LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Ba", "Te", "Ti" ]

4

A2BC

BaTe2Ti

Ba1 Te2 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.930027466, 3.930027466 ], [ 3.930027466, 0, 3.930027466 ], [ 3.930027466, 3.930027466, 0 ] ]

oqmd-7165720

[ [ 0, 0, 0 ], [ 3.93003, 3.93003, 3.93003 ], [ 5.895040000000001, 5.895040000000001, 5.895040000000002 ], [ 1.9650100000000004, 1.9650100000000004, 1.9650100000000004 ] ]

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

[ "Ba", "Te", "Te", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 0.75905266, 0, 0 ], [ 0, 0.75905266, 0 ], [ 0, 0, 0.75905266 ] ]

-16.2201

[ 0.105, -0.189, -0.199, 2.041 ]

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

2.00083

null

pbe

false

b26a0ab56440be1993b24d5265a96805_216_Ba1Ti1Te2

[ "Hf", "Ir", "Ta" ]

4

A2BC

HfIr2Ta

Hf1 Ir2 Ta1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.214777953, 3.214777953 ], [ 3.214777953, 0, 3.214777953 ], [ 3.214777953, 3.214777953, 0 ] ]

oqmd-5612580

[ [ 0, 0, 0 ], [ 1.6073899999999994, 1.6073899999999994, 1.6073899999999994 ], [ 3.214779999999999, 3.214779999999999, 3.214779999999999 ], [ 4.822169999999998, 4.822169999999998, 4.822169999999998 ] ]

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

[ "Hf", "Ir", "Ir", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 10.30936662, 0, 0 ], [ 0, 10.30936662, 0 ], [ 0, 0, 10.30936662 ] ]

-40.8473

[ 0, 0, 0, 0.001 ]

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

0.000584

null

pbe

true

e7156ea9e2bcf628a7823a1a4ccd065e_216_Hf1Ta1Ir2

[ "Na", "S", "Y" ]

4

A2BC

NaS2Y

Na1 S2 Y1

3

[ 1, 1, 1 ]

3

[ [ 1.98984, -3.446505, 0 ], [ 3.979681, 0, 0 ], [ -1.98984, 1.148835, 6.664312 ] ]

oqmd-2022418

[ [ 1.9898400000000007, -1.1488300000000005, 3.332160000000001 ], [ 3.979679999999999, -2.2976699999999988, 1.5210200000000007 ], [ -2.541276063088638e-15, 1.1960164382075028e-15, 5.143290000000002 ], [ 0, 0, 0 ] ]

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

[ "Na", "S", "S", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 3.83532, 0, 0 ], [ 0, 3.83532, 0 ], [ 0, 0, 2.85061 ] ]

-23.4497

[ 0, 0, 0, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.019916 ], [ 0, 0, 0.019916 ], [ 0, 0, 0 ] ]

-0.000089

null

pbe

false

207e4731c14f2963070cd5d122c70bd8_166_Na1Y1S2

[ "Al", "Au", "Cu", "Rh" ]

4

ABCD

AlAuCuRh

Al1 Au1 Cu1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.088476, 3.088476 ], [ 3.088476, 0, 3.088476 ], [ 3.088476, 3.088476, 0 ] ]

oqmd-2595194

[ [ 0, 0, 0 ], [ 3.0884700000000027, 3.0884700000000027, 3.0884700000000027 ], [ 4.632710000000002, 4.632710000000002, 4.632710000000002 ], [ 1.5442399999999992, 1.5442399999999992, 1.5442399999999992 ] ]

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

[ "Al", "Au", "Cu", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.51233, 0, 0 ], [ 0, 10.51233, 0 ], [ 0, 0, 10.51233 ] ]

-19.1206

[ 0, 0, 0, 0 ]

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

0.001742

null

pbe

false

bdbac8862bac9d096b98dbe1c6a97606_216_Al1Cu1Rh1Au1

[ "Al", "Au", "Er", "Ge" ]

9

A3B3C2D

Al3AuEr3Ge2

Al3 Au1 Er3 Ge2

4

[ 1, 1, 1 ]

3

[ [ 7.011900577, 0, 0 ], [ -3.505950289, 6.072484029, 0 ], [ 0, 0, 4.238439401 ] ]

oqmd-7732386

[ [ 5.33966, 0, 2.11922 ], [ 0.8361200000000001, 1.4482, 2.11922 ], [ -2.669829302965948, 4.624280000000001, 2.11922 ], [ 0, 0, 0 ], [ 2.9068600000000004, 0, 0 ], [ -1.4534273412465306, 2.5174100000000004, 0 ], [ 2.0525200000000003, 3.55507, 0 ], [ 3.50595, 2.02416, 2.11922 ], [ 1.1964204392486718e-16, 4.04832, 2.11922 ] ]

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

[ "Al", "Al", "Al", "Au", "Er", "Er", "Er", "Ge", "Ge" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.1111111111111111, 0.3333333333333333, 0.2222222222222222 ]

[ [ 1.95643134, 0, 0 ], [ 0, 1.95643134, 0 ], [ 0, 0, 4.64927945 ] ]

-43.8243

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

[ [ 0.002604, 0, 0 ], [ -0.001302, -0.002255, 0 ], [ -0.001302, 0.002255, 0 ], [ 0, 0, 0 ], [ 0.026076, 0, 0 ], [ -0.013038, 0.022583, 0 ], [ -0.013038, -0.022583, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.011134

null

pbe

true

4068b865537ac61869a68cfe1bb7f0ac_189_Er3Al3Ge2Au1

[ "As", "Mo", "O", "Tl" ]

8

ABCD

AsMoOTl

As1 Mo1 O1 Tl1

4

[ 1, 1, 1 ]

3

[ [ 3.111694814, 0, 0 ], [ 0, 8.815662181, 0 ], [ 0, 0, 6.618925486 ] ]

oqmd-7154100

[ [ 0, 2.76609, 3.18683 ], [ 0, 6.04957, 6.49629 ], [ 1.55585, 7.949609999999998, 0.07234 ], [ 1.55585, 0.8660500000000001, 3.3817999999999997 ], [ 1.55585, 8.64613, 1.8177600000000005 ], [ 1.55585, 0.16953, 5.12722 ], [ 0, 5.81979, 3.2231600000000005 ], [ 0, 2.99587, 6.5326200000000005 ] ]

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

[ "As", "As", "Mo", "Mo", "O", "O", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.16576038, 0, 0 ], [ 0, 9.30267097, 0 ], [ 0, 0, 11.38896683 ] ]

-49.771

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

[ [ 0, -0.01776, 0.042981 ], [ 0, 0.01776, 0.042981 ], [ 0, -0.046928, -0.012787 ], [ 0, 0.046928, -0.012787 ], [ 0, 0.045071, -0.020877 ], [ 0, -0.045071, -0.020877 ], [ 0, -0.007885, -0.009317 ], [ 0, 0.007885, -0.009317 ] ]

0.00365

null

pbe

false

ae4b2939e2dd0f91f558dd5f8102469c_26_Tl2Mo2As2O2

[ "Cd", "Mg", "P", "Rh" ]

5

A2BCD

CdMgP2Rh

Cd1 Mg1 P2 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.111840481, 0, 0 ], [ -2.055920241, 3.560958313, 0 ], [ 0, 0, 6.022518335 ] ]

oqmd-9065965

[ [ 0, 0, 3.82693 ], [ 2.05592, 1.18699, 1.9786900000000005 ], [ 0, 0, 1.03356 ], [ 2.05592, 1.18699, 5.07329 ], [ 7.265184961796795e-17, 2.37397, 0.13256000000000004 ] ]

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

[ "Cd", "Mg", "P", "P", "Rh" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 7.65203938, 0, 0 ], [ 0, 7.65203938, 0 ], [ 0, 0, 6.85281089 ] ]

-21.324

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

[ [ 0, 0, 0.019911 ], [ 0, 0, 0.015837 ], [ 0, 0, -0.033644 ], [ 0, 0, 0.008523 ], [ 0, 0, -0.010627 ] ]

-0.02054

null

pbe

false

ba8446ec4de5e9eef35e4fd12bb4597e_156_Mg1Cd1P2Rh1

[ "Os", "Si", "Sm", "Y" ]

8

A4B2CD

Os2Si4SmY

Os2 Si4 Sm1 Y1

4

[ 1, 1, 1 ]

3

[ [ 4.444738029, 0, 0 ], [ 0, 4.109409089, 0 ], [ -1.664879824, 0, 7.996817418 ] ]

oqmd-9815983

[ [ 3.73746, 0, 0.92571 ], [ -0.95259, 2.0547, 7.08476 ], [ 1.48422, 0, 0.052169999999999994 ], [ 3.5976100000000004, 0, 3.27555 ], [ -0.81399, 2.0547, 4.72184 ], [ 1.2987700000000002, 2.0547, 7.96175 ], [ 1.4426599999999998, 0, 5.60011 ], [ 1.3252800000000002, 2.0547, 2.3653899999999997 ] ]

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

[ "Os", "Os", "Si", "Si", "Si", "Si", "Sm", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.125, 0.125 ]

[ [ 7.06650472, 0, -0.3977182 ], [ 0, 4.12349059, 0 ], [ -0.3977182, 0, 6.61625019 ] ]

-61.2675

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

[ [ 0.000634, 0, 0.010817 ], [ 0.021708, 0, 0.028745 ], [ 0.011175, 0, 0.005658 ], [ 0.014194, 0, -0.000631 ], [ -0.024349, 0, -0.043165 ], [ -0.028701, 0, -0.018753 ], [ -0.02245, 0, -0.007342 ], [ 0.027788, 0, 0.02467 ] ]

-0.000687

null

pbe

true

29e53855687db4bb0bff3f2f34dce03f_6_Sm1Y1Si4Os2

[ "C", "Fe", "Ge", "Lu", "Pr" ]

7

A2B2CDE

CFe2Ge2LuPr

C1 Fe2 Ge2 Lu1 Pr1

5

[ 1, 1, 1 ]

3

[ [ 5.389591437, -2.002560637, 0 ], [ 5.389591437, 2.002560637, 0 ], [ -4.3434212, 0, 5.371094749 ] ]

oqmd-6682649

[ [ -0.011039999999999987, 2.193063804919755e-19, 0.08589 ], [ 1.7258700000000002, 8.632857991980383e-18, 0.49017 ], [ 4.727080000000001, -2.5306444793685914e-17, 4.91582 ], [ 7.768560000000001, 4.4881363357356905e-17, 1.51208 ], [ -1.3246699999999991, -1.3700737065870488e-17, 3.8235 ], [ 4.742310000000001, -8.30399400888475e-17, 1.51252 ], [ 1.679180000000001, 2.5176754010604378e-17, 3.77328 ] ]

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

[ "C", "Fe", "Fe", "Ge", "Ge", "Lu", "Pr" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285, 0.14285714285714285 ]

[ [ 4.74541844, 0, 0.61508923 ], [ 0, 4.25032173, 0 ], [ 0.61508923, 0, 3.88053707 ] ]

-48.2103

[ -0.001, 0.011, 0.004, 0, 0, 0, 0 ]

[ [ 0.006809, 0, 0.012956 ], [ 0.018273, 0, 0.004941 ], [ -0.025371, 0, -0.028509 ], [ -0.02516, 0, -0.051748 ], [ 0.004156, 0, 0.050105 ], [ -0.048753, 0, -0.030654 ], [ 0.070047, 0, 0.042909 ] ]

0.01845

null

pbe

true

82493e0dcd1789cc758abc688c6bb607_8_Pr1Lu1Fe2Ge2C1

[ "O", "Yb" ]

5

A3B2

O3Yb2

O3 Yb2

2

[ 1, 1, 1 ]

3

[ [ 3.602609041, -1.792775534, 0 ], [ 3.602609041, 1.792775534, 0 ], [ -0.238125998, 0, 4.786594618 ] ]

oqmd-7914388

[ [ 2.40801, -8.526936498226517e-17, 0.9864 ], [ -0.11906313287326728, 0, 2.3933 ], [ 4.55908, -2.565554081657979e-16, 3.8002 ], [ 4.642990000000001, -2.9841055075362333e-16, 1.30969 ], [ 2.3241, -5.491749106538246e-17, 3.47691 ] ]

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

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

2024-11-01 00:00:00

[ 0.6, 0.4 ]

[ [ 64.62931952, 0, -1.2952314 ], [ 0, 45.5380742, 0 ], [ -1.2952314, 0, 39.65008648 ] ]

-29.3992

[ 0, 0, 0, 0, 0 ]

[ [ 0.042768, 0, 0.008234 ], [ 0, 0, 0 ], [ -0.042768, 0, -0.008234 ], [ 0.004741, 0, -0.00318 ], [ -0.004741, 0, 0.00318 ] ]

null

pbe

false

944c97f37ac133b531dd6c09d17baa37_12_Yb2O3

[ "Au", "Cs", "Te" ]

3

ABC

AuCsTe

Au1 Cs1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.811063, 3.811063 ], [ 3.811063, 0, 3.811063 ], [ 3.811063, 3.811063, 0 ] ]

oqmd-3636548

[ [ 0, 0, 0 ], [ 1.905530000000002, 1.905530000000002, 1.905530000000002 ], [ 5.716589999999997, 5.716589999999997, 5.716589999999997 ] ]

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

[ "Au", "Cs", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.60675, 0, 0 ], [ 0, 3.60675, 0 ], [ 0, 0, 3.60675 ] ]

-7.91274

[ 0, 0, 0 ]

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

null

pbe

true

99325b0537b426c16c8aaa0500167e95_216_Cs1Te1Au1

[ "Br", "Eu", "I" ]

12

A3B2C

Br3Eu2I

Br3 Eu2 I1

3

[ 1, 1, 1 ]

3

[ [ 4.48527878, 0, 0 ], [ -2.24263939, 3.884365366, 0 ], [ 0, 0, 26.859277819 ] ]

oqmd-9152072

[ [ 8.158117121778186e-17, 2.58958, 1.73015 ], [ 0, 0, 5.1915700000000005 ], [ 8.158117121778186e-17, 2.58958, 8.24779 ], [ 0, 0, 11.894719999999998 ], [ 8.158117121778186e-17, 2.58958, 14.949159999999996 ], [ 2.24264, 1.29479, 18.413709999999995 ], [ 0, 0, 0.22551999999999997 ], [ 2.24264, 1.29479, 6.72113 ], [ 2.24264, 1.29479, 13.424390000000002 ], [ 0, 0, 19.923129999999997 ], [ 8.158117121778186e-17, 2.58958, 21.79586 ], [ 2.24264, 1.29479, 25.209839999999996 ] ]

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

[ "Br", "Br", "Br", "Br", "Br", "Br", "Eu", "Eu", "Eu", "Eu", "I", "I" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 4.22189849, 0, 0 ], [ 0, 4.22189849, 0 ], [ 0, 0, 4.00945335 ] ]

-45.583

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

[ [ 0, 0, 0.019967 ], [ 0, 0, -0.002267 ], [ 0, 0, 0.017263 ], [ 0, 0, -0.017367 ], [ 0, 0, 0.003257 ], [ 0, 0, -0.017162 ], [ 0, 0, 0.043594 ], [ 0, 0, -0.006735 ], [ 0, 0, 0.003575 ], [ 0, 0, -0.047057 ], [ 0, 0, -0.023718 ], [ 0, 0, 0.02665 ] ]

0.000526

null

pbe

false

c30146fff2d35e23bd032d83d5ab239c_156_Eu4I2Br6

[ "Ca", "Cs", "Sr" ]

3

ABC

CaCsSr

Ca1 Cs1 Sr1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.885333, 4.885333 ], [ 4.885333, 0, 4.885333 ], [ 4.885333, 4.885333, 0 ] ]

oqmd-3417577

[ [ 0, 0, 0 ], [ 2.442670000000001, 2.442670000000001, 2.442670000000001 ], [ 7.327999999999998, 7.327999999999998, 7.327999999999998 ] ]

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

[ "Ca", "Cs", "Sr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.92398, 0, 0 ], [ 0, 0.92398, 0 ], [ 0, 0, 0.92398 ] ]

-3.17086

[ 0, 0, 0 ]

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

null

pbe

false

b123dfd53ff802a87bc20466f88d692b_216_Cs1Sr1Ca1

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

3

ABC

LiSmTe

Li1 Sm1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.497139, 3.497139 ], [ 3.497139, 0, 3.497139 ], [ 3.497139, 3.497139, 0 ] ]

oqmd-4721736

[ [ 1.7485700000000004, 1.7485700000000004, 1.7485700000000004 ], [ 5.245710000000002, 5.245710000000002, 5.245710000000002 ], [ 0, 0, 0 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.65511, 0, 0 ], [ 0, 4.65511, 0 ], [ 0, 0, 4.65511 ] ]

-11.6476

[ 0, 0, 0 ]

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

-0.002669

null

pbe

true

4c2a97d650732d2b96a057d9927d0866_216_Li1Sm1Te1

[ "Ca", "Ho", "O", "P" ]

8

ABCD

CaHoOP

Ca1 Ho1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 4.074661127, 0, 0 ], [ 0, 6.296521184, 0 ], [ 0, 0, 6.615647678 ] ]

oqmd-5173111

[ [ 0, 6.0344099999999985, 0.6681599999999982 ], [ 0, 0.26210999999999984, 3.9759799999999985 ], [ 2.03733, 4.0022800000000025, 2.909519999999999 ], [ 2.03733, 2.2942400000000016, 6.21734 ], [ 0, 4.6941999999999995, 2.4939900000000033 ], [ 0, 1.602319999999998, 5.801809999999997 ], [ 2.03733, 1.37288, 2.2243199999999983 ], [ 2.03733, 4.923639999999997, 5.532139999999999 ] ]

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

[ "Ca", "Ca", "Ho", "Ho", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.85924397, 0, 0 ], [ 0, 10.52553754, 0 ], [ 0, 0, 10.08370674 ] ]

-50.4633

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

[ [ 0, -0.026773, -0.000208 ], [ 0, 0.026773, -0.000208 ], [ 0, 0.050632, 0.012243 ], [ 0, -0.050632, 0.012243 ], [ 0, -0.020601, 0.019996 ], [ 0, 0.020601, 0.019996 ], [ 0, -0.044232, -0.032031 ], [ 0, 0.044232, -0.032031 ] ]

0.007013

null

pbe

false

00448bdf5606f1848e5f1184874fc146_26_Ca2Ho2P2O2

[ "Mg", "Ta" ]

8

AB

MgTa

Mg1 Ta1

2

[ 1, 1, 1 ]

