495, -0.003518 ], [ 0, 0.038581, 0 ], [ -0.022435, 0.013495, 0.003518 ], [ -0.009786, -0.026805, -0.019677 ], [ 0.009786, 0.026805, 0.019677 ], [ 0.022435, -0.013495, -0.003518 ], [ 0, -0.038581, 0 ], [ -0.022435, -0.013495, 0.003518 ], [ -0.009786, 0.026805, -0.019677 ], [ 0.021121, 0.012417, 0.048888 ], [ -0.021121, 0.012417, -0.048888 ], [ 0.021121, -0.012417, 0.048888 ], [ -0.021121, -0.012417, -0.048888 ] ]

6.6602

null

pbe

false

4fa25ce267bed5f6c929285a2a0b4f1e_15_Cr2Re4O10

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

3

ABC

NpRhSi

Np1 Rh1 Si1

3

[ 1, 1, 1 ]

3

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

oqmd-5648306

[ [ 0, 0, 0 ], [ 1.5812299999999972, 1.5812299999999972, 1.5812299999999972 ], [ 4.743689999999997, 4.743689999999997, 4.743689999999997 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

-24.2512

[ 3.326, -0.206, 0.009 ]

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

3.28056

null

pbe

false

7b6d43d961dda5fbd2129441b3562a32_216_Np1Si1Rh1

[ "Mo", "O", "Zn" ]

12

A4BC

MoO4Zn

Mo1 O4 Zn1

3

[ 1, 1, 1 ]

3

[ [ 4.683089715, 0, 0 ], [ 0, 5.730082957, 0 ], [ -0.011542585, 0, 4.896532356 ] ]

oqmd-9667900

[ [ -0.002885638968307065, 4.63983, 1.22413 ], [ -0.008656940477899295, 1.09025, 3.6724 ], [ 3.65874, 0.59554, 0.30055 ], [ 3.4742, 3.5474, 0.46348 ], [ 1.2031200000000002, 3.5474, 1.98478 ], [ 1.01858, 0.59554, 2.14771 ], [ 3.65297, 5.13454, 2.74882 ], [ 3.46843, 2.18268, 2.9117500000000005 ], [ 1.19735, 2.18268, 4.43305 ], [ 1.0128, 5.13454, 4.59598 ], [ 2.33866, 1.79929, 1.22413 ], [ 2.3328900000000004, 3.93079, 3.6724 ] ]

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

[ "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 58.20231249, 0, 0.98318288 ], [ 0, 58.5406612, 0 ], [ 0.98318288, 0, 58.32323111 ] ]

-84.5864

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

[ [ 0, -0.004354, 0 ], [ 0, 0.004354, 0 ], [ -0.03937, 0.018617, 0.01022 ], [ 0.052813, 0.01261, 0.014291 ], [ -0.052813, 0.01261, -0.014291 ], [ 0.03937, 0.018617, -0.01022 ], [ -0.03937, -0.018617, 0.01022 ], [ 0.052813, -0.01261, 0.014291 ], [ -0.052813, -0.01261, -0.014291 ], [ 0.03937, -0.018617, -0.01022 ], [ 0, -0.000478, 0 ], [ 0, 0.000478, 0 ] ]

0.001871

null

pbe

false

5b0b8c60c6b4ff9652ce9d5d837f0954_13_Zn2Mo2O8

[ "Pt", "Sb" ]

22

A10B

Pt10Sb

Pt10 Sb1

2

[ 1, 1, 1 ]

3

[ [ 4.357108373, -1.958806925, 0 ], [ 4.357108373, 1.958806925, 0 ], [ -0.160507648, 0, 29.986240941 ] ]

oqmd-9097685

[ [ 1.30705, -5.27187892610779e-19, 0.4593899999999999 ], [ 3.92441, -9.156108789467854e-17, 1.35544 ], [ 6.53689, -1.0873429465166136e-16, 2.25863 ], [ 0.42671, -1.9549299443655346e-17, 3.17571 ], [ 3.027, -5.902182387919313e-17, 4.0668999999999995 ], [ 5.632399999999999, -1.181230450280351e-16, 4.9939 ], [ 8.24847, -9.437993355407782e-17, 5.909769999999999 ], [ 2.15613, -1.20966922330946e-16, 6.80547 ], [ 4.74013, -2.245516156171382e-16, 7.79806 ], [ 7.364380000000001, -1.1929222748087062e-16, 8.743579999999998 ], [ 1.18933, -1.175873755868942e-16, 21.24266 ], [ 3.81358, -3.4310821982216807e-16, 22.18818 ], [ 6.39758, -2.8473280944659784e-16, 23.18077 ], [ 0.30523, -2.188110525506613e-17, 24.07647 ], [ 2.9213099999999996, -1.164698830237241e-16, 24.992339999999995 ], [ 5.5267, -1.6368816736045538e-16, 25.91934 ], [ 8.127000000000002, -4.997452441894105e-16, 26.810529999999996 ], [ 2.01682, -7.263415718484562e-17, 27.727609999999995 ], [ 4.6293, -1.4531851517308627e-16, 28.630799999999997 ], [ 7.246660000000001, -1.2990346274464948e-16, 29.526849999999996 ], [ 1.29387, -6.420361591019791e-17, 9.5446 ], [ 7.25984, -2.2818713838882476e-16, 20.44164 ] ]

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

[ "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.9090909090909092, 0.09090909090909093 ]

[ [ 16.09238, 0, 0.04042 ], [ 0, 17.52591, 0 ], [ 0.04042, 0, 9.63433 ] ]

-130.271

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

[ [ 0.00208, 0, 0.008993 ], [ -0.026677, 0, 0.008715 ], [ -0.02846, 0, 0.00327 ], [ -0.014849, 0, 0.028336 ], [ -0.017551, 0, 0.032325 ], [ -0.02318, 0, 0.022421 ], [ -0.004899, 0, 0.045117 ], [ 0.001046, 0, 0.049692 ], [ 0.01876, 0, 0.044655 ], [ 0.01742, 0, 0.046953 ], [ -0.01742, 0, -0.046953 ], [ -0.01876, 0, -0.044655 ], [ -0.001046, 0, -0.049692 ], [ 0.004899, 0, -0.045117 ], [ 0.02318, 0, -0.022421 ], [ 0.017551, 0, -0.032325 ], [ 0.014849, 0, -0.028336 ], [ 0.02846, 0, -0.00327 ], [ 0.026677, 0, -0.008715 ], [ -0.00208, 0, -0.008993 ], [ 0.005929, 0, -0.001611 ], [ -0.005929, 0, 0.001611 ] ]

