Datasets:
LeMaterial
/
LeMat-BulkUnique

Dataset card Viewer Files Community
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[ "Ge", "Ir", "Mn", "Y" ]
4
ABCD
GeIrMnY
Ge1 Ir1 Mn1 Y1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.32674348, 3.32674348 ], [ 3.32674348, 0, 3.32674348 ], [ 3.32674348, 3.32674348, 0 ] ]
oqmd-6980119
[ [ 0, 0, 0 ], [ 3.32674, 3.32674, 3.32674 ], [ 4.99012, 4.99012, 4.99012 ], [ 1.66337, 1.66337, 1.66337 ] ]
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[ "Ge", "Ir", "Mn", "Y" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
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-29.8428
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4.56183
null
pbe
false
57b60383c42043a6942ea0f164e0bddb_216_Y1Mn1Ge1Ir1
[ "K", "Na", "Ni", "W" ]
4
ABCD
KNaNiW
K1 Na1 Ni1 W1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.628616, 3.628616 ], [ 3.628616, 0, 3.628616 ], [ 3.628616, 3.628616, 0 ] ]
oqmd-3141963
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[ "K", "Na", "Ni", "W" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
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-13.2442
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4.27468
null
pbe
true
e06ee2ff08e3d210b5b59a5da6851c54_216_K1Na1Ni1W1
[ "P", "Te" ]
12
A5B
P5Te
P5 Te1
2
[ 1, 1, 1 ]
3
[ [ 5.166120369, 0, 0 ], [ 0, 9.714814212, 0 ], [ -1.150383442, 0, 5.356601 ] ]
oqmd-5759449
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[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.8333333333333334, 0.16666666666666666 ]
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-58.1001
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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null
null
pbe
false
7b566bba8f3cdd87293b308d1679308f_11_Te2P10
[ "Pb", "Pd" ]
2
AB
PbPd
Pb1 Pd1
2
[ 1, 1, 1 ]
3
[ [ 0, 3.103279, 3.103279 ], [ 3.103279, 0, 3.103279 ], [ 3.103279, 3.103279, 0 ] ]
oqmd-4132701
[ [ 0, 0, 0 ], [ 1.551640000000002, 1.551640000000002, 1.551640000000002 ] ]
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[ "Pb", "Pd" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 14.00377, 0, 0 ], [ 0, 14.00377, 0 ], [ 0, 0, 14.00377 ] ]
-8.54339
[ 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
true
288d375a3a318aa2084a64c2e39fb71e_216_Pd1Pb1
[ "Mn", "Nd", "S", "Tl" ]
24
A3BCD
MnNdS3Tl
Mn1 Nd1 S3 Tl1
4
[ 1, 1, 1 ]
3
[ [ 8.19452632, 0, 0 ], [ 0, 4.288450902, 0 ], [ 0, 0, 16.079084224 ] ]
oqmd-7692822
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[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
[ "Mn", "Mn", "Mn", "Mn", "Nd", "Nd", "Nd", "Nd", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Tl", "Tl" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
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-139.827
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[ [ -0.00168, 0, -0.003833 ], [ -0.00168, 0, 0.003833 ], [ 0.00168, 0, -0.003833 ], [ 0.00168, 0, 0.003833 ], [ -0.009493, 0, 0.023084 ], [ -0.009493, 0, -0.023084 ], [ 0.009493, 0, 0.023084 ], [ 0.009493, 0, -0.023084 ], [ -0.013595, 0, 0.018084 ], [ -0.017377, 0, 0.011668 ], [ -0.031281, 0, 0.000488 ], [ -0.031281, 0, -0.000488 ], [ -0.017377, 0, -0.011668 ], [ -0.013595, 0, -0.018084 ], [ 0.013595, 0, 0.018084 ], [ 0.017377, 0, 0.011668 ], [ 0.031281, 0, 0.000488 ], [ 0.031281, 0, -0.000488 ], [ 0.017377, 0, -0.011668 ], [ 0.013595, 0, -0.018084 ], [ -0.012491, 0, -0.003658 ], [ -0.012491, 0, 0.003658 ], [ 0.012491, 0, -0.003658 ], [ 0.012491, 0, 0.003658 ] ]
20.0042
null
pbe
false
047a75856841761384d9049a43ad7f38_62_Nd4Mn4Tl4S12
[ "Br", "Pr" ]
6
A2B
Br2Pr
Br2 Pr1
2
[ 1, 1, 1 ]
3
[ [ 3.496409754, -2.029796265, 0 ], [ 3.496409754, 2.029796265, 0 ], [ 0, 0, 13.668394276 ] ]
oqmd-9072519
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[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]
[ "Br", "Br", "Br", "Br", "Pr", "Pr" ]
2024-11-01 00:00:00
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 6.54071069, 0, -0.00324114 ], [ 0, 6.83888132, 0 ], [ -0.00324114, 0, 16.41302844 ] ]
-26.1213
[ 0, 0, 0, 0, -0.001, 0 ]
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-0.003827
null
pbe
true
434e6ebd47a73637128b13a809060fc0_36_Pr2Br4
[ "Au", "Er", "Pt", "Tb", "Zn" ]
9
A3B2C2DE
AuErPt2Tb2Zn3
Au1 Er1 Pt2 Tb2 Zn3
5
[ 1, 1, 1 ]
3
[ [ 3.839803838, 0, 0 ], [ 0, 6.373264066, 3.688591122 ], [ 0, -6.373264066, 3.688591122 ] ]
oqmd-9903926
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[{"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": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Au", "Er", "Pt", "Pt", "Tb", "Tb", "Zn", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.1111111111111111, 0.1111111111111111, 0.2222222222222222, 0.2222222222222222, 0.3333333333333333 ]
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-40.966
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-0.012428
null
pbe
true
b68d9422f8e5b20943cdc3c4827d6cc1_38_Tb2Er1Zn3Pt2Au1
[ "Li", "O", "Sn" ]
18
A4B4C
Li4O4Sn
Li4 O4 Sn1
3
[ 1, 1, 1 ]
3
[ [ 4.094316, -3.600133, 0 ], [ 4.094316, 3.600133, 0 ], [ 0, 0, 6.414603 ] ]
oqmd-5281781
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[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"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"]}]
[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "O", "O", "O", "O", "O", "O", "O", "O", "Sn", "Sn" ]
2024-11-01 00:00:00
[ 0.4444444444444444, 0.4444444444444444, 0.1111111111111111 ]
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-96.314
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null
null
pbe
false
5ead37a7e0de52ad7d85e8f711ec4a27_63_Li8Sn2O8
[ "Ba", "Fe", "O" ]
64
A19B12C
BaFe12O19
Ba1 Fe12 O19
3
[ 1, 1, 1 ]
3
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oqmd-6916574
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[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ba", "Ba", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-11-01 00:00:00
[ 0.03125, 0.375, 0.59375 ]
[ [ 73.30033906, 0, 0 ], [ 0, 73.30033906, 0 ], [ 0, 0, 61.57932617 ] ]
-432.791
[ 0.003, 0.003, 4.331, 4.306, 4.302, 4.297, 4.299, 4.362, 4.27, 4.362, 4.302, 4.297, 4.299, 4.306, 4.331, 4.306, 4.299, 4.297, 4.302, 4.362, 4.27, 4.362, 4.299, 4.297, 4.302, 4.306, 0.343, 0.346, 0.334, 0.357, 0.366, 0.364, 0.371, 0.389, 0.355, 0.36, 0.341, 0.389, 0.366, 0.364, 0.371, 0.357, 0.343, 0.346, 0.334, 0.334, 0.346, 0.343, 0.357, 0.371, 0.364, 0.366, 0.389, 0.341, 0.36, 0.355, 0.389, 0.371, 0.364, 0.366, 0.357, 0.334, 0.346, 0.343 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.002175 ], [ -0.013211, -0.007627, -0.026098 ], [ 0.013211, -0.007627, -0.026098 ], [ 0, 0.015255, -0.026098 ], [ 0, 0, 0.007304 ], [ 0, 0, 0 ], [ 0, 0, -0.007304 ], [ -0.013211, -0.007627, 0.026098 ], [ 0.013211, -0.007627, 0.026098 ], [ 0, 0.015255, 0.026098 ], [ 0, 0, -0.002175 ], [ 0, 0, 0 ], [ 0, 0, 0.002175 ], [ 0, -0.015255, -0.026098 ], [ -0.013211, 0.007627, -0.026098 ], [ 0.013211, 0.007627, -0.026098 ], [ 0, 0, 0.007304 ], [ 0, 0, 0 ], [ 0, 0, -0.007304 ], [ 0, -0.015255, 0.026098 ], [ -0.013211, 0.007627, 0.026098 ], [ 0.013211, 0.007627, 0.026098 ], [ 0, 0, -0.002175 ], [ 0, -0.015383, 0.002456 ], [ -0.013322, 0.007691, 0.002456 ], [ 0.013322, 0.007691, 0.002456 ], [ 0, 0, 0.020936 ], [ 0, -0.010781, 0.007069 ], [ -0.009337, 0.00539, 0.007069 ], [ 0.009337, 0.00539, 0.007069 ], [ 0, 0, 0.008142 ], [ 0, 0.016585, 0 ], [ 0.014363, -0.008292, 0 ], [ -0.014363, -0.008292, 0 ], [ 0, 0, -0.008142 ], [ 0, -0.010781, -0.007069 ], [ -0.009337, 0.00539, -0.007069 ], [ 0.009337, 0.00539, -0.007069 ], [ 0, 0, -0.020936 ], [ 0, -0.015383, -0.002456 ], [ -0.013322, 0.007691, -0.002456 ], [ 0.013322, 0.007691, -0.002456 ], [ -0.013322, -0.007691, 0.002456 ], [ 0.013322, -0.007691, 0.002456 ], [ 0, 0.015383, 0.002456 ], [ 0, 0, 0.020936 ], [ -0.009337, -0.00539, 0.007069 ], [ 0.009337, -0.00539, 0.007069 ], [ 0, 0.010781, 0.007069 ], [ 0, 0, 0.008142 ], [ 0.014363, 0.008292, 0 ], [ -0.014363, 0.008292, 0 ], [ 0, -0.016585, 0 ], [ 0, 0, -0.008142 ], [ -0.009337, -0.00539, -0.007069 ], [ 0.009337, -0.00539, -0.007069 ], [ 0, 0.010781, -0.007069 ], [ 0, 0, -0.020936 ], [ -0.013322, -0.007691, -0.002456 ], [ 0.013322, -0.007691, -0.002456 ], [ 0, 0.015383, -0.002456 ] ]
119.963
null
pbe
false
20bf446ea40f56c8e25e023781914b05_194_Ba2Fe24O38
[ "Ca", "Fe", "Mg" ]
4
A2BC
CaFeMg2
Ca1 Fe1 Mg2
3
[ 1, 1, 1 ]
3
[ [ 0, 3.429894, 3.429894 ], [ 3.429894, 0, 3.429894 ], [ 3.429894, 3.429894, 0 ] ]
oqmd-3899342
[ [ 3.4298900000000017, 3.4298900000000017, 3.4298900000000017 ], [ 1.7149499999999969, 1.7149499999999969, 1.7149499999999969 ], [ 0, 0, 0 ], [ 5.144849999999997, 5.144849999999997, 5.144849999999997 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Ca", "Fe", "Mg", "Mg" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 47.09219, 0, 0 ], [ 0, 47.09219, 0 ], [ 0, 0, 47.09219 ] ]
-11.8746
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.37123
null
pbe
false
9c8bcf15b34196b1e041ca9042d17df6_216_Ca1Mg2Fe1
[ "Ce", "Ga", "O" ]
19
A11B4C4
Ce4Ga4O11
Ce4 Ga4 O11
3
[ 1, 1, 1 ]
3
[ [ 5.538542, -0.008005, 0 ], [ -0.008065, 5.578167, 0 ], [ 0, 0, 7.672685 ] ]
oqmd-2030109
[ [ 5.476140000000003, 0.21022000000000016, 1.9181699999999968 ], [ 2.780479999999999, 2.98812, 1.9181699999999968 ], [ 2.7486, 2.587780000000002, 5.754509999999997 ], [ 0.035449999999999995, 5.354860000000003, 5.754509999999997 ], [ 2.7628900000000023, -0.0018300000000000044, 0.007279999999999999 ], [ 0.013770000000000022, 2.79691, 0.10109999999999972 ], [ 0.013770000000000022, 2.79691, 3.73524 ], [ 2.7628900000000023, -0.0018300000000000044, 3.829059999999997 ], [ 4.30487, 4.357779999999998, 0.32085999999999976 ], [ 3.9714700000000023, 1.562279999999998, 0.32741999999999977 ], [ 2.325500000000002, 5.487630000000001, 1.9181699999999968 ], [ 3.9714700000000023, 1.562279999999998, 3.5089200000000016 ], [ 4.30487, 4.357779999999998, 3.5154799999999997 ], [ 1.21671, 1.210009999999999, 4.1139600000000005 ], [ 1.566269999999998, 3.99889, 4.127910000000002 ], [ 3.185060000000001, 0.07716000000000002, 5.754509999999997 ], [ 5.1393200000000006, 2.8655900000000027, 5.754509999999997 ], [ 1.566269999999998, 3.99889, 7.381119999999998 ], [ 1.21671, 1.210009999999999, 7.395060000000002 ] ]
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ce", "Ce", "Ce", "Ce", "Ga", "Ga", "Ga", "Ga", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-11-01 00:00:00
[ 0.21052631578947367, 0.21052631578947367, 0.5789473684210527 ]
[ [ 47.33828, -0.73326, 0 ], [ -0.73326, 47.25653, 0 ], [ 0, 0, 37.70437 ] ]
-132.56