3

[ [ 10.950977, 0, 0 ], [ 0, 2.874114, 0 ], [ 0, 0, 5.0159 ] ]

oqmd-2391068

[ [ 0.20802999999999952, 0, 0 ], [ 8.260999999999996, 1.437060000000001, 0 ], [ 1.777339999999999, 0, 2.50795 ], [ 9.83135, 1.437060000000001, 2.50795 ], [ 5.617609999999997, 0, 0 ], [ 3.0671900000000014, 1.437060000000001, 0 ], [ 6.9705799999999964, 0, 2.50795 ], [ 4.420800000000001, 1.437060000000001, 2.50795 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Ta", "Ta", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 4.54214, 0, 0 ], [ 0, 2.60443, 0 ], [ 0, 0, 3.3129 ] ]

-51.917

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

[ [ 0.042317, 0, 0 ], [ -0.030651, 0, 0 ], [ 0.030729, 0, 0 ], [ -0.045064, 0, 0 ], [ -0.01143, 0, 0 ], [ 0.082192, 0, 0 ], [ -0.082007, 0, 0 ], [ 0.013915, 0, 0 ] ]

0.047661

null

pbe

true

7abc034b36670b42ea93dbfe539cc6ef_59_Mg4Ta4

[ "Br", "Cl", "Nd" ]

8

A2BC

Br2ClNd

Br2 Cl1 Nd1

3

[ 1, 1, 1 ]

3

[ [ 2.038567917, -6.688680911, 0 ], [ 2.038567917, 6.688680911, 0 ], [ 0, 0, 9.161144577 ] ]

oqmd-6008242

[ [ 2.03857, 1.9642599999999983, 0.59851 ], [ 2.03857, 1.9642599999999983, 3.9820600000000006 ], [ 2.03857, -1.96426, 5.17908 ], [ 2.03857, -1.96426, 8.56264 ], [ 2.03857, 5.324049999999998, 2.29029 ], [ 2.03857, -5.324050000000001, 6.87086 ], [ 2.03857, -3.21667, 2.29029 ], [ 2.03857, 3.2166699999999993, 6.87086 ] ]

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

[ "Br", "Br", "Br", "Br", "Cl", "Cl", "Nd", "Nd" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 3.37164382, 0, 0 ], [ 0, 4.17142791, 0 ], [ 0, 0, 3.9731607 ] ]

-36.0432

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

[ [ 0, 0.013583, -0.023037 ], [ 0, 0.013583, 0.023037 ], [ 0, -0.013583, -0.023037 ], [ 0, -0.013583, 0.023037 ], [ 0, 0.001941, 0 ], [ 0, -0.001941, 0 ], [ 0, -0.036026, 0 ], [ 0, 0.036026, 0 ] ]

-0.002769

null

pbe

true

55a15484772474e7f3bce58e45d964e1_63_Nd2Br4Cl2

[ "Co", "Te", "V" ]

9

ABC

CoTeV

Co1 Te1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.711218461, 0, 0 ], [ -3.35560923, 5.812085677, 0 ], [ 0, 0, 3.780315891 ] ]

oqmd-5899726

[ [ 4.129720000000001, 0, 1.8901600000000005 ], [ 1.2907500000000005, 2.23564, 1.8901600000000005 ], [ -2.0648585966364794, 3.5764400000000003, 1.8901600000000005 ], [ 3.355610000000001, 1.93736, 0 ], [ 2.1227887960756366e-16, 3.87472, 0 ], [ 0, 0, 1.8901600000000005 ], [ 1.7370000000000003, 0, 0 ], [ -0.8685022363954908, 1.50429, 0 ], [ 2.48711, 4.3078, 0 ] ]

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

[ "Co", "Co", "Co", "Te", "Te", "Te", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 14.85789235, 0, 0 ], [ 0, 14.85789235, 0 ], [ 0, 0, 7.8247304 ] ]

-54.3133

[ -0.022, -0.02, -0.017, -0.023, -0.023, -0.008, 1.241, 1.259, 1.227 ]

[ [ 0.171994, 0, 0 ], [ -0.085997, -0.148951, 0 ], [ -0.085997, 0.148951, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.107742, 0, 0 ], [ 0.053871, -0.093308, 0 ], [ 0.053871, 0.093308, 0 ] ]

3.8633

null

pbe

false

194ba7c81339ab09e7af5c861aeef933_189_V3Co3Te3

[ "Cu", "Tc", "Y" ]

4

A2BC

Cu2TcY

Cu2 Tc1 Y1

3

[ 1, 1, 1 ]

3

[ [ 2.26592, 1.308229, 3.700232 ], [ -2.26592, 1.308229, 3.700232 ], [ 0, -2.616459, 3.700232 ] ]

oqmd-4687707

[ [ 0, 0, 0 ], [ -3.677059214325856e-17, -1.6060346875529932e-15, 8.325519999999997 ], [ 4.4657530057033136e-17, -1.1674886416588909e-15, 2.775160000000001 ], [ -8.142812220029168e-17, -2.5490241781189393e-16, 5.550359999999998 ] ]

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

[ "Cu", "Cu", "Tc", "Y" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 33.85872, 0, 0 ], [ 0, 33.85871, 0 ], [ 0, 0, 33.85873 ] ]

-22.7424

[ 0.144, 0.031, 1.206, 0.108 ]

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

1.61434

null

pbe

true

c72b7683289dbbd1594b2490b8e71540_216_Y1Cu2Tc1

[ "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-7325281

[ [ 0, 0, 0 ], [ 1.83572, 1.83572, 1.83572 ], [ 5.507150000000001, 5.507150000000001, 5.507150000000001 ] ]

[{"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

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

4

ABCD

BeLuOsV

Be1 Lu1 Os1 V1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.124617, 3.124617 ], [ 3.124617, 0, 3.124617 ], [ 3.124617, 3.124617, 0 ] ]

oqmd-2978657

[ [ 4.68693, 4.68693, 4.68693 ], [ 1.56231, 1.56231, 1.56231 ], [ 0, 0, 0 ], [ 3.12462, 3.12462, 3.12462 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.11721, 0, 0 ], [ 0, 5.11721, 0 ], [ 0, 0, 5.11721 ] ]

-27.0925

[ 0, 0, 0, 0 ]

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

1.88621

null

pbe

false

bff056c4b7905c6fc6a4057a6b8da4b6_216_Lu1Be1V1Os1

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

12

A3BCD

KScSe3Tb

K1 Sc1 Se3 Tb1

4

[ 1, 1, 1 ]

3

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

oqmd-7517822

[ [ 2.15596, 3.64956, 2.7883199999999997 ], [ 2.15596, -3.64956, 8.36495 ], [ 2.15596, -0.5067300000000001, 2.7883199999999997 ], [ 2.15596, 0.5067300000000002, 8.36495 ], [ 2.15596, -1.9067099999999997, 0.64609 ], [ 2.1559600000000003, -6.562750000000002, 2.7883199999999997 ], [ 2.15596, -1.9067099999999997, 4.930549999999999 ], [ 2.15596, 1.9067099999999992, 6.22272 ], [ 2.1559600000000003, 6.562750000000002, 8.36495 ], [ 2.15596, 1.9067099999999992, 10.50718 ], [ 0, 0, 0 ], [ 0, 0, 5.57663 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

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

-63.9047

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

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

0.146857

null

pbe

true

2c6c6605db2a0d521a883a658a06731f_63_K2Tb2Sc2Se6

[ "Rh", "Ti", "W" ]

3

ABC

RhTiW

Rh1 Ti1 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.999100248, 2.999100248 ], [ 2.999100248, 0, 2.999100248 ], [ 2.999100248, 2.999100248, 0 ] ]

oqmd-7341970

[ [ 0, 0, 0 ], [ 4.49865, 4.49865, 4.49865 ], [ 1.49955, 1.49955, 1.49955 ] ]

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

[ "Rh", "Ti", "W" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 12.30271833, 0, 0 ], [ 0, 12.30271833, 0 ], [ 0, 0, 12.30271833 ] ]

-27.0398

[ 0, 0.001, -0.001 ]

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

-0.002047

null

pbe

false

d9438d269a6f184ff9ac38f49710f01a_216_Ti1Rh1W1

[ "Be", "Ge", "O", "S" ]

8

ABCD

BeGeOS

Be1 Ge1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 3.693292, 0, 0 ], [ 0, 3.693292, 0 ], [ 0, 0, 8.130005 ] ]

oqmd-3426652

[ [ 2.769960000000001, 2.769960000000001, 2.447349999999999 ], [ 0.9233199999999993, 0.9233199999999993, 5.682660000000004 ], [ 2.769960000000001, 0.9233199999999993, 0 ], [ 0.9233199999999993, 2.769960000000001, 0 ], [ 2.769960000000001, 2.769960000000001, 3.9111899999999986 ], [ 0.9233199999999993, 0.9233199999999993, 4.218820000000004 ], [ 0.9233199999999993, 0.9233199999999993, 2.6474700000000015 ], [ 2.769960000000001, 2.769960000000001, 5.482529999999998 ] ]

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

[ "Be", "Be", "Ge", "Ge", "O", "O", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 23.10891, 0, 0 ], [ 0, 23.10891, 0 ], [ 0, 0, 22.13832 ] ]

-36.4747

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

[ [ 0, 0, 0.061775 ], [ 0, 0, -0.061775 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.052529 ], [ 0, 0, 0.052529 ], [ 0, 0, -0.030613 ], [ 0, 0, 0.030613 ] ]

null

pbe

false

03e973cd3798949cf9128029f036720f_129_Be2Ge2S2O2

[ "Mn", "Pt" ]

8

A5B3

Mn3Pt5

Mn3 Pt5

2

[ 1, 1, 1 ]

3

[ [ 3.757049973, -4.019920299, 0 ], [ 3.757049973, 4.019920299, 0 ], [ 0, 0, 4.003607561 ] ]

oqmd-7735944

[ [ 0, 0, 0 ], [ 3.75705, -1.84737, 2.0018 ], [ 3.75705, 1.84737, 2.0018 ], [ 1.8785224233880464, -2.009957407054239, 0 ], [ 1.8785224233880464, 2.009957407054239, 0 ], [ 3.75705, 2.1220764276798823e-16, 0 ], [ 1.7159500000000003, -4.987405919621986e-17, 2.0018 ], [ 5.798150000000001, 1.3956373924910811e-16, 2.0018 ] ]

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

[ "Mn", "Mn", "Mn", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.375, 0.625 ]

[ [ 8.79315848, 0, 0 ], [ 0, 9.75374956, 0 ], [ 0, 0, 11.67424155 ] ]

-60.2635

[ 3.761, 3.802, 3.802, 0.267, 0.317, 0.226, 0.265, 0.265 ]

[ [ 0, 0, 0 ], [ 0, -0.021149, 0 ], [ 0, 0.021149, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.006121, 0, 0 ], [ -0.006121, 0, 0 ] ]

13.1276

null

pbe

false

8efc11324b1f2ba04ed4fbaebb0038d7_65_Mn3Pt5

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

6

ABC

CdCsSb

Cd1 Cs1 Sb1

3

[ 1, 1, 1 ]

3

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

oqmd-5365939

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

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

-14.2076

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

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

null

pbe

true

29a03da79828624ca16f798ae265a7c7_129_Cs2Cd2Sb2

[ "Dy", "Er", "Hg" ]

8

A3B3C2

Dy2Er3Hg3

Dy2 Er3 Hg3

3

[ 1, 1, 1 ]

3

[ [ 6.926449929, 0, 0 ], [ -3.463224965, 5.998481597, 0 ], [ 0, 0, 5.170745494 ] ]

oqmd-6783817

[ [ 0, 0, 0 ], [ -2.3817557989095863e-16, 3.998990000000001, 2.58537 ], [ 3.4632200000000006, 0.04264, 0 ], [ 1.7685400000000002, 2.9779199999999997, 0 ], [ 5.157910000000001, 2.9779199999999997, 0 ], [ 1.7636400000000003, 1.01824, 2.58537 ], [ 5.16281, 1.01824, 2.58537 ], [ 3.4632200000000006, 3.962, 2.58537 ] ]

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

[ "Dy", "Dy", "Er", "Er", "Er", "Hg", "Hg", "Hg" ]

2024-11-01 00:00:00

[ 0.25, 0.375, 0.375 ]

[ [ 6.93602661, 0, 0 ], [ 0, 6.93602661, 0 ], [ 0, 0, 7.20226395 ] ]

-24.9894

[ 0.04, 0.039, 0.039, 0.035, 0.042, 0.002, 0.003, 0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.024108, 0 ], [ -0.020878, 0.012054, 0 ], [ 0.020878, 0.012054, 0 ], [ 0.003237, 0.001869, 0 ], [ -0.003237, 0.001869, 0 ], [ 0, -0.003738, 0 ] ]

0.287194

null

pbe

true

d73a1953dff1aa04e6141c487cd19762_187_Dy2Er3Hg3

[ "Hg", "K", "P" ]

9

ABC

HgKP

Hg1 K1 P1

3

[ 1, 1, 1 ]

3

[ [ 7.274729982, 0, 0 ], [ -3.637364991, 6.30010097, 0 ], [ 0, 0, 4.944278465 ] ]

oqmd-8069230

[ [ 1.92619, 0, 0 ], [ -0.9630953045561792, 1.66813, 0 ], [ 2.6742700000000004, 4.63198, 0 ], [ 4.18026, 0, 2.47214 ], [ 1.5472400000000002, 2.67989, 2.47214 ], [ -2.0901292180509468, 3.62021, 2.47214 ], [ 3.63736, 2.10003, 0 ], [ 1.4990776685073502e-16, 4.20007, 0 ], [ 0, 0, 2.47214 ] ]

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

[ "Hg", "Hg", "Hg", "K", "K", "K", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.67248687, 0, 0 ], [ 0, 2.67248687, 0 ], [ 0, 0, 3.59858886 ] ]

-21.0793

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

[ [ -0.003588, 0, 0 ], [ 0.001794, -0.003107, 0 ], [ 0.001794, 0.003107, 0 ], [ -0.036649, 0, 0 ], [ 0.018324, 0.031739, 0 ], [ 0.018324, -0.031739, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

21337834bea371400d371833f6639b9f_189_K3Hg3P3

[ "Gd", "Ir", "Ni", "Sn" ]

9

A3B3C2D

Gd3Ir2NiSn3

Gd3 Ir2 Ni1 Sn3

4

[ 1, 1, 1 ]

3

[ [ 7.478163839, 0, 0 ], [ -3.73908192, 6.476279858, 0 ], [ 0, 0, 3.932955253 ] ]

oqmd-6086822

[ [ 3.06545, 0, 0 ], [ -1.5327264008947028, 2.654759999999999, 0 ], [ 2.20636, 3.82152, 0 ], [ 3.73908, 2.15876, 1.96648 ], [ -1.9631547112131966e-16, 4.31752, 1.96648 ], [ 0, 0, 0 ], [ 5.59947, 0, 1.96648 ], [ 0.93935, 1.6269999999999998, 1.96648 ], [ -2.7997331138523505, 4.849279999999999, 1.96648 ] ]

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

[ "Gd", "Gd", "Gd", "Ir", "Ir", "Ni", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.2222222222222222, 0.1111111111111111, 0.3333333333333333 ]

[ [ 4.9724475, 0, 0 ], [ 0, 4.9724475, 0 ], [ 0, 0, 2.11067886 ] ]

-56.3228

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

[ [ -0.012628, 0, 0 ], [ 0.006314, -0.010936, 0 ], [ 0.006314, 0.010936, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.012355, 0, 0 ], [ -0.006178, -0.0107, 0 ], [ -0.006178, 0.0107, 0 ] ]

-0.003249

null

pbe

true

fa566564f21e9fa7bb63089e166fed23_189_Gd3Ni1Sn3Ir2

[ "Gd", "Tb" ]

2

AB

GdTb

Gd1 Tb1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.480808, 3.480808 ], [ 3.480808, 0, 3.480808 ], [ 3.480808, 3.480808, 0 ] ]

oqmd-4128153

[ [ 0, 0, 0 ], [ 1.7404099999999971, 1.7404099999999971, 1.7404099999999971 ] ]

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

[ "Gd", "Tb" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 2.60515, 0, 0 ], [ 0, 2.60515, 0 ], [ 0, 0, 2.60515 ] ]

-5.53206

[ 0.01, 0.01 ]

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

0.035505

null

pbe

true

a0093d366ad2991c3e55c414378c07a8_216_Tb1Gd1

[ "Ba", "Cr", "Sn" ]

7

A3B2C2

Ba3Cr2Sn2

Ba3 Cr2 Sn2

3

[ 1, 1, 1 ]

3

[ [ -2.441994915, 2.550686767, 10.318407615 ], [ 2.441994915, -2.550686767, 10.318407615 ], [ 2.441994915, 2.550686767, -10.318407615 ] ]

oqmd-5861107

[ [ 5.627635388173772e-17, -1.1000744500636399e-16, 10.318410000000002 ], [ 2.1496041921888132e-16, 2.55069, 3.8120500000000006 ], [ 2.44199, 2.297031511780375e-16, 6.506359999999999 ], [ -1.1634042803547812e-17, -9.446078975155845e-18, 1.4572300000000002 ], [ 8.966248195016151e-19, 5.451599770508281e-17, 19.17959 ], [ -2.2912879063118133e-16, 2.55069, 7.539629999999999 ], [ 2.44199, 2.297031511780375e-16, 2.77878 ] ]

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

[ "Ba", "Ba", "Ba", "Cr", "Cr", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.42857142857142855, 0.2857142857142857, 0.2857142857142857 ]

[ [ 3.32596732, 0, 0 ], [ 0, 2.35427854, 0 ], [ 0, 0, 2.1875024 ] ]

-32.8497

[ 0.006, 0.009, 0.009, 3.929, 3.929, -0.139, -0.139 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.000959 ], [ 0, 0, 0.000959 ], [ 0, 0, 0.008782 ], [ 0, 0, -0.008782 ], [ 0, 0, 0.012337 ], [ 0, 0, -0.012337 ] ]

8.31393

null

pbe

false

223b114e99027e5b0519280473c9cdec_71_Ba3Cr2Sn2

[ "Fe", "Ge", "V" ]

6

ABC

FeGeV

Fe1 Ge1 V1

3

[ 1, 1, 1 ]

3

[ [ 4.289225767, 0, 0 ], [ -2.144612884, 3.714578477, 0 ], [ 0, 0, 4.971597849 ] ]

oqmd-6025150

[ [ 0, 0, 0 ], [ 0, 0, 2.4858 ], [ 1.905894086984805e-16, 2.47639, 1.2429 ], [ 2.14461, 1.23819, 3.7287 ], [ 2.14461, 1.23819, 1.2429 ], [ 1.905894086984805e-16, 2.47639, 3.7287 ] ]

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

[ "Fe", "Fe", "Ge", "Ge", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.95833074, 0, 0 ], [ 0, 7.95833074, 0 ], [ 0, 0, 4.98443001 ] ]