0.014521

null

pbe

true

3f1565af7365dfa9830c241f7c14d3bb_12_Sb2Pt20

[ "Ac", "O", "Pt" ]

9

A5B2C2

Ac2O5Pt2

Ac2 O5 Pt2

3

[ 1, 1, 1 ]

3

[ [ 7.341619, 0, 0 ], [ 0, 4.160067, 0 ], [ 0, 0, 4.160067 ] ]

oqmd-2051420

[ [ 0, 0, 0 ], [ 3.67081, 0, 0 ], [ 1.730800000000003, 2.080029999999998, 0 ], [ 5.61081, 2.080029999999998, 0 ], [ 1.730800000000003, 0, 2.080029999999998 ], [ 5.61081, 0, 2.080029999999998 ], [ 3.67081, 2.080029999999998, 2.080029999999998 ], [ 1.4330599999999991, 2.080029999999998, 2.080029999999998 ], [ 5.908549999999996, 2.080029999999998, 2.080029999999998 ] ]

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

[ "Ac", "Ac", "O", "O", "O", "O", "O", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ [ 34.86463, 0, 0 ], [ 0, 37.04054, 0 ], [ 0, 0, 37.04054 ] ]

-61.2318

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.015624, 0, 0 ], [ -0.015624, 0, 0 ], [ 0.015624, 0, 0 ], [ -0.015624, 0, 0 ], [ 0, 0, 0 ], [ -0.028437, 0, 0 ], [ 0.028437, 0, 0 ] ]

0.001726

null

pbe

true

0eca9ab33060c13347a98fa187dd0983_123_Ac2Pt2O5

[ "Ba", "Bi", "Cs" ]

12

ABC

BaBiCs

Ba1 Bi1 Cs1

3

[ 1, 1, 1 ]

3

[ [ 10.041178064, 0, 0 ], [ 0, 5.94349655, 0 ], [ 0, 0, 10.320372959 ] ]

oqmd-5969465

[ [ 1.50769, 4.45762, 0.8532799999999999 ], [ 6.52828, 4.45762, 4.30691 ], [ 3.512900000000001, 1.4858699999999998, 6.01346 ], [ 8.53349, 1.4858699999999998, 9.467090000000002 ], [ 7.986610000000001, 4.45762, 1.0575199999999998 ], [ 2.96602, 4.45762, 4.10267 ], [ 7.075160000000001, 1.4858699999999998, 6.2177 ], [ 2.05457, 1.4858699999999998, 9.26285 ], [ 4.88977, 1.4858699999999998, 1.77289 ], [ 9.910360000000004, 1.4858699999999998, 3.3873 ], [ 0.13082, 4.45762, 6.93307 ], [ 5.15141, 4.45762, 8.54748 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Bi", "Bi", "Bi", "Bi", "Cs", "Cs", "Cs", "Cs" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.92014421, 0, 0 ], [ 0, 3.47637007, 0 ], [ 0, 0, 3.3713367 ] ]

-35.8543

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

[ [ 0.012778, 0, 0.00532 ], [ 0.012778, 0, -0.00532 ], [ -0.012778, 0, 0.00532 ], [ -0.012778, 0, -0.00532 ], [ -0.003815, 0, -0.01943 ], [ -0.003815, 0, 0.01943 ], [ 0.003815, 0, -0.01943 ], [ 0.003815, 0, 0.01943 ], [ -0.010996, 0, -0.00827 ], [ -0.010996, 0, 0.00827 ], [ 0.010996, 0, -0.00827 ], [ 0.010996, 0, 0.00827 ] ]

null

pbe

false

69a3c91310a9f56f8a9464b80f0e3962_62_Cs4Ba4Bi4

[ "Co", "Zn", "Zr" ]

10

A2B2C

Co2ZnZr2

Co2 Zn1 Zr2

3

[ 1, 1, 1 ]

3

[ [ 6.8894362, 0, 0 ], [ 0, 6.8894362, 0 ], [ 0, 0, 3.372491138 ] ]

oqmd-8174670

[ [ 4.32133, 0.8766099999999999, 0 ], [ 0.8766099999999999, 2.56811, 0 ], [ 6.01283, 4.32133, 0 ], [ 2.56811, 6.01283, 0 ], [ 0, 0, 0 ], [ 3.44472, 3.44472, 0 ], [ 2.245, 1.19972, 1.68625 ], [ 5.68972, 2.245, 1.68625 ], [ 1.19972, 4.64444, 1.68625 ], [ 4.64444, 5.68972, 1.68625 ] ]

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

[ "Co", "Co", "Co", "Co", "Zn", "Zn", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 13.68131381, 0, 0 ], [ 0, 13.68131381, 0 ], [ 0, 0, 13.64342807 ] ]

-68.1361

[ 0.009, 0.009, 0.009, 0.009, 0, 0, -0.002, -0.002, -0.002, -0.002 ]

[ [ -0.019791, -0.019791, 0 ], [ -0.019791, 0.019791, 0 ], [ 0.019791, -0.019791, 0 ], [ 0.019791, 0.019791, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.024993, 0.024993, 0 ], [ -0.024993, -0.024993, 0 ], [ 0.024993, 0.024993, 0 ], [ 0.024993, -0.024993, 0 ] ]

0.033299

null

pbe

true

3eaabf1b20a22c07c6e9c40c9daf58c8_127_Zr4Zn2Co4

[ "Al", "Na", "S", "Se" ]

8

ABCD

AlNaSSe

Al1 Na1 S1 Se1

4

[ 1, 1, 1 ]