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00495, -0.005185, 0 ], [ -0.021204, -0.020653, 0 ], [ 0.003176, 0.01407, 0 ], [ 0.005719, 0.026811, 0 ], [ -0.01131, 0.001027, -0.017413 ], [ 0.009376, 0.002829, 0.043962 ], [ 0.009376, 0.002829, -0.043962 ], [ -0.01131, 0.001027, 0.017413 ], [ -0.005837, -0.014471, -0.002553 ], [ -0.004608, 0.003612, 0.01415 ], [ -0.006839, -0.012687, 0 ], [ -0.004608, 0.003612, -0.01415 ], [ -0.005837, -0.014471, 0.002553 ], [ 0.007078, -0.003134, -0.003841 ], [ 0.00638, -0.002101, 0.014873 ], [ 0.013076, 0.016418, 0 ], [ 0.008863, 0.005702, 0 ], [ 0.00638, -0.002101, -0.014873 ], [ 0.007078, -0.003134, 0.003841 ] ]
0.000132
null
pbe
false
df428ae748b5a4657363383851e77d0e_6_Ce4Ga4O11
[ "Cs", "F", "Fe" ]
20
A3BC
CsF3Fe
Cs1 F3 Fe1
3
[ 1, 1, 1 ]
3
[ [ 5.992840885, 0, 0 ], [ 0, 8.368936933, 0 ], [ 0, 0, 5.858201544 ] ]
oqmd-9196750
[ [ 2.9721900000000003, 2.09223, 0.01649 ], [ 5.968610000000001, 2.09223, 2.91261 ], [ 0.02423, 6.2767, 2.94559 ], [ 3.02065, 6.2767, 5.84171 ], [ 0.03785, 6.2767, 0.0114 ], [ 1.45138, 4.196820000000001, 1.40959 ], [ 1.45138, 8.35658, 1.40959 ], [ 4.4478, 4.196820000000001, 1.51951 ], [ 4.4478, 8.35658, 1.51951 ], [ 3.03427, 6.2767, 2.9177 ], [ 2.95857, 2.09223, 2.9405 ], [ 1.5450399999999995, 0.012359999999999998, 4.33869 ], [ 1.5450399999999995, 4.17211, 4.33869 ], [ 4.54146, 0.012359999999999998, 4.44861 ], [ 4.54146, 4.17211, 4.44861 ], [ 5.95499, 2.09223, 5.8468 ], [ 0, 0, 0 ], [ 0, 4.18447, 0 ], [ 2.99642, 0, 2.9291 ], [ 2.99642, 4.18447, 2.9291 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}]
[ "Cs", "Cs", "Cs", "Cs", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Fe", "Fe", "Fe", "Fe" ]
2024-11-01 00:00:00
[ 0.2, 0.6, 0.2 ]
[ [ 67.44974546, 0, 0 ], [ 0, 84.66421661, 0 ], [ 0, 0, 83.39048544 ] ]
-103.751
[ -0.001, -0.001, -0.001, -0.001, 0.071, 0.081, 0.081, 0.08, 0.08, 0.071, 0.071, 0.08, 0.08, 0.081, 0.081, 0.071, 3.691, 3.692, 3.648, 3.647 ]
[ [ 0.012426, 0, 0.007138 ], [ 0.012426, 0, -0.007138 ], [ -0.012426, 0, 0.007138 ], [ -0.012426, 0, -0.007138 ], [ 0.006014, 0, 0.047233 ], [ 0.001731, 0.021718, 0.019011 ], [ 0.001731, -0.021718, 0.019011 ], [ 0.001731, 0.021718, -0.019011 ], [ 0.001731, -0.021718, -0.019011 ], [ 0.006014, 0, -0.047233 ], [ -0.006014, 0, 0.047233 ], [ -0.001731, 0.021718, 0.019011 ], [ -0.001731, -0.021718, 0.019011 ], [ -0.001731, 0.021718, -0.019011 ], [ -0.001731, -0.021718, -0.019011 ], [ -0.006014, 0, -0.047233 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
15.9973
null
pbe
false
c3d115f1621de1b8f3ba069c6e75516f_62_Cs4Fe4F12
[ "Hg", "Nb", "U" ]
3
ABC
HgNbU
Hg1 Nb1 U1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.353793392, 3.353793392 ], [ 3.353793392, 0, 3.353793392 ], [ 3.353793392, 3.353793392, 0 ] ]
oqmd-6950346
[ [ 5.03069, 5.03069, 5.03069 ], [ 1.6769, 1.6769, 1.6769 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]
[ "Hg", "Nb", "U" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 1.68838615, 0, 0 ], [ 0, 1.68838615, 0 ], [ 0, 0, 1.68838615 ] ]
-17.9221
[ 0.006, 0.034, 0.42 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.489397
null
pbe
true
cae4ac3090eba71f0a5f72f6ce18f5f1_216_U1Nb1Hg1
[ "Ge", "Mn", "Ni" ]
3
ABC
GeMnNi
Ge1 Mn1 Ni1
3
[ 1, 1, 1 ]
3
[ [ 0, 2.792179364, 2.792179364 ], [ 2.792179364, 0, 2.792179364 ], [ 2.792179364, 2.792179364, 0 ] ]
oqmd-9745535
[ [ 2.79218, 2.79218, 2.79218 ], [ 0, 0, 0 ], [ 1.39609, 1.39609, 1.39609 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
[ "Ge", "Mn", "Ni" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 2.04798087, 0, 0 ], [ 0, 2.04798087, 0 ], [ 0, 0, 2.04798087 ] ]
-19.6783
[ -0.162, 3.112, 0.056 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.00681
null
pbe
false
aeccd8c2aeb2825f62fc5b6ef427c22f_216_Mn1Ni1Ge1
[ "Ge", "Rb", "Se" ]
14
A3B2C2
Ge2Rb2Se3
Ge2 Rb2 Se3
3
[ 1, 1, 1 ]
3
[ [ -5.15457199, 5.15457199, 5.15457199 ], [ 5.15457199, -5.15457199, 5.15457199 ], [ 5.15457199, 5.15457199, -5.15457199 ] ]
oqmd-5734790
[ [ 2.49332, -2.49332, 2.661249999999999 ], [ -2.49332, 2.661249999999999, 2.49332 ], [ 2.49332, 2.49332, 2.49332 ], [ 2.661249999999999, 2.49332, -2.49332 ], [ 0.2770199999999997, -0.2770199999999997, 4.877549999999999 ], [ 0.27701999999999993, 0.27702, 0.27702 ], [ -0.27701999999999993, 4.877549999999999, 0.27701999999999993 ], [ 4.877549999999999, 0.2770199999999997, -0.2770199999999997 ], [ 2.0441200000000004, -4.586524463637637e-16, 7.731860000000001 ], [ 2.1549627233521446e-16, 2.5772899999999996, 3.11045 ], [ 3.11045, -2.3653376346271585e-17, 2.5772899999999996 ], [ 2.57729, 3.11045, -1.918428959889429e-16 ], [ -4.888541552998521e-16, 7.73186, 2.04412 ], [ 7.73186, 2.044120000000001, -2.9089966365006933e-16 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
[ "Ge", "Ge", "Ge", "Ge", "Rb", "Rb", "Rb", "Rb", "Se", "Se", "Se", "Se", "Se", "Se" ]
2024-11-01 00:00:00
[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]
[ [ 2.61068803, 0, 0 ], [ 0, 2.61068803, 0 ], [ 0, 0, 2.61068803 ] ]
-52.3869
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.153854, 0.153854, 0.153854 ], [ 0.153854, 0.153854, -0.153854 ], [ -0.153854, -0.153854, -0.153854 ], [ 0.153854, -0.153854, 0.153854 ], [ 0.025904, -0.025904, -0.025904 ], [ 0.025904, 0.025904, 0.025904 ], [ -0.025904, -0.025904, 0.025904 ], [ -0.025904, 0.025904, -0.025904 ], [ 0.067341, 0, 0 ], [ 0, 0, -0.067341 ], [ -0.067341, 0, 0 ], [ 0, -0.067341, 0 ], [ 0, 0, 0.067341 ], [ 0, 0.067341, 0 ] ]
null
null
pbe
false
c6127bb0f5e3e8485cc2de7421080fab_199_Rb4Ge4Se6
[ "Mn", "Mo", "V" ]
3
ABC
MnMoV
Mn1 Mo1 V1
3
[ 1, 1, 1 ]
3
[ [ 0, 2.825935, 2.825935 ], [ 2.825935, 0, 2.825935 ], [ 2.825935, 2.825935, 0 ] ]
oqmd-3484262
[ [ 0, 0, 0 ], [ 1.4129699999999992, 1.4129699999999992, 1.4129699999999992 ], [ 4.238909999999998, 4.238909999999998, 4.238909999999998 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "Mn", "Mo", "V" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 13.24697, 0, 0 ], [ 0, 13.24697, 0 ], [ 0, 0, 13.24697 ] ]
-27.4088
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.072688
null
pbe
false
500f49a04bc95f22d5ea3b55d203542c_216_Mn1V1Mo1
[ "Ho", "Rh", "Tl" ]
3
ABC
HoRhTl
Ho1 Rh1 Tl1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.313841125, 3.313841125 ], [ 3.313841125, 0, 3.313841125 ], [ 3.313841125, 3.313841125, 0 ] ]
oqmd-7342601
[ [ 0, 0, 0 ], [ 4.97076, 4.97076, 4.97076 ], [ 3.3138400000000003, 3.3138400000000003, 3.3138400000000003 ] ]
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
[ "Ho", "Rh", "Tl" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 5.7478728, 0, 0 ], [ 0, 5.7478728, 0 ], [ 0, 0, 5.7478728 ] ]
-15.5862
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.001771
null
pbe
false
d25b4f31d092f8025be7115e8216f657_216_Ho1Tl1Rh1
[ "Ni", "P", "Ta" ]
9
ABC
NiPTa
Ni1 P1 Ta1
3
[ 1, 1, 1 ]
3
[ [ 6.326710663, 0, 0 ], [ -3.163355331, 5.479092156, 0 ], [ 0, 0, 3.517926009 ] ]
oqmd-8070850
[ [ 3.163360000000001, 1.82636, 0 ], [ -4.6325016045427866e-17, 3.65273, 0 ], [ 0, 0, 1.75896 ], [ 1.88254, 0, 0 ], [ -0.9412656908112644, 1.6303199999999998, 0 ], [ 2.222090000000001, 3.84877, 0 ], [ 3.94843, 0, 1.75896 ], [ 1.18914, 2.05966, 1.75896 ], [ -1.9742146043645843, 3.4194399999999994, 1.75896 ] ]
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "Ni", "Ni", "Ni", "P", "P", "P", "Ta", "Ta", "Ta" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 21.95119765, 0, 0 ], [ 0, 21.95119765, 0 ], [ 0, 0, 12.95668792 ] ]
-72.2349
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.033437, 0, 0 ], [ -0.016718, 0.028957, 0 ], [ -0.016718, -0.028957, 0 ], [ 0.019071, 0, 0 ], [ -0.009536, -0.016516, 0 ], [ -0.009536, 0.016516, 0 ] ]
0.001303
null
pbe
true
1a5d6c408d65d1b56ff29c559658d7f2_189_Ta3Ni3P3
[ "O", "Rb", "Te" ]
10
A3BC
O3RbTe
O3 Rb1 Te1
3
[ 1, 1, 1 ]
3
[ [ 3.327809, -1.921311, -5.409367 ], [ -3.327809, -1.921311, -5.409367 ], [ 0, 3.842624, -5.409367 ] ]
oqmd-2613364
[ [ 0.9348600000000024, -2.2233999999999994, -6.761710000000001 ], [ -1.4580900000000003, -1.9213099999999983, -9.46639 ], [ -2.3929500000000012, 0.302099999999997, -6.761710000000002 ], [ 2.3929499999999995, -0.3020800000000004, -9.466390000000004 ], [ 1.4580899999999986, 1.9213100000000007, -6.761709999999996 ], [ -0.9348600000000024, 2.2234000000000003, -9.466390000000004 ], [ 0, 0, 0 ], [ -9.110995675376528e-17, 4.2058105310859325e-16, -8.114040000000005 ], [ -4.555497837688265e-17, -1.7094858113454512e-15, -4.05702 ], [ -2.1960591968694176e-16, 6.409379690636216e-16, -12.171080000000003 ] ]
[{"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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "O", "O", "O", "O", "O", "O", "Rb", "Rb", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.6, 0.2, 0.2 ]
[ [ 39.49646, 0, 0 ], [ 0, 39.49647, 0 ], [ 0, 0, 36.21699 ] ]
-46.037
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.022239, -0.038519, 0 ], [ -0.044478, 0, 0 ], [ -0.022239, 0.038519, 0 ], [ 0.022239, -0.038519, 0 ], [ 0.044478, 0, 0 ], [ 0.022239, 0.038519, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
false
3d4d9aaf90cd971247c11f124e0fdb97_167_Rb2Te2O6
[ "La", "Pb", "Pd", "Sb" ]
10
A2BCD
LaPbPd2Sb
La1 Pb1 Pd2 Sb1
4
[ 1, 1, 1 ]
3
[ [ 4.598330642, 0, 0 ], [ 0, 4.598330642, 0 ], [ 0, 0, 11.171500148 ] ]
oqmd-9947474
[ [ 0, 2.29917, 2.58206 ], [ 2.29917, 0, 8.58944 ], [ 0, 0, 5.58575 ], [ 2.29917, 2.29917, 5.58575 ], [ 0, 0, 0 ], [ 2.29917, 2.29917, 0 ], [ 2.29917, 0, 3.95938 ], [ 0, 2.29917, 7.21212 ], [ 2.29917, 0, 1.40372 ], [ 0, 2.29917, 9.76778 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "La", "La", "Pb", "Pb", "Pd", "Pd", "Pd", "Pd", "Sb", "Sb" ]
2024-11-01 00:00:00
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 10.3314181, 0, 0 ], [ 0, 10.3314181, 0 ], [ 0, 0, 18.45964557 ] ]
-53.9923
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.051449 ], [ 0, 0, 0.051449 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.040127 ], [ 0, 0, -0.040127 ], [ 0, 0, -0.060086 ], [ 0, 0, 0.060086 ] ]
0.0112
null
pbe
true
19b2d32e7b15807817f666eca2f053c7_129_La2Sb2Pd4Pb2
[ "Al", "Cu", "Sc", "Ti" ]
4
ABCD
AlCuScTi
Al1 Cu1 Sc1 Ti1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.242106, 3.242106 ], [ 3.242106, 0, 3.242106 ], [ 3.242106, 3.242106, 0 ] ]
oqmd-2114958
[ [ 0, 0, 0 ], [ 4.863159999999999, 4.863159999999999, 4.863159999999999 ], [ 3.2421100000000025, 3.242109999999999, 3.242109999999999 ], [ 1.6210599999999988, 1.6210599999999988, 1.6210599999999988 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Al", "Cu", "Sc", "Ti" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ -18.9883, 0, 0 ], [ 0, -18.9883, 0 ], [ 0, 0, -18.9883 ] ]
-21.7995
[ -0.012, 0.052, 0.575, 1.963 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.94596
null
pbe
false
dbf6222f00805044c351fc620dad5119_216_Sc1Ti1Al1Cu1
[ "As", "Bi", "Cs", "O" ]
8
ABCD
AsBiCsO