-44.1038

[ 2.174, 2.184, 0.007, 0.007, -0.151, -0.151 ]

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

4.0667

null

pbe

false

35dc3de798a8a083fd62a834f75e9861_194_V2Fe2Ge2

[ "Cu", "Ge", "Mo", "Os" ]

4

ABCD

CuGeMoOs

Cu1 Ge1 Mo1 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.060684, 3.060684 ], [ 3.060684, 0, 3.060684 ], [ 3.060684, 3.060684, 0 ] ]

oqmd-2622476

[ [ 4.591020000000002, 4.591020000000002, 4.591020000000002 ], [ 0, 0, 0 ], [ 3.0606899999999984, 3.0606899999999984, 3.0606899999999984 ], [ 1.530340000000001, 1.530340000000001, 1.530340000000001 ] ]

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

[ "Cu", "Ge", "Mo", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.14409, 0, 0 ], [ 0, 3.14409, 0 ], [ 0, 0, 3.14409 ] ]

-29.3998

[ 0, 0, 0, 0 ]

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

0.035581

null

pbe

true

99f25316e3c615eb745ffb32aed47c09_216_Cu1Ge1Mo1Os1

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

5

A2B2C

Al2NiPd2

Al2 Ni1 Pd2

3

[ 1, 1, 1 ]

3

[ [ -1.910443, 1.910443, 5.534645 ], [ 1.910443, -1.910443, 5.534645 ], [ 1.910443, 1.910443, -5.534645 ] ]

oqmd-4077645

[ [ -1.9078518026766777e-17, 1.9078518026766777e-17, 4.318109999999997 ], [ -9.194378443574888e-17, 9.194378443574888e-17, 6.751180000000003 ], [ 0, 0, 0 ], [ -2.034231697642062e-15, 1.910440000000001, 2.767330000000002 ], [ 1.910440000000001, -2.034231697642062e-15, 2.767330000000002 ] ]

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

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

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 4.41615, 0, 0 ], [ 0, 4.41615, 0 ], [ 0, 0, 15.05283 ] ]

-24.5023

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.026335 ], [ 0, 0, -0.026335 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.013331

null

pbe

true

0b097c2153d2c93967c067615fdf0462_139_Al2Ni1Pd2

[ "K", "O", "Rb", "Tl" ]

6

A2B2CD

KO2RbTl2

K1 O2 Rb1 Tl2

4

[ 1, 1, 1 ]

3

[ [ 6.528260211, -1.843612087, 0 ], [ 6.528260211, 1.843612087, 0 ], [ -1.900056318, 0, 6.080922481 ] ]

oqmd-6577021

[ [ 10.11263, -1.0163740543412695e-16, 3.98576 ], [ 9.43827, -3.1557914247114943e-19, 1.3213200000000005 ], [ 1.7760000000000002, -1.893823706836464e-17, 4.76452 ], [ 0.95692, 1.2437143397368194e-17, 2.07806 ], [ 4.466059999999999, 1.2880751293718437e-17, 0.91787 ], [ 6.719469999999999, 7.340332652478714e-17, 5.17525 ] ]

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

[ "K", "O", "O", "Rb", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ [ 17.53797931, 0, 0.79551206 ], [ 0, 15.75720034, 0 ], [ 0.79551206, 0, 16.24877374 ] ]

-22.3832

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

[ [ -0.010534, 0, -0.011128 ], [ -0.030163, 0, 0.016585 ], [ 0.027775, 0, -0.014605 ], [ 0.00713, 0, 0.012115 ], [ 0.00769, 0, 0.009141 ], [ -0.001898, 0, -0.012109 ] ]

null

pbe

false

74e6e06b7fc2e912ef3e1e6f7827d03b_8_K1Rb1Tl2O2

[ "Ga", "N", "Yb" ]

6

ABC

GaNYb

Ga1 N1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 3.522608822, 0, 0 ], [ 0, 3.522608822, 0 ], [ 0, 0, 7.442879063 ] ]

oqmd-7767918

[ [ 0, 1.7613000000000003, 0.62049 ], [ 1.7613000000000003, 0, 6.82239 ], [ 0, 1.7613000000000003, 2.47502 ], [ 1.7613000000000003, 0, 4.96786 ], [ 1.7613000000000003, 0, 2.61726 ], [ 0, 1.7613000000000003, 4.82562 ] ]

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

[ "Ga", "Ga", "N", "N", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 16.84334124, 0, 0 ], [ 0, 16.84334124, 0 ], [ 0, 0, 13.80009562 ] ]

-31.0211

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

[ [ 0, 0, -0.020077 ], [ 0, 0, 0.020077 ], [ 0, 0, -0.069252 ], [ 0, 0, 0.069252 ], [ 0, 0, -0.001987 ], [ 0, 0, 0.001987 ] ]

null

pbe

false

8dbcf3a514cc2a8e57982798bc518c88_129_Yb2Ga2N2

[ "N", "Na", "Nb", "P" ]

8

A4B2CD

N4Na2NbP

N4 Na2 Nb1 P1

4

[ 1, 1, 1 ]

3

[ [ -2.590087325, 2.590087325, 3.991424651 ], [ 2.590087325, -2.590087325, 3.991424651 ], [ 2.590087325, 2.590087325, -3.991424651 ] ]

oqmd-9101358

[ [ 1.84274, -1.1470700000000005, 2.91839 ], [ 1.44302, 0.7473499999999998, 1.07303 ], [ 1.1470700000000005, 1.84274, 5.064449999999999 ], [ 0.74735, 3.73715, -1.0730299999999997 ], [ 7.788205864298739e-17, -7.788205864298739e-17, 3.99142 ], [ -1.39696284402419e-16, 2.59009, 1.9957100000000003 ], [ 0, 0, 0 ], [ 2.59009, -1.39696284402419e-16, 1.9957100000000003 ] ]

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

[ "N", "N", "N", "N", "Na", "Na", "Nb", "P" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 27.37150928, -3.1e-7, 0 ], [ -3.1e-7, 27.37150928, 0 ], [ 0, 0, 30.51919427 ] ]

-56.7836

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

[ [ 0.12216, -0.012371, -0.01928 ], [ -0.012371, -0.12216, 0.01928 ], [ 0.012371, 0.12216, 0.01928 ], [ -0.12216, 0.012371, -0.01928 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.00034

null

pbe

true

cc0de0a79e01efdbaabbd4806c497495_82_Na2Nb1P1N4

[ "Au", "B", "Ba" ]

4

A2BC

AuB2Ba

Au1 B2 Ba1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.447567837, 3.447567837 ], [ 3.447567837, 0, 3.447567837 ], [ 3.447567837, 3.447567837, 0 ] ]

oqmd-7251084

[ [ 3.44757, 3.44757, 3.44757 ], [ 0, 0, 0 ], [ 1.72378, 1.72378, 1.72378 ], [ 5.17135, 5.17135, 5.17135 ] ]

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

[ "Au", "B", "B", "Ba" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 3.27791673, 0, 0 ], [ 0, 3.27791673, 0 ], [ 0, 0, 3.27791673 ] ]

-12.5948

[ 0, 0, 0, 0 ]

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

null

pbe

true

2fa44c1c91fd2431bdec6c9878164128_216_Ba1B2Au1

[ "Be", "Nb", "Rh" ]

10

A2B2C

Be2Nb2Rh

Be2 Nb2 Rh1

3

[ 1, 1, 1 ]

3

[ [ 6.144993836, 0, 0 ], [ 0, 6.144993836, 0 ], [ 0, 0, 3.509038799 ] ]

oqmd-5964909

[ [ 3.8408099999999994, 0.76831, 0 ], [ 0.76831, 2.3041900000000006, 0 ], [ 5.37668, 3.8408099999999994, 0 ], [ 2.3041900000000006, 5.37668, 0 ], [ 2.01525, 1.0572500000000002, 1.75452 ], [ 5.08775, 2.01525, 1.75452 ], [ 1.0572500000000002, 4.12975, 1.75452 ], [ 4.12975, 5.08775, 1.75452 ], [ 0, 0, 0 ], [ 3.0725, 3.0725, 0 ] ]

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

[ "Be", "Be", "Be", "Be", "Nb", "Nb", "Nb", "Nb", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 10.41568872, 0, 0 ], [ 0, 10.41568872, 0 ], [ 0, 0, 7.04838388 ] ]

-73.4976

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

[ [ -0.000305, -0.000305, 0 ], [ -0.000305, 0.000305, 0 ], [ 0.000305, -0.000305, 0 ], [ 0.000305, 0.000305, 0 ], [ -0.006509, 0.006509, 0 ], [ -0.006509, -0.006509, 0 ], [ 0.006509, 0.006509, 0 ], [ 0.006509, -0.006509, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.015349

null

pbe

false

0821dcb491b6b4c8b1a47adcb30db8a0_127_Be4Nb4Rh2

[ "Eu", "In", "Mn" ]

3

ABC

EuInMn

Eu1 In1 Mn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.44118, 3.44118 ], [ 3.44118, 0, 3.44118 ], [ 3.44118, 3.44118, 0 ] ]

oqmd-4270737

[ [ 1.72059, 1.72059, 1.72059 ], [ 5.161770000000001, 5.161770000000001, 5.161770000000001 ], [ 0, 0, 0 ] ]

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

[ "Eu", "In", "Mn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.25985, 0, 0 ], [ 0, 1.25985, 0 ], [ 0, 0, 1.25985 ] ]

-13.1782

[ 0.133, -0.128, 3.787 ]

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

3.90318

null

pbe

false

c6446c50f1dff8cb04270d3cbb2277be_216_Eu1Mn1In1

[ "Cr", "Nb", "Sn", "Ta" ]

4

ABCD

CrNbSnTa

Cr1 Nb1 Sn1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.272656, 3.272656 ], [ 3.272656, 0, 3.272656 ], [ 3.272656, 3.272656, 0 ] ]

oqmd-2548616

[ [ 4.908980000000001, 4.908980000000001, 4.908980000000001 ], [ 1.6363200000000009, 1.6363200000000009, 1.6363200000000009 ], [ 0, 0, 0 ], [ 3.2726599999999992, 3.2726599999999992, 3.2726599999999992 ] ]

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

[ "Cr", "Nb", "Sn", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.27607, 0, 0 ], [ 0, 6.27607, 0 ], [ 0, 0, 6.27607 ] ]

-34.7545

[ 0, 0, 0, 0 ]

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

2.06654

null

pbe

false

ee2f486cfbb0c48b1c0efd1424dd1fb9_216_Ta1Nb1Cr1Sn1

[ "Hf", "Mo", "N", "Pb" ]

24

A4B3C3D2

Hf2Mo4N3Pb3

Hf2 Mo4 N3 Pb3

4

[ 1, 1, 1 ]

3

[ [ 4.940695569, -2.857125283, 0 ], [ 4.940695569, 2.857125283, 0 ], [ -3.186820934, 0, 13.828037981 ] ]

oqmd-9188846

[ [ 4.01785, 0.5233100000000002, 1.11736 ], [ 4.2701400000000005, 0.52331, 5.79666 ], [ 2.42444, -0.5233100000000002, 8.03138 ], [ 2.6767199999999995, -0.52331, 12.71067 ], [ 0.8532099999999999, 0.29279000000000005, 1.0453 ], [ 7.565200000000001, 0.5894500000000004, 1.06542 ], [ 0.7227799999999994, 0.58945, 5.8486 ], [ 7.434770000000001, 0.2927900000000001, 5.86872 ], [ -0.7402, -0.29279, 7.95932 ], [ 5.971790000000001, -0.5894500000000005, 7.97944 ], [ -0.8706300000000005, -0.58945, 12.76262 ], [ 5.841360000000001, -0.2927900000000006, 12.78274 ], [ 2.470346608337666, 1.4285619613441205, 0 ], [ 5.71448, 1.32808, 0.01725 ], [ 2.5734999999999997, 1.32808, 6.89677 ], [ 0.8769362585125691, -1.4285621636423833, 6.914019999999999 ], [ 4.12107, -1.3280799999999997, 6.93127 ], [ 0.9800899999999996, -1.32808, 13.810790000000004 ], [ 5.857569999999999, -0.5365999999999999, 3.3949200000000004 ], [ 4.14399, 2.44501, 3.4570099999999995 ], [ 2.43041, -0.5366, 3.5191 ], [ 4.264160000000001, 0.5365999999999999, 10.30894 ], [ 2.55058, -2.44501, 10.37103 ], [ 0.8370000000000001, 0.5366, 10.43312 ] ]

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

[ "Hf", "Hf", "Hf", "Hf", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "N", "N", "N", "N", "N", "N", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.25, 0.25 ]

[ [ 11.77472108, 0, -1.1041492 ], [ 0, 12.25089574, 0 ], [ -1.1041492, 0, 11.32819562 ] ]

-203.558

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

[ [ -0.027031, 0.001363, -0.034537 ], [ 0.027031, 0.001363, 0.034537 ], [ -0.027031, -0.001363, -0.034537 ], [ 0.027031, -0.001363, 0.034537 ], [ -0.005227, -0.003355, -0.013535 ], [ 0.002069, 0.028582, 0.011227 ], [ -0.002069, 0.028582, -0.011227 ], [ 0.005227, -0.003355, 0.013535 ], [ -0.005227, 0.003355, -0.013535 ], [ 0.002069, -0.028582, 0.011227 ], [ -0.002069, -0.028582, -0.011227 ], [ 0.005227, 0.003355, 0.013535 ], [ 0, 0, 0 ], [ 0.012727, -0.01368, 0.018291 ], [ -0.012727, -0.01368, -0.018291 ], [ 0, 0, 0 ], [ 0.012727, 0.01368, 0.018291 ], [ -0.012727, 0.01368, -0.018291 ], [ 0.003102, -0.011563, -0.001601 ], [ 0, 0.002653, 0 ], [ -0.003102, -0.011563, 0.001601 ], [ 0.003102, 0.011563, -0.001601 ], [ 0, -0.002653, 0 ], [ -0.003102, 0.011563, 0.001601 ] ]

0.013273

null

pbe

true

bebd357edfb8b00583496d3393491a76_15_Hf4Mo8Pb6N6

[ "Mg", "Tl" ]

4

AB

MgTl

Mg1 Tl1

2

[ 1, 1, 1 ]

3

[ [ 2.321091, -4.020245, 0 ], [ 2.321091, 4.020245, 0 ], [ 0, 0, 7.551915 ] ]

oqmd-4137174

[ [ 2.3210899999999985, 1.3400799999999993, 3.771059999999999 ], [ 0, 0, 7.547009999999997 ], [ 0, 0, 2.836859999999998 ], [ 2.3210899999999985, 1.3400799999999993, 6.612820000000001 ] ]

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

[ "Mg", "Mg", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 14.36473, 0, 0 ], [ 0, 14.36471, 0 ], [ 0, 0, 10.98581 ] ]

-6.02434

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.028415 ], [ 0, 0, -0.028415 ], [ 0, 0, 0.028415 ], [ 0, 0, 0.028415 ] ]

null

pbe

false

cce7dd0bcf288211f961776c2d5bdbf0_186_Mg2Tl2

[ "Co", "Ti" ]

24

A3B

Co3Ti

Co3 Ti1

2

[ 1, 1, 1 ]

3

[ [ 4.73987009, 0, 0 ], [ -2.369935045, 4.104847908, 0 ], [ 0, 0, 15.166177439 ] ]

oqmd-6026330

[ [ 0, 0, 1.54508 ], [ -2.4301612185717745e-17, 2.73657, 1.98884 ], [ 2.3699400000000006, 1.36828, 2.50235 ], [ 2.3800423725546628e-17, 1.3024, 3.79154 ], [ -1.24203, 3.45365, 3.79154 ], [ 1.2420300000000002, 3.45365, 3.79154 ], [ 2.3699400000000006, 1.36828, 5.08074 ], [ -2.4301612185717745e-17, 2.73657, 5.59425 ], [ 0, 0, 6.038009999999999 ], [ 0, 0, 9.12817 ], [ 2.3699400000000006, 1.36828, 9.57193 ], [ -2.4301612185717745e-17, 2.73657, 10.085439999999998 ], [ 1.12791, 0.6512, 11.37463 ], [ 3.61196, 0.6512, 11.37463 ], [ 2.36994, 2.80245, 11.37463 ], [ -2.4301612185717745e-17, 2.73657, 12.66383 ], [ 2.3699400000000006, 1.36828, 13.17734 ], [ 0, 0, 13.6211 ], [ 2.36994, 0, 0 ], [ -1.1849652396570354, 2.05242, 0 ], [ 1.18497, 2.05242, 0 ], [ 2.36994, 0, 7.58309 ], [ -1.1849652396570354, 2.05242, 7.58309 ], [ 1.18497, 2.05242, 7.58309 ] ]

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

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

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 27.46006187, 0, 0 ], [ 0, 27.46006187, 0 ], [ 0, 0, 28.97951596 ] ]

-168.95

[ 1.43, 1.152, 1.665, 1.704, 1.886, 1.364, 1.665, 1.146, 1.434, 1.434, 1.146, 1.665, 1.364, 1.886, 1.704, 1.665, 1.152, 1.43, -0.183, -0.254, -0.138, -0.193, -0.261, -0.157 ]

[ [ 0, 0, 0.028943 ], [ 0, 0, -0.019959 ], [ 0, 0, 0.043081 ], [ 0, -0.023574, 0 ], [ -0.020416, 0.011787, 0 ], [ 0.020416, 0.011787, 0 ], [ 0, 0, -0.043081 ], [ 0, 0, 0.019959 ], [ 0, 0, -0.028943 ], [ 0, 0, 0.028943 ], [ 0, 0, -0.019959 ], [ 0, 0, 0.043081 ], [ -0.020416, -0.011787, 0 ], [ 0.020416, -0.011787, 0 ], [ 0, 0.023574, 0 ], [ 0, 0, -0.043081 ], [ 0, 0, 0.019959 ], [ 0, 0, -0.028943 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

25.2707

null

pbe

false

bf2ab148181de6614024761502b9462e_194_Ti6Co18

[ "Al", "As", "Eu" ]

5

A2B2C

Al2As2Eu

Al2 As2 Eu1

3

[ 1, 1, 1 ]

3

[ [ 4.480555388, 0, 0 ], [ -2.240277694, 3.880274789, 0 ], [ 0, 0, 6.595852846 ] ]

oqmd-8127530

[ [ 2.24028, 1.29342, 2.29681 ], [ 1.0281088978669481e-16, 2.58685, 4.29904 ], [ 1.0281088978669481e-16, 2.58685, 1.79059 ], [ 2.24028, 1.29342, 4.80526 ], [ 0, 0, 0 ] ]

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

[ "Al", "Al", "As", "As", "Eu" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 2.38453943, 0, 0 ], [ 0, 2.38453943, 0 ], [ 0, 0, -2.34669436 ] ]