3

[ [ -3.184169813, 3.254197841, 4.78519926 ], [ 3.184169813, -3.254197841, 4.78519926 ], [ 3.184169813, 3.254197841, -4.78519926 ] ]

oqmd-6747005

[ [ -9.680332345893809e-18, 1.6271, 1.12607 ], [ 3.18417, 1.6271000000000002, -1.12607 ], [ 1.0134197011662183e-16, 1.6270999999999998, 5.82316 ], [ 3.1841700000000004, 1.6271, 3.74723 ], [ 1.5920800000000002, -0.46324, 4.7852 ], [ 1.59208, 0.46324, -3.076392881375373e-17 ], [ 1.2336999999999996, 3.2542000000000004, 2.3926 ], [ 1.9504700000000004, 3.2542, -2.3926000000000003 ] ]

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

[ "Al", "Al", "Na", "Na", "S", "S", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.42507133, 0, 0 ], [ 0, 4.22830293, 0 ], [ 0, 0, 3.09031645 ] ]

-34.3787

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

[ [ 0, 0, 0.02262 ], [ 0, 0, -0.02262 ], [ 0, 0, -0.041659 ], [ 0, 0, 0.041659 ], [ 0, -0.003634, 0 ], [ 0, 0.003634, 0 ], [ 0.023609, 0, 0 ], [ -0.023609, 0, 0 ] ]

null

pbe

false

5d3213de3432a09ddf8aebded74f4f8f_24_Na2Al2Se2S2

[ "Bi", "Co", "Os", "Pd" ]

4

ABCD

BiCoOsPd

Bi1 Co1 Os1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.195424, 3.195424 ], [ 3.195424, 0, 3.195424 ], [ 3.195424, 3.195424, 0 ] ]

oqmd-2534751

[ [ 0, 0, 0 ], [ 4.793140000000001, 4.793140000000001, 4.793140000000001 ], [ 1.5977099999999995, 1.5977099999999995, 1.5977099999999995 ], [ 3.195419999999999, 3.195419999999999, 3.195419999999999 ] ]

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

[ "Bi", "Co", "Os", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 18.98128, 0, 0 ], [ 0, 18.98128, 0 ], [ 0, 0, 18.98128 ] ]

-25.2167

[ 0, 0, 0, 0 ]

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

1.69384

null

pbe

true

84a27bdee02612d624ccceba4278705c_216_Co1Bi1Os1Pd1

[ "Cr", "Ru", "U" ]

3

ABC

CrRuU

Cr1 Ru1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.035947788, 3.035947788 ], [ 3.035947788, 0, 3.035947788 ], [ 3.035947788, 3.035947788, 0 ] ]

oqmd-6989619

[ [ 3.03595, 3.03595, 3.0359500000000006 ], [ 0, 0, 0 ], [ 4.553919999999999, 4.553919999999999, 4.55392 ] ]

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

[ "Cr", "Ru", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.36238188, 0, 0 ], [ 0, -0.36238188, 0 ], [ 0, 0, -0.36238188 ] ]

-28.0599

[ 1.543, 0.165, -0.233 ]

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

1.5115

null

pbe

false

ccf24528eaa300a21880986d9e5a17a4_216_U1Cr1Ru1

[ "Hg", "In", "Sc" ]

8

A3B3C2

Hg3In3Sc2

Hg3 In3 Sc2

3

[ 1, 1, 1 ]

3

[ [ 6.37974056, 0, 0 ], [ 0, 5.091276868, 0 ], [ -3.171597842, 0, 5.562001283 ] ]

oqmd-6798373

[ [ 4.695309999999999, 0, 0.96088 ], [ 3.16208, 0, 3.662710000000001 ], [ -1.47652, 2.54564, 4.60721 ], [ 1.54632, 0, 0.8895 ], [ 0.018509999999999905, 2.54564, 1.8524000000000005 ], [ 1.6789600000000002, 2.54564, 4.67006 ], [ 3.2165699999999995, 2.54564, 1.88728 ], [ -0.008649999999999566, 0, 3.71797 ] ]

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

[ "Hg", "Hg", "Hg", "In", "In", "In", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.375, 0.375, 0.25 ]

[ [ 7.04144355, 0, 0.33113977 ], [ 0, 5.49164695, 0 ], [ 0.33113977, 0, 7.0262929 ] ]

-23.7019

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

[ [ -0.020307, 0, 0.015808 ], [ -0.002241, 0, 0.003762 ], [ 0.008953, 0, 0.002667 ], [ 0.005106, 0, -0.015128 ], [ -0.012303, 0, 0.020341 ], [ 0.010085, 0, 0.005161 ], [ -0.008643, 0, -0.012863 ], [ 0.019351, 0, -0.019749 ] ]

-0.004701

null

pbe

true

67f80d647340388c7ba54d267f81c9ea_6_Sc2In3Hg3

[ "Ge", "Ni", "Ru", "Yb" ]

5

A2BCD

Ge2NiRuYb

Ge2 Ni1 Ru1 Yb1

4

[ 1, 1, 1 ]

3

[ [ -2.017268132, 2.017268132, 5.271876959 ], [ 2.017268132, -2.017268132, 5.271876959 ], [ 2.017268132, 2.017268132, -5.271876959 ] ]

oqmd-6465623

[ [ -5.885351562055873e-17, 2.0172700000000003, 1.3263900000000002 ], [ 1.6319108930447258e-16, 2.01727, 3.945489999999999 ], [ 0, 0, 0 ], [ 1.6030578837605844e-17, -1.6030578837605844e-17, 5.27188 ], [ 2.01727, 1.6319108930447258e-16, 2.6359399999999993 ] ]

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

[ "Ge", "Ge", "Ni", "Ru", "Yb" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.69927526, 0, 0 ], [ 0, 1.69927526, 0 ], [ 0, 0, -4.31888842 ] ]

-28.5604

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.042689 ], [ 0, 0, 0.042689 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000386

null

pbe

false

091d99df4580f956695a93bcb48ce007_119_Yb1Ni1Ge2Ru1

[ "La", "Pb", "Sn", "Tb" ]

10

A4B3C2D

LaPb3Sn4Tb2

La1 Pb3 Sn4 Tb2

4

[ 1, 1, 1 ]