As1 Bi1 Cs1 O1
4
[ 1, 1, 1 ]
3
[ [ 5.276334962, 0, 0 ], [ 0, 5.276334962, 0 ], [ 0, 0, 9.261856208 ] ]
oqmd-5053997
[ [ 0, 2.6381699999999997, 3.308809999999998 ], [ 2.6381699999999997, 0, 5.953049999999997 ], [ 0, 0, 4.630930000000003 ], [ 2.6381699999999997, 2.6381699999999997, 4.630930000000003 ], [ 2.6381699999999997, 0, 0.48497999999999986 ], [ 0, 2.6381699999999997, 8.776879999999998 ], [ 0, 0, 0 ], [ 2.6381699999999997, 2.6381699999999997, 0 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "As", "As", "Bi", "Bi", "Cs", "Cs", "O", "O" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 6.46400195, 0, 0 ], [ 0, 6.46400195, 0 ], [ 0, 0, 5.0299403 ] ]
-29.2025
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.067819 ], [ 0, 0, 0.067819 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.02549 ], [ 0, 0, -0.02549 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
false
051c24e2620ee8f205b0f8a7463ba82d_129_Cs2Bi2As2O2
[ "Bi", "Ca", "K", "Yb" ]
6
A2B2CD
Bi2CaK2Yb
Bi2 Ca1 K2 Yb1
4
[ 1, 1, 1 ]
3
[ [ 5.358470173, 0, 0 ], [ 0, 5.358470173, 0 ], [ 0, 0, 8.540377837 ] ]
oqmd-6512158
[ [ 0, 2.67924, 1.8044 ], [ 2.67924, 0, 6.73598 ], [ 0, 0, 0 ], [ 2.67924, 0, 3.1077800000000004 ], [ 0, 2.67924, 5.4326 ], [ 2.67924, 2.67924, 0 ] ]
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]
[ "Bi", "Bi", "Ca", "K", "K", "Yb" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]
[ [ 2.42027349, 0, 0 ], [ 0, 2.42027349, 0 ], [ 0, 0, 0.48437708 ] ]
-18.0378
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.041603 ], [ 0, 0, 0.041603 ], [ 0, 0, 0 ], [ 0, 0, -0.000988 ], [ 0, 0, 0.000988 ], [ 0, 0, 0 ] ]
null
null
pbe
false
4addc6c359c95d28a95448a1f41f3129_115_K2Ca1Yb1Bi2
[ "Al", "Au", "F" ]
8
A6BC
AlAuF6
Al1 Au1 F6
3
[ 1, 1, 1 ]
3
[ [ 0, 3.537555185, 3.537555185 ], [ 3.537555185, 0, 3.537555185 ], [ 3.537555185, 3.537555185, 0 ] ]
oqmd-8513341
[ [ 5.30633, 5.30633, 5.30633 ], [ 0, 0, 0 ], [ 0.0014000000000000566, 1.76878, 1.7687799999999998 ], [ 1.76878, 0.0014000000000000566, 1.7687799999999998 ], [ 1.7687799999999998, 1.7687799999999998, 3.53615 ], [ 1.7687799999999998, 1.7687799999999998, 0.0014 ], [ 1.7687799999999998, 3.53615, 1.7687799999999998 ], [ 3.53615, 1.7687799999999998, 1.7687799999999998 ] ]
[{"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": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}]
[ "Al", "Au", "F", "F", "F", "F", "F", "F" ]
2024-11-01 00:00:00
[ 0.125, 0.125, 0.75 ]
[ [ 99.43219877, 0, 0 ], [ 0, 99.43219877, 0 ], [ 0, 0, 99.43219877 ] ]
-31.9195
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.010529, 0, 0 ], [ 0, 0.010529, 0 ], [ 0, 0, -0.010529 ], [ 0, 0, 0.010529 ], [ 0, -0.010529, 0 ], [ -0.010529, 0, 0 ] ]
null
null
pbe
true
29d2772e66d7398fb176d5001cd08c47_216_Al1Au1F6
[ "Au", "Rh", "Zn" ]
4
A2BC
Au2RhZn
Au2 Rh1 Zn1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.18732968, 3.18732968 ], [ 3.18732968, 0, 3.18732968 ], [ 3.18732968, 3.18732968, 0 ] ]
oqmd-7193348
[ [ 0, 0, 0 ], [ 4.78099, 4.78099, 4.78099 ], [ 3.18733, 3.18733, 3.18733 ], [ 1.59366, 1.59366, 1.59366 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Au", "Au", "Rh", "Zn" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 5.44452904, 0, 0 ], [ 0, 5.44452904, 0 ], [ 0, 0, 5.44452904 ] ]
-15.376
[ 0, 0, 0.001, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.002799
null
pbe
false
01a36286c5a0557f02fa4a4d6dc8b01b_216_Zn1Rh1Au2
[ "Au", "Ge", "S", "Se", "Tm" ]
12
A2BCDE
AuGeSSe2Tm
Au1 Ge1 S1 Se2 Tm1
5
[ 1, 1, 1 ]
3
[ [ 1.971753365, -6.631729807, 0 ], [ 1.971753365, 6.631729807, 0 ], [ 0, 0, 10.120843203 ] ]
oqmd-7563454
[ [ 1.97175, -0.34830000000000017, 2.53021 ], [ 1.97175, 0.34830000000000017, 7.59063 ], [ 1.97175, 3.2433099999999997, 2.53021 ], [ 1.9717499999999997, -3.24331, 7.59063 ], [ 1.9717499999999992, -5.293139999999999, 2.53021 ], [ 1.97175, 5.29314, 7.59063 ], [ 1.97175, -2.019040000000001, 0.5729300000000002 ], [ 1.97175, -2.019040000000001, 4.48749 ], [ 1.97175, 2.01904, 5.633350000000001 ], [ 1.97175, 2.01904, 9.54792 ], [ 0, 0, 0 ], [ 0, 0, 5.06042 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"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"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "Au", "Au", "Ge", "Ge", "S", "S", "Se", "Se", "Se", "Se", "Tm", "Tm" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]
[ [ 2.78563991, 0, 0 ], [ 0, 1.93024872, 0 ], [ 0, 0, 3.12811698 ] ]
-55.4729
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.001, -0.001 ]
[ [ 0, -0.00848, 0 ], [ 0, 0.00848, 0 ], [ 0, 0.007576, 0 ], [ 0, -0.007576, 0 ], [ 0, 0.00545, 0 ], [ 0, -0.00545, 0 ], [ 0, 0.014483, -0.002586 ], [ 0, 0.014483, 0.002586 ], [ 0, -0.014483, -0.002586 ], [ 0, -0.014483, 0.002586 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.018299
null
pbe
true
ce36f5c80f8e9cedd179784e373a1a40_63_Tm2Ge2Au2Se4S2
[ "Ce", "Cu", "Ho", "Sn" ]
11
A4B4C2D
Ce2Cu4HoSn4
Ce2 Cu4 Ho1 Sn4
4
[ 1, 1, 1 ]
3
[ [ -2.305936831, 3.464436134, 7.55424442 ], [ 2.305936831, -3.464436134, 7.55424442 ], [ 2.305936831, 3.464436134, -7.55424442 ] ]
oqmd-6144716
[ [ -6.96963287706863e-17, 3.46444, 2.0116300000000003 ], [ 2.30594, -7.179637170948396e-16, 5.542610000000001 ], [ 1.555519139038423e-16, 2.1959399999999993, 5.02529 ], [ -1.7751499348370466e-16, 2.19594, 10.0832 ], [ 2.30594, 1.2684999999999993, -2.5289499999999996 ], [ 2.30594, 1.2684999999999993, 2.5289499999999996 ], [ 0, 0, 0 ], [ 1.5485223547219856e-18, 5.497517750120633e-17, 3.2298100000000005 ], [ 6.068144017818136e-18, 2.1586225145928412e-16, 11.87868 ], [ 1.9160573041956706e-16, 1.43839, 7.554240000000001 ], [ 2.30594, 2.0260499999999992, 1.034969165589514e-15 ] ]
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Ce", "Ce", "Cu", "Cu", "Cu", "Cu", "Ho", "Sn", "Sn", "Sn", "Sn" ]
2024-11-01 00:00:00
[ 0.18181818181818185, 0.3636363636363637, 0.09090909090909093, 0.3636363636363637 ]
[ [ 4.75967273, 0, 0 ], [ 0, 2.41493367, 0 ], [ 0, 0, 3.54111748 ] ]
-50.7622
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.01398 ], [ 0, 0, 0.01398 ], [ 0, -0.037684, -0.044296 ], [ 0, -0.037684, 0.044296 ], [ 0, 0.037684, -0.044296 ], [ 0, 0.037684, 0.044296 ], [ 0, 0, 0 ], [ 0, 0, -0.041755 ], [ 0, 0, 0.041755 ], [ 0, 0.005809, 0 ], [ 0, -0.005809, 0 ] ]
0.007979
null
pbe
false
38297da73313349000a254ae79692df1_71_Ce2Ho1Cu4Sn4
[ "Fe", "K", "P", "Rb" ]
6
A2B2CD
Fe2KP2Rb
Fe2 K1 P2 Rb1
4
[ 1, 1, 1 ]
3
[ [ 3.820837718, 0, 0 ], [ 0, 3.820837718, 0 ], [ 0, 0, 10.34284185 ] ]
oqmd-6517996
[ [ 1.91042, 0, 0.03300999999999999 ], [ 0, 1.91042, 0.03300999999999999 ], [ 0, 0, 2.96553 ], [ 1.91042, 1.91042, 1.1309599999999995 ], [ 0, 0, 9.27703 ], [ 1.91042, 1.91042, 7.246149999999999 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"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"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
[ "Fe", "Fe", "K", "P", "P", "Rb" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]
[ [ 4.47494582, 0, 0 ], [ 0, 4.47494582, 0 ], [ 0, 0, 3.88510838 ] ]
-32.167
[ 0.009, 0.009, 0, 0, 0, 0 ]
[ [ 0, 0, 0.02398 ], [ 0, 0, 0.02398 ], [ 0, 0, -0.004012 ], [ 0, 0, -0.05076 ], [ 0, 0, 0.020121 ], [ 0, 0, -0.013309 ] ]
0.007
null
pbe
true
f33aa623feb9380a4e4ac3b2c6ec8d1f_99_K1Rb1Fe2P2
[ "Er", "Gd", "Mg", "Pt", "Rh" ]
9
A3B2C2DE
Er2GdMg3PtRh2
Er2 Gd1 Mg3 Pt1 Rh2
5
[ 1, 1, 1 ]
3
[ [ 4.030838508, 0, 0 ], [ 0, 6.330819381, 3.657653362 ], [ 0, -6.330819381, 3.657653362 ] ]
oqmd-6915976
[ [ 0, 2.6000466324778633, 1.5021861680623794 ], [ 0, -2.6000466324778633, 1.5021861680623794 ], [ 0, -7.180779793277805e-17, 4.29397 ], [ 2.01542, 4.75419, 2.75825 ], [ 2.01542, 8.478527942601442e-17, 1.80368 ], [ 2.01542, -4.75419, 2.75825 ], [ 0, -1.0434688787164764e-19, 0.02237 ], [ 2.01542, 2.1322599999999996, 3.65231 ], [ 2.01542, -2.1322599999999996, 3.65231 ] ]
[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
[ "Er", "Er", "Gd", "Mg", "Mg", "Mg", "Pt", "Rh", "Rh" ]
2024-11-01 00:00:00
[ 0.2222222222222222, 0.1111111111111111, 0.3333333333333333, 0.1111111111111111, 0.2222222222222222 ]
[ [ 2.05386652, 0, 0 ], [ 0, 5.93210408, 0 ], [ 0, 0, 4.69096636 ] ]
-45.91
[ -0.002, -0.002, -0.001, 0, 0, 0, 0, 0.001, 0.001 ]
[ [ 0, -0.009928, 0.005681 ], [ 0, 0.009928, 0.005681 ], [ 0, 0, -0.006874 ], [ 0, 0.003093, -0.014065 ], [ 0, 0, 0.034251 ], [ 0, -0.003093, -0.014065 ], [ 0, 0, -0.010886 ], [ 0, 0.022131, 0.000138 ], [ 0, -0.022131, 0.000138 ] ]
-0.020542
null
pbe
false
ae49baa4fb61deccc621ea0c545b9388_38_Gd1Er2Mg3Pt1Rh2
[ "Ag", "Au", "Cd", "Er", "La" ]
9
A3B2C2DE
AgAu2Cd3ErLa2
Ag1 Au2 Cd3 Er1 La2
5
[ 1, 1, 1 ]
3
[ [ 3.957065698, 0, 0 ], [ 0, 6.933592576, 4.018005144 ], [ 0, -6.933592576, 4.018005144 ] ]
oqmd-6910861
[ [ 0, -2.8283751832558004e-19, 0.02505 ], [ 1.97853, 2.2240000000000006, 3.99007 ], [ 1.97853, -2.224, 3.99007 ], [ 1.97853, 1.7480800000000003, 1.0601400000000003 ], [ 1.97853, -1.7480800000000003, 1.0601400000000003 ], [ 1.97853, 8.595878743950674e-17, 5.94493 ], [ 0, 1.4161300341494316e-16, 3.29314 ], [ 0, 4.093225132721134, 2.3720170255968034 ], [ 0, -4.093225132721134, 2.3720170255968034 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
[ "Ag", "Au", "Au", "Cd", "Cd", "Cd", "Er", "La", "La" ]
2024-11-01 00:00:00
[ 0.1111111111111111, 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.2222222222222222 ]
[ [ 10.00685054, 0, 0 ], [ 0, 7.97398784, 0 ], [ 0, 0, 9.52843994 ] ]
-31.689
[ 0, 0, 0, 0, 0, 0, -0.001, -0.001, -0.001 ]
[ [ 0, 0, 0.020048 ], [ 0, -0.004705, -0.000806 ], [ 0, 0.004705, -0.000806 ], [ 0, -0.008234, -0.009677 ], [ 0, 0.008234, -0.009677 ], [ 0, 0, -0.025878 ], [ 0, 0, 0.042386 ], [ 0, -0.020254, -0.007795 ], [ 0, 0.020254, -0.007795 ] ]
-0.020151
null
pbe
true
1516c04e96dd36db3dbdd54c1c0df268_38_La2Er1Cd3Ag1Au2
[ "Mn", "N", "Tc", "Y" ]
10
A6B2CD
MnN6TcY2
Mn1 N6 Tc1 Y2
4
[ 1, 1, 1 ]
3
[ [ 2.668006161, 1.540374075, 4.36336262 ], [ -2.668006161, 1.540374075, 4.36336262 ], [ 0, -3.080748151, 4.36336262 ] ]
oqmd-5727871
[ [ 0, 0, 0 ], [ -1.1814999999999998, 1.10582, 5.435809999999999 ], [ 0.3669199999999998, 1.5761200000000004, 7.65428 ], [ 1.54842, 0.47029999999999983, 5.43581 ], [ -1.54842, -0.4702999999999998, 7.65428 ], [ -0.3669199999999999, -1.5761200000000004, 5.43581 ], [ 1.1815, -1.1058200000000002, 7.65428 ], [ -2.3258006567593794e-17, 1.6059700350272882e-16, 6.54504 ], [ 8.829310755744613e-18, 2.4995051832220877e-17, 3.25221 ], [ 1.4388897764998735e-16, 1.1013515093058168e-16, 9.83788 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"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"]}]
[ "Mn", "N", "N", "N", "N", "N", "N", "Tc", "Y", "Y" ]
2024-11-01 00:00:00
[ 0.1, 0.6, 0.1, 0.2 ]
[ [ 117.04845411, -2.2e-7, 0 ], [ -2.2e-7, 117.04845411, 0 ], [ 0, 0, 22.28292241 ] ]
-86.0671