-21.6

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

[ [ 0, 0, 0.024998 ], [ 0, 0, -0.024998 ], [ 0, 0, 0.046782 ], [ 0, 0, -0.046782 ], [ 0, 0, 0 ] ]

-0.024957

null

pbe

false

84e91d2c682065d3c1f9a42029224bfb_164_Eu1Al2As2

[ "B", "Hg", "Pd" ]

4

A2BC

BHg2Pd

B1 Hg2 Pd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.257125, 3.257125 ], [ 3.257125, 0, 3.257125 ], [ 3.257125, 3.257125, 0 ] ]

oqmd-2353664

[ [ 3.257119999999998, 3.257119999999998, 3.257119999999998 ], [ 0, 0, 0 ], [ 4.88569, 4.88569, 4.88569 ], [ 1.628559999999999, 1.628559999999999, 1.628559999999999 ] ]

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

[ "B", "Hg", "Hg", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 8.4118, 0, 0 ], [ 0, 8.4118, 0 ], [ 0, 0, 8.4118 ] ]

-8.86655

[ 0, 0, 0, 0 ]

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

null

pbe

true

2a6e613edae368f3bc0f39f115a2d036_216_Hg2B1Pd1

[ "Eu", "Hg", "Mn", "Se" ]

12

A3BCD

EuHgMnSe3

Eu1 Hg1 Mn1 Se3

4

[ 1, 1, 1 ]

3

[ [ 2.075978, -6.755219, 0 ], [ 2.075978, 6.755219, 0 ], [ 0, 0, 10.557738 ] ]

oqmd-4698752

[ [ 2.0759800000000017, -3.3084999999999996, 2.6394399999999987 ], [ 2.0759800000000017, 3.3084999999999996, 7.918310000000004 ], [ 2.0759799999999995, 5.09057608088501e-17, 0 ], [ 2.0759799999999995, 5.09057608088501e-17, 5.278870000000005 ], [ 2.0759800000000004, 6.369910000000002, 2.6394399999999987 ], [ 2.0759800000000004, -6.369910000000002, 7.918310000000004 ], [ 2.0759799999999995, 4.794120000000003, 0.6856900000000004 ], [ 2.0759799999999995, 1.153879999999999, 2.6394399999999987 ], [ 2.0759799999999995, 4.794120000000003, 4.593179999999995 ], [ 2.0759799999999995, -4.794120000000003, 5.964560000000004 ], [ 2.0759799999999995, -1.1538799999999994, 7.918310000000004 ], [ 2.0759799999999995, -4.794120000000003, 9.87205 ] ]

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

[ "Eu", "Eu", "Hg", "Hg", "Mn", "Mn", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 3.69123, 0, 0 ], [ 0, 3.18394, 0 ], [ 0, 0, 3.67998 ] ]

-53.0508

[ 0.066, 0.066, 0.027, 0.027, 4.143, 4.143, 0.067, 0.084, 0.067, 0.067, 0.084, 0.067 ]

[ [ 0, 0.022712, 0 ], [ 0, -0.022712, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.014942, 0 ], [ 0, 0.014942, 0 ], [ 0, 0.028556, 0.045364 ], [ 0, 0.030026, 0 ], [ 0, 0.028556, -0.045364 ], [ 0, -0.028556, 0.045364 ], [ 0, -0.030026, 0 ], [ 0, -0.028556, -0.045364 ] ]

9.99516

null

pbe

false

62e5672630b1efeec3aebad9acb92e2f_63_Eu2Mn2Hg2Se6

[ "Al", "Pt", "W" ]

3

ABC

AlPtW

Al1 Pt1 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.998452, 2.998452 ], [ 2.998452, 0, 2.998452 ], [ 2.998452, 2.998452, 0 ] ]

oqmd-2838823

[ [ 1.4992299999999985, 1.4992299999999985, 1.4992299999999985 ], [ 0, 0, 0 ], [ 4.497679999999999, 4.497679999999999, 4.497679999999999 ] ]

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

[ "Al", "Pt", "W" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.85466, 0, 0 ], [ 0, 7.85466, 0 ], [ 0, 0, 7.85466 ] ]

-22.9015

[ 0, 0, 0 ]

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

0.75374

null

pbe

true

270879cd57d775df4c69b80c6997a85c_216_Al1Pt1W1

[ "As", "Ba", "Si" ]

72

A4B4C

As4Ba4Si

As4 Ba4 Si1

3

[ 1, 1, 1 ]

3

[ [ 13.4688457, 0, 0 ], [ 0, 13.4688457, 0 ], [ 0, 0, 13.4688457 ] ]

oqmd-5858820

[ [ 8.24224, 4.6897, 1.3867299999999998 ], [ 5.22661, 8.77915, 1.3867299999999998 ], [ 12.06747, 1.40138, 1.40138 ], [ 1.40138, 12.06747, 1.40138 ], [ 5.34769, 2.04472, 1.50782 ], [ 8.12115, 11.424120000000002, 1.50782 ], [ 1.50782, 5.34769, 2.04472 ], [ 11.96103, 8.12115, 2.04472 ], [ 12.08212, 5.22661, 4.6897 ], [ 1.3867299999999998, 8.24224, 4.6897 ], [ 8.77915, 1.3867299999999998, 5.22661 ], [ 4.6897, 12.08212, 5.22661 ], [ 5.33304, 5.33304, 5.33304 ], [ 8.1358, 8.1358, 5.33304 ], [ 2.04472, 1.50782, 5.34769 ], [ 11.424120000000002, 11.96103, 5.34769 ], [ 11.424120000000002, 1.50782, 8.12115 ], [ 2.04472, 11.96103, 8.12115 ], [ 8.1358, 5.33304, 8.1358 ], [ 5.33304, 8.1358, 8.1358 ], [ 4.6897, 1.3867299999999998, 8.24224 ], [ 8.77915, 12.08212, 8.24224 ], [ 1.3867299999999998, 5.22661, 8.77915 ], [ 12.08212, 8.24224, 8.77915 ], [ 11.96103, 5.34769, 11.424120000000002 ], [ 1.50782, 8.12115, 11.424120000000002 ], [ 8.12115, 2.04472, 11.96103 ], [ 5.34769, 11.424120000000002, 11.96103 ], [ 1.40138, 1.40138, 12.06747 ], [ 12.06747, 12.06747, 12.06747 ], [ 5.22661, 4.6897, 12.08212 ], [ 8.24224, 8.77915, 12.08212 ], [ 11.69459, 4.79035, 1.2854699999999997 ], [ 1.7742600000000002, 8.6785, 1.2854699999999997 ], [ 8.6785, 1.2854699999999997, 1.7742600000000002 ], [ 4.79035, 12.18338, 1.7742600000000002 ], [ 4.96017, 5.448950000000001, 1.94407 ], [ 8.50868, 8.01989, 1.94407 ], [ 1.94534, 1.94534, 1.94534 ], [ 11.523510000000002, 11.523510000000002, 1.94534 ], [ 8.67976, 4.78908, 4.78908 ], [ 4.78908, 8.67976, 4.78908 ], [ 12.18338, 1.7742600000000002, 4.79035 ], [ 1.2854699999999997, 11.69459, 4.79035 ], [ 5.448950000000001, 1.94407, 4.96017 ], [ 8.01989, 11.52477, 4.96017 ], [ 1.94407, 4.96017, 5.448950000000001 ], [ 11.52477, 8.50868, 5.448950000000001 ], [ 11.52477, 4.96017, 8.01989 ], [ 1.94407, 8.50868, 8.01989 ], [ 8.01989, 1.94407, 8.50868 ], [ 5.448950000000001, 11.52477, 8.50868 ], [ 1.2854699999999997, 1.7742600000000002, 8.6785 ], [ 12.18338, 11.69459, 8.6785 ], [ 4.78908, 4.78908, 8.67976 ], [ 8.67976, 8.67976, 8.67976 ], [ 11.523510000000002, 1.94534, 11.523510000000002 ], [ 1.94534, 11.523510000000002, 11.523510000000002 ], [ 8.50868, 5.448950000000001, 11.52477 ], [ 4.96017, 8.01989, 11.52477 ], [ 4.79035, 1.2854699999999997, 11.69459 ], [ 8.6785, 12.18338, 11.69459 ], [ 1.7742600000000002, 4.79035, 12.18338 ], [ 11.69459, 8.6785, 12.18338 ], [ 0, 0, 0 ], [ 6.73442, 3.36721, 0 ], [ 6.73442, 10.10163, 0 ], [ 0, 6.73442, 3.36721 ], [ 3.36721, 0, 6.73442 ], [ 10.10163, 0, 6.73442 ], [ 6.73442, 6.73442, 6.73442 ], [ 0, 6.73442, 10.10163 ] ]

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

[ "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.4444444444444444, 0.4444444444444444, 0.1111111111111111 ]

[ [ 1.44897161, 0, 0 ], [ 0, 1.44897161, 0 ], [ 0, 0, 1.44897161 ] ]

-325.878

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

[ [ -0.011091, -0.005009, -0.007221 ], [ 0.011091, 0.005009, -0.007221 ], [ 0.010923, -0.010923, -0.010923 ], [ -0.010923, 0.010923, -0.010923 ], [ 0.007221, 0.005009, -0.011091 ], [ -0.007221, -0.005009, -0.011091 ], [ -0.011091, 0.007221, 0.005009 ], [ 0.011091, -0.007221, 0.005009 ], [ 0.007221, 0.011091, -0.005009 ], [ -0.007221, -0.011091, -0.005009 ], [ 0.005009, -0.007221, 0.011091 ], [ -0.005009, 0.007221, 0.011091 ], [ 0.010923, 0.010923, 0.010923 ], [ -0.010923, -0.010923, 0.010923 ], [ 0.005009, -0.011091, 0.007221 ], [ -0.005009, 0.011091, 0.007221 ], [ -0.005009, -0.011091, -0.007221 ], [ 0.005009, 0.011091, -0.007221 ], [ -0.010923, 0.010923, -0.010923 ], [ 0.010923, -0.010923, -0.010923 ], [ -0.005009, -0.007221, -0.011091 ], [ 0.005009, 0.007221, -0.011091 ], [ -0.007221, 0.011091, 0.005009 ], [ 0.007221, -0.011091, 0.005009 ], [ 0.011091, 0.007221, -0.005009 ], [ -0.011091, -0.007221, -0.005009 ], [ -0.007221, 0.005009, 0.011091 ], [ 0.007221, -0.005009, 0.011091 ], [ -0.010923, -0.010923, 0.010923 ], [ 0.010923, 0.010923, 0.010923 ], [ 0.011091, -0.005009, 0.007221 ], [ -0.011091, 0.005009, 0.007221 ], [ -0.004409, -0.005206, 0.000614 ], [ 0.004409, 0.005206, 0.000614 ], [ 0.005206, 0.000614, 0.004409 ], [ -0.005206, -0.000614, 0.004409 ], [ -0.004409, -0.000614, 0.005206 ], [ 0.004409, 0.000614, 0.005206 ], [ 0.002632, 0.002632, 0.002632 ], [ -0.002632, -0.002632, 0.002632 ], [ 0.002632, -0.002632, -0.002632 ], [ -0.002632, 0.002632, -0.002632 ], [ -0.000614, 0.004409, -0.005206 ], [ 0.000614, -0.004409, -0.005206 ], [ -0.000614, 0.005206, -0.004409 ], [ 0.000614, -0.005206, -0.004409 ], [ 0.005206, -0.004409, -0.000614 ], [ -0.005206, 0.004409, -0.000614 ], [ -0.005206, -0.004409, 0.000614 ], [ 0.005206, 0.004409, 0.000614 ], [ 0.000614, 0.005206, 0.004409 ], [ -0.000614, -0.005206, 0.004409 ], [ 0.000614, 0.004409, 0.005206 ], [ -0.000614, -0.004409, 0.005206 ], [ -0.002632, -0.002632, 0.002632 ], [ 0.002632, 0.002632, 0.002632 ], [ -0.002632, 0.002632, -0.002632 ], [ 0.002632, -0.002632, -0.002632 ], [ 0.004409, -0.000614, -0.005206 ], [ -0.004409, 0.000614, -0.005206 ], [ -0.005206, 0.000614, -0.004409 ], [ 0.005206, -0.000614, -0.004409 ], [ 0.004409, -0.005206, -0.000614 ], [ -0.004409, 0.005206, -0.000614 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

d4d716cb2544357b1180cc642147dcab_218_Ba32Si8As32

[ "Bi", "Pt", "Sc" ]

10

A2B2C

BiPt2Sc2

Bi1 Pt2 Sc2

3

[ 1, 1, 1 ]

3

[ [ 7.803366804, 0, 0 ], [ 0, 7.803366804, 0 ], [ 0, 0, 3.317259402 ] ]

oqmd-5967314

[ [ 0, 0, 0 ], [ 3.9016799999999994, 3.9016799999999994, 0 ], [ 4.91264, 1.01096, 0 ], [ 1.01096, 2.89073, 0 ], [ 6.79241, 4.91264, 0 ], [ 2.89073, 6.79241, 0 ], [ 2.6521199999999996, 1.24956, 1.6586299999999998 ], [ 6.55381, 2.6521199999999996, 1.6586299999999998 ], [ 1.24956, 5.15125, 1.6586299999999998 ], [ 5.15125, 6.55381, 1.6586299999999998 ] ]

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

[ "Bi", "Bi", "Pt", "Pt", "Pt", "Pt", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 5.31555034, 0, 0 ], [ 0, 5.31555034, 0 ], [ 0, 0, 4.36887792 ] ]

-67.6765

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.015568, -0.015568, 0 ], [ -0.015568, 0.015568, 0 ], [ 0.015568, -0.015568, 0 ], [ 0.015568, 0.015568, 0 ], [ -0.016151, 0.016151, 0 ], [ -0.016151, -0.016151, 0 ], [ 0.016151, 0.016151, 0 ], [ 0.016151, -0.016151, 0 ] ]

-0.022475

null

pbe

true

64c4968c7fa881d78dadaeeb272e2c0d_127_Sc4Bi2Pt4

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

11

A4B2C2D2E

Br2C2Cl2ISm4

Br2 C2 Cl2 I1 Sm4

5

[ 1, 1, 1 ]

3

[ [ 9.584911204, -1.950274854, 0 ], [ 9.584911204, 1.950274854, 0 ], [ -2.222704845, 0, 8.161861457 ] ]

oqmd-6131844

[ [ 2.4509200000000004, -1.4049656925540804e-17, 2.81421 ], [ 14.496200000000002, -1.7181443463994489e-18, 5.34765 ], [ 7.79707, 3.873900159919352e-17, 3.88813 ], [ 9.15005, -5.0366352721730203e-17, 4.273729999999999 ], [ 15.77754, 1.0570068523820048e-16, 1.30382 ], [ 1.1695800000000005, -1.044618404762509e-17, 6.858039999999999 ], [ 9.58491, -4.163973936882102e-17, 0 ], [ 18.459830000000004, -9.637842449594992e-17, 2.51372 ], [ 5.68705, -2.1193690262024865e-17, 3.2181299999999995 ], [ 11.26007, -1.0421626342262984e-16, 4.94373 ], [ -1.51271, -1.823790448343265e-19, 5.64814 ] ]

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

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

2024-11-01 00:00:00

[ 0.18181818181818185, 0.18181818181818185, 0.18181818181818185, 0.09090909090909093, 0.3636363636363637 ]

[ [ 2.3145874, 0, -0.27569756 ], [ 0, 2.80740121, 0 ], [ -0.27569756, 0, 2.83884075 ] ]

-61.1882

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

[ [ 0.010763, 0, -0.018398 ], [ -0.010763, 0, 0.018398 ], [ -0.046606, 0, -0.024044 ], [ 0.046606, 0, 0.024044 ], [ 0.001287, 0, -0.007871 ], [ -0.001287, 0, 0.007871 ], [ 0, 0, 0 ], [ 0.003912, 0, -0.024402 ], [ -0.004782, 0, 0.046418 ], [ 0.004782, 0, -0.046418 ], [ -0.003912, 0, 0.024402 ] ]

-0.006298

null

pbe

true

5e4f7f9ec1a91f4dcfa860be8c9784a3_12_Sm4C2I1Br2Cl2

[ "O", "Sn" ]

12

A2B

O2Sn

O2 Sn1

2

[ 1, 1, 1 ]

3

[ [ 4.463128, -4.463508, 0 ], [ -4.463128, 0, -4.463508 ], [ 4.463128, 4.463508, 0 ] ]

oqmd-2169823

[ [ -0.9875899999999992, 0.9875699999999992, -3.475940000000002 ], [ 3.4755400000000005, -0.9875699999999992, -0.9875699999999992 ], [ 0.9875899999999996, -0.9875699999999992, -3.475940000000002 ], [ 1.2439799999999996, 1.244179999999999, -1.2441799999999987 ], [ 5.45072, 0.9875699999999992, -0.9875699999999992 ], [ 1.2439799999999994, 3.219320000000002, -3.219320000000002 ], [ 3.2191500000000004, 3.219320000000002, -1.2441799999999987 ], [ 3.2191500000000004, 1.244179999999999, -3.219320000000002 ], [ -1.1157800000000002, -1.1158899999999996, -3.347640000000002 ], [ 5.5789100000000005, -1.1158899999999998, -1.1158899999999996 ], [ 1.1157800000000009, 1.1158899999999996, -3.347640000000002 ], [ 3.347340000000001, 1.1158900000000036, -1.1158899999999996 ] ]

[{"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"]}]

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

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 42.06148, 0.21573, 0 ], [ 0.21573, 41.76669, 0 ], [ 0, 0, 41.77344 ] ]

-72.9981

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

[ [ -0.034653, 0.034493, 0.03593 ], [ -0.034926, -0.034735, -0.033944 ], [ 0.034653, -0.034493, 0.03593 ], [ -0.035837, -0.035478, 0.035013 ], [ 0.034926, 0.034735, -0.033944 ], [ -0.035861, 0.035379, -0.035044 ], [ 0.035837, 0.035478, 0.035013 ], [ 0.035861, -0.035379, -0.035044 ], [ 0.000539, 0.001667, -0.001612 ], [ -0.000416, 0.001866, -0.000343 ], [ -0.000539, -0.001667, -0.001612 ], [ 0.000416, -0.001866, -0.000343 ] ]

null

pbe

false

dcc5747cfeaf71df00bbe26573406d5d_227_Sn4O8

[ "Ce", "Li", "Np" ]

3

ABC

CeLiNp

Ce1 Li1 Np1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.52222445, 3.52222445 ], [ 3.52222445, 0, 3.52222445 ], [ 3.52222445, 3.52222445, 0 ] ]

oqmd-6995825

[ [ 3.5222200000000004, 3.5222200000000004, 3.5222200000000004 ], [ 1.7611100000000002, 1.7611100000000002, 1.7611100000000002 ], [ 0, 0, 0 ] ]