3

[ [ 2.332961579, -12.808133197, 0 ], [ 2.332961579, 12.808133197, 0 ], [ 0, 0, 4.692975792 ] ]

oqmd-6234787

[ [ 0, 0, 0 ], [ 2.33296, -5.271919999999999, 2.3464899999999997 ], [ 2.33296, 3.883545136148273e-16, 2.3464899999999997 ], [ 2.33296, 5.27192, 2.3464899999999997 ], [ 2.33296, -2.51176, 0 ], [ 2.33296, 2.51176, 0 ], [ 2.33296, -10.284250000000002, 2.3464899999999997 ], [ 2.33296, 10.284250000000002, 2.3464899999999997 ], [ 2.33296, -8.05654, 0 ], [ 2.33296, 8.05654, 0 ] ]

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

[ "La", "Pb", "Pb", "Pb", "Sn", "Sn", "Sn", "Sn", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.1, 0.3, 0.4, 0.2 ]

[ [ 5.15482853, 0, 0 ], [ 0, 4.1545952, 0 ], [ 0, 0, 1.12089268 ] ]

-46.338

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

[ [ 0, 0, 0 ], [ 0, -0.064564, 0 ], [ 0, 0, 0 ], [ 0, 0.064564, 0 ], [ 0, 0.005939, 0 ], [ 0, -0.005939, 0 ], [ 0, 0.019461, 0 ], [ 0, -0.019461, 0 ], [ 0, 0.052678, 0 ], [ 0, -0.052678, 0 ] ]

-0.011413

null

pbe

true

c48436a37c7e50a1aafa1e2f32abd890_65_La1Tb2Sn4Pb3

[ "Bi", "Fe", "V" ]

6

ABC

BiFeV

Bi1 Fe1 V1

3

[ 1, 1, 1 ]

3

[ [ 4.51474108, 0, 0 ], [ -2.25737054, 3.909880466, 0 ], [ 0, 0, 5.459220471 ] ]

oqmd-7883224

[ [ 1.0338039898660367e-16, 2.60659, 1.3648100000000003 ], [ 2.257369999999999, 1.3032899999999998, 4.09442 ], [ 2.257369999999999, 1.3032899999999998, 1.3648100000000003 ], [ 1.0338039898660367e-16, 2.60659, 4.09442 ], [ 0, 0, 0 ], [ 0, 0, 2.72961 ] ]

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

[ "Bi", "Bi", "Fe", "Fe", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.49882281, 0, 0 ], [ 0, 9.49882281, 0 ], [ 0, 0, 3.21440523 ] ]

-39.6203

[ -0.045, -0.045, 1.415, 1.415, 0.528, 0.435 ]

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

3.72266

null

pbe

false

4a930afca36c6241a20c7ee1516c42fc_194_V2Fe2Bi2

[ "Ge", "Pa", "Tc" ]

5

A2B2C

Ge2PaTc2

Ge2 Pa1 Tc2

3

[ 1, 1, 1 ]

3

[ [ -2.218886, 2.218886, 4.69498 ], [ 2.218886, -2.218886, 4.69498 ], [ 2.218886, 2.218886, -4.69498 ] ]

oqmd-4048308

[ [ -4.9776482765541406e-17, 2.218890000000002, 2.3474900000000005 ], [ 2.218890000000002, -4.9776482765541406e-17, 2.3474900000000005 ], [ 0, 0, 0 ], [ -1.8482195533016088e-17, 1.8482195533016088e-17, 3.563449999999999 ], [ 3.0632809381421184e-17, -3.0632809381421184e-17, 5.826510000000002 ] ]

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

[ "Ge", "Ge", "Pa", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 22.17239, 0, 0 ], [ 0, 22.17239, 0 ], [ 0, 0, 3.95756 ] ]

-40.4009

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.031879 ], [ 0, 0, 0.031879 ] ]

0.003388

null

pbe

true

89d1f021363205cbe7fca01d4691f17a_139_Pa1Tc2Ge2

[ "Hf", "P", "Tb" ]

8

A2BC

HfP2Tb

Hf1 P2 Tb1

3

[ 1, 1, 1 ]

3

[ [ 3.813080842, 0, 0 ], [ -1.906540421, 3.302224876, 0 ], [ 0, 0, 13.047933934 ] ]

oqmd-9228603

[ [ 1.9065399999999997, 1.1007400000000005, 5.08902 ], [ -1.764479951220974e-16, 2.2014800000000005, 7.95891 ], [ 0, 0, 0 ], [ -1.764479951220974e-16, 2.2014800000000005, 3.53797 ], [ 0, 0, 6.52397 ], [ 1.9065399999999997, 1.1007400000000005, 9.50997 ], [ 1.9065399999999997, 1.1007400000000005, 1.6619500000000005 ], [ -1.764479951220974e-16, 2.2014800000000005, 11.38598 ] ]

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

[ "Hf", "Hf", "P", "P", "P", "P", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 3.60433226, 0, 0 ], [ 0, 3.60433226, 0 ], [ 0, 0, 2.78051145 ] ]

-61.8209

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

[ [ 0, 0, 0.034765 ], [ 0, 0, -0.034765 ], [ 0, 0, 0 ], [ 0, 0, 0.00016 ], [ 0, 0, 0 ], [ 0, 0, -0.00016 ], [ 0, 0, 0.025335 ], [ 0, 0, -0.025335 ] ]

-0.000492

null

pbe

true

d9b1563bf5728d626309f6591774cfd6_164_Tb2Hf2P4

[ "Pd", "S", "Sc" ]

10

A3BC

PdSSc3

Pd1 S1 Sc3

3

[ 1, 1, 1 ]

3

[ [ 1.771677415, -5.915992245, 0 ], [ 1.771677415, 5.915992245, 0 ], [ 0, 0, 9.547729133 ] ]

oqmd-9959534

[ [ 1.77168, 2.9215299999999997, 2.38693 ], [ 1.7716799999999997, -2.92153, 7.1608 ], [ 0, 0, 0 ], [ 0, 0, 4.77386 ], [ 1.77168, -1.7250900000000002, 0.6982800000000001 ], [ 1.7716799999999997, -5.06995, 2.38693 ], [ 1.77168, -1.7250900000000002, 4.07558 ], [ 1.77168, 1.725089999999999, 5.472150000000001 ], [ 1.7716799999999997, 5.0699499999999995, 7.1608 ], [ 1.77168, 1.725089999999999, 8.84944 ] ]