[ 0.015, 0, 0, 0, 0, 0, 0, -0.001, 0, 0 ]
[ [ 0, 0, 0 ], [ 0.046417, -0.001627, 0.006477 ], [ 0.021799, -0.041011, -0.006477 ], [ -0.024617, -0.039385, 0.006477 ], [ 0.024617, 0.039385, -0.006477 ], [ -0.021799, 0.041011, 0.006477 ], [ -0.046417, 0.001627, -0.006477 ], [ 0, 0, 0 ], [ 0, 0, 0.05051 ], [ 0, 0, -0.05051 ] ]
0.013322
null
pbe
false
b37ddeb0a536763413f9b1f9295b273c_148_Y2Mn1Tc1N6
[ "Cu", "Hg", "Ti" ]
4
A2BC
Cu2HgTi
Cu2 Hg1 Ti1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.122969392, 3.122969392 ], [ 3.122969392, 0, 3.122969392 ], [ 3.122969392, 3.122969392, 0 ] ]
oqmd-4894183
[ [ 3.122969999999999, 3.122969999999999, 3.122969999999999 ], [ 4.68445, 4.68445, 4.68445 ], [ 0, 0, 0 ], [ 1.5614800000000004, 1.5614800000000004, 1.5614800000000004 ] ]
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Cu", "Cu", "Hg", "Ti" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 13.46100515, 0, 0 ], [ 0, 13.46100515, 0 ], [ 0, 0, 13.46100515 ] ]
-15.2411
[ 0, 0, 0, -0.007 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.01274
null
pbe
false
033b25a8b9ae996a3bfadbf7ef9bba64_216_Ti1Cu2Hg1
[ "In", "La", "Sn" ]
4
A2BC
InLaSn2
In1 La1 Sn2
3
[ 1, 1, 1 ]
3
[ [ 4.786177683, 0, 0 ], [ 0, 4.786177683, 0 ], [ 0, 0, 4.786603605 ] ]
oqmd-9398081
[ [ 0, 0, 2.3933 ], [ 2.39309, 2.39309, 2.3933 ], [ 2.39309, 0, 0 ], [ 0, 2.39309, 0 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "In", "La", "Sn", "Sn" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 7.34916, 0, 0 ], [ 0, 7.34916, 0 ], [ 0, 0, 4.81425 ] ]
-17.9358
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.001111
null
pbe
false
ac5d514587d68846caf24faedc49d589_123_La1In1Sn2
[ "O", "Pt", "Sm" ]
14
A4B2C
O4PtSm2
O4 Pt1 Sm2
3
[ 1, 1, 1 ]
3
[ [ 4.841875, -4.843872, 0 ], [ -4.841875, 0, -4.843872 ], [ 4.841875, 4.843872, 0 ] ]
oqmd-1939093
[ [ -1.1194899999999983, 1.1193400000000038, -3.7245199999999983 ], [ 3.722390000000001, -1.1193399999999991, -1.1193399999999991 ], [ 1.1194900000000034, -1.1193399999999991, -3.7245199999999983 ], [ 1.3014399999999993, 1.3025899999999997, -1.3025899999999997 ], [ 5.961369999999999, 1.1193399999999991, -1.1193399999999991 ], [ 1.3014399999999997, 3.5412800000000018, -3.5412800000000013 ], [ 3.540430000000001, 3.541279999999997, -1.3025899999999997 ], [ 3.540429999999996, 1.3025899999999997, -3.5412800000000013 ], [ 0, 0, 0 ], [ 2.4209300000000025, -2.421929999999999, -2.421929999999999 ], [ -1.2104700000000013, -1.210969999999999, -3.6328999999999976 ], [ 6.052340000000002, -1.2109699999999983, -1.2109699999999988 ], [ 1.2104700000000013, 1.210969999999999, -3.6328999999999976 ], [ 3.631409999999999, 1.2109699999999988, -1.2109699999999988 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
[ "O", "O", "O", "O", "O", "O", "O", "O", "Pt", "Pt", "Sm", "Sm", "Sm", "Sm" ]
2024-11-01 00:00:00
[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]
[ [ 4.71185, 0, 0 ], [ 0, 4.69539, 0 ], [ 0, 0, 4.69539 ] ]
-98.6108
[ 0.116, 0.13, 0.115, 0.128, 0.128, 0.115, 0.13, 0.116, 1.317, 1.317, 0.011, 0.01, 0.011, 0.01 ]
[ [ -0.027452, 0.023378, 0.023378 ], [ -0.027452, -0.023378, -0.023378 ], [ 0.027452, -0.023378, 0.023378 ], [ -0.027452, -0.023378, 0.023378 ], [ 0.027452, 0.023378, -0.023378 ], [ -0.027452, 0.023378, -0.023378 ], [ 0.027452, 0.023378, 0.023378 ], [ 0.027452, -0.023378, -0.023378 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.99893
null
pbe
true
0a3e8a625e091822f1687cfa03132e65_227_Sm4Pt2O8
[ "Ag", "Ge", "In", "Na" ]
8
A4B2CD
Ag2GeInNa4
Ag2 Ge1 In1 Na4
4
[ 1, 1, 1 ]
3
[ [ 4.966040128, 0, 0 ], [ 0, 4.966040128, 0 ], [ 0, 0, 7.133017096 ] ]
oqmd-9782848
[ [ 2.48302, 0, 1.6928 ], [ 0, 2.48302, 5.44022 ], [ 2.48302, 2.48302, 0 ], [ 0, 0, 3.56651 ], [ 0, 0, 0 ], [ 0, 2.48302, 1.6614399999999998 ], [ 2.48302, 2.48302, 3.56651 ], [ 2.48302, 0, 5.47158 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}]
[ "Ag", "Ag", "Ge", "In", "Na", "Na", "Na", "Na" ]
2024-11-01 00:00:00
[ 0.25, 0.125, 0.125, 0.5 ]
[ [ 2.15565, 0, 0 ], [ 0, 2.15565, 0 ], [ 0, 0, 1.39103 ] ]
-18.7249
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.005708 ], [ 0, 0, -0.005708 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.007848 ], [ 0, 0, 0 ], [ 0, 0, 0.007848 ] ]
null
null
pbe
true
bf9351f7f755a3edd8e9c31482157fd0_115_Na4In1Ag2Ge1
[ "Ag", "Pb", "Tb", "Tm" ]
6
A2B2CD
Ag2Pb2TbTm
Ag2 Pb2 Tb1 Tm1
4
[ 1, 1, 1 ]
3
[ [ 4.802661305, 0, 0 ], [ -2.401330652, 4.159226696, 0 ], [ 0, 0, 7.445906033 ] ]
oqmd-6551804
[ [ 2.40133, 1.38641, 1.29759 ], [ -1.1890777591584414e-16, 2.77282, 5.05097 ], [ -1.1890777591584414e-16, 2.77282, 2.0167 ], [ 2.40133, 1.38641, 5.764149999999999 ], [ 0, 0, 3.6753 ], [ 0, 0, 7.40711 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "Ag", "Ag", "Pb", "Pb", "Tb", "Tm" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.16666666666666666, 0.16666666666666666 ]
[ [ 8.32610249, 0, 0 ], [ 0, 8.32610249, 0 ], [ 0, 0, 9.54487397 ] ]
-24.5081
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.003222 ], [ 0, 0, 0.039044 ], [ 0, 0, 0.009508 ], [ 0, 0, -0.013899 ], [ 0, 0, -0.01408 ], [ 0, 0, -0.023794 ] ]
-0.001901
null
pbe
true
c4c6080b8a40d4e19eb28ee05ef53c5b_156_Tb1Tm1Ag2Pb2
[ "Ca", "Hg", "O", "S" ]
16
ABCD
CaHgOS
Ca1 Hg1 O1 S1
4
[ 1, 1, 1 ]
3
[ [ 6.764702, 0, 0 ], [ 0, 3.818877, 0 ], [ 0, 0, 13.046733 ] ]
oqmd-3257727
[ [ 4.066660000000002, 0.9547100000000008, 2.492359999999999 ], [ 0.6842999999999969, 0.9547100000000008, 4.031000000000004 ], [ 6.0804, 2.8641500000000013, 9.01573 ], [ 2.6980500000000016, 2.8641500000000013, 10.554370000000006 ], [ 1.3733999999999986, 2.8641500000000013, 0.9019199999999998 ], [ 4.755749999999997, 2.8641500000000013, 5.621439999999998 ], [ 2.00895, 0.9547100000000008, 7.425289999999994 ], [ 5.391299999999998, 0.9547100000000008, 12.14481 ], [ 1.8948199999999993, 0.9547100000000008, 2.194330000000003 ], [ 5.277169999999998, 0.9547100000000008, 4.329039999999998 ], [ 1.4875299999999994, 2.8641500000000013, 8.717689999999992 ], [ 4.869889999999998, 2.8641500000000013, 10.852400000000005 ], [ 5.4246599999999985, 2.8641500000000013, 1.0875399999999995 ], [ 2.0423100000000005, 2.8641500000000013, 5.435830000000001 ], [ 4.722400000000003, 0.9547100000000008, 7.6109000000000036 ], [ 1.3400499999999982, 0.9547100000000008, 11.959190000000005 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Ca", "Ca", "Ca", "Ca", "Hg", "Hg", "Hg", "Hg", "O", "O", "O", "O", "S", "S", "S", "S" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 14.83059, 0, 0 ], [ 0, 13.37218, 0 ], [ 0, 0, 10.46157 ] ]
-64.59
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.019104, 0, -0.011838 ], [ 0.019104, 0, 0.011838 ], [ -0.019104, 0, -0.011838 ], [ -0.019104, 0, 0.011838 ], [ -0.019242, 0, -0.007081 ], [ -0.019242, 0, 0.007081 ], [ 0.019242, 0, -0.007081 ], [ 0.019242, 0, 0.007081 ], [ -0.00885, 0, 0.014269 ], [ -0.00885, 0, -0.014269 ], [ 0.00885, 0, 0.014269 ], [ 0.00885, 0, -0.014269 ], [ -0.022519, 0, 0.004939 ], [ -0.022519, 0, -0.004939 ], [ 0.022519, 0, 0.004939 ], [ 0.022519, 0, -0.004939 ] ]
null
null
pbe
false
990534eac52259d0ac5722cf9c1f2b62_62_Ca4Hg4S4O4
[ "O", "P", "Rb" ]
8
A4B3C
O4PRb3
O4 P1 Rb3
3
[ 1, 1, 1 ]
3
[ [ -2.949613968, 4.126116133, 3.112649133 ], [ 2.949613968, -4.126116133, 3.112649133 ], [ 2.949613968, 4.126116133, -3.112649133 ] ]
oqmd-5375158
[ [ 1.6838000000000015, -1.9153897895265335e-16, 2.213580000000001 ], [ 2.0312556936211156e-17, 2.842870000000001, 0.9015800000000008 ], [ -8.572095155041299e-17, 5.409370000000001, 0.9015800000000008 ], [ 1.265810000000001, 4.1261199999999985, -0.8990700000000005 ], [ 4.405390814797381e-16, 4.12612, 0.012099999999999516 ], [ 2.5248243207507837e-18, -4.0375160222028216e-18, 0.22099000000000016 ], [ -1.212189099248441e-16, 1.9877999999999991, 3.4636200000000006 ], [ 2.9496100000000007, 2.138320000000002, 0.3509699999999965 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
[ "O", "O", "O", "O", "P", "Rb", "Rb", "Rb" ]
2024-11-01 00:00:00
[ 0.5, 0.125, 0.375 ]
[ [ 24.73518179, 0, 0 ], [ 0, 24.04084915, 0 ], [ 0, 0, 20.07881143 ] ]
-44.9499
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.016133, 0, 0.002048 ], [ 0, -0.046997, -0.007216 ], [ 0, 0.046997, -0.007216 ], [ -0.016133, 0, 0.002048 ], [ 0, 0, -0.006857 ], [ 0, 0, -0.006268 ], [ 0, -0.010479, 0.01173 ], [ 0, 0.010479, 0.01173 ] ]
null
null
pbe
false
35ba4bb5e8e10471b6e988605cec8c58_44_Rb3P1O4
[ "Pt", "Yb", "Zn" ]
9
ABC
PtYbZn
Pt1 Yb1 Zn1
3
[ 1, 1, 1 ]
3
[ [ 7.015637278, 0, 0 ], [ -3.507818639, 6.075720107, 0 ], [ 0, 0, 4.080998913 ] ]
oqmd-8071300
[ [ 3.5078200000000006, 2.02524, 0 ], [ 2.199907180824603e-16, 4.05048, 0 ], [ 0, 0, 2.0405 ], [ 4.11421, 0, 2.0405 ], [ 1.4507100000000006, 2.51271, 2.0405 ], [ -2.057104782450998, 3.56301, 2.0405 ], [ 1.7208500000000002, 0, 0 ], [ -0.860425106100382, 1.4903, 0 ], [ 2.647390000000001, 4.58542, 0 ] ]
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Pt", "Pt", "Pt", "Yb", "Yb", "Yb", "Zn", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 7.5558217, 0, 0 ], [ 0, 7.5558217, 0 ], [ 0, 0, 7.46812921 ] ]
-34.8158
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.018548, 0, 0 ], [ -0.009274, -0.016063, 0 ], [ -0.009274, 0.016063, 0 ], [ -0.056195, 0, 0 ], [ 0.028097, -0.048666, 0 ], [ 0.028097, 0.048666, 0 ] ]
0.005352
null
pbe
false
7d23d11da66ee589fb3519382184daa1_189_Yb3Zn3Pt3
[ "Ac", "Cr", "O", "P" ]
8
ABCD
AcCrOP
Ac1 Cr1 O1 P1
4
[ 1, 1, 1 ]
3
[ [ 4.682022864, 0, 0 ], [ 0, 6.326197916, 0 ], [ 0, 0, 6.240051016 ] ]
oqmd-5141823
[ [ 0, 1.4477899999999997, 2.664200000000001 ], [ 0, 4.87841, 5.784229999999997 ], [ 2.3410100000000016, 2.4925899999999976, 0.21622000000000027 ], [ 2.3410100000000016, 3.833610000000001, 3.336249999999998 ], [ 2.3410100000000016, 2.0628900000000012, 2.2162999999999977 ], [ 2.3410100000000016, 4.263309999999998, 5.33633 ], [ 0, 4.626800000000001, 2.7282899999999977 ], [ 0, 1.6993999999999974, 5.848320000000001 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Ac", "Ac", "Cr", "Cr", "O", "O", "P", "P" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 16.26196422, 0, 0 ], [ 0, 11.22811669, 0 ], [ 0, 0, 12.52395443 ] ]
-56.0539
[ 0.036, 0.037, 3.809, 3.811, -0.033, -0.035, -0.061, -0.06 ]
[ [ 0, -0.010975, 0.000124 ], [ 0, 0.010975, 0.000124 ], [ 0, -0.007308, -0.001217 ], [ 0, 0.007308, -0.001217 ], [ 0, 0.016317, 0.01543 ], [ 0, -0.016317, 0.01543 ], [ 0, 0.001376, -0.014337 ], [ 0, -0.001376, -0.014337 ] ]
7.9996
null
pbe
false
dbc45fb63bfe5ab54ecdf36cba3f660f_26_Ac2Cr2P2O2
[ "As", "O", "Rb", "Te" ]
8
ABCD
AsORbTe
As1 O1 Rb1 Te1
4
[ 1, 1, 1 ]
3
[ [ 4.235321598, 0, 0 ], [ 0, 7.191504906, 0 ], [ 0, 0, 7.491674459 ] ]
oqmd-5611414