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

[ "Ce", "Li", "Np" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.00494996, 0, 0 ], [ 0, 11.00494996, 0 ], [ 0, 0, 11.00494996 ] ]

-16.658

[ 0.398, 0.066, 4.452 ]

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

5.96411

null

pbe

false

371afbf1e25527945a4909cddf94e592_216_Li1Ce1Np1

[ "Gd", "Sn", "Y", "Zn" ]

12

A2B2CD

GdSn2YZn2

Gd1 Sn2 Y1 Zn2

4

[ 1, 1, 1 ]

3

[ [ 4.515008228, 0, 0 ], [ -2.257504114, 3.910111824, 0 ], [ 0, 0, 15.897961211 ] ]

oqmd-6154249

[ [ 0, 0, 0 ], [ 0, 0, 7.94898 ], [ 2.2575, 1.30337, 1.8137 ], [ 2.2575, 1.30337, 6.135279999999999 ], [ 1.0457542507196875e-16, 2.6067400000000003, 9.76268 ], [ 1.0457542507196875e-16, 2.6067400000000003, 14.08426 ], [ 0, 0, 3.97449 ], [ 0, 0, 11.92347 ], [ 1.0457542507196875e-16, 2.6067400000000003, 2.523029999999999 ], [ 1.0457542507196875e-16, 2.6067400000000003, 5.42595 ], [ 2.2575, 1.30337, 10.472009999999996 ], [ 2.2575, 1.30337, 13.37493 ] ]

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

[ "Gd", "Gd", "Sn", "Sn", "Sn", "Sn", "Y", "Y", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ [ 4.79562636, 0, 0 ], [ 0, 4.79562636, 0 ], [ 0, 0, 5.322559 ] ]

-50.6114

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.008097 ], [ 0, 0, -0.008097 ], [ 0, 0, 0.008097 ], [ 0, 0, -0.008097 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.068436 ], [ 0, 0, -0.068436 ], [ 0, 0, 0.068436 ], [ 0, 0, -0.068436 ] ]

0.002144

null

pbe

true

fa0c65b49c748e6bce1cdd4bd10459ae_194_Gd2Y2Zn4Sn4

[ "Al", "Fe", "Rh" ]

24

A2BC

AlFeRh2

Al1 Fe1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.24996, 0, 0.000001 ], [ 0, 6.002558, 0 ], [ 0.000002, 0, 12.750283 ] ]

oqmd-2995300

[ [ 0, 3.0012799999999973, 0 ], [ 2.124160000000001, 0, 2.1251400000000005 ], [ 4.249139999999998, 3.0012799999999973, 4.250009999999994 ], [ 2.1249800000000016, 0, 6.37514 ], [ 0.0008199999999999995, 3.0012799999999973, 8.500280000000002 ], [ 2.125799999999998, 0, 10.625149999999996 ], [ 0, 0, 0 ], [ 2.1241499999999984, 3.0012799999999973, 2.124950000000001 ], [ 4.24913, 0, 4.2501899999999955 ], [ 2.1249800000000016, 3.0012799999999973, 6.37514 ], [ 0.0008300000000000012, 0, 8.500090000000004 ], [ 2.1258100000000004, 3.0012799999999973, 10.625329999999998 ], [ 2.1249800000000763, 1.5001400000000005, 5.00000000000018e-7 ], [ 2.1249800000000763, 4.502420000000001, 5.00000000000018e-7 ], [ 4.249160000000002, 1.5011000000000012, 2.125089999999999 ], [ 4.249160000000002, 4.50146, 2.125089999999999 ], [ 2.1241800000000017, 1.500170000000002, 4.250059999999999 ], [ 2.1241800000000017, 4.502389999999998, 4.250059999999999 ], [ 9.99999764711142e-7, 1.5011300000000023, 6.375140000000237 ], [ 9.99999764711142e-7, 4.501429999999998, 6.375140000000237 ], [ 2.125780000000001, 1.500170000000002, 8.50022 ], [ 2.125780000000001, 4.502389999999998, 8.50022 ], [ 0.0007999999999999985, 1.5011000000000012, 10.62519 ], [ 0.0007999999999999985, 4.50146, 10.62519 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Al", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 14.33673, 0, -0.08692 ], [ 0, 11.53854, 0 ], [ -0.08692, 0, 13.85599 ] ]

-174.067

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

[ [ 0, 0, 0 ], [ 0.000508, 0, 0.003425 ], [ 0.000504, 0, -0.001676 ], [ 0, 0, 0 ], [ -0.000504, 0, 0.001676 ], [ -0.000508, 0, -0.003425 ], [ 0, 0, 0 ], [ 0.000348, 0, 0.00163 ], [ 0.000346, 0, -0.000625 ], [ 0, 0, 0 ], [ -0.000346, 0, 0.000625 ], [ -0.000348, 0, -0.00163 ], [ 0, 0.007656, 0 ], [ 0, -0.007656, 0 ], [ 0.00013, -0.006523, 0.001203 ], [ 0.00013, 0.006523, 0.001203 ], [ 0.000126, 0.006412, 0.002863 ], [ 0.000126, -0.006412, 0.002863 ], [ 0, -0.00742, 0 ], [ 0, 0.00742, 0 ], [ -0.000126, 0.006412, -0.002863 ], [ -0.000126, -0.006412, -0.002863 ], [ -0.00013, -0.006523, -0.001203 ], [ -0.00013, 0.006523, -0.001203 ] ]

25.7122

null

pbe

false

f49b0e6961ca22365d37091f86919d8c_225_Al6Fe6Rh12

[ "Lu", "Re", "Te" ]

3

ABC

LuReTe

Lu1 Re1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.253628, 3.253628 ], [ 3.253628, 0, 3.253628 ], [ 3.253628, 3.253628, 0 ] ]

oqmd-3689241

[ [ 1.6268099999999988, 1.6268099999999988, 1.6268099999999988 ], [ 0, 0, 0 ], [ 4.880440000000003, 4.880440000000003, 4.880440000000003 ] ]

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

[ "Lu", "Re", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.64648, 0, 0 ], [ 0, 2.64648, 0 ], [ 0, 0, 2.64648 ] ]

-19.4524

[ 0, 0, 0 ]

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

0.119701

null

pbe

true

a81df16aa7ed0426b615967a16233b99_216_Lu1Re1Te1

[ "Ba", "Pu", "Te" ]

3

ABC

BaPuTe

Ba1 Pu1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.938428084, 3.938428084 ], [ 3.938428084, 0, 3.938428084 ], [ 3.938428084, 3.938428084, 0 ] ]

oqmd-6945833

[ [ 3.93843, 3.93843, 3.93843 ], [ 0, 0, 0 ], [ 1.96921, 1.96921, 1.96921 ] ]

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

[ "Ba", "Pu", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.6208343, 0, 0 ], [ 0, 2.6208343, 0 ], [ 0, 0, 2.6208343 ] ]

-20.6732

[ 0.307, 6.08, -0.036 ]

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

7.94617

null

pbe

true

c500ab8b5db1dd0175c788aa39151d3c_216_Ba1Pu1Te1

[ "Ba", "S", "Si" ]

6

A4BC

BaS4Si

Ba1 S4 Si1

3

[ 1, 1, 1 ]

3

[ [ 5.197231024, -3.054060789, 0 ], [ 5.197231024, 3.054060789, 0 ], [ -5.099476802, 0, 5.205860426 ] ]

oqmd-6522348

[ [ 2.6474899999999995, -0.0009599999999999106, 2.60293 ], [ 3.64324, -1.42988, 0.00893 ], [ 5.21719, 1.42948, 1.55808 ], [ 0.07779000000000065, 1.4294800000000003, 3.64778 ], [ 1.6517500000000005, -1.4298799999999998, 5.19693 ], [ 5.19723, 0.0017600000000000105, 0 ] ]

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

[ "Ba", "S", "S", "S", "S", "Si" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 20.77983972, 0, -19.15102025 ], [ 0, 6.58033747, 0 ], [ -19.15102025, 0, 21.78718474 ] ]

-28.1674

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

[ [ 0, -0.002624, 0 ], [ 0.057981, 0.062332, 0.011156 ], [ -0.016946, -0.090435, -0.040683 ], [ 0.016946, -0.090435, 0.040683 ], [ -0.057981, 0.062332, -0.011156 ], [ 0, 0.05883, 0 ] ]

null

pbe

false

a0280bda3abda77c14551c4bb9be963e_23_Ba1Si1S4

[ "Cd", "N", "Ti" ]

16

A4B3C

CdN3Ti4

Cd1 N3 Ti4

3

[ 1, 1, 1 ]

3

[ [ 3.019781928, 0, 0 ], [ -1.509890964, 2.615207863, 0 ], [ 0, 0, 23.950876074 ] ]

oqmd-8530175

[ [ -2.6000506889325256e-17, 1.74347, 5.987720000000001 ], [ 1.50989, 0.87174, 17.96316 ], [ 0, 0, 0 ], [ 1.50989, 0.87174, 2.46105 ], [ 1.50989, 0.87174, 9.51439 ], [ 0, 0, 11.975440000000004 ], [ -2.6000506889325256e-17, 1.74347, 14.43649 ], [ -2.6000506889325256e-17, 1.74347, 21.489830000000005 ], [ -2.6000506889325256e-17, 1.74347, 1.23914 ], [ 0, 0, 3.55327 ], [ 0, 0, 8.42217 ], [ -2.6000506889325256e-17, 1.74347, 10.7363 ], [ 1.50989, 0.87174, 13.21458 ], [ 0, 0, 15.528710000000002 ], [ 0, 0, 20.39761 ], [ 1.50989, 0.87174, 22.71174 ] ]

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

[ "Cd", "Cd", "N", "N", "N", "N", "N", "N", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.125, 0.375, 0.5 ]

[ [ 30.93724978, 0, 0 ], [ 0, 30.93724978, 0 ], [ 0, 0, 32.07446688 ] ]

-135.184

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.055686 ], [ 0, 0, -0.055686 ], [ 0, 0, 0 ], [ 0, 0, 0.055686 ], [ 0, 0, -0.055686 ], [ 0, 0, -0.02984 ], [ 0, 0, -0.029598 ], [ 0, 0, 0.029598 ], [ 0, 0, 0.02984 ], [ 0, 0, -0.02984 ], [ 0, 0, -0.029598 ], [ 0, 0, 0.029598 ], [ 0, 0, 0.02984 ] ]

-0.020861

null

pbe

false

b8b0a3f7db4fb02265ed2026485f65fd_194_Ti8Cd2N6

[ "Ag", "Ba", "Ge", "O" ]

8

A4B2CD

Ag2BaGeO4

Ag2 Ba1 Ge1 O4

4

[ 1, 1, 1 ]

3

[ [ -2.979166536, 2.979166536, 3.516600681 ], [ 2.979166536, -2.979166536, 3.516600681 ], [ 2.979166536, 2.979166536, -3.516600681 ] ]

oqmd-7831434

[ [ 4.519130533492659e-17, 2.97917, 1.7583000000000002 ], [ 2.9791700000000003, -1.7685329959010472e-16, 1.7583000000000002 ], [ 0, 0, 0 ], [ 4.749015930128197e-17, -4.749015930128197e-17, 3.5166 ], [ -1.03896, 1.03896, 4.532590000000001 ], [ 1.03896, -1.03896, 4.532590000000001 ], [ 1.03896, 1.03896, 2.50061 ], [ 1.94021, 1.94021, -1.01599 ] ]

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

[ "Ag", "Ag", "Ba", "Ge", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.5 ]

[ [ 26.7886741, 0, 0 ], [ 0, 26.7886741, 0 ], [ 0, 0, 24.07699589 ] ]

-43.1868

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.004731, 0.004731, 0.01735 ], [ 0.004731, -0.004731, 0.01735 ], [ 0.004731, 0.004731, -0.01735 ], [ -0.004731, -0.004731, -0.01735 ] ]

null

pbe

true

4c8ab2d42c596cf3addf209a672558c7_121_Ba1Ag2Ge1O4

[ "Cu", "Ir", "V", "Zn" ]

4

ABCD

CuIrVZn

Cu1 Ir1 V1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.999074, 2.999074 ], [ 2.999074, 0, 2.999074 ], [ 2.999074, 2.999074, 0 ] ]

oqmd-2627053

[ [ 4.49861, 4.49861, 4.49861 ], [ 1.49954, 1.49954, 1.49954 ], [ 2.9990699999999997, 2.9990699999999997, 2.9990699999999997 ], [ 0, 0, 0 ] ]

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

[ "Cu", "Ir", "V", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 19.70119, 0, 0 ], [ 0, 19.70119, 0 ], [ 0, 0, 19.70119 ] ]

-23.4112

[ 0, 0, 0, 0 ]

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

0.952631

null

pbe

false

23b934b418fc0aa05079f2dca7a1a98f_216_V1Zn1Cu1Ir1

[ "Ge", "Sc", "Tb" ]

4

A2BC

Ge2ScTb

Ge2 Sc1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 3.180930851, 0, 0 ], [ 0, 2.845453549, 5.59953555 ], [ 0, -2.845453549, 5.59953555 ] ]

oqmd-6419324

[ [ 0, 5.248580332575155e-17, 4.42782 ], [ 0, 4.78129953660734e-17, 6.87543 ], [ 0, -9.058021187371971e-17, 9.49232 ], [ 0, -1.5288520517023005e-17, 1.6025900000000002 ] ]

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

[ "Ge", "Ge", "Sc", "Tb" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 5.96266322, 0, 0 ], [ 0, 5.68243625, 0 ], [ 0, 0, 6.56174152 ] ]

-19.9346

[ -0.001, 0.003, 0.227, 0.032 ]

[ [ 0, 0, 0.073197 ], [ 0, 0, 0.015992 ], [ 0, 0, -0.08022 ], [ 0, 0, -0.008969 ] ]

0.375055

null

pbe

true

adbbb1f0c0424019ff91d017472f0975_38_Tb1Sc1Ge2

[ "Al", "As", "C", "Nb" ]

8

A4B2CD

AlAsC2Nb4

Al1 As1 C2 Nb4

4

[ 1, 1, 1 ]

3

[ [ 3.237683959, 0, 0 ], [ -1.61884198, 2.803916558, 0 ], [ 0, 0, 12.953663305 ] ]

oqmd-6833865

[ [ 0, 0, 0 ], [ -4.3780066362799104e-17, 1.86928, 6.47683 ], [ 1.6188399999999998, 0.93464, 3.3517300000000003 ], [ 1.6188399999999998, 0.93464, 9.60193 ], [ -4.3780066362799104e-17, 1.86928, 2.18824 ], [ 0, 0, 4.56628 ], [ 0, 0, 8.38738 ], [ -4.3780066362799104e-17, 1.86928, 10.76542 ] ]

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

[ "Al", "As", "C", "C", "Nb", "Nb", "Nb", "Nb" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 4.47649099, 0, 0 ], [ 0, 4.47649099, 0 ], [ 0, 0, 3.57236517 ] ]

-71.6143

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.002325 ], [ 0, 0, 0.002325 ], [ 0, 0, -0.014347 ], [ 0, 0, 0.016645 ], [ 0, 0, -0.016645 ], [ 0, 0, 0.014347 ] ]

0.002495

null

pbe

true

dbd01ea9623304502fd7f9c2c90a8bec_187_Nb4Al1As1C2

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

10

A2BCD

AsN2OSc

As1 N2 O1 Sc1

4

[ 1, 1, 1 ]

3

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

oqmd-6011370

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

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

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

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

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

-72.3272

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

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

-0.000492

null

pbe

false

e5131cd9497b7c9378d1398124b88fb7_46_Sc2As2N4O2

[ "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-3265619

[ [ -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

[ "Cr", "In", "Lu", "Mn" ]

4

ABCD

CrInLuMn

Cr1 In1 Lu1 Mn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.431018, 3.431018 ], [ 3.431018, 0, 3.431018 ], [ 3.431018, 3.431018, 0 ] ]

oqmd-2860563

[ [ 3.4310200000000024, 3.4310200000000024, 3.4310200000000024 ], [ 0, 0, 0 ], [ 1.715499999999998, 1.715499999999998, 1.715499999999998 ], [ 5.146520000000001, 5.146520000000001, 5.146520000000001 ] ]

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

[ "Cr", "In", "Lu", "Mn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.21437, -0.00477, -0.00477 ], [ -0.00477, 7.21437, -0.00477 ], [ -0.00477, -0.00477, 7.21437 ] ]

-24.4714

[ 0, 0, 0, 0 ]

[ [ -0.000256, -0.000256, -0.000256 ], [ 0.000104, 0.000104, 0.000104 ], [ 0.000466, 0.000466, 0.000466 ], [ -0.000314, -0.000314, -0.000314 ] ]

7.80037

null

pbe

false

b1d623cae84b2540d9e4b3ce7fa8fe51_216_Lu1Mn1Cr1In1

[ "Li", "Np", "Sn" ]

3

ABC

LiNpSn

Li1 Np1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.296691, 3.296691 ], [ 3.296691, 0, 3.296691 ], [ 3.296691, 3.296691, 0 ] ]

oqmd-5078212

[ [ 0, 0, 0 ], [ 1.6483500000000015, 1.6483500000000015, 1.6483500000000015 ], [ 4.945039999999998, 4.945039999999998, 4.945039999999998 ] ]

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

[ "Li", "Np", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.69069349, 0, 0 ], [ 0, 2.69069349, 0 ], [ 0, 0, 2.69069349 ] ]

-18.0618

[ 0.014, 3.93, -0.126 ]

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

4.01484

null

pbe

true

bbb9195d71d8786c6ebf61543ef98dd9_216_Li1Np1Sn1

[ "Mg", "P", "Ru" ]

12

ABC

MgPRu

Mg1 P1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 6.516764505, 0, 0 ], [ 0, 3.914886565, 0 ], [ 0, 0, 6.979243835 ] ]

oqmd-7783802

[ [ 3.14695, 0.97872, 1.16082 ], [ 6.405330000000001, 0.97872, 2.3288000000000006 ], [ 0.11144, 2.93616, 4.65044 ], [ 3.3698200000000003, 2.93616, 5.81842 ], [ 5.16936, 2.93616, 0.9189500000000002 ], [ 1.9109799999999997, 2.93616, 2.57067 ], [ 4.60579, 0.97872, 4.408570000000001 ], [ 1.3474, 0.97872, 6.060290000000001 ], [ 0.99386, 2.93616, 0.34162000000000003 ], [ 4.25224, 2.93616, 3.148 ], [ 2.26453, 0.97872, 3.8312400000000006 ], [ 5.52291, 0.97872, 6.637620000000001 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "P", "P", "P", "P", "Ru", "Ru", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.30542354, 0, 0 ], [ 0, 5.64359239, 0 ], [ 0, 0, 5.64766498 ] ]