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

[ "Pd", "Pd", "S", "S", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.6 ]

[ [ 4.86970382, 0, 0 ], [ 0, 4.70575105, 0 ], [ 0, 0, 6.03133318 ] ]

-67.7228

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

[ [ 0, 0.018004, 0 ], [ 0, -0.018004, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.011038, -0.004279 ], [ 0, -0.013632, 0 ], [ 0, -0.011038, 0.004279 ], [ 0, 0.011038, -0.004279 ], [ 0, 0.013632, 0 ], [ 0, 0.011038, 0.004279 ] ]

0.009402

null

pbe

true

43e4220daf980419b4e12692edc15c62_63_Sc6Pd2S2

[ "As", "Hg", "O", "Sn" ]

8

ABCD

AsHgOSn

As1 Hg1 O1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 4.246687618, 0, 0 ], [ 0, 6.57292262, 0 ], [ 0, 0, 6.480671623 ] ]

oqmd-5592828

[ [ 0, 5.460640000000001, 2.3846099999999986 ], [ 0, 1.1122800000000008, 5.624949999999998 ], [ 2.1233400000000016, 2.0980299999999974, 0.1711400000000002 ], [ 2.1233400000000016, 4.474889999999998, 3.41148 ], [ 2.1233400000000016, 2.091060000000001, 2.6085099999999968 ], [ 2.1233400000000016, 4.481860000000001, 5.848849999999997 ], [ 0, 1.5357900000000018, 2.962469999999997 ], [ 0, 5.03713, 6.2028 ] ]

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

[ "As", "As", "Hg", "Hg", "O", "O", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 22.14307952, 0, 0 ], [ 0, 8.58050218, 0 ], [ 0, 0, 13.47790522 ] ]

-29.9815

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

[ [ 0, 0.021944, -0.010598 ], [ 0, -0.021944, -0.010598 ], [ 0, -0.050408, -0.006466 ], [ 0, 0.050408, -0.006466 ], [ 0, 0.007275, 0.025652 ], [ 0, -0.007275, 0.025652 ], [ 0, 0.028504, -0.008589 ], [ 0, -0.028504, -0.008589 ] ]

null

pbe

true

cf766cb1b84d5fcfceb84b33df7cfa0d_26_Sn2Hg2As2O2

[ "B", "Nb", "Ni", "Ti" ]

4

ABCD

BNbNiTi

B1 Nb1 Ni1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.950372, 2.950372 ], [ 2.950372, 0, 2.950372 ], [ 2.950372, 2.950372, 0 ] ]

oqmd-2464788

[ [ 0, 0, 0 ], [ 1.4751799999999984, 1.4751799999999984, 1.4751799999999984 ], [ 2.9503699999999995, 2.9503699999999995, 2.9503699999999995 ], [ 4.425560000000001, 4.425560000000001, 4.425560000000001 ] ]

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

[ "B", "Nb", "Ni", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.24774, 0, 0 ], [ 0, 8.24774, 0 ], [ 0, 0, 8.24774 ] ]

-30.1755

[ 0.003, 0.037, 0.07, 0.045 ]

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

0.150913

null

pbe

false

197d4a95b0f5ae8fa0a536c6e6974f91_216_Ti1Nb1Ni1B1

[ "Co", "Ir", "Lu", "Si" ]

4

ABCD

CoIrLuSi

Co1 Ir1 Lu1 Si1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.169253, 3.169253 ], [ 3.169253, 0, 3.169253 ], [ 3.169253, 3.169253, 0 ] ]

oqmd-2484548

[ [ 4.7538800000000005, 4.7538800000000005, 4.7538800000000005 ], [ 3.169249999999999, 3.169249999999999, 3.169249999999999 ], [ 1.584630000000002, 1.584630000000002, 1.584630000000002 ], [ 0, 0, 0 ] ]

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

[ "Co", "Ir", "Lu", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.0705, 0, 0 ], [ 0, 9.0705, 0 ], [ 0, 0, 9.0705 ] ]

-26.1745

[ 1.715, 0.273, 0.084, 0.009 ]

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

2.03666

null

pbe

true

008f3802149439343aa1cbac49cd3862_216_Lu1Co1Si1Ir1

[ "Ag", "Ga", "Li", "Sc", "Y" ]

8

A2B2C2DE

Ag2Ga2Li2ScY

Ag2 Ga2 Li2 Sc1 Y1

5

[ 1, 1, 1 ]

3

[ [ 4.646662516, 0, 0 ], [ 0, 4.646662516, 0 ], [ 0, 0, 6.591801406 ] ]

oqmd-9794183

[ [ 2.32333, 0, 1.73233 ], [ 0, 2.32333, 4.859470000000001 ], [ 0, 0, 0 ], [ 2.32333, 2.32333, 3.2959000000000005 ], [ 0, 2.32333, 1.7286800000000002 ], [ 2.32333, 0, 4.86312 ], [ 0, 0, 3.2959000000000005 ], [ 2.32333, 2.32333, 0 ] ]

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

[ "Ag", "Ag", "Ga", "Ga", "Li", "Li", "Sc", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.125, 0.125 ]

[ [ 6.11756766, 0, 0 ], [ 0, 6.11756766, 0 ], [ 0, 0, 7.13694087 ] ]

-31.2222

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

[ [ 0, 0, 0.039164 ], [ 0, 0, -0.039164 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.035095 ], [ 0, 0, -0.035095 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002256

null

pbe

true

f57e181ea02a163d136e081f5291b56a_115_Li2Y1Sc1Ga2Ag2

[ "Ti", "Y" ]

8

A3B

Ti3Y

Ti3 Y1

2

[ 1, 1, 1 ]