[ [ 0, 6.2470500000000015, 2.2138699999999982 ], [ 0, 0.9444500000000036, 5.959710000000003 ], [ 2.1176599999999985, 1.920669999999998, 3.240569999999997 ], [ 2.1176599999999985, 5.270829999999999, 6.986410000000001 ], [ 2.1176599999999985, 2.60396, 0.5091500000000001 ], [ 2.1176599999999985, 4.587539999999998, 4.2549899999999985 ], [ 0, 1.4951499999999984, 3.4309599999999993 ], [ 0, 5.696349999999999, 7.176799999999997 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "As", "As", "O", "O", "Rb", "Rb", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 8.11952922, 0, 0 ], [ 0, 5.71357107, 0 ], [ 0, 0, 9.09027963 ] ]
-30.5314
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.014024, -0.039895 ], [ 0, 0.014024, -0.039895 ], [ 0, -0.014761, 0.000107 ], [ 0, 0.014761, 0.000107 ], [ 0, -0.005947, 0.025715 ], [ 0, 0.005947, 0.025715 ], [ 0, -0.063872, 0.014073 ], [ 0, 0.063872, 0.014073 ] ]
null
null
pbe
false
14ee63bca2125ef0aaf68e6f9ee004a1_26_Rb2Te2As2O2
[ "Au", "Cs", "Sn", "Te" ]
18
A4B3CD
Au3CsSnTe4
Au3 Cs1 Sn1 Te4
4
[ 1, 1, 1 ]
3
[ [ 6.612708377, 0, 0 ], [ 0, 8.615167948, 0 ], [ -2.216776842, 0, 11.08268821 ] ]
oqmd-6806461
[ [ -0.45754000000000006, 2.15379, 2.306690000000001 ], [ 0.04558999999999965, 0.55146, 4.942360000000001 ], [ 0.04558999999999965, 3.75613, 4.942360000000001 ], [ 4.35034, 4.85904, 6.14033 ], [ 4.35034, 8.06371, 6.14033 ], [ 4.85347, 6.46138, 8.776 ], [ 1.5759700000000003, 6.46138, 1.43356 ], [ 2.81996, 2.15379, 9.64913 ], [ 3.4436, 2.15379, 3.02494 ], [ 0.95233, 6.46138, 8.05775 ], [ 1.80567, 2.15379, 0.80647 ], [ 4.9854400000000005, 4.65904, 3.0357800000000004 ], [ 4.9854400000000005, 8.263710000000001, 3.0357800000000004 ], [ 2.0994699999999997, 2.15379, 5.53434 ], [ 2.29646, 6.46138, 5.548350000000001 ], [ -0.5895099999999999, 0.35146, 8.04691 ], [ -0.5895099999999999, 3.95612, 8.04691 ], [ 2.59026, 6.46138, 10.27622 ] ]
[{"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": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "Au", "Au", "Au", "Au", "Au", "Au", "Cs", "Cs", "Sn", "Sn", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.1111111111111111, 0.1111111111111111, 0.4444444444444444 ]
[ [ 4.38036221, 0, 1.34862699 ], [ 0, 4.34893877, 0 ], [ 1.34862699, 0, 5.07365755 ] ]
-59.4906
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.008053, 0, -0.008868 ], [ -0.009429, 0.019309, -0.011368 ], [ -0.009429, -0.019309, -0.011368 ], [ 0.009429, 0.019309, 0.011368 ], [ 0.009429, -0.019309, 0.011368 ], [ -0.008053, 0, 0.008868 ], [ 0.002828, 0, 0.003132 ], [ -0.002828, 0, -0.003132 ], [ 0.008117, 0, 0.014058 ], [ -0.008117, 0, -0.014058 ], [ 0.005351, 0, -0.006445 ], [ -0.02707, 0.006115, -0.012749 ], [ -0.02707, -0.006115, -0.012749 ], [ 0.002755, 0, -0.009899 ], [ -0.002755, 0, 0.009899 ], [ 0.02707, 0.006115, 0.012749 ], [ 0.02707, -0.006115, 0.012749 ], [ -0.005351, 0, 0.006445 ] ]
null
null
pbe
true
ff67110d0ec32f089be77e6b7ed46243_11_Cs2Sn2Te8Au6
[ "Ta", "Tc", "Ti" ]
4
A2BC
Ta2TcTi
Ta2 Tc1 Ti1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.211426945, 3.211426945 ], [ 3.211426945, 0, 3.211426945 ], [ 3.211426945, 3.211426945, 0 ] ]
oqmd-7246747
[ [ 1.60571, 1.60571, 1.60571 ], [ 3.2114300000000005, 3.2114300000000005, 3.2114300000000005 ], [ 0, 0, 0 ], [ 4.81714, 4.81714, 4.81714 ] ]
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Ta", "Ta", "Tc", "Ti" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 8.3452468, 0, 0 ], [ 0, 8.3452468, 0 ], [ 0, 0, 8.3452468 ] ]
-42.4965
[ 0, 0.003, 0, 0.005 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.021989
null
pbe
false
3ddb16b22193abfbb79889c20c3ee940_216_Ta2Ti1Tc1
[ "As", "Co", "Li", "Zn" ]
4
ABCD
AsCoLiZn
As1 Co1 Li1 Zn1
4
[ 1, 1, 1 ]
3
[ [ 0, 2.958661, 2.958661 ], [ 2.958661, 0, 2.958661 ], [ 2.958661, 2.958661, 0 ] ]
oqmd-2277121
[ [ 1.4793400000000023, 1.4793400000000023, 1.4793400000000023 ], [ 2.958660000000003, 2.958660000000003, 2.958660000000003 ], [ 4.438, 4.438, 4.438 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "As", "Co", "Li", "Zn" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 15.24155, 0.07763, 0.07763 ], [ 0.07763, 15.24155, 0.07763 ], [ 0.07763, 0.07763, 15.24155 ] ]
-14.8897
[ 0.001, 0.038, 0, 0 ]
[ [ 0.000281, 0.000281, 0.000281 ], [ -0.000057, -0.000057, -0.000057 ], [ -0.000083, -0.000083, -0.000083 ], [ -0.000141, -0.000141, -0.000141 ] ]
0.033628
null
pbe
true
94884e0d9b6000d23b6421b1915cb6cd_216_Li1Zn1Co1As1
[ "H", "N", "O", "P", "S" ]
76
A10B4C2D2E
H10N2OP2S4
H10 N2 O1 P2 S4
5
[ 1, 1, 1 ]
3
[ [ 8.112798357, 0, 0 ], [ 0, 13.931516865, 0 ], [ 0, 0, 8.6235493 ] ]
oqmd-5897668
[ [ 3.2751, 1.24777, 0 ], [ 2.07563, 2.42727, 0 ], [ 6.13203, 4.53849, 0 ], [ 7.3315, 5.717990000000001, 0 ], [ 0.7813000000000001, 8.21353, 0 ], [ 1.9807600000000003, 9.39303, 0 ], [ 6.037160000000001, 11.504250000000004, 0 ], [ 4.83769, 12.683749999999998, 0 ], [ 3.52016, 2.7307300000000003, 0.8342799999999999 ], [ 7.57656, 4.23503, 0.8342799999999999 ], [ 0.5362400000000002, 9.69649, 0.8342799999999999 ], [ 4.59263, 11.20079, 0.8342799999999999 ], [ 5.98999, 2.14068, 3.46632 ], [ 1.93359, 4.82508, 3.46632 ], [ 6.179200000000001, 9.10644, 3.46632 ], [ 2.1228, 11.79084, 3.46632 ], [ 2.57493, 1.20836, 3.53075 ], [ 6.63133, 5.7574, 3.53075 ], [ 1.48147, 8.17412, 3.53075 ], [ 5.537860000000001, 12.72316, 3.53075 ], [ 4.61629, 2.56707, 4.31177 ], [ 1.9332, 3.32431, 4.31177 ], [ 5.989600000000001, 3.64145, 4.31177 ], [ 0.5599, 4.398690000000001, 4.31177 ], [ 7.5529, 9.53283, 4.31177 ], [ 2.1232, 10.29007, 4.31177 ], [ 6.17959, 10.60721, 4.31177 ], [ 3.4965, 11.36445, 4.31177 ], [ 2.57493, 1.20836, 5.09279 ], [ 6.63133, 5.7574, 5.09279 ], [ 1.48147, 8.17412, 5.09279 ], [ 5.537860000000001, 12.72316, 5.09279 ], [ 5.98999, 2.14068, 5.15722 ], [ 1.93359, 4.82508, 5.15722 ], [ 6.179200000000001, 9.10644, 5.15722 ], [ 2.1228, 11.79084, 5.15722 ], [ 3.52016, 2.7307300000000003, 7.78926 ], [ 7.57656, 4.23503, 7.78926 ], [ 0.5362400000000002, 9.69649, 7.78926 ], [ 4.59263, 11.20079, 7.78926 ], [ 3.1008, 2.26577, 0 ], [ 7.1572000000000005, 4.69999, 0 ], [ 0.9556, 9.23153, 0 ], [ 5.01199, 11.66575, 0 ], [ 5.65358, 2.64813, 4.31177 ], [ 1.59718, 4.31763, 4.31177 ], [ 6.515610000000001, 9.61389, 4.31177 ], [ 2.45921, 11.283390000000002, 4.31177 ], [ 2.8391700000000006, 1.75415, 4.31177 ], [ 6.895570000000001, 5.21161, 4.31177 ], [ 1.2172200000000002, 8.71991, 4.31177 ], [ 5.27362, 12.17737, 4.31177 ], [ 7.444160000000001, 0.9410500000000002, 1.16433 ], [ 3.3877600000000005, 6.024710000000001, 1.16433 ], [ 4.72503, 7.906810000000001, 1.16433 ], [ 0.66863, 12.990470000000002, 1.16433 ], [ 7.444160000000001, 0.9410500000000002, 7.45921 ], [ 3.3877600000000005, 6.024710000000001, 7.45921 ], [ 4.72503, 7.906810000000001, 7.45921 ], [ 0.66863, 12.990470000000002, 7.45921 ], [ 5.6230400000000005, 0.5180900000000002, 1.84703 ], [ 1.56664, 6.44767, 1.84703 ], [ 6.54615, 7.48385, 1.84703 ], [ 2.48975, 13.41343, 1.84703 ], [ 0.34378, 2.46936, 1.9310799999999997 ], [ 4.400180000000001, 4.4964, 1.9310799999999997 ], [ 3.71262, 9.43512, 1.9310799999999997 ], [ 7.769010000000001, 11.46216, 1.9310799999999997 ], [ 0.34378, 2.46936, 6.69246 ], [ 4.400180000000001, 4.4964, 6.69246 ], [ 3.71262, 9.43512, 6.69246 ], [ 7.769010000000001, 11.46216, 6.69246 ], [ 5.6230400000000005, 0.5180900000000002, 6.77651 ], [ 1.56664, 6.44767, 6.77651 ], [ 6.54615, 7.48385, 6.77651 ], [ 2.48975, 13.41343, 6.77651 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]
2024-11-01 00:00:00
[ 0.5263157894736842, 0.10526315789473684, 0.05263157894736842, 0.10526315789473684, 0.21052631578947367 ]
[ [ 14.24694956, 0, 0 ], [ 0, 12.62490155, 0 ], [ 0, 0, 11.7526428 ] ]
-365.704
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[ [ -0.007908, 0.086128, 0 ], [ 0.103413, -0.050169, 0 ], [ 0.103413, 0.050169, 0 ], [ -0.007908, -0.086128, 0 ], [ 0.007908, 0.086128, 0 ], [ -0.103413, -0.050169, 0 ], [ -0.103413, 0.050169, 0 ], [ 0.007908, -0.086128, 0 ], [ -0.041172, -0.032762, -0.069645 ], [ -0.041172, 0.032762, -0.069645 ], [ 0.041172, -0.032762, -0.069645 ], [ 0.041172, 0.032762, -0.069645 ], [ -0.033181, 0.046035, 0.09225 ], [ -0.033181, -0.046035, 0.09225 ], [ 0.033181, 0.046035, 0.09225 ], [ 0.033181, -0.046035, 0.09225 ], [ -0.001534, 0.026824, 0.028963 ], [ -0.001534, -0.026824, 0.028963 ], [ 0.001534, 0.026824, 0.028963 ], [ 0.001534, -0.026824, 0.028963 ], [ 0.09838, 0.020442, 0 ], [ -0.023708, 0.052643, 0 ], [ -0.023708, -0.052643, 0 ], [ 0.09838, -0.020442, 0 ], [ -0.09838, 0.020442, 0 ], [ 0.023708, 0.052643, 0 ], [ 0.023708, -0.052643, 0 ], [ -0.09838, -0.020442, 0 ], [ -0.001534, 0.026824, -0.028963 ], [ -0.001534, -0.026824, -0.028963 ], [ 0.001534, 0.026824, -0.028963 ], [ 0.001534, -0.026824, -0.028963 ], [ -0.033181, 0.046035, -0.09225 ], [ -0.033181, -0.046035, -0.09225 ], [ 0.033181, 0.046035, -0.09225 ], [ 0.033181, -0.046035, -0.09225 ], [ -0.041172, -0.032762, 0.069645 ], [ -0.041172, 0.032762, 0.069645 ], [ 0.041172, -0.032762, 0.069645 ], [ 0.041172, 0.032762, 0.069645 ], [ -0.026048, -0.008749, 0 ], [ -0.026048, 0.008749, 0 ], [ 0.026048, -0.008749, 0 ], [ 0.026048, 0.008749, 0 ], [ -0.020084, -0.080172, 0 ], [ -0.020084, 0.080172, 0 ], [ 0.020084, -0.080172, 0 ], [ 0.020084, 0.080172, 0 ], [ -0.036483, -0.033108, 0 ], [ -0.036483, 0.033108, 0 ], [ 0.036483, -0.033108, 0 ], [ 0.036483, 0.033108, 0 ], [ 0.044351, -0.048083, -0.07585 ], [ 0.044351, 0.048083, -0.07585 ], [ -0.044351, -0.048083, -0.07585 ], [ -0.044351, 0.048083, -0.07585 ], [ 0.044351, -0.048083, 0.07585 ], [ 0.044351, 0.048083, 0.07585 ], [ -0.044351, -0.048083, 0.07585 ], [ -0.044351, 0.048083, 0.07585 ], [ -0.019533, 0.005335, -0.010259 ], [ -0.019533, -0.005335, -0.010259 ], [ 0.019533, 0.005335, -0.010259 ], [ 0.019533, -0.005335, -0.010259 ], [ -0.010189, 0.026357, 0.008432 ], [ -0.010189, -0.026357, 0.008432 ], [ 0.010189, 0.026357, 0.008432 ], [ 0.010189, -0.026357, 0.008432 ], [ -0.010189, 0.026357, -0.008432 ], [ -0.010189, -0.026357, -0.008432 ], [ 0.010189, 0.026357, -0.008432 ], [ 0.010189, -0.026357, -0.008432 ], [ -0.019533, 0.005335, 0.010259 ], [ -0.019533, -0.005335, 0.010259 ], [ 0.019533, 0.005335, 0.010259 ], [ 0.019533, -0.005335, 0.010259 ] ]
null
null
pbe
false
74af740e34517537feb47ed40b926d87_55_P8H40S16N8O4
[ "Ag", "Se", "Sm" ]
9
ABC
AgSeSm
Ag1 Se1 Sm1
3
[ 1, 1, 1 ]
3
[ [ 7.791159071, 0, 0 ], [ -3.895579535, 6.74734168, 0 ], [ 0, 0, 3.908853467 ] ]
oqmd-6411620
[ [ 1.9704299999999997, 0, 0 ], [ -0.9852135932895874, 1.7064400000000002, 0 ], [ 2.9103600000000003, 5.0409, 0 ], [ 3.89558, 2.24911, 0 ], [ 2.510349921420058e-17, 4.498230000000001, 0 ], [ 0, 0, 1.9544299999999997 ], [ 4.72123, 0, 1.9544299999999997 ], [ 1.5349600000000008, 2.65864, 1.9544299999999997 ], [ -2.360612045476627, 4.0887, 1.9544299999999997 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"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"]}]