-72.1719

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

[ [ -0.003221, 0, 0.00213 ], [ -0.003221, 0, -0.00213 ], [ 0.003221, 0, 0.00213 ], [ 0.003221, 0, -0.00213 ], [ -0.024923, 0, 0.033584 ], [ -0.024923, 0, -0.033584 ], [ 0.024923, 0, 0.033584 ], [ 0.024923, 0, -0.033584 ], [ 0.016827, 0, -0.015484 ], [ 0.016827, 0, 0.015484 ], [ -0.016827, 0, -0.015484 ], [ -0.016827, 0, 0.015484 ] ]

-0.010433

null

pbe

false

41648f1f6f0224967c1ee516319e2677_62_Mg4P4Ru4

[ "Ag", "Cu", "Si", "Zr" ]

4

ABCD

AgCuSiZr

Ag1 Cu1 Si1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.20959, 3.20959 ], [ 3.20959, 0, 3.20959 ], [ 3.20959, 3.20959, 0 ] ]

oqmd-2631432

[ [ 3.20959, 3.20959, 3.20959 ], [ 4.814380000000001, 4.814380000000001, 4.814380000000001 ], [ 0, 0, 0 ], [ 1.6047999999999998, 1.6047999999999998, 1.6047999999999998 ] ]

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

[ "Ag", "Cu", "Si", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.81818, 0, 0 ], [ 0, 9.81818, 0 ], [ 0, 0, 9.81818 ] ]

-20.8237

[ 0, 0, 0, 0 ]

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

0.002244

null

pbe

true

091adc00d5b736d6ada468452ecab55b_216_Zr1Cu1Si1Ag1

[ "Ho", "N", "O", "Zn" ]

8

ABCD

HoNOZn

Ho1 N1 O1 Zn1

4

[ 1, 1, 1 ]

3

[ [ -1.842732, -3.191703, 0 ], [ 0, 0, 5.076083 ], [ -5.233898, 3.021792, 0 ] ]

oqmd-3304457

[ [ -1.6007678946059176, 0.9242036466467258, 2.369019999999999 ], [ -3.6331382393667377, 2.097593049503925, 4.90706 ], [ -1.704560849431796, 0.9841285287420972, 4.697239999999998 ], [ -3.5293377845420357, 2.0376638372828144, 2.159200000000002 ], [ -1.640350000000002, -1.1807400000000006, 1.9702299999999977 ], [ -5.436269999999999, 1.0108399999999989, 4.508269999999999 ], [ -1.9351100000000012, -1.0105799999999994, 4.94303 ], [ -5.1415299999999995, 0.84066, 2.404989999999999 ] ]

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

[ "Ho", "Ho", "N", "N", "O", "O", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 38.84883, 6.38268, 0 ], [ 6.38268, 46.21887, 0 ], [ 0, 0, 11.12158 ] ]

-51.2467

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

[ [ 0.014184, -0.008189, -0.010808 ], [ -0.014184, 0.008189, -0.010808 ], [ 0.04503, -0.025998, 0.017614 ], [ -0.04503, 0.025998, 0.017614 ], [ 0.025276, -0.014593, -0.000601 ], [ -0.025276, 0.014593, -0.000601 ], [ 0.013449, -0.007765, -0.006205 ], [ -0.013449, 0.007765, -0.006205 ] ]

0.000131

null

pbe

true

c9fd05357647da00195a339db1710375_26_Ho2Zn2N2O2

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

12

A3BCD

KSe3SmZn

K1 Se3 Sm1 Zn1

4

[ 1, 1, 1 ]

3

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

oqmd-5492385

[ [ 5.617930000000003, 1.0475100000000004, 2.7383199999999985 ], [ -0.07660000000000185, 3.142539999999999, 7.129929999999996 ], [ 7.867479999999995, 3.142539999999999, 1.5131700000000046 ], [ 3.230279999999997, 3.142539999999999, 1.5626799999999998 ], [ 1.069000000000003, 1.0475100000000004, 4.444980000000001 ], [ 4.472339999999996, 3.142539999999999, 5.42328 ], [ 2.311049999999998, 1.0475100000000004, 8.30558 ], [ -2.326140000000002, 1.0475100000000004, 8.355090000000006 ], [ 1.1954599999999995, 1.0475100000000004, 1.3376000000000046 ], [ 4.345869999999999, 3.142539999999999, 8.53065 ], [ 2.426050000000002, 3.142539999999999, 3.8658799999999993 ], [ 3.115290000000003, 1.0475100000000004, 6.002369999999996 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

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

-51.5589

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

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

0.001819

null

pbe

true

9e514405150bc2b9fa4a80fe992251bd_11_K2Sm2Zn2Se6

[ "Mo", "N", "O", "Sr" ]

20

A2BCD

MoN2OSr

Mo1 N2 O1 Sr1

4

[ 1, 1, 1 ]

3

[ [ 5.610411424, 0, 0 ], [ 0, 8.035325499, 0 ], [ 0, 0, 5.631935832 ] ]

oqmd-5962161

[ [ 2.80521, 0, 0 ], [ 2.80521, 4.01766, 0 ], [ 0, 0, 2.8159699999999996 ], [ 0, 4.01766, 2.8159699999999996 ], [ 4.20849, 4.13111, 1.4073399999999998 ], [ 4.20849, 7.92188, 1.4073399999999998 ], [ 1.40328, 4.13111, 1.4086299999999998 ], [ 1.40328, 7.92188, 1.4086299999999998 ], [ 4.20713, 0.11344999999999998, 4.22331 ], [ 4.20713, 3.90422, 4.22331 ], [ 1.40192, 0.11344999999999998, 4.224589999999999 ], [ 1.40192, 3.90422, 4.224589999999999 ], [ 2.80531, 2.00883, 0.17823 ], [ 0, 2.00883, 2.6377399999999995 ], [ 0, 6.026490000000001, 2.9942 ], [ 2.8051, 6.026490000000001, 5.453709999999999 ], [ 0, 2.00883, 0.02218 ], [ 2.80521, 2.00883, 2.79379 ], [ 2.80521, 6.026490000000001, 2.83815 ], [ 0, 6.026490000000001, 5.609759999999999 ] ]

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

[ "Mo", "Mo", "Mo", "Mo", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "Sr", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 32.35561114, 0, 0.20334054 ], [ 0, 36.02723471, 0 ], [ 0.20334054, 0, 34.20450992 ] ]

-158.909

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.001153, 0.016972, 0.000821 ], [ -0.001153, -0.016972, 0.000821 ], [ -0.001294, 0.015334, -0.00058 ], [ -0.001294, -0.015334, -0.00058 ], [ 0.001294, 0.015334, 0.00058 ], [ 0.001294, -0.015334, 0.00058 ], [ 0.001153, 0.016972, -0.000821 ], [ 0.001153, -0.016972, -0.000821 ], [ -0.000107, 0, 0.001005 ], [ 0.000162, 0, -0.001 ], [ -0.000162, 0, 0.001 ], [ 0.000107, 0, -0.001005 ], [ -0.001575, 0, -0.017152 ], [ -0.000419, 0, 0.017154 ], [ 0.000419, 0, -0.017154 ], [ 0.001575, 0, 0.017152 ] ]

0.002584

null

pbe

false

08f0af06fd9c45e11bad9e456810e645_74_Sr4Mo4N8O4

[ "B", "Si", "Yb" ]

6

A4BC

B4SiYb

B4 Si1 Yb1

3

[ 1, 1, 1 ]

3

[ [ -1.577588229, 2.551446528, 3.885568043 ], [ 1.577588229, -2.551446528, 3.885568043 ], [ 1.577588229, 2.551446528, -3.885568043 ] ]

oqmd-5800539

[ [ 6.401287631197252e-17, 1.66387, 1.83759 ], [ 1.57759, -0.8875800000000004, 2.0479800000000004 ], [ -1.9895151175092639e-16, 3.4390200000000006, 1.83759 ], [ 1.57759, 0.88758, 2.0479800000000004 ], [ 0, 0, 0 ], [ -2.3815148263466018e-17, -7.614370404791812e-17, 3.88557 ] ]

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

[ "B", "B", "B", "B", "Si", "Yb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 10.53062265, 0, 0 ], [ 0, 8.9362154, 0 ], [ 0, 0, 9.27388262 ] ]

-33.3635

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

[ [ 0, 0.010776, -0.016172 ], [ 0, 0.010776, 0.016172 ], [ 0, -0.010776, -0.016172 ], [ 0, -0.010776, 0.016172 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

e7d13462bd77ff8eb2cd3795c05558b9_71_Yb1Si1B4

[ "Br", "Er", "Rb" ]

20

A3BC

Br3ErRb

Br3 Er1 Rb1

3

[ 1, 1, 1 ]

3

[ [ 8.08621338, 0, 0 ], [ 0, 7.548445652, 0 ], [ 0, 0, 11.11143747 ] ]

oqmd-9016905

[ [ 5.75181, 5.33096, 0.22039000000000003 ], [ 1.7087, 5.99171, 0.22039000000000003 ], [ 4.07117, 0.33008, 2.74332 ], [ 0.02806, 3.4441400000000004, 2.74332 ], [ 5.75455, 5.33069, 5.26711 ], [ 1.71144, 5.991980000000001, 5.26711 ], [ 6.37751, 1.5567400000000002, 5.77611 ], [ 2.3344, 2.21749, 5.77611 ], [ 8.05815, 4.1043, 8.29904 ], [ 4.01504, 7.21837, 8.29904 ], [ 6.37477, 1.5564600000000002, 10.822830000000002 ], [ 2.33166, 2.21776, 10.822830000000002 ], [ 4.04311, 0, 5.5231 ], [ 0, 3.7741800000000008, 5.5231 ], [ 4.04311, 0, 11.07882 ], [ 0, 3.77427, 11.07882 ], [ 3.55884, 3.94319, 2.74434 ], [ 7.60195, 7.379480000000001, 2.74434 ], [ 0.48427, 0.16896, 8.30006 ], [ 4.52737, 3.60526, 8.30006 ] ]

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

[ "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Er", "Er", "Er", "Er", "Rb", "Rb", "Rb", "Rb" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 5.08268103, 0, 0 ], [ 0, 5.60224591, 0 ], [ 0, 0, 6.32404449 ] ]

-72.7187

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

[ [ 0.014945, 0.008258, -0.010911 ], [ 0.014945, -0.008258, -0.010911 ], [ 0.005161, -0.018932, 0.01363 ], [ 0.005161, 0.018932, 0.01363 ], [ 0.006496, 0.016673, 0.013695 ], [ 0.006496, -0.016673, 0.013695 ], [ -0.014945, 0.008258, -0.010911 ], [ -0.014945, -0.008258, -0.010911 ], [ -0.005161, -0.018932, 0.01363 ], [ -0.005161, 0.018932, 0.01363 ], [ -0.006496, 0.016673, 0.013695 ], [ -0.006496, -0.016673, 0.013695 ], [ 0.008246, -0.00046, -0.016247 ], [ 0.008246, 0.00046, -0.016247 ], [ -0.008246, 0.00046, -0.016247 ], [ -0.008246, -0.00046, -0.016247 ], [ 0.024883, -0.010774, -0.000167 ], [ 0.024883, 0.010774, -0.000167 ], [ -0.024883, -0.010774, -0.000167 ], [ -0.024883, 0.010774, -0.000167 ] ]

0.015013

null

pbe

true

92de88425e9d027ac5f630880c50a10e_62_Rb4Er4Br12

[ "C", "Lu", "S" ]

16

A4B3C

C3Lu4S

C3 Lu4 S1

3

[ 1, 1, 1 ]

3

[ [ 3.534337853, 0, 0 ], [ -1.767168927, 3.060826366, 0 ], [ 0, 0, 24.023117361 ] ]

oqmd-8550251

[ [ 0, 0, 0 ], [ 1.7671699999999997, 1.02028, 2.88393 ], [ 1.7671699999999997, 1.02028, 9.127629999999998 ], [ 0, 0, 12.011559999999998 ], [ 2.745142504305776e-16, 2.04055, 14.89549 ], [ 2.745142504305776e-16, 2.04055, 21.13919 ], [ 2.745142504305776e-16, 2.04055, 1.43843 ], [ 0, 0, 4.1462 ], [ 0, 0, 7.865359999999999 ], [ 2.745142504305776e-16, 2.04055, 10.57313 ], [ 1.7671699999999997, 1.02028, 13.449989999999998 ], [ 0, 0, 16.15776 ], [ 0, 0, 19.87692 ], [ 1.7671699999999997, 1.02028, 22.58469 ], [ 2.745142504305776e-16, 2.04055, 6.005779999999999 ], [ 1.7671699999999997, 1.02028, 18.01734 ] ]

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

[ "C", "C", "C", "C", "C", "C", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "S", "S" ]

2024-11-01 00:00:00

[ 0.375, 0.5, 0.125 ]

[ [ 7.06754386, 0, 0 ], [ 0, 7.06754386, 0 ], [ 0, 0, 4.27719886 ] ]

-110.8

[ 0.005, -0.001, -0.002, 0.005, -0.002, -0.001, 0.001, 0, 0, 0.001, 0.001, 0, 0, 0.001, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.05222 ], [ 0, 0, 0.05222 ], [ 0, 0, 0 ], [ 0, 0, -0.05222 ], [ 0, 0, 0.05222 ], [ 0, 0, 0.012365 ], [ 0, 0, 0.013382 ], [ 0, 0, -0.013382 ], [ 0, 0, -0.012365 ], [ 0, 0, 0.012365 ], [ 0, 0, 0.013382 ], [ 0, 0, -0.013382 ], [ 0, 0, -0.012365 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.013044

null

pbe

true

c6619d6e68602e6629c51e90adf96852_194_Lu8C6S2

[ "Ca", "Ge", "Li" ]

8

A2BC

CaGeLi2

Ca1 Ge1 Li2

3

[ 1, 1, 1 ]

3

[ [ 4.588588747, 0, 0 ], [ 0, 5.796574476, 0 ], [ 0, 0, 6.280058789 ] ]

oqmd-5488862

[ [ 0, 2.8982899999999994, 0.46158 ], [ 2.2942900000000015, 0, 5.81848 ], [ 0, 0, 1.625819999999998 ], [ 2.2942900000000015, 2.8982899999999994, 4.654239999999997 ], [ 2.2942900000000015, 1.30779, 2.498120000000003 ], [ 2.2942900000000015, 4.488789999999998, 2.498120000000003 ], [ 0, 1.5904999999999991, 3.7819399999999983 ], [ 0, 4.206070000000003, 3.7819399999999983 ] ]

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

[ "Ca", "Ca", "Ge", "Ge", "Li", "Li", "Li", "Li" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 3.86846049, 0, 0 ], [ 0, 3.73546188, 0 ], [ 0, 0, 2.92892162 ] ]

-24.4923

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

[ [ 0, 0, 0.008936 ], [ 0, 0, -0.008936 ], [ 0, 0, -0.000428 ], [ 0, 0, 0.000428 ], [ 0, -0.003827, -0.00254 ], [ 0, 0.003827, -0.00254 ], [ 0, 0.003827, 0.00254 ], [ 0, -0.003827, 0.00254 ] ]

null

pbe

false

9a939f6742b080b457d82ca5a5ead7c4_59_Li4Ca2Ge2

[ "Cl", "Se", "Tl" ]

32

A5B2C

ClSe2Tl5

Cl1 Se2 Tl5

3

[ 1, 1, 1 ]

3

[ [ 8.744533, 0, 0 ], [ 0, 8.744533, 0 ], [ 0, 0, 13.250753 ] ]

oqmd-2035147

[ [ 2.186130000000001, 2.186130000000001, 0.5876800000000003 ], [ 6.5584, 6.5584, 6.0377 ], [ 2.186130000000001, 2.186130000000001, 7.213049999999997 ], [ 6.5584, 6.5584, 12.663080000000006 ], [ 5.150719999999997, 0.7784499999999998, 3.312689999999997 ], [ 7.966089999999998, 3.5938100000000026, 3.312689999999997 ], [ 3.5938100000000026, 5.150719999999997, 3.312689999999997 ], [ 0.7784499999999998, 7.966089999999998, 3.312689999999997 ], [ 7.966089999999998, 0.7784499999999998, 9.938070000000003 ], [ 5.150719999999997, 3.5938100000000026, 9.938070000000003 ], [ 0.7784499999999998, 5.150719999999997, 9.938070000000003 ], [ 3.5938100000000026, 7.966089999999998, 9.938070000000003 ], [ 8.013359999999997, 1.090510000000003, 1.4160399999999975 ], [ 5.10344, 3.281760000000004, 1.4160399999999975 ], [ 1.090510000000003, 5.10344, 1.4160399999999975 ], [ 3.281760000000004, 8.013359999999997, 1.4160399999999975 ], [ 6.5584, 6.5584, 2.6987299999999985 ], [ 2.186130000000001, 2.186130000000001, 3.926649999999994 ], [ 7.654030000000002, 0.7311699999999998, 5.209329999999993 ], [ 5.462770000000004, 3.6410899999999993, 5.209329999999993 ], [ 0.7311699999999998, 5.462770000000004, 5.209329999999993 ], [ 3.6410899999999993, 7.654030000000002, 5.209329999999993 ], [ 5.10344, 1.090510000000003, 8.041420000000004 ], [ 8.013359999999997, 3.281760000000004, 8.041420000000004 ], [ 3.281760000000004, 5.10344, 8.041420000000004 ], [ 1.090510000000003, 8.013359999999997, 8.041420000000004 ], [ 6.5584, 6.5584, 9.324100000000003 ], [ 2.186130000000001, 2.186130000000001, 10.55203 ], [ 5.462770000000004, 0.7311699999999998, 11.83471 ], [ 7.654030000000002, 3.6410899999999993, 11.83471 ], [ 3.6410899999999993, 5.462770000000004, 11.83471 ], [ 0.7311699999999998, 7.654030000000002, 11.83471 ] ]

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

[ "Cl", "Cl", "Cl", "Cl", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.625 ]

[ [ 2.85132, 0, 0 ], [ 0, 2.85132, 0 ], [ 0, 0, 3.13567 ] ]