3

[ [ 5.743883, 0, 0 ], [ 0, 6.12587, 0 ], [ 0, 0, 4.738731 ] ]

oqmd-2401039

[ [ 3.1437799999999982, 1.4611699999999976, 0 ], [ 5.404300000000004, 3.0629399999999976, 0 ], [ 3.1437799999999982, 4.664700000000002, 0 ], [ 2.2542000000000004, 0, 2.3693600000000012 ], [ 4.514730000000003, 1.6017599999999987, 2.3693600000000012 ], [ 4.514730000000003, 4.524110000000001, 2.3693600000000012 ], [ 0.23308999999999985, 0, 0 ], [ 1.6815299999999982, 3.0629399999999976, 2.3693600000000012 ] ]

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 1.07844, 0, 0 ], [ 0, 1.37691, 0 ], [ 0, 0, 0.01623 ] ]

-58.2169

[ 0.012, -0.018, 0.012, -0.018, 0.012, 0.012, 0, 0 ]

[ [ 0.016441, -0.015524, 0 ], [ -0.008109, 0, 0 ], [ 0.016441, 0.015524, 0 ], [ 0.008109, 0, 0 ], [ -0.016441, 0.015524, 0 ], [ -0.016441, -0.015524, 0 ], [ -0.004943, 0, 0 ], [ 0.004943, 0, 0 ] ]

0.021825

null

pbe

false

8ef093991c5a184a881344579007cf80_59_Y2Ti6

[ "Cd", "Mn", "O", "Te" ]

32

ABCD

CdMnOTe

Cd1 Mn1 O1 Te1

4

[ 1, 1, 1 ]

3

[ [ 6.958502384, 0, 0 ], [ 0, 7.409039597, 0 ], [ 0, 0, 13.446560337 ] ]

oqmd-9783550

[ [ 6.29828, 3.28293, 3.10261 ], [ 4.13947, 6.987440000000001, 3.10261 ], [ 2.81903, 3.28293, 3.620680000000001 ], [ 0.66022, 6.987440000000001, 3.620680000000001 ], [ 6.29828, 0.42159, 9.82589 ], [ 4.13947, 4.12611, 9.82589 ], [ 2.81903, 0.42159, 10.34396 ], [ 0.66022, 4.12611, 10.34396 ], [ 3.96388, 2.00394, 0.76956 ], [ 6.473869999999999, 5.70846, 0.76956 ], [ 0.4846299999999999, 2.00394, 5.953730000000001 ], [ 2.99462, 5.70846, 5.953730000000001 ], [ 3.96388, 1.70058, 7.492840000000001 ], [ 6.473869999999999, 5.40509, 7.492840000000001 ], [ 0.4846299999999999, 1.70058, 12.67701 ], [ 2.99462, 5.40509, 12.67701 ], [ 4.50642, 1.94128, 2.67051 ], [ 5.93133, 5.6458, 2.67051 ], [ 1.02717, 1.94128, 4.052770000000001 ], [ 2.45208, 5.6458, 4.052770000000001 ], [ 4.50642, 1.76324, 9.39379 ], [ 5.93133, 5.46775, 9.39379 ], [ 1.02717, 1.76324, 10.77606 ], [ 2.45208, 5.46775, 10.77606 ], [ 1.57552, 3.6431300000000006, 0.94811 ], [ 1.90373, 7.347650000000001, 0.94811 ], [ 5.05477, 3.6431300000000006, 5.77518 ], [ 5.38298, 7.347650000000001, 5.77518 ], [ 1.57552, 0.06139, 7.671390000000001 ], [ 1.90373, 3.7659, 7.671390000000001 ], [ 5.05477, 0.06139, 12.49846 ], [ 5.38298, 3.7659, 12.49846 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.21386547, 0, 0 ], [ 0, 17.19536613, 0 ], [ 0, 0, 26.23236388 ] ]

-150.825

[ 0.021, 0.021, 0.021, 0.022, 0.021, 0.021, 0.021, 0.02, 4.496, 4.496, 4.496, 4.496, 4.496, 4.496, 4.496, 4.497, 0.066, 0.067, 0.067, 0.066, 0.066, 0.067, 0.067, 0.065, 0.004, 0.003, 0.004, 0.003, 0.002, 0.004, 0.003, 0.004 ]

[ [ -0.007917, -0.026323, 0.015331 ], [ 0.007917, -0.026323, 0.015331 ], [ -0.007917, -0.026323, -0.015331 ], [ 0.007917, -0.026323, -0.015331 ], [ -0.007917, 0.026323, 0.015331 ], [ 0.007917, 0.026323, 0.015331 ], [ -0.007917, 0.026323, -0.015331 ], [ 0.007917, 0.026323, -0.015331 ], [ -0.008708, -0.016338, -0.011013 ], [ 0.008708, -0.016338, -0.011013 ], [ -0.008708, -0.016338, 0.011013 ], [ 0.008708, -0.016338, 0.011013 ], [ -0.008708, 0.016338, -0.011013 ], [ 0.008708, 0.016338, -0.011013 ], [ -0.008708, 0.016338, 0.011013 ], [ 0.008708, 0.016338, 0.011013 ], [ 0.007904, -0.015413, 0.025971 ], [ -0.007904, -0.015413, 0.025971 ], [ 0.007904, -0.015413, -0.025971 ], [ -0.007904, -0.015413, -0.025971 ], [ 0.007904, 0.015413, 0.025971 ], [ -0.007904, 0.015413, 0.025971 ], [ 0.007904, 0.015413, -0.025971 ], [ -0.007904, 0.015413, -0.025971 ], [ 0.011089, -0.02381, 0.01453 ], [ -0.011089, -0.02381, 0.01453 ], [ 0.011089, -0.02381, -0.01453 ], [ -0.011089, -0.02381, -0.01453 ], [ 0.011089, 0.02381, 0.01453 ], [ -0.011089, 0.02381, 0.01453 ], [ 0.011089, 0.02381, -0.01453 ], [ -0.011089, 0.02381, -0.01453 ] ]

39.3862

null

pbe

false

95e4491092806dc64ec399befb58bdfc_61_Mn8Cd8Te8O8

[ "Ce", "Cs", "Cu", "O" ]

22

A5B3C2D

Ce2CsCu3O5

Ce2 Cs1 Cu3 O5

4

[ 1, 1, 1 ]