[ "Ag", "Ag", "Ag", "Se", "Se", "Se", "Sm", "Sm", "Sm" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 9.60245202, 0, 0 ], [ 0, 9.60245202, 0 ], [ 0, 0, 5.72802829 ] ]
-39.7657
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.014026, 0, 0 ], [ -0.007013, 0.012147, 0 ], [ -0.007013, -0.012147, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.007027, 0, 0 ], [ 0.003513, 0.006085, 0 ], [ 0.003513, -0.006085, 0 ] ]
0.004717
null
pbe
true
e04ff6fced6660f1c5067540c5f73e57_189_Sm3Ag3Se3
[ "Be", "Cd", "Tb" ]
3
ABC
BeCdTb
Be1 Cd1 Tb1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.184184, 3.184184 ], [ 3.184184, 0, 3.184184 ], [ 3.184184, 3.184184, 0 ] ]
oqmd-4186647
[ [ 0, 0, 0 ], [ 1.5920900000000002, 1.5920900000000002, 1.5920900000000002 ], [ 4.77628, 4.77628, 4.77628 ] ]
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]
[ "Be", "Cd", "Tb" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 14.07586, 0, 0 ], [ 0, 14.07586, 0 ], [ 0, 0, 14.07586 ] ]
-9.04134
[ 0.01, 0.004, 0.017 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.06554
null
pbe
true
56c39c9b52d3f821492a7be5f7a9fd2d_216_Tb1Be1Cd1
[ "Dy", "Pd", "Zr" ]
3
ABC
DyPdZr
Dy1 Pd1 Zr1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.343262618, 3.343262618 ], [ 3.343262618, 0, 3.343262618 ], [ 3.343262618, 3.343262618, 0 ] ]
oqmd-7351622
[ [ 3.34326, 3.34326, 3.3432600000000003 ], [ 1.67163, 1.67163, 1.6716300000000002 ], [ 0, 0, 0 ] ]
[{"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": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]
[ "Dy", "Pd", "Zr" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 8.49166592, 0, 0 ], [ 0, 8.49166592, 0 ], [ 0, 0, 8.49166592 ] ]
-18.9505
[ 0.016, 0.001, 0.034 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.079756
null
pbe
true
83c04866b004af86cd951176cf03ba67_216_Dy1Zr1Pd1
[ "Al", "Re", "U" ]
3
ABC
AlReU
Al1 Re1 U1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.11436723, 3.11436723 ], [ 3.11436723, 0, 3.11436723 ], [ 3.11436723, 3.11436723, 0 ] ]
oqmd-6938293
[ [ 0, 0, 0 ], [ 1.5571800000000002, 1.5571800000000002, 1.5571800000000002 ], [ 4.67155, 4.67155, 4.67155 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]
[ "Al", "Re", "U" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 44.36211009, 0, 0 ], [ 0, 44.36211009, 0 ], [ 0, 0, 44.36211009 ] ]
-25.3309
[ 0.024, -0.219, 1.917 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.00789
null
pbe
true
11f4c14f17c282fa57a2b00bde777e4a_216_U1Al1Re1
[ "B", "Be", "Ta" ]
6
A4BC
B4BeTa
B4 Be1 Ta1
3
[ 1, 1, 1 ]
3
[ [ 2.977753948, 0, 0 ], [ -1.488876974, 2.578810565, 0 ], [ 0, 0, 6.513495741 ] ]
oqmd-8048250
[ [ 1.4888799999999998, 0.8596, 1.4925 ], [ -1.6031113516513563e-16, 1.71921, 1.4925 ], [ 1.4888799999999998, 0.8596, 5.020999999999999 ], [ -1.6031113516513563e-16, 1.71921, 5.020999999999999 ], [ 0, 0, 0 ], [ 0, 0, 3.25675 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "B", "B", "B", "B", "Be", "Ta" ]
2024-11-01 00:00:00
[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ [ 14.34418832, 0, 0 ], [ 0, 14.34418832, 0 ], [ 0, 0, 4.91624545 ] ]
-43.7532
[ 0, 0, 0, 0, 0, -0.001 ]
[ [ 0, 0, 0.004032 ], [ 0, 0, 0.004032 ], [ 0, 0, -0.004032 ], [ 0, 0, -0.004032 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.007123
null
pbe
true
c011000a15a038019d26c38aec563988_191_Ta1Be1B4
[ "As", "O", "Tl", "W" ]
8
ABCD
AsOTlW
As1 O1 Tl1 W1
4
[ 1, 1, 1 ]
3
[ [ 3.913582835, 0, 0 ], [ 0, 3.913582835, 0 ], [ 0, 0, 9.692186535 ] ]
oqmd-9638089
[ [ 0, 0, 4.84609 ], [ 1.95679, 1.95679, 4.84609 ], [ 0, 1.95679, 3.05302 ], [ 1.95679, 0, 6.63917 ], [ 0, 0, 0 ], [ 1.95679, 1.95679, 0 ], [ 1.95679, 0, 1.15685 ], [ 0, 1.95679, 8.53534 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "W", "W", "As", "As", "O", "O", "Tl", "Tl" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 9.44851, 0, 0 ], [ 0, 9.44851, 0 ], [ 0, 0, 21.8051 ] ]
-49.5915
[ 0, 0, 0, 0, 0, 0, 0.001, 0.001 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.003483 ], [ 0, 0, -0.003483 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.003291 ], [ 0, 0, 0.003291 ] ]
0.024533
null
pbe
false
edec958d81560fc7af91f821726d27f1_129_Tl2As2W2O2
[ "Ni", "Pt", "Sm" ]
6
A3B2C
Ni2Pt3Sm
Ni2 Pt3 Sm1
3
[ 1, 1, 1 ]
3
[ [ 5.332998043, 0, 0 ], [ -2.666499021, 4.618511783, 0 ], [ 0, 0, 4.090372288 ] ]
oqmd-5386016
[ [ 2.6665000000000005, 1.5394999999999983, 0 ], [ -4.834402441959833e-17, 3.0790100000000007, 0 ], [ 2.6665000000000005, 0, 2.0451900000000016 ], [ -1.3332518825435815, 2.3092600000000014, 2.0451900000000016 ], [ 1.3332499999999985, 2.3092600000000014, 2.0451900000000016 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
[ "Ni", "Ni", "Pt", "Pt", "Pt", "Sm" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.5, 0.16666666666666666 ]
[ [ -17.8481713, 0, 0 ], [ 0, -17.8481713, 0 ], [ 0, 0, -10.29674012 ] ]
-37.8067
[ -0.002, -0.002, -0.001, -0.001, -0.001, 0.001 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.009257
null
pbe
true
d57cfc140720dd5a60c8954f33897a52_191_Sm1Ni2Pt3
[ "Pd", "Ru", "Sc" ]
3
ABC
PdRuSc
Pd1 Ru1 Sc1
3
[ 1, 1, 1 ]
3
[ [ 2.168691, 1.252094, 3.541458 ], [ -2.168691, 1.252094, 3.541458 ], [ 0, -2.504189, 3.541458 ] ]
oqmd-3970559
[ [ 0, 0, 0 ], [ -2.195573743040284e-17, -1.4322659326999062e-16, 2.6560900000000003 ], [ 3.5790858558955026e-17, -2.771403820302668e-16, 7.96827 ] ]
[{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Pd", "Ru", "Sc" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 16.53198, 0, 0 ], [ 0, 16.53198, 0 ], [ 0, 0, 16.53199 ] ]
-20.3566
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.03459
null
pbe
false
d16f7989c9759906d4aebfa14a87e264_216_Sc1Pd1Ru1
[ "B", "Rh", "Ru" ]
4
A2BC
BRh2Ru
B1 Rh2 Ru1
3
[ 1, 1, 1 ]
3
[ [ 0, 2.929447, 2.929447 ], [ 2.929447, 0, 2.929447 ], [ 2.929447, 2.929447, 0 ] ]
oqmd-2318624
[ [ 2.929450000000001, 2.929450000000001, 2.929450000000001 ], [ 0, 0, 0 ], [ 4.394180000000002, 4.394180000000002, 4.394180000000002 ], [ 1.4647199999999991, 1.4647199999999991, 1.4647199999999991 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]
[ "B", "Rh", "Rh", "Ru" ]
2024-11-01 00:00:00
[ 0.25, 0.5, 0.25 ]
[ [ 11.89743, 0, 0 ], [ 0, 11.89743, 0 ], [ 0, 0, 11.89743 ] ]
-28.4416
[ 0.002, 0.048, 0.022, 0.065 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.147291
null
pbe
false
34e20efc78305cd0ed1eb2003a969f8e_216_B1Ru1Rh2
[ "B", "Rh", "Yb" ]
54
A4B4C
B4Rh4Yb
B4 Rh4 Yb1
3
[ 1, 1, 1 ]
3
[ [ 3.731052221, -11.238707521, 0 ], [ 3.731052221, 11.238707521, 0 ], [ 0, 0, 7.499364863 ] ]
oqmd-9867669
[ [ 2.4740999999999995, -6.260989999999999, 1.03853 ], [ 4.988, 6.260989999999998, 1.03853 ], [ 2.6369499999999997, -1.2047600000000005, 1.2292000000000003 ], [ 4.82515, 1.2047599999999994, 1.2292000000000003 ], [ 1.0277499999999995, 2.487909999999999, 1.28202 ], [ 6.43435, -2.487910000000003, 1.28202 ], [ 2.7033, -2.4879100000000003, 2.46766 ], [ 4.7588, 2.487909999999998, 2.46766 ], [ 1.0941, 1.2047599999999994, 2.52048 ], [ 6.368, -1.204760000000003, 2.52048 ], [ 4.988, -4.9777200000000015, 2.71115 ], [ 2.4740999999999995, 4.977719999999999, 2.71115 ], [ 2.4741, -4.977720000000001, 4.78821 ], [ 4.988, 4.977719999999999, 4.78821 ], [ 1.0941, -1.2047600000000007, 4.97888 ], [ 6.368, 1.2047599999999994, 4.97888 ], [ 2.7033, 2.4879099999999994, 5.0317 ], [ 4.7588, -2.487910000000002, 5.0317 ], [ 1.02775, -2.48791, 6.217340000000001 ], [ 6.43435, 2.487909999999998, 6.217340000000001 ], [ 2.63695, 1.2047599999999985, 6.27016 ], [ 4.82515, -1.204760000000002, 6.27016 ], [ 4.988, -6.26099, 6.46083 ], [ 2.4741, 6.260989999999998, 6.46083 ], [ 1.13218, -2.82874, 0.85971 ], [ 6.3299199999999995, 2.828739999999997, 0.85971 ], [ 2.63916, 0.950729999999999, 0.92883 ], [ 4.82294, -0.9507300000000024, 0.92883 ], [ 4.605079999999999, -6.557590000000001, 1.14194 ], [ 2.85702, 6.557589999999999, 1.14194 ], [ 2.85702, -4.681120000000001, 2.60774 ], [ 4.60508, 4.681119999999998, 2.60774 ], [ 1.09189, -0.95073, 2.82085 ], [ 6.37021, 0.9507299999999976, 2.82085 ], [ 2.59887, 2.82874, 2.88997 ], [ 4.86323, -2.828740000000002, 2.88997 ], [ 2.59887, -2.8287400000000007, 4.60939 ], [ 4.86323, 2.8287399999999994, 4.60939 ], [ 1.09189, 0.9507299999999992, 4.67851 ], [ 6.37021, -0.9507300000000034, 4.67851 ], [ 4.605079999999999, -4.681120000000001, 4.89162 ], [ 2.85702, 4.681119999999999, 4.89162 ], [ 2.857019999999999, -6.557589999999999, 6.35742 ], [ 4.60508, 6.5575899999999985, 6.35742 ], [ 2.63916, -0.9507300000000012, 6.57053 ], [ 4.82294, 0.9507299999999996, 6.57053 ], [ 1.13218, 2.82874, 6.6396500000000005 ], [ 6.32992, -2.828740000000004, 6.6396500000000005 ], [ 0, 0, 0 ], [ 3.73105, -3.7503100000000007, 0 ], [ 3.73105, 3.7503099999999985, 0 ], [ 3.73105, -7.488400000000001, 3.749680000000001 ], [ 3.73105, -1.5414381245125962e-15, 3.749680000000001 ], [ 3.73105, 7.488399999999999, 3.749680000000001 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]
[ "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Yb", "Yb", "Yb", "Yb", "Yb", "Yb" ]
2024-11-01 00:00:00
[ 0.4444444444444444, 0.4444444444444444, 0.1111111111111111 ]
[ [ 9.8956745, 0, 0 ], [ 0, 10.52906225, 0 ], [ 0, 0, 9.79330388 ] ]
-374.109
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[ [ 0.006344, -0.002347, 0.002001 ], [ -0.006344, 0.002347, 0.002001 ], [ -0.00572, -0.010149, 0.01129 ], [ 0.00572, 0.010149, 0.01129 ], [ 0.005419, -0.004678, -0.00451 ], [ -0.005419, 0.004678, -0.00451 ], [ -0.005419, 0.004678, 0.00451 ], [ 0.005419, -0.004678, 0.00451 ], [ 0.00572, 0.010149, -0.01129 ], [ -0.00572, -0.010149, -0.01129 ], [ -0.006344, 0.002347, -0.002001 ], [ 0.006344, -0.002347, -0.002001 ], [ 0.006344, 0.002347, 0.002001 ], [ -0.006344, -0.002347, 0.002001 ], [ 0.00572, -0.010149, 0.01129 ], [ -0.00572, 0.010149, 0.01129 ], [ -0.005419, -0.004678, -0.00451 ], [ 0.005419, 0.004678, -0.00451 ], [ 0.005419, 0.004678, 0.00451 ], [ -0.005419, -0.004678, 0.00451 ], [ -0.00572, 0.010149, -0.01129 ], [ 0.00572, -0.010149, -0.01129 ], [ -0.006344, -0.002347, -0.002001 ], [ 0.006344, 0.002347, -0.002001 ], [ 0.003731, 0.018668, 0.023627 ], [ -0.003731, -0.018668, 0.023627 ], [ -0.006022, 0.044914, 0.005898 ], [ 0.006022, -0.044914, 0.005898 ], [ 0.020891, 0.010193, 0.005556 ], [ -0.020891, -0.010193, 0.005556 ], [ -0.020891, -0.010193, -0.005556 ], [ 0.020891, 0.010193, -0.005556 ], [ 0.006022, -0.044914, -0.005898 ], [ -0.006022, 0.044914, -0.005898 ], [ -0.003731, -0.018668, -0.023627 ], [ 0.003731, 0.018668, -0.023627 ], [ -0.003731, 0.018668, 0.023627 ], [ 0.003731, -0.018668, 0.023627 ], [ 0.006022, 0.044914, 0.005898 ], [ -0.006022, -0.044914, 0.005898 ], [ 0.020891, -0.010193, 0.005556 ], [ -0.020891, 0.010193, 0.005556 ], [ -0.020891, 0.010193, -0.005556 ], [ 0.020891, -0.010193, -0.005556 ], [ -0.006022, -0.044914, -0.005898 ], [ 0.006022, 0.044914, -0.005898 ], [ 0.003731, -0.018668, -0.023627 ], [ -0.003731, 0.018668, -0.023627 ], [ 0, 0, 0 ], [ 0, -0.009704, 0 ], [ 0, 0.009704, 0 ], [ 0, 0.009704, 0 ], [ 0, 0, 0 ], [ 0, -0.009704, 0 ] ]