-99.5004

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

[ [ 0, 0, 0.008489 ], [ 0, 0, -0.008489 ], [ 0, 0, 0.008489 ], [ 0, 0, -0.008489 ], [ 0.006664, 0.006664, 0 ], [ -0.006664, -0.006664, 0 ], [ -0.006664, 0.006664, 0 ], [ 0.006664, -0.006664, 0 ], [ -0.006664, 0.006664, 0 ], [ 0.006664, -0.006664, 0 ], [ 0.006664, 0.006664, 0 ], [ -0.006664, -0.006664, 0 ], [ -0.004278, 0.003069, -0.018662 ], [ 0.004278, -0.003069, -0.018662 ], [ 0.003069, 0.004278, -0.018662 ], [ -0.003069, -0.004278, -0.018662 ], [ 0, 0, -0.005601 ], [ 0, 0, 0.005601 ], [ -0.003069, 0.004278, 0.018662 ], [ 0.003069, -0.004278, 0.018662 ], [ 0.004278, 0.003069, 0.018662 ], [ -0.004278, -0.003069, 0.018662 ], [ 0.004278, 0.003069, -0.018662 ], [ -0.004278, -0.003069, -0.018662 ], [ -0.003069, 0.004278, -0.018662 ], [ 0.003069, -0.004278, -0.018662 ], [ 0, 0, -0.005601 ], [ 0, 0, 0.005601 ], [ 0.003069, 0.004278, 0.018662 ], [ -0.003069, -0.004278, 0.018662 ], [ -0.004278, 0.003069, 0.018662 ], [ 0.004278, -0.003069, 0.018662 ] ]

null

pbe

false

11b0f1a3d9132288ce9524b61fb900d8_130_Tl20Se8Cl4

[ "Cs", "S", "Sn" ]

12

A3B2C

Cs2S3Sn

Cs2 S3 Sn1

3

[ 1, 1, 1 ]

3

[ [ 6.578369114, -4.551443351, 0 ], [ 6.578369114, 4.551443351, 0 ], [ -0.950195929, 0, 7.050159866 ] ]

oqmd-9439934

[ [ 8.453949999999999, -1.4109100000000003, 1.41069 ], [ 4.227689999999999, -1.4109100000000006, 2.11439 ], [ 7.978859999999998, 1.4109100000000003, 4.93577 ], [ 3.75259, 1.41091, 5.639469999999999 ], [ 11.466549999999998, 0.32771999999999973, 0.08737999999999999 ], [ 6.340819999999999, 1.4270299999999996, 1.76254 ], [ 1.21509, 0.32771999999999984, 3.4377 ], [ 10.99145, -0.3277199999999996, 3.612459999999999 ], [ 5.865719999999998, -1.4270299999999994, 5.2876199999999995 ], [ 0.7399999999999998, -0.32771999999999996, 6.9627799999999995 ], [ 6.34082, 3.812959999999999, 1.76254 ], [ 5.865719999999999, -3.812959999999999, 5.2876199999999995 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "S", "S", "S", "S", "S", "S", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 1.98060511, 0, 0.16806382 ], [ 0, 2.43205236, 0 ], [ 0.16806382, 0, 2.28329897 ] ]

-47.346

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

[ [ 0.000053, -0.002635, 0.015206 ], [ -0.000053, -0.002635, -0.015206 ], [ 0.000053, 0.002635, 0.015206 ], [ -0.000053, 0.002635, -0.015206 ], [ -0.037851, 0.006198, -0.007688 ], [ 0, -0.022068, 0 ], [ 0.037851, 0.006198, 0.007688 ], [ -0.037851, -0.006198, -0.007688 ], [ 0, 0.022068, 0 ], [ 0.037851, -0.006198, 0.007688 ], [ 0, -0.014277, 0 ], [ 0, 0.014277, 0 ] ]

null

pbe

false

1297d32ae6d0477df9fd1b7149ed6fc6_15_Cs4Sn2S6

[ "Bi", "Mo", "Ni", "Pt" ]

4

ABCD

BiMoNiPt

Bi1 Mo1 Ni1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.274764, 3.274764 ], [ 3.274764, 0, 3.274764 ], [ 3.274764, 3.274764, 0 ] ]

oqmd-3264881

[ [ 0, 0, 0 ], [ 3.274769999999998, 3.274769999999998, 3.274769999999998 ], [ 4.912140000000002, 4.912140000000002, 4.912140000000002 ], [ 1.6373800000000025, 1.6373800000000025, 1.6373800000000025 ] ]

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

[ "Bi", "Mo", "Ni", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.16857, 0, 0 ], [ 0, 5.16857, 0 ], [ 0, 0, 5.16857 ] ]

-24.8693

[ 0, 0, 0, 0 ]

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

2.23934

null

pbe

true

66a4a629c95048ae7bc5d7aedb8372cf_216_Ni1Bi1Mo1Pt1

[ "Li", "Mn", "S", "Sm" ]

24

A3BCD

LiMnS3Sm

Li1 Mn1 S3 Sm1

4

[ 1, 1, 1 ]

3

[ [ 11.409674796, 0, 0 ], [ 0, 3.988785228, 0 ], [ 0, 0, 11.0616373 ] ]

oqmd-5647910

[ [ 10.04986, 0.9971999999999984, 0.19314000000000023 ], [ 4.345019999999997, 0.9971999999999984, 5.33768 ], [ 7.064649999999999, 2.9915900000000017, 5.723960000000004 ], [ 1.3598099999999984, 2.9915900000000017, 10.8685 ], [ 2.9521500000000014, 0.9971999999999984, 2.343029999999999 ], [ 8.656979999999997, 0.9971999999999984, 3.1877900000000032 ], [ 2.752689999999999, 2.9915900000000017, 7.873850000000001 ], [ 8.45753, 2.9915900000000017, 8.718609999999995 ], [ 4.5930899999999975, 0.9971999999999984, 0.7355900000000005 ], [ 0.7600099999999995, 0.9971999999999984, 1.51672 ], [ 8.982389999999995, 2.9915900000000017, 1.8916800000000005 ], [ 3.2775500000000055, 2.9915900000000017, 3.639140000000002 ], [ 6.464839999999996, 0.9971999999999984, 4.014100000000003 ], [ 10.297920000000005, 0.9971999999999984, 4.795229999999999 ], [ 1.1117500000000005, 2.9915900000000017, 6.266410000000005 ], [ 4.9448300000000005, 2.9915900000000017, 7.047540000000002 ], [ 8.13212, 0.9971999999999984, 7.422500000000002 ], [ 2.427280000000001, 0.9971999999999984, 9.169960000000003 ], [ 10.64967, 2.9915900000000017, 9.544920000000005 ], [ 6.816590000000003, 2.9915900000000017, 10.326050000000002 ], [ 6.034460000000006, 2.9915900000000017, 1.990490000000003 ], [ 0.32962000000000047, 2.9915900000000017, 3.540329999999999 ], [ 11.080050000000002, 0.9971999999999984, 7.521310000000005 ], [ 5.375210000000001, 0.9971999999999984, 9.07115 ] ]

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

[ "Li", "Li", "Li", "Li", "Mn", "Mn", "Mn", "Mn", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sm", "Sm", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 9.6697602, 0, 0 ], [ 0, 7.89124837, 0 ], [ 0, 0, 7.18478305 ] ]

-144.419

[ 0.008, 0.008, 0.008, 0.008, 4.063, 4.064, 4.064, 4.063, 0.06, 0.058, 0.09, 0.09, 0.058, 0.06, 0.06, 0.058, 0.09, 0.09, 0.058, 0.06, 0.067, 0.067, 0.067, 0.067 ]

[ [ -0.002277, 0, 0.016797 ], [ -0.002277, 0, -0.016797 ], [ 0.002277, 0, 0.016797 ], [ 0.002277, 0, -0.016797 ], [ 0.002291, 0, 0.000811 ], [ 0.002291, 0, -0.000811 ], [ -0.002291, 0, 0.000811 ], [ -0.002291, 0, -0.000811 ], [ 0.008999, 0, 0.006977 ], [ 0.009801, 0, 0.009333 ], [ 0.013669, 0, 0.005773 ], [ 0.013669, 0, -0.005773 ], [ 0.009801, 0, -0.009333 ], [ 0.008999, 0, -0.006977 ], [ -0.008999, 0, 0.006977 ], [ -0.009801, 0, 0.009333 ], [ -0.013669, 0, 0.005773 ], [ -0.013669, 0, -0.005773 ], [ -0.009801, 0, -0.009333 ], [ -0.008999, 0, -0.006977 ], [ -0.009722, 0, 0.005908 ], [ -0.009722, 0, -0.005908 ], [ 0.009722, 0, 0.005908 ], [ 0.009722, 0, -0.005908 ] ]

19.9887

null

pbe

false

03d859f9d97826fa3b108a3a221cad95_62_Li4Sm4Mn4S12

[ "Al", "As", "Eu" ]

5

A2B2C

Al2As2Eu

Al2 As2 Eu1

3

[ 1, 1, 1 ]

3

[ [ 4.480555388, 0, 0 ], [ -2.240277694, 3.880274789, 0 ], [ 0, 0, 6.595852846 ] ]

oqmd-5895902

[ [ 2.24028, 1.29342, 2.29681 ], [ 1.0281088978669481e-16, 2.58685, 4.29904 ], [ 1.0281088978669481e-16, 2.58685, 1.79059 ], [ 2.24028, 1.29342, 4.80526 ], [ 0, 0, 0 ] ]

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

[ "Al", "Al", "As", "As", "Eu" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 2.38453943, 0, 0 ], [ 0, 2.38453943, 0 ], [ 0, 0, -2.34669436 ] ]

-21.6

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

[ [ 0, 0, 0.024998 ], [ 0, 0, -0.024998 ], [ 0, 0, 0.046782 ], [ 0, 0, -0.046782 ], [ 0, 0, 0 ] ]

-0.024957

null

pbe

false

84e91d2c682065d3c1f9a42029224bfb_164_Eu1Al2As2

[ "Be", "Ge", "O" ]

9

A5B2C2

Be2Ge2O5

Be2 Ge2 O5

3

[ 1, 1, 1 ]

3

[ [ 6.697121, 0, 0 ], [ 0, 3.395685, 0 ], [ 0, 0, 3.395685 ] ]

oqmd-2043868

[ [ 1.701600000000003, 1.6978400000000005, 1.6978400000000005 ], [ 4.99552, 1.6978400000000005, 1.6978400000000005 ], [ 0, 0, 0 ], [ 3.348559999999998, 0, 0 ], [ 1.2149399999999984, 1.6978400000000005, 0 ], [ 5.482179999999998, 1.6978400000000005, 0 ], [ 1.2149399999999984, 0, 1.6978400000000005 ], [ 5.482179999999998, 0, 1.6978400000000005 ], [ 3.348559999999998, 1.6978400000000005, 1.6978400000000005 ] ]

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

[ "Be", "Be", "Ge", "Ge", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.2222222222222222, 0.5555555555555556 ]

[ [ 49.39536, 0, 0 ], [ 0, 57.31519, 0 ], [ 0, 0, 57.31519 ] ]

-54.5242

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

[ [ -0.053813, 0, 0 ], [ 0.053813, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.033631, 0, 0 ], [ -0.033631, 0, 0 ], [ 0.033631, 0, 0 ], [ -0.033631, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

96e5d6511636f181e5ab60d701b2e793_123_Be2Ge2O5

[ "Be", "Mg", "Sb" ]

3

ABC

BeMgSb

Be1 Mg1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.237025933, 3.237025933 ], [ 3.237025933, 0, 3.237025933 ], [ 3.237025933, 3.237025933, 0 ] ]

oqmd-7370768

[ [ 0, 0, 0 ], [ 3.2370300000000003, 3.2370300000000003, 3.2370300000000003 ], [ 1.61851, 1.61851, 1.61851 ] ]

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

[ "Be", "Mg", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.37944329, 0, 0 ], [ 0, 1.37944329, 0 ], [ 0, 0, 1.37944329 ] ]

-8.26103

[ 0, 0, 0 ]

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

null

pbe

false

aa6cdfe5bb4c6b9a9b1dd5aa0ff70b96_216_Mg1Be1Sb1

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

4

A2BC

CuFePd2

Cu1 Fe1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.04286, 3.04286 ], [ 3.04286, 0, 3.04286 ], [ 3.04286, 3.04286, 0 ] ]

oqmd-3799817

[ [ 1.52143, 1.52143, 1.52143 ], [ 3.04286, 3.04286, 3.04286 ], [ 0, 0, 0 ], [ 4.56429, 4.56429, 4.56429 ] ]

[{"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 ]

[ [ 13.37935, 0, 0 ], [ 0, 13.37935, 0 ], [ 0, 0, 13.37935 ] ]

-22.1891

[ 0, 0, 0, 0 ]

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

3.51593

null

pbe

true

206e417c001c5b9206ed0d99e37b0f4a_216_Fe1Cu1Pd2

[ "Ag", "Ba", "Ge", "S", "Se" ]

8

A3B2CDE

Ag2BaGeS3Se

Ag2 Ba1 Ge1 S3 Se1

5

[ 1, 1, 1 ]

3

[ [ 4.167530301, -4.882179291, 0 ], [ 4.167530301, 4.882179291, 0 ], [ -4.118932473, 0, 4.938892845 ] ]

oqmd-6655536

[ [ 2.1403199999999996, -2.37058, 2.4867000000000004 ], [ 2.1403199999999996, 2.37058, 2.4867000000000004 ], [ 0.014960000000000008, -8.305986922533567e-20, 0.05215999999999999 ], [ 0.006059999999999376, -5.3762511248296506e-17, 4.879400000000001 ], [ 1.3154400000000004, 2.0917313558725134e-16, 3.0564 ], [ -1.2650099999999995, -1.8449299999999995, 4.92014 ], [ -1.2650099999999995, 1.84493, 4.92014 ], [ 5.49097, 4.1537513894289734e-16, 1.89282 ] ]

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

[ "Ag", "Ag", "Ba", "Ge", "S", "S", "S", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.375, 0.125 ]

[ [ 2.84132373, 0, 0.4072572 ], [ 0, 1.47136229, 0 ], [ 0.4072572, 0, 2.0871308 ] ]

-34.1087

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

[ [ 0.016838, -0.007727, -0.013652 ], [ 0.016838, 0.007727, -0.013652 ], [ -0.010652, 0, -0.010989 ], [ -0.009322, 0, -0.02527 ], [ -0.005035, 0, 0.000722 ], [ -0.007886, -0.001833, 0.00844 ], [ -0.007886, 0.001833, 0.00844 ], [ 0.007106, 0, 0.045961 ] ]

null

pbe

true

deec2a3e0bddff5156860871e7dd70d6_8_Ba1Ag2Ge1Se1S3

[ "Co", "Re" ]

13

A11B2

Co2Re11

Co2 Re11

2

[ 1, 1, 1 ]

3

[ [ 2.509402056, 1.448803952, 8.81853903 ], [ -2.509402056, 1.448803952, 8.81853903 ], [ 0, -2.897607905, 8.81853903 ] ]

oqmd-6009470

[ [ 8.056154977779306e-17, -5.039904074913902e-17, 12.0381 ], [ 4.75554026102563e-17, -4.6222327508059264e-17, 14.41752 ], [ 0, 0, 0 ], [ 1.22833, 0.7091700000000001, 6.701370000000001 ], [ -1.22833, 0.7091699999999999, 6.701370000000001 ], [ 8.188976160508072e-18, 5.0111689177397936e-17, 4.347650000000001 ], [ -2.5748276019497837e-17, 1.19757429976776e-16, 9.36184 ], [ 7.30744394075838e-17, 1.41835, 19.75425 ], [ 7.122654343740877e-18, -1.4183499999999998, 6.701370000000001 ], [ -3.990188194935446e-17, -5.552924761063111e-17, 17.09378 ], [ 1.6130038017473428e-16, 1.6142022587253699e-16, 22.10797 ], [ 1.22833, -0.7091699999999992, 19.75425 ], [ -1.22833, -0.7091699999999999, 19.75425 ] ]

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

[ "Co", "Co", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re" ]

2024-11-01 00:00:00

[ 0.15384615384615383, 0.8461538461538461 ]

[ [ 22.19808735, 0, 0 ], [ 0, 22.19808735, 0 ], [ 0, 0, 23.00432272 ] ]

-147.455

[ -0.841, -0.841, 0.004, 0.055, 0.044, 0.05, -0.006, 0.054, 0.054, -0.006, 0.05, 0.044, 0.055 ]

[ [ 0, 0, 0.008625 ], [ 0, 0, -0.008625 ], [ 0, 0, 0 ], [ -0.027716, -0.016002, 0.035808 ], [ 0.027716, -0.016002, 0.035808 ], [ 0, 0, -0.019406 ], [ 0, 0, 0.0023 ], [ 0, -0.032003, -0.035808 ], [ 0, 0.032003, 0.035808 ], [ 0, 0, -0.0023 ], [ 0, 0, 0.019406 ], [ -0.027716, 0.016002, -0.035808 ], [ 0.027716, 0.016002, -0.035808 ] ]

-1.21856

null

pbe

true

f5537dc907d4e0c6b5a8ebf45dc3787b_166_Co2Re11

[ "Nb", "Ni", "Pa" ]

3

ABC

NbNiPa

Nb1 Ni1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.13342903, 3.13342903 ], [ 3.13342903, 0, 3.13342903 ], [ 3.13342903, 3.13342903, 0 ] ]

oqmd-6948789

[ [ 3.13343, 3.13343, 3.13343 ], [ 0, 0, 0 ], [ 1.56671, 1.56671, 1.56671 ] ]

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

[ "Nb", "Ni", "Pa" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 17.13026583, 0, 0 ], [ 0, 17.13026583, 0 ], [ 0, 0, 17.13026583 ] ]

-22.9712

[ 0.121, 0.036, 0.055 ]

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

0.217691

null

pbe

true

30931d2f7046d49c65e1443e064f7b5c_216_Pa1Nb1Ni1

[ "Ag", "Er", "O", "Te" ]

16

ABCD

AgErOTe

Ag1 Er1 O1 Te1

4

[ 1, 1, 1 ]

3

[ [ 7.7359, 0, 0.307797 ], [ 0, 6.338613, 0 ], [ -0.553089, 0, 6.188802 ] ]

oqmd-3320980

[ [ 7.011550000000002, 1.8451100000000007, 0.31479000000000007 ], [ 0.44781, 5.014420000000003, 3.087410000000001 ], [ 6.734999999999998, 1.3241899999999982, 3.409189999999998 ], [ 0.1712600000000001, 4.493500000000001, 6.181810000000001 ], [ 3.0838100000000033, 0.06560999999999997, 1.645579999999997 ], [ 4.375549999999997, 3.234919999999997, 1.7566099999999971 ], [ 2.807259999999998, 3.103689999999998, 4.739979999999997 ], [ 4.099000000000002, 6.2730000000000015, 4.851020000000003 ], [ 4.055479999999999, 1.6628800000000024, 0.18624999999999992 ], [ 3.4038800000000036, 4.832189999999999, 3.2159499999999976 ], [ 3.7789300000000017, 1.5064300000000002, 3.280650000000002 ], [ 3.127329999999998, 4.67573, 6.310349999999998 ], [ 6.180559999999999, 5.829940000000002, 1.4987900000000018 ], [ 1.2788000000000033, 2.6606299999999994, 1.903409999999997 ], [ 5.904020000000003, 3.6779800000000025, 4.59319 ], [ 1.0022499999999974, 0.50867, 4.997810000000003 ] ]