3

[ [ 1.811278253, -6.1272844, 0 ], [ 1.811278253, 6.1272844, 0 ], [ 0, 0, 15.625977709 ] ]

oqmd-5040419

[ [ 1.81128, 3.897100000000003, 1.4590499999999995 ], [ 1.81128, 3.897100000000003, 6.353940000000009 ], [ 1.81128, -3.897100000000003, 9.272039999999995 ], [ 1.81128, -3.897100000000003, 14.166920000000005 ], [ 1.81128, -5.198260000000001, 3.906490000000005 ], [ 1.81128, 5.198260000000001, 11.719480000000008 ], [ 1.8112799999999996, 0.906580000000001, 0.9605800000000004 ], [ 1.81128, -1.943160000000001, 3.906490000000005 ], [ 1.8112799999999996, 0.906580000000001, 6.852410000000002 ], [ 1.81128, -0.9065800000000014, 8.773570000000001 ], [ 1.81128, 1.9431600000000009, 11.719480000000008 ], [ 1.81128, -0.9065800000000014, 14.665389999999997 ], [ 1.81128, -3.985219999999999, 0.97749 ], [ 1.81128, -0.7800100000000018, 1.8996999999999968 ], [ 1.81128, 3.4487900000000025, 3.906490000000005 ], [ 1.81128, -0.7800100000000018, 5.913290000000005 ], [ 1.81128, -3.985219999999999, 6.835499999999997 ], [ 1.81128, 3.985219999999999, 8.790480000000006 ], [ 1.81128, 0.7800100000000016, 9.712689999999998 ], [ 1.81128, -3.4487900000000025, 11.719480000000008 ], [ 1.81128, 0.7800100000000016, 13.72627 ], [ 1.81128, 3.985219999999999, 14.648480000000006 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Cs", "Cs", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.09090909090909093, 0.2727272727272727, 0.4545454545454546 ]

[ [ 30.64921039, 0, 0 ], [ 0, 21.66835502, 0 ], [ 0, 0, 38.86309895 ] ]

-121.964

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

[ [ 0, -0.018632, 0.008918 ], [ 0, -0.018632, -0.008918 ], [ 0, 0.018632, 0.008918 ], [ 0, 0.018632, -0.008918 ], [ 0, 0.021394, 0 ], [ 0, -0.021394, 0 ], [ 0, -0.014249, -0.007368 ], [ 0, 0.044116, 0 ], [ 0, -0.014249, 0.007368 ], [ 0, 0.014249, -0.007368 ], [ 0, -0.044116, 0 ], [ 0, 0.014249, 0.007368 ], [ 0, -0.020176, 0.005685 ], [ 0, -0.015973, 0.010515 ], [ 0, 0.001751, 0 ], [ 0, -0.015973, -0.010515 ], [ 0, -0.020176, -0.005685 ], [ 0, 0.020176, 0.005685 ], [ 0, 0.015973, 0.010515 ], [ 0, -0.001751, 0 ], [ 0, 0.015973, -0.010515 ], [ 0, 0.020176, -0.005685 ] ]

0.005074

null

pbe

false

4e69d1ff4b5a1b845f53df018fcbe7f9_63_Cs2Ce4Cu6O10

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

12

A3BCD

MnNaTbTe3

Mn1 Na1 Tb1 Te3

4

[ 1, 1, 1 ]

3

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

oqmd-5490649

[ [ 0.4176500000000017, 1.0888500000000016, 1.0449999999999948 ], [ 5.52991, 3.26655, 9.089259999999998 ], [ 6.060189999999995, 3.26655, 2.294760000000002 ], [ -0.1126400000000002, 1.0888500000000016, 7.8395 ], [ 1.8017999999999983, 3.26655, 3.6157900000000023 ], [ 4.1457599999999974, 1.0888500000000016, 6.518469999999999 ], [ 1.98737, 3.26655, 0.38896999999999976 ], [ 3.97558, 1.0888500000000016, 3.4557899999999946 ], [ -0.39420000000000066, 1.0888500000000016, 3.5651900000000007 ], [ 6.341749999999999, 3.26655, 6.569070000000001 ], [ 1.9719700000000049, 3.26655, 6.678479999999996 ], [ 3.960180000000004, 1.0888500000000016, 9.745299999999997 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

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

-59.321

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

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

10.0079

null

pbe

false

2d42824a6791046acd542b7369a37890_11_Na2Tb2Mn2Te6

[ "Ni", "Os", "Pd", "Zn" ]

4

ABCD

NiOsPdZn

Ni1 Os1 Pd1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.029024, 3.029024 ], [ 3.029024, 0, 3.029024 ], [ 3.029024, 3.029024, 0 ] ]

oqmd-3302867

[ [ 4.543529999999998, 4.543529999999998, 4.543529999999998 ], [ 3.0290199999999965, 3.0290199999999965, 3.0290199999999965 ], [ 1.5145100000000014, 1.5145100000000014, 1.5145100000000014 ], [ 0, 0, 0 ] ]

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

[ "Ni", "Os", "Pd", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -3.55475, 0, 0 ], [ 0, -3.55475, 0 ], [ 0, 0, -3.55475 ] ]

-22.0852

[ 0, 0, 0, 0 ]

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

1.85004

null

pbe

true

dfa3957c6e350f98cad382a9e84db040_216_Zn1Ni1Os1Pd1

[ "Nb", "S" ]

14

A5B2

Nb2S5

Nb2 S5

2

[ 1, 1, 1 ]

3

[ [ 7.535567103, -3.154824217, 0 ], [ 7.535567103, 3.154824217, 0 ], [ -1.652023115, 0, 6.450375633 ] ]

oqmd-8146348

[ [ 5.12209, -1.7562799999999998, 1.03439 ], [ 9.12303, -1.7562799999999998, 2.1908000000000003 ], [ 4.29608, 1.7562799999999998, 4.25957 ], [ 8.297020000000002, 1.7562799999999996, 5.415990000000001 ], [ 13.462659999999998, -0.5386799999999993, 0.20973000000000003 ], [ 10.29758, 0.6200699999999998, 1.01353 ], [ 7.122560000000001, -0.54551, 1.6125900000000002 ], [ 3.94755, 0.6200699999999999, 2.2116600000000006 ], [ 0.78247, -0.53868, 3.01546 ], [ 12.636640000000002, 0.5386799999999996, 3.43492 ], [ 9.47156, -0.6200699999999997, 4.23871 ], [ 6.29655, 0.5455099999999998, 4.83778 ], [ 3.1215299999999995, -0.62007, 5.43685 ], [ -0.04354999999999996, 0.5386799999999998, 6.24065 ] ]