0.009699
null
pbe
false
c4da8a348de78fce5e582d0caf65f3e9_68_Yb6B24Rh24
[ "Ho", "Ni", "Tc" ]
3
ABC
HoNiTc
Ho1 Ni1 Tc1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.132070325, 3.132070325 ], [ 3.132070325, 0, 3.132070325 ], [ 3.132070325, 3.132070325, 0 ] ]
oqmd-7347710
[ [ 0, 0, 0 ], [ 1.5660400000000003, 1.5660400000000003, 1.5660400000000003 ], [ 4.69811, 4.69811, 4.69811 ] ]
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
[ "Ho", "Ni", "Tc" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ -11.08744204, 0, 0 ], [ 0, -11.08744204, 0 ], [ 0, 0, -11.08744204 ] ]
-17.4402
[ 0.075, 0.309, 1.825 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.25815
null
pbe
true
6662d2296438a596620bd64f2d80e3af_216_Ho1Tc1Ni1
[ "Au", "Ba", "Re" ]
4
A2BC
AuBa2Re
Au1 Ba2 Re1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.793272957, 3.793272957 ], [ 3.793272957, 0, 3.793272957 ], [ 3.793272957, 3.793272957, 0 ] ]
oqmd-5277517
[ [ 1.8966400000000017, 1.8966400000000017, 1.8966400000000017 ], [ 0, 0, 0 ], [ 5.689910000000004, 5.689910000000004, 5.689910000000004 ], [ 3.793270000000003, 3.793270000000003, 3.793270000000003 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}]
[ "Au", "Ba", "Ba", "Re" ]
2024-11-01 00:00:00
[ 0.25, 0.5, 0.25 ]
[ [ 9.56171652, 0, 0 ], [ 0, 9.56171652, 0 ], [ 0, 0, 9.56171652 ] ]
-16.1702
[ 0.037, -0.075, 0.055, 2.021 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.15522
null
pbe
true
4aa9b31016ff7791d42a4a0dda7860e7_216_Ba2Re1Au1
[ "Cd", "K", "Te", "Y" ]
24
A3BCD
CdKTe3Y
Cd1 K1 Te3 Y1
4
[ 1, 1, 1 ]
3
[ [ 8.777970888, 0, 0 ], [ 0, 4.740480607, 0 ], [ 0, 0, 18.665204974 ] ]
oqmd-7687300
[ [ 0.57647, 1.1851200000000002, 3.01287 ], [ 4.965450000000001, 1.1851200000000002, 6.319730000000001 ], [ 3.81252, 3.55536, 12.34547 ], [ 8.201500000000001, 3.55536, 15.65233 ], [ 3.75251, 3.55536, 3.57921 ], [ 8.14149, 3.55536, 5.75339 ], [ 0.63648, 1.1851200000000002, 12.91181 ], [ 5.025460000000001, 1.1851200000000002, 15.08599 ], [ 3.24467, 1.1851200000000002, 1.03586 ], [ 8.760150000000001, 3.55536, 1.41933 ], [ 6.3853100000000005, 1.1851200000000002, 3.858200000000001 ], [ 1.99632, 1.1851200000000002, 5.474400000000001 ], [ 4.37116, 3.55536, 7.913270000000001 ], [ 7.63365, 1.1851200000000002, 8.29674 ], [ 1.14432, 3.55536, 10.368460000000002 ], [ 4.40681, 1.1851200000000002, 10.75193 ], [ 6.78165, 3.55536, 13.1908 ], [ 2.39266, 3.55536, 14.807000000000002 ], [ 0.01782, 1.1851200000000002, 17.245869999999996 ], [ 5.5333, 3.55536, 17.629340000000003 ], [ 6.419310000000001, 1.1851200000000002, 0.7496200000000001 ], [ 2.03032, 1.1851200000000002, 8.58298 ], [ 6.74765, 3.55536, 10.08222 ], [ 2.35866, 3.55536, 17.91558 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Cd", "Cd", "Cd", "Cd", "K", "K", "K", "K", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Y", "Y", "Y", "Y" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
[ [ 3.02140178, 0, 0 ], [ 0, 5.10597138, 0 ], [ 0, 0, 4.55090284 ] ]
-94.62
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.015051, 0, -0.012294 ], [ -0.015051, 0, 0.012294 ], [ 0.015051, 0, -0.012294 ], [ 0.015051, 0, 0.012294 ], [ -0.006558, 0, 0.000914 ], [ -0.006558, 0, -0.000914 ], [ 0.006558, 0, 0.000914 ], [ 0.006558, 0, -0.000914 ], [ 0.024135, 0, -0.003527 ], [ -0.004965, 0, 0.016492 ], [ 0.001866, 0, -0.033905 ], [ 0.001866, 0, 0.033905 ], [ -0.004965, 0, -0.016492 ], [ 0.024135, 0, 0.003527 ], [ -0.024135, 0, -0.003527 ], [ 0.004965, 0, 0.016492 ], [ -0.001866, 0, -0.033905 ], [ -0.001866, 0, 0.033905 ], [ 0.004965, 0, -0.016492 ], [ -0.024135, 0, 0.003527 ], [ -0.009463, 0, 0.017462 ], [ -0.009463, 0, -0.017462 ], [ 0.009463, 0, 0.017462 ], [ 0.009463, 0, -0.017462 ] ]
0.003171
null
pbe
true
c83d431a3ec6efc73393b1ed6496a670_62_K4Y4Cd4Te12
[ "Ba", "Ho", "Rb" ]
3
ABC
BaHoRb
Ba1 Ho1 Rb1
3
[ 1, 1, 1 ]
3
[ [ 0, 4.661852528, 4.661852528 ], [ 4.661852528, 0, 4.661852528 ], [ 4.661852528, 4.661852528, 0 ] ]
oqmd-4956883
[ [ 2.3309300000000004, 2.3309300000000004, 2.3309300000000004 ], [ 0, 0, 0 ], [ 6.99278, 6.99278, 6.99278 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
[ "Ba", "Ho", "Rb" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 0.54608618, 0, 0 ], [ 0, 0.54608618, 0 ], [ 0, 0, 0.54608618 ] ]
-4.65867
[ 0.102, 0.472, 0.02 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.4235
null
pbe
true
151b0a3bb352ef3a8e0a1e4749eab522_216_Rb1Ba1Ho1
[ "Re", "Se" ]
12
A2B
ReSe2
Re1 Se2
2
[ 1, 1, 1 ]
3
[ [ 6.286581342, 0, 0 ], [ 0, 6.184995335, 0 ], [ -2.513494499, 0, 5.839861299 ] ]
oqmd-8115418
[ [ 4.03516, 0.01047, 1.21758 ], [ 0.99468, 3.10297, 1.7023499999999998 ], [ 2.7784100000000005, 3.08203, 4.137509999999999 ], [ -0.2620700000000001, 6.174529999999999, 4.622279999999999 ], [ 5.0734, 2.27035, 0.70192 ], [ 1.7501700000000002, 0.8651599999999999, 1.0254799999999995 ], [ 3.27966, 3.95766, 1.8944499999999995 ], [ -0.04356999999999975, 5.36285, 2.2180099999999996 ], [ 3.81665, 0.82215, 3.6218499999999993 ], [ 0.4934300000000004, 2.22734, 3.94541 ], [ 2.0229100000000004, 5.31984, 4.81438 ], [ -1.30031, 3.914649999999999, 5.13794 ] ]
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
[ "Re", "Re", "Re", "Re", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.6666666666666666 ]
[ [ 8.64618482, 0, -0.62090775 ], [ 0, 10.60091221, 0 ], [ -0.62090775, 0, 8.82270927 ] ]
-79.6636
[ 0.001, 0.001, 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.029698, 0.013313, 0.000336 ], [ -0.029698, 0.013313, -0.000336 ], [ 0.029698, -0.013313, 0.000336 ], [ -0.029698, -0.013313, -0.000336 ], [ 0.018061, 0.001053, -0.01457 ], [ 0.004356, 0.005125, 0.001232 ], [ -0.004356, 0.005125, -0.001232 ], [ -0.018061, 0.001053, 0.01457 ], [ 0.018061, -0.001053, -0.01457 ], [ 0.004356, -0.005125, 0.001232 ], [ -0.004356, -0.005125, -0.001232 ], [ -0.018061, -0.001053, 0.01457 ] ]
0.003002
null
pbe
true
9ae64056464e0582861e6c152000dab4_14_Re4Se8
[ "As", "Cr", "Mn", "O" ]
8
ABCD
AsCrMnO
As1 Cr1 Mn1 O1
4
[ 1, 1, 1 ]
3
[ [ 3.643722835, 0, 0 ], [ 0, 6.221460319, 0 ], [ 0, 0, 5.817475277 ] ]
oqmd-7136172
[ [ 0, 4.45921, 2.1283900000000004 ], [ 0, 1.7622500000000003, 5.03713 ], [ 1.82186, 3.0806000000000004, 0.6794299999999999 ], [ 1.82186, 3.14086, 3.58817 ], [ 0, 0.8101100000000001, 2.33482 ], [ 0, 5.41135, 5.243560000000001 ], [ 1.82186, 1.7135800000000003, 2.15246 ], [ 1.82186, 4.50788, 5.0612 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "As", "As", "Cr", "Cr", "Mn", "Mn", "O", "O" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 20.90641705, 0, 0 ], [ 0, 19.31754916, 0 ], [ 0, 0, 14.48206453 ] ]
-55.5435
[ -0.223, -0.224, 3.51, 3.519, 4.524, 4.521, -0.001, -0.001 ]
[ [ 0, -0.01815, 0.007511 ], [ 0, 0.01815, 0.007511 ], [ 0, 0.021176, 0.010544 ], [ 0, -0.021176, 0.010544 ], [ 0, 0.032781, -0.029931 ], [ 0, -0.032781, -0.029931 ], [ 0, -0.02043, 0.011876 ], [ 0, 0.02043, 0.011876 ] ]
16.0408
null
pbe
false
ea8cf303680e939a2c8893e1bffd625c_26_Mn2Cr2As2O2
[ "As", "Li", "O" ]
8
A2BC
As2LiO
As2 Li1 O1
3
[ 1, 1, 1 ]
3
[ [ 3.720876249, -3.561706824, 0 ], [ 3.720876249, 3.561706824, 0 ], [ -1.641185167, 0, 5.747990682 ] ]
oqmd-5071873
[ [ 3.594339999999999, -1.4891399999999977, 0.31438999999999995 ], [ 3.594339999999999, 1.4891399999999972, 0.31438999999999995 ], [ 3.163229999999999, -1.6673478153946144e-16, 4.393440000000001 ], [ 5.638379999999996, 2.024938641852729e-16, 4.662840000000003 ], [ 1.578619999999997, 9.200071020730821e-17, 2.043089999999998 ], [ 5.361059999999999, 1.3640913429238224e-16, 2.124760000000003 ], [ 4.677650000000001, -1.74958, 1.6955399999999985 ], [ 4.677650000000001, 1.74958, 1.6955399999999985 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "As", "As", "As", "As", "Li", "Li", "O", "O" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 13.182526, 0, -6.57031205 ], [ 0, 13.73922309, 0 ], [ -6.57031205, 0, 25.17203851 ] ]
-38.5762
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.008244, 0.02922, -0.006122 ], [ -0.008244, -0.02922, -0.006122 ], [ 0.058779, 0, 0.004704 ], [ 0.026333, 0, -0.042773 ], [ -0.072235, 0, -0.011351 ], [ -0.032541, 0, 0.029953 ], [ 0.018076, -0.016901, 0.015855 ], [ 0.018076, 0.016901, 0.015855 ] ]
null
null
pbe
false
b399d1048b1b4e514038f85c116ba7ea_8_Li2As4O2
[ "As", "Mn", "O", "Rb" ]
8
ABCD
AsMnORb
As1 Mn1 O1 Rb1
4
[ 1, 1, 1 ]
3
[ [ 4.441427902, 0, 0 ], [ 0, 4.441427902, 0 ], [ 0, 0, 10.671952232 ] ]
oqmd-5091202
[ [ 0, 2.220709999999999, 4.037899999999998 ], [ 2.220709999999999, 0, 6.634049999999997 ], [ 0, 0, 5.3359800000000055 ], [ 2.220709999999999, 2.220709999999999, 5.3359800000000055 ], [ 0, 0, 0 ], [ 2.220709999999999, 2.220709999999999, 0 ], [ 2.220709999999999, 0, 1.5475200000000031 ], [ 0, 2.220709999999999, 9.124430000000002 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "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"]}]
[ "As", "As", "Mn", "Mn", "O", "O", "Rb", "Rb" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 10.28751264, 0, 0 ], [ 0, 10.28751264, 0 ], [ 0, 0, 8.00512537 ] ]
-36.1249
[ -0.254, -0.254, 4.332, 4.332, -0.105, -0.105, -0.009, -0.009 ]
[ [ 0, 0, -0.030919 ], [ 0, 0, 0.030919 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.032647 ], [ 0, 0, 0.032647 ] ]
7.997
null
pbe
false
c6eb0457ec03951099e6612a863c1f75_129_Rb2Mn2As2O2
[ "Au", "Co", "Ga", "Lu" ]
4
ABCD
AuCoGaLu
Au1 Co1 Ga1 Lu1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.271935, 3.271935 ], [ 3.271935, 0, 3.271935 ], [ 3.271935, 3.271935, 0 ] ]
oqmd-2484994
[ [ 3.271930000000003, 3.271930000000003, 3.271930000000003 ], [ 4.9079000000000015, 4.9079000000000015, 4.9079000000000015 ], [ 0, 0, 0 ], [ 1.6359699999999984, 1.6359699999999984, 1.6359699999999984 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
[ "Au", "Co", "Ga", "Lu" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 25.78414, 0, 0 ], [ 0, 25.78414, 0 ], [ 0, 0, 25.78414 ] ]
-18.9674
[ 0.016, 1.409, -0.02, -0.013 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.39468
null
pbe
true
a4e420d3dbd6664a2bcbfc9601517133_216_Lu1Ga1Co1Au1
[ "Ba", "Pb", "V" ]
4
A2BC
Ba2PbV
Ba2 Pb1 V1
3
[ 1, 1, 1 ]
3
[ [ 2.867434, 1.655514, 4.6825 ], [ -2.867434, 1.655514, 4.6825 ], [ 0, -3.311027, 4.6825 ] ]
oqmd-4063521
[ [ -7.485187221876249e-17, 5.626497869850952e-16, 7.0237700000000025 ], [ 1.3630968176183162e-16, -5.887842159264817e-16, 10.535630000000005 ], [ 1.229156190861382e-17, -1.2918193294827229e-15, 3.5118800000000028 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "Ba", "Ba", "Pb", "V" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 3.18239, 0, 0 ], [ 0, 3.18239, 0 ], [ 0, 0, 3.18239 ] ]