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

[ "Ag", "Ag", "Ag", "Ag", "Er", "Er", "Er", "Er", "O", "O", "O", "O", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 118.10681, 0, 13.1397 ], [ 0, 13.43171, 0 ], [ 13.1397, 0, 15.60174 ] ]

-87.5377

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

[ [ 0.066924, -0.018949, 0.000909 ], [ -0.066924, -0.018949, -0.000909 ], [ 0.066924, 0.018949, 0.000909 ], [ -0.066924, 0.018949, -0.000909 ], [ -0.018153, -0.072208, 0.008956 ], [ 0.018153, -0.072208, -0.008956 ], [ -0.018153, 0.072208, 0.008956 ], [ 0.018153, 0.072208, -0.008956 ], [ -0.023729, -0.006519, 0.00364 ], [ 0.023729, -0.006519, -0.00364 ], [ -0.023729, 0.006519, 0.00364 ], [ 0.023729, 0.006519, -0.00364 ], [ -0.018783, 0.025891, 0.046088 ], [ 0.018783, 0.025891, -0.046088 ], [ -0.018783, -0.025891, 0.046088 ], [ 0.018783, -0.025891, -0.046088 ] ]

-0.000434

null

pbe

true

0a5d7d8311163023c789080f9abb8b5e_14_Er4Ag4Te4O4

[ "Ge", "Pm" ]

10

A3B2

Ge3Pm2

Ge3 Pm2

2

[ 1, 1, 1 ]

3

[ [ 7.398496477, 0, 0 ], [ 0, 7.398496477, 0 ], [ 0, 0, 4.314344941 ] ]

oqmd-9461273

[ [ 0, 0, 0 ], [ 4.598380000000001, 0.8991300000000001, 0 ], [ 0.8991300000000001, 2.80012, 0 ], [ 3.6992500000000006, 3.6992500000000006, 0 ], [ 6.49937, 4.598380000000001, 0 ], [ 2.80012, 6.49937, 0 ], [ 2.3640300000000005, 1.3352200000000003, 2.15717 ], [ 6.063280000000001, 2.3640300000000005, 2.15717 ], [ 1.3352200000000003, 5.03447, 2.15717 ], [ 5.03447, 6.063280000000001, 2.15717 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Pm", "Pm", "Pm", "Pm" ]

2024-11-01 00:00:00

[ 0.6, 0.4 ]

[ [ 1.30856423, 0, 0 ], [ 0, 1.30856423, 0 ], [ 0, 0, 1.41990366 ] ]

-53.9255

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

[ [ 0, 0, 0 ], [ 0.021891, 0.021891, 0 ], [ 0.021891, -0.021891, 0 ], [ 0, 0, 0 ], [ -0.021891, 0.021891, 0 ], [ -0.021891, -0.021891, 0 ], [ 0.015694, -0.015694, 0 ], [ 0.015694, 0.015694, 0 ], [ -0.015694, -0.015694, 0 ], [ -0.015694, 0.015694, 0 ] ]

0.008223

null

pbe

true

1edd7eb19f8553f0f40a62299b486eac_127_Pm4Ge6

[ "Ti", "Zr" ]

12

AB

TiZr

Ti1 Zr1

2

[ 1, 1, 1 ]

3

[ [ 5.294529, 0.000091, 0 ], [ 0.000226, 9.499776, 0 ], [ 0, 0, 4.826524 ] ]

oqmd-2603605

[ [ 0.055139999999999925, 3.312849999999999, 0 ], [ 2.5545800000000005, 4.765940000000004, 0 ], [ 5.2018299999999975, 6.317339999999997, 0 ], [ 2.7027899999999976, 7.770339999999997, 0 ], [ 1.7509900000000012, 3.2903899999999977, 2.4132500000000014 ], [ 4.398309999999998, 7.792720000000004, 2.4132500000000014 ], [ 2.5583299999999984, 1.771130000000005, 0 ], [ 5.205669999999999, 9.311799999999998, 0 ], [ 4.583609999999999, 1.684350000000001, 2.4132500000000014 ], [ 4.381219999999997, 4.754890000000004, 2.4132500000000014 ], [ 1.7338999999999978, 6.328720000000002, 2.4132500000000014 ], [ 1.9365900000000005, 9.398620000000005, 2.4132500000000014 ] ]

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 5.62695, 0.00462, 0 ], [ 0.00462, 4.40299, 0 ], [ 0, 0, 4.29854 ] ]

-97.4131

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

[ [ 0.009401, -0.006231, 0 ], [ -0.008061, -0.030947, 0 ], [ -0.006068, 0.024581, 0 ], [ 0.00918, 0.007607, 0 ], [ -0.008943, 0.010324, 0 ], [ -0.003305, -0.011076, 0 ], [ 0.008132, 0.021785, 0 ], [ 0.010976, -0.017338, 0 ], [ -0.008886, 0.00569, 0 ], [ 0.00606, 0.00405, 0 ], [ 0.002793, -0.007511, 0 ], [ -0.011279, -0.000935, 0 ] ]

-0.009233

null

pbe

false

8946e70c13bd440921663207f8c40f88_26_Zr6Ti6

[ "As", "Na", "Pd" ]

8

A2BC

AsNa2Pd

As1 Na2 Pd1

3

[ 1, 1, 1 ]

3

[ [ 4.428930101, -3.467972378, 0 ], [ 4.428930101, 3.467972378, 0 ], [ 0, 0, 5.568461633 ] ]

oqmd-5506005

[ [ 4.4289299999999985, -1.4626799999999982, 1.392119999999999 ], [ 4.4289299999999985, 1.4626799999999982, 4.17635 ], [ 2.842159999999998, 1.0866699999999982, 1.392119999999999 ], [ 6.015699999999998, 1.0866699999999982, 1.392119999999999 ], [ 2.842159999999998, -1.0866699999999982, 4.17635 ], [ 6.015699999999998, -1.0866699999999982, 4.17635 ], [ 0, 0, 0 ], [ 0, 0, 2.7842300000000013 ] ]

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

[ "As", "As", "Na", "Na", "Na", "Na", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 12.21395992, 0, 0 ], [ 0, 11.48422689, 0 ], [ 0, 0, 10.60401217 ] ]

-28.3264

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

[ [ 0, 0.091655, 0 ], [ 0, -0.091655, 0 ], [ -0.01455, 0.000542, 0 ], [ 0.01455, 0.000542, 0 ], [ -0.01455, -0.000542, 0 ], [ 0.01455, -0.000542, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

0a3fec8ede7bd3c15f4099c2f41d2e4e_63_Na4As2Pd2

[ "B", "Sn", "Sr" ]

6

A4BC

B4SnSr

B4 Sn1 Sr1

3

[ 1, 1, 1 ]

3

[ [ -1.613115779, 2.727212555, 4.408454346 ], [ 1.613115779, -2.727212555, 4.408454346 ], [ 1.613115779, 2.727212555, -4.408454346 ] ]

oqmd-5832155

[ [ 5.780553899219551e-17, 1.7957599999999998, 2.1427 ], [ 1.6131200000000003, -0.9314500000000006, 2.2657500000000006 ], [ 2.712497274470536e-16, 3.658669999999999, 2.1426999999999987 ], [ 1.6131200000000003, 0.9314499999999994, 2.2657500000000006 ], [ 0, 0, 0 ], [ 2.0218226461955746e-17, 3.27428549455043e-18, 4.40845 ] ]

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

[ "B", "B", "B", "B", "Sn", "Sr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 11.08459254, 0, 0 ], [ 0, 13.76374456, 0 ], [ 0, 0, 14.00145796 ] ]

-30.9421

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

[ [ 0, -0.019522, -0.021691 ], [ 0, -0.019522, 0.021691 ], [ 0, 0.019522, -0.021691 ], [ 0, 0.019522, 0.021691 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

0bc5c4b3918ec203af18d0ad62ae2221_71_Sr1Sn1B4

[ "Cl", "Ho", "S" ]

14

A4B2C

Cl4Ho2S

Cl4 Ho2 S1

3

[ 1, 1, 1 ]

3

[ [ 7.602381856, -3.151172926, 0 ], [ 7.602381856, 3.151172926, 0 ], [ -0.932372741, 0, 6.744914206 ] ]

oqmd-5562836

[ [ 6.151620000000002, -0.6156799999999993, 0.53141 ], [ 11.725529999999996, -0.508169999999998, 1.2163499999999967 ], [ 3.013050000000003, -0.508170000000001, 2.1561000000000017 ], [ 8.58696, -0.6156799999999992, 2.841050000000003 ], [ 5.6854299999999975, 0.6156800000000026, 3.903860000000002 ], [ 11.259340000000003, 0.508170000000001, 4.588809999999997 ], [ 2.546860000000001, 0.508170000000001, 5.5285600000000015 ], [ 8.120769999999997, 0.6156799999999996, 6.213510000000003 ], [ 9.166480000000009, -1.858, 0.52024 ], [ 5.572089999999996, -1.8579999999999983, 2.852220000000003 ], [ 8.700300000000006, 1.8580000000000003, 3.892700000000003 ], [ 5.105910000000002, 1.8580000000000017, 6.224680000000003 ], [ 7.369290000000001, 2.76085, 1.6862299999999966 ], [ 6.903099999999999, -2.7608499999999996, 5.058690000000003 ] ]

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

[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Ho", "Ho", "Ho", "Ho", "S", "S" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

[ [ 5.4634055, 0, -0.28391401 ], [ 0, 5.29914768, 0 ], [ -0.28391401, 0, 6.33413636 ] ]

-71.8884

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

[ [ -0.018885, 0.024479, 0.010159 ], [ 0.025822, 0.011132, -0.000129 ], [ -0.025822, 0.011132, 0.000129 ], [ 0.018885, 0.024479, -0.010159 ], [ -0.018885, -0.024479, 0.010159 ], [ 0.025822, -0.011132, -0.000129 ], [ -0.025822, -0.011132, 0.000129 ], [ 0.018885, -0.024479, -0.010159 ], [ -0.006365, -0.033217, -0.0024 ], [ 0.006365, -0.033217, 0.0024 ], [ -0.006365, 0.033217, -0.0024 ], [ 0.006365, 0.033217, 0.0024 ], [ 0, -0.011581, 0 ], [ 0, 0.011581, 0 ] ]

0.002151

null

pbe

true

d9f188785dcd03fccee58e8a934a2ead_15_Ho4S2Cl8

[ "Dy", "Pd", "Tb" ]

8

A2BC

DyPd2Tb

Dy1 Pd2 Tb1

3

[ 1, 1, 1 ]

3

[ [ 4.480953428, 0, 0 ], [ 0, 5.703117449, 0 ], [ 0, 0, 6.908639401 ] ]

oqmd-6866598

[ [ 0, 0.62118, 2.20261 ], [ 0, 5.08194, 5.65693 ], [ 2.24048, 0.54178, 0.2936 ], [ 0, 3.40143, 3.16222 ], [ 2.24048, 5.16134, 3.74792 ], [ 0, 2.30169, 6.61654 ], [ 2.24048, 3.4731400000000003, 1.25022 ], [ 2.24048, 2.2299800000000003, 4.70454 ] ]

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

[ "Dy", "Dy", "Pd", "Pd", "Pd", "Pd", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 31.97355934, 0, 0 ], [ 0, 7.06421224, 0 ], [ 0, 0, 25.28464867 ] ]

-46.502

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

[ [ 0, -0.027494, -0.001939 ], [ 0, 0.027494, -0.001939 ], [ 0, -0.008298, 0.012686 ], [ 0, -0.004889, -0.013353 ], [ 0, 0.008298, 0.012686 ], [ 0, 0.004889, -0.013353 ], [ 0, -0.02656, 0.002606 ], [ 0, 0.02656, 0.002606 ] ]

-0.027421

null

pbe

true

83b671264f47cf2b0d91a6dc167b24d0_26_Tb2Dy2Pd4

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

3

ABC

GeSmZr

Ge1 Sm1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.491975, 3.491975 ], [ 3.491975, 0, 3.491975 ], [ 3.491975, 3.491975, 0 ] ]

oqmd-2928646

[ [ 1.7459900000000033, 1.7459900000000033, 1.7459900000000033 ], [ 0, 0, 0 ], [ 5.2379599999999975, 5.2379599999999975, 5.2379599999999975 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.87689, 0, 0 ], [ 0, 4.87689, 0 ], [ 0, 0, 4.87689 ] ]

-15.9582

[ 0, 0, 0 ]

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

2.87434

null

pbe

true

c01c69b70833403c2207a45b515be6fa_216_Sm1Zr1Ge1

[ "Mo", "Ru", "Ti" ]

4

A2BC

MoRu2Ti

Mo1 Ru2 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.099027147, 3.099027147 ], [ 3.099027147, 0, 3.099027147 ], [ 3.099027147, 3.099027147, 0 ] ]

oqmd-4847687

[ [ 0, 0, 0 ], [ 3.099029999999999, 3.099029999999999, 3.099029999999999 ], [ 4.6485400000000014, 4.6485400000000014, 4.6485400000000014 ], [ 1.549510000000002, 1.549510000000002, 1.549510000000002 ] ]

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

[ "Mo", "Ru", "Ru", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.94972077, 0, 0 ], [ 0, 4.94972077, 0 ], [ 0, 0, 4.94972077 ] ]

-37.1377

[ 0.017, 0.724, 0.805, -0.047 ]

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

1.51423

null

pbe

false

f52521fc9b9ee1a87f9fd724207f8110_216_Ti1Mo1Ru2

[ "Cr", "Cu", "O", "Sc" ]

8

A4B2CD

CrCu2O4Sc

Cr1 Cu2 O4 Sc1

4

[ 1, 1, 1 ]

3

[ [ 3.097034042, 0, 0 ], [ -1.548517021, 2.682110157, 0 ], [ 0, 0, 11.401877777 ] ]

oqmd-6825133

[ [ 0, 0, 0 ], [ -7.270618093475854e-17, 1.78807, 2.8031 ], [ 1.54852, 0.8940400000000001, 8.598780000000001 ], [ -7.270618093475854e-17, 1.78807, 0.97678 ], [ -7.270618093475854e-17, 1.78807, 4.62677 ], [ 1.54852, 0.8940400000000001, 6.77511 ], [ 1.54852, 0.8940400000000001, 10.425100000000002 ], [ 0, 0, 5.700940000000001 ] ]

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

[ "Cr", "Cu", "Cu", "O", "O", "O", "O", "Sc" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.5, 0.125 ]

[ [ 54.15917579, 0, 0 ], [ 0, 54.15917579, 0 ], [ 0, 0, 42.65638002 ] ]

-53.5482

[ 3.081, 0, 0, -0.068, 0.001, 0.001, -0.068, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.025561 ], [ 0, 0, 0.025561 ], [ 0, 0, -0.059105 ], [ 0, 0, 0.023471 ], [ 0, 0, -0.023471 ], [ 0, 0, 0.059105 ], [ 0, 0, 0 ] ]

2.99944

null

pbe

false

6662e10acdd9c11473ae2ba0012d8973_164_Sc1Cr1Cu2O4

[ "Cu", "Ga", "Li", "Pb" ]

8

A4B2CD

Cu2GaLi4Pb

Cu2 Ga1 Li4 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.335618817, 0, 0 ], [ 0, 4.335618817, 0 ], [ 0, 0, 6.337955447 ] ]

oqmd-9783135

[ [ 0, 2.16781, 1.7698799999999997 ], [ 2.16781, 0, 4.568079999999999 ], [ 0, 0, 3.1689799999999995 ], [ 0, 0, 0 ], [ 2.16781, 0, 1.74315 ], [ 2.16781, 2.16781, 3.1689799999999995 ], [ 0, 2.16781, 4.59481 ], [ 2.16781, 2.16781, 0 ] ]

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

[ "Cu", "Cu", "Ga", "Li", "Li", "Li", "Li", "Pb" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 10.88370133, 0, 0 ], [ 0, 10.88370133, 0 ], [ 0, 0, 10.14186964 ] ]

-23.6241

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

[ [ 0, 0, -0.027892 ], [ 0, 0, 0.027892 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.015819 ], [ 0, 0, 0 ], [ 0, 0, 0.015819 ], [ 0, 0, 0 ] ]

null

pbe

true

ef08b29ebdea0078b7d9cc9842c45d15_115_Li4Ga1Cu2Pb1

[ "Ag", "Sr", "Zn" ]

4

A2BC

AgSr2Zn

Ag1 Sr2 Zn1

3

[ 1, 1, 1 ]

3

[ [ 4.710945667, 0, 0 ], [ 0, 2.226083809, 6.013406637 ], [ 0, -2.226083809, 6.013406637 ] ]

oqmd-9337526

[ [ 0, -9.150848603847925e-18, 0.79263 ], [ 0, 1.625573012874915e-17, 4.29876 ], [ 2.35547, -3.7534870045242505e-17, 7.7361 ], [ 2.35547, -2.187524150040804e-16, 11.22612 ] ]

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

[ "Ag", "Sr", "Sr", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 3.24748425, 0, 0 ], [ 0, 7.08699291, 0 ], [ 0, 0, 4.33435963 ] ]

-8.53124

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.071904 ], [ 0, 0, 0.044088 ], [ 0, 0, -0.052024 ], [ 0, 0, 0.07984 ] ]

null

pbe

true

fc7e6b558cf5b5d21b8424c93c25d809_38_Sr2Zn1Ag1

[ "Ba", "Cd", "O" ]

6

A4BC

Ba4CdO

Ba4 Cd1 O1

3

[ 1, 1, 1 ]

3

[ [ 3.724196329, 0, 0 ], [ 0, 3.724196329, 0 ], [ 0, 0, 15.798943225 ] ]

oqmd-6540203

[ [ 1.8621, 1.8621, 2.41013 ], [ 0, 0, 6.2854600000000005 ], [ 0, 0, 9.51348 ], [ 1.8621, 1.8621, 13.38881 ], [ 0, 0, 0 ], [ 1.8621, 1.8621, 7.899469999999999 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Cd", "O" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 4.63200946, 0, 0 ], [ 0, 4.63200946, 0 ], [ 0, 0, 7.79824727 ] ]

-17.0829

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

[ [ 0, 0, 0.025787 ], [ 0, 0, 0.00871 ], [ 0, 0, -0.00871 ], [ 0, 0, -0.025787 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

45c26392ac40c407dd7c71fb0d4ad9bd_123_Ba4Cd1O1