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

[ "Nb", "Nb", "Nb", "Nb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.7142857142857143 ]

[ [ 8.2453612, 0, -0.66699086 ], [ 0, 8.45625573, 0 ], [ -0.66699086, 0, 9.28046248 ] ]

-90.8618

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

[ [ -0.001283, 0.000644, 0.008016 ], [ 0.001283, 0.000644, -0.008016 ], [ -0.001283, -0.000644, 0.008016 ], [ 0.001283, -0.000644, -0.008016 ], [ 0.037666, -0.033733, -0.038261 ], [ 0.006241, -0.032456, 0.015025 ], [ 0, -0.000839, 0 ], [ -0.006241, -0.032456, -0.015025 ], [ -0.037666, -0.033733, 0.038261 ], [ 0.037666, 0.033733, -0.038261 ], [ 0.006241, 0.032456, 0.015025 ], [ 0, 0.000839, 0 ], [ -0.006241, 0.032456, -0.015025 ], [ -0.037666, 0.033733, 0.038261 ] ]

-0.000667

null

pbe

true

f6126b6fce2f6bd5b5403d6fe2023f14_15_Nb4S10

[ "Ca", "Pa", "Ru" ]

3

ABC

CaPaRu

Ca1 Pa1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.488058, 3.488058 ], [ 3.488058, 0, 3.488058 ], [ 3.488058, 3.488058, 0 ] ]

oqmd-5056821

[ [ 0, 0, 0 ], [ 1.7440299999999984, 1.7440299999999984, 1.7440299999999984 ], [ 5.232090000000002, 5.232090000000002, 5.232090000000002 ] ]

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

[ "Ca", "Pa", "Ru" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -80.45723687, 0, 0 ], [ 0, -80.45723687, 0 ], [ 0, 0, -80.45723687 ] ]

-16.7249

[ 0.225, 1.268, -0.486 ]

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

1.3547

null

pbe

false

7b070d252e0fe6873e0b7ddf828c5c33_216_Ca1Pa1Ru1

[ "Ga", "N", "O", "Ru" ]

8

ABCD

GaNORu

Ga1 N1 O1 Ru1

4

[ 1, 1, 1 ]

3

[ [ -1.563223, -2.70758, 0 ], [ 0, 0, 5.041906 ], [ -5.088868, 2.938059, 0 ] ]

oqmd-3687910

[ [ -1.6023100000000017, -0.8799599999999975, 0.06787999999999983 ], [ -5.049790000000001, 1.1104400000000016, 2.58884 ], [ -1.3900787106584869, 0.8025622332036444, 4.334180000000001 ], [ -3.698791222354236, 2.135497882821654, 1.813240000000002 ], [ -1.5967800000000012, -0.8831499999999985, 1.9815999999999976 ], [ -5.055309999999998, 1.11363, 4.5025400000000015 ], [ -2.05589064093785, 1.1869688898637614, 2.4598200000000023 ], [ -3.0329911222030432, 1.751098056288501, 4.980790000000001 ] ]

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

[ "Ga", "Ga", "N", "N", "O", "O", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 55.25094, -15.02265, 0 ], [ -15.02265, 37.90425, 0 ], [ 0, 0, 28.43684 ] ]

-53.7301

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

[ [ -0.006232, 0.003598, -0.02395 ], [ 0.006232, -0.003598, -0.02395 ], [ 0.005276, -0.003046, -0.008148 ], [ -0.005276, 0.003046, -0.008148 ], [ 0.00553, -0.003193, 0.021909 ], [ -0.00553, 0.003193, 0.021909 ], [ -0.05804, 0.033509, 0.010189 ], [ 0.05804, -0.033509, 0.010189 ] ]

-0.009364

null

pbe

false

20afc845247cd238158ae3cb39b69432_26_Ga2Ru2N2O2

[ "Cu" ]

2

A

Cu

Cu1

1

[ 1, 1, 1 ]

3

[ [ -2.935742, 0, 0 ], [ -1.46787, -2.542428, 0 ], [ 1.46787, 0.847475, 3.258932 ] ]

oqmd-4117499

[ [ -2.935739999999998, -1.6949499999999986, 0.8157300000000007 ], [ 5.331621405130469e-16, 2.0724087302097107e-16, 2.443200000000001 ] ]

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

[ "Cu", "Cu" ]

2024-11-01 00:00:00

[ 1 ]

[ [ 60.1016, -0.00002, -0.00006 ], [ -0.00002, 60.10164, -0.00009 ], [ -0.00006, -0.00009, 300.9458 ] ]

-6.73662

[ 0, 0 ]

[ [ 0, 0, -0.024851 ], [ 0, 0, 0.024851 ] ]

null

pbe

true

cc4a98a387d3b464f2861cdeb4e08b6d_166_Cu2

[ "Ga", "Ge", "Pd", "Sc", "Y" ]

9

A3B2C2DE

Ga3Ge2PdScY2

Ga3 Ge2 Pd1 Sc1 Y2

5

[ 1, 1, 1 ]

3

[ [ 4.196123118, 0, 0 ], [ 0, 5.935941, 3.515910344 ], [ 0, -5.935941, 3.515910344 ] ]

oqmd-9881302

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

[ "Ga", "Ga", "Ga", "Ge", "Ge", "Pd", "Sc", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.2222222222222222, 0.1111111111111111, 0.1111111111111111, 0.2222222222222222 ]

[ [ 1.01558285, 0, 0 ], [ 0, -2.36604062, 0 ], [ 0, 0, 1.65255569 ] ]

-49.6565

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

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0.004937

null

pbe

true

24f036622b433e86901a8d5b85f2a468_38_Y2Sc1Ga3Ge2Pd1