-15.4651
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.95803
null
pbe
false
8e5e66f65b50a1caba5820cb3131b081_216_Ba2V1Pb1
[ "Co", "Eu", "Si" ]
8
A2BC
CoEuSi2
Co1 Eu1 Si2
3
[ 1, 1, 1 ]
3
[ [ 2.105321234, -8.318497754, 0 ], [ 2.105321234, 8.318497754, 0 ], [ 0, 0, 3.946154762 ] ]
oqmd-8143504
[ [ 2.10532, 5.3254, 0.98654 ], [ 2.10532, -5.3254, 2.95962 ], [ 2.10532, 1.7939600000000002, 0.98654 ], [ 2.10532, -1.7939600000000002, 2.95962 ], [ 2.10532, -4.148530000000001, 0.98654 ], [ 2.10532, 7.61417, 0.98654 ], [ 2.10532, -7.61417, 2.95962 ], [ 2.10532, 4.148530000000001, 2.95962 ] ]
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Co", "Co", "Eu", "Eu", "Si", "Si", "Si", "Si" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 10.94632526, 0, 0 ], [ 0, 11.46445983, 0 ], [ 0, 0, 4.40230334 ] ]
-44.3963
[ -0.002, -0.002, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.015727, 0 ], [ 0, 0.015727, 0 ], [ 0, -0.003949, 0 ], [ 0, 0.003949, 0 ], [ 0, 0.034457, 0 ], [ 0, 0.018402, 0 ], [ 0, -0.018402, 0 ], [ 0, -0.034457, 0 ] ]
-0.00612
null
pbe
false
49396ff2b476cedc0af8b43f5b5f96d8_63_Eu2Co2Si4
[ "Li", "Ni", "Sb" ]
4
A2BC
LiNi2Sb
Li1 Ni2 Sb1
3
[ 1, 1, 1 ]
3
[ [ 3.854284, 0, 0 ], [ 0, 3.854284, 0 ], [ 0, 0, 3.612002 ] ]
oqmd-3010134
[ [ 0, 0, 0 ], [ 1.9271399999999992, 0, 1.805999999999999 ], [ 0, 1.9271399999999992, 1.805999999999999 ], [ 1.9271399999999992, 1.9271399999999992, 0 ] ]
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "Li", "Ni", "Ni", "Sb" ]
2024-11-01 00:00:00
[ 0.25, 0.5, 0.25 ]
[ [ 14.49992, 0, 0 ], [ 0, 14.49992, 0 ], [ 0, 0, 14.02104 ] ]
-18.1139
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.249956
null
pbe
true
6849d92da69e7c502267a66d1a890ed5_123_Li1Ni2Sb1
[ "Al", "Cu", "Li", "Pt", "Sc" ]
8
A2B2C2DE
Al2CuLiPt2Sc2
Al2 Cu1 Li1 Pt2 Sc2
5
[ 1, 1, 1 ]
3
[ [ 4.459297071, 0, 0 ], [ 0, 4.459297071, 0 ], [ 0, 0, 6.314777161 ] ]
oqmd-6814259
[ [ 0, 2.22965, 1.59125 ], [ 2.22965, 0, 4.72353 ], [ 2.22965, 2.22965, 3.1573900000000004 ], [ 0, 0, 0 ], [ 2.22965, 2.22965, 0 ], [ 0, 0, 3.1573900000000004 ], [ 2.22965, 0, 1.58119 ], [ 0, 2.22965, 4.73359 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"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"]}]
[ "Al", "Al", "Cu", "Li", "Pt", "Pt", "Sc", "Sc" ]
2024-11-01 00:00:00
[ 0.25, 0.125, 0.125, 0.25, 0.25 ]
[ [ 9.36809567, 0, 0 ], [ 0, 9.36809567, 0 ], [ 0, 0, 11.03132918 ] ]
-44.6473
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.015984 ], [ 0, 0, -0.015984 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.036313 ], [ 0, 0, 0.036313 ] ]
0.001624
null
pbe
true
228f525177fb76765c49a710dfd6ba6e_115_Li1Sc2Al2Cu1Pt2
[ "Pu", "Ru", "Ta" ]
3
ABC
PuRuTa
Pu1 Ru1 Ta1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.097161197, 3.097161197 ], [ 3.097161197, 0, 3.097161197 ], [ 3.097161197, 3.097161197, 0 ] ]
oqmd-5095270
[ [ 0, 0, 0 ], [ 1.548579999999999, 1.548579999999999, 1.548579999999999 ], [ 4.645740000000003, 4.645740000000003, 4.645740000000003 ] ]
[{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "Pu", "Ru", "Ta" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 45.58270267, 0, 0 ], [ 0, 45.58270267, 0 ], [ 0, 0, 45.58270267 ] ]
-32.9268
[ 4.339, -0.316, 0.142 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.14888
null
pbe
false
ee91735e5d2acebd81357357055dea57_216_Pu1Ta1Ru1
[ "K", "Mg", "Se", "Zr" ]
12
A3BCD
KMgSe3Zr
K1 Mg1 Se3 Zr1
4
[ 1, 1, 1 ]
3
[ [ 2.028142568, -7.525193591, 0 ], [ 2.028142568, 7.525193591, 0 ], [ 0, 0, 10.668068011 ] ]
oqmd-7407686
[ [ 2.0281399999999996, -3.79945, 2.6670199999999995 ], [ 2.02814, 3.79945, 8.001049999999998 ], [ 2.02814, 7.0072399999999995, 2.6670199999999995 ], [ 2.02814, -7.00724, 8.001049999999998 ], [ 2.0281399999999996, 5.659799999999999, 0.52594 ], [ 2.02814, 1.0314799999999995, 2.6670199999999995 ], [ 2.0281399999999996, 5.659799999999999, 4.8081 ], [ 2.02814, -5.6598, 5.85997 ], [ 2.0281399999999996, -1.0314800000000006, 8.001049999999998 ], [ 2.02814, -5.6598, 10.14213 ], [ 2.02814, -8.826298337598794e-16, 0 ], [ 2.02814, -8.826298337598794e-16, 5.33403 ] ]
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]
[ "K", "K", "Mg", "Mg", "Se", "Se", "Se", "Se", "Se", "Se", "Zr", "Zr" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
[ [ 0.70510733, 0, 0 ], [ 0, 1.47070929, 0 ], [ 0, 0, 0.84610996 ] ]
-57.9519
[ 0.002, 0.002, 0, 0, 0.001, -0.007, 0.001, 0.001, -0.007, 0.001, 0.625, 0.625 ]
[ [ 0, -0.029851, 0 ], [ 0, 0.029851, 0 ], [ 0, -0.003601, 0 ], [ 0, 0.003601, 0 ], [ 0, 0.036475, -0.012338 ], [ 0, -0.046136, 0 ], [ 0, 0.036475, 0.012338 ], [ 0, -0.036475, -0.012338 ], [ 0, 0.046136, 0 ], [ 0, -0.036475, 0.012338 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.996
null
pbe
true
d68f073c4ad7aa58cbee437590a1675c_63_K2Mg2Zr2Se6
[ "C", "Cd", "Sc", "Te" ]
8
A4B2CD
C2CdSc4Te
C2 Cd1 Sc4 Te1
4
[ 1, 1, 1 ]
3
[ [ 3.436204262, 0, 0 ], [ -1.718102131, 2.975840183, 0 ], [ 0, 0, 14.484864584 ] ]
oqmd-6820963
[ [ 1.7180999999999995, 0.99195, 3.82347 ], [ 1.7180999999999995, 0.99195, 10.66139 ], [ 0, 0, 0 ], [ -5.723398042274762e-17, 1.98389, 2.60131 ], [ 0, 0, 5.0064 ], [ 0, 0, 9.47846 ], [ -5.723398042274762e-17, 1.98389, 11.88355 ], [ -5.723398042274762e-17, 1.98389, 7.24243 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "C", "C", "Cd", "Sc", "Sc", "Sc", "Sc", "Te" ]
2024-11-01 00:00:00
[ 0.25, 0.125, 0.5, 0.125 ]
[ [ 4.82848499, 0, 0 ], [ 0, 4.82848499, 0 ], [ 0, 0, 4.23949354 ] ]
-52.7839
[ -0.004, -0.004, 0.03, 0.101, 0.009, 0.01, 0.1, 0.001 ]
[ [ 0, 0, 0.009735 ], [ 0, 0, -0.009735 ], [ 0, 0, 0 ], [ 0, 0, 0.013992 ], [ 0, 0, -0.005678 ], [ 0, 0, 0.005678 ], [ 0, 0, -0.013992 ], [ 0, 0, 0 ] ]
0.520734
null
pbe
true
18b5779b329a4b2c2eb776c58bd650da_187_Sc4Cd1Te1C2
[ "Ba", "Ga", "Zn" ]
10
A7B2C
Ba2Ga7Zn
Ba2 Ga7 Zn1
3
[ 1, 1, 1 ]
3
[ [ 4.589038088, 0, 0 ], [ 0, 4.589038088, 0 ], [ 0, 0, 10.868856229 ] ]
oqmd-9431031
[ [ 0, 2.2945200000000003, 2.7100799999999996 ], [ 2.2945200000000003, 0, 8.15878 ], [ 0, 0, 0 ], [ 2.2945200000000003, 0, 1.3717699999999995 ], [ 2.2945200000000003, 0, 4.01448 ], [ 0, 0, 5.434429999999999 ], [ 2.2945200000000003, 2.2945200000000003, 5.434429999999999 ], [ 0, 2.2945200000000003, 6.854379999999999 ], [ 0, 2.2945200000000003, 9.49709 ], [ 2.2945200000000003, 2.2945200000000003, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Ba", "Ba", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Zn" ]
2024-11-01 00:00:00
[ 0.2, 0.7, 0.1 ]
[ [ 7.89080524, 0, 0 ], [ 0, 7.89080524, 0 ], [ 0, 0, 8.21942455 ] ]
-30.5277
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.000768 ], [ 0, 0, -0.000768 ], [ 0, 0, 0 ], [ 0, 0, 0.021839 ], [ 0, 0, 0.041797 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.041797 ], [ 0, 0, -0.021839 ], [ 0, 0, 0 ] ]
null
null
pbe
true
baf43b80f46f4e94d48b9e21fc736f81_115_Ba2Zn1Ga7
[ "Ho", "Ni", "Zn" ]
6
A4BC
HoNi4Zn
Ho1 Ni4 Zn1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.4441362, 3.4441362 ], [ 3.4441362, 0, 3.4441362 ], [ 3.4441362, 3.4441362, 0 ] ]
oqmd-5369623
[ [ 0, 0, 0 ], [ 2.592150000000003, 2.592150000000003, 2.592150000000003 ], [ 2.592150000000003, 4.296119999999999, 4.296119999999999 ], [ 4.296119999999999, 2.592150000000003, 4.29612 ], [ 4.29612, 4.29612, 2.592150000000003 ], [ 5.166200000000001, 5.166200000000001, 5.166200000000004 ] ]
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Ho", "Ni", "Ni", "Ni", "Ni", "Zn" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]
[ [ 20.24929151, 0, 0 ], [ 0, 20.24929151, 0 ], [ 0, 0, 20.24929151 ] ]
-30.5351
[ -0.001, 0.002, 0.001, 0.002, 0.002, 0 ]
[ [ 0, 0, 0 ], [ -0.020927, -0.020927, -0.020927 ], [ -0.020927, 0.020927, 0.020927 ], [ 0.020927, -0.020927, 0.020927 ], [ 0.020927, 0.020927, -0.020927 ], [ 0, 0, 0 ] ]
0.011302
null
pbe
true
74c10220009c0ddc1a4e50dd092dc902_216_Ho1Zn1Ni4
[ "Ba", "N", "O", "W" ]
30
A2BCD
BaN2OW
Ba1 N2 O1 W1
4
[ 1, 1, 1 ]
3
[ [ 14.312501404, 0, 0 ], [ 0, 2.916965705, 5.088808571 ], [ 0, -2.916965705, 5.088808571 ] ]
oqmd-5627437
[ [ 5.050939999999998, 1.74989498199445e-17, 3.4303799999999987 ], [ 9.261560000000006, 1.74989498199445e-17, 3.4303799999999987 ], [ 2.0982100000000057, -8.714552548592083e-17, 6.837130000000004 ], [ 12.214289999999998, -8.714552548592083e-17, 6.837130000000004 ], [ 7.156250000000002, -1.6389488827968199e-16, 10.135799999999998 ], [ 0, -2.1250817657377367e-16, 10.155940000000005 ], [ 2.394479999999998, 9.741021722720238e-18, 1.6163600000000014 ], [ 11.918020000000007, 9.741021722720238e-18, 1.6163600000000014 ], [ 2.4269800000000017, 1.442789999999999, 4.186400000000001 ], [ 11.88552, 1.442789999999999, 4.186400000000001 ], [ 4.749899999999996, 1.4788300000000003, 5.8882100000000035 ], [ 9.562599999999994, 1.4788300000000003, 5.8882100000000035 ], [ 2.4269800000000017, -1.4427899999999985, 4.186400000000001 ], [ 11.88552, -1.4427899999999985, 4.186400000000001 ], [ 4.7323800000000045, 8.411014498710772e-17, 8.38831 ], [ 9.58012, 8.411014498710772e-17, 8.38831 ], [ 4.749899999999996, -1.4788300000000003, 5.8882100000000035 ], [ 9.562599999999994, -1.4788300000000003, 5.8882100000000035 ], [ 0, 1.2965499999999992, 2.614849999999999 ], [ 0, -1.2965499999999994, 2.614849999999999 ], [ 0, 7.51962380934466e-17, 4.880709999999999 ], [ 7.156250000000002, -7.401859732091864e-17, 5.21847 ], [ 7.156250000000002, 1.2950800000000011, 7.483669999999999 ], [ 7.156250000000002, -1.2950800000000011, 7.483669999999999 ], [ 3.587959999999993, 1.7046259517343981e-18, 0.17917999999999984 ], [ 10.724539999999998, 1.7046259517343981e-18, 0.17917999999999984 ], [ 1.5072799999999964, -1.7092415994818492e-17, 3.4618499999999957 ], [ 12.805219999999991, -1.7092415994818492e-17, 3.4618499999999957 ], [ 5.64726, -7.771074494789651e-17, 6.801590000000001 ], [ 8.665240000000002, -7.771074494789651e-17, 6.801590000000001 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "W", "W", "W", "W", "W", "W" ]
2024-11-01 00:00:00
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 36.96774317, 0, 0 ], [ 0, 37.00123914, 0 ], [ 0, 0, 36.6214778 ] ]
-258.427
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.004071, 0, 0.014773 ], [ 0.004071, 0, 0.014773 ], [ -0.012943, 0, 0.022326 ], [ 0.012943, 0, 0.022326 ], [ 0, 0, 0.001518 ], [ 0, 0, -0.001744 ], [ 0.022266, 0, 0.006904 ], [ -0.022266, 0, 0.006904 ], [ -0.006769, 0.004391, -0.006482 ], [ 0.006769, 0.004391, -0.006482 ], [ 0.007412, 0.001719, 0.009507 ], [ -0.007412, 0.001719, 0.009507 ], [ -0.006769, -0.004391, -0.006482 ], [ 0.006769, -0.004391, -0.006482 ], [ -0.001732, 0, 0.003962 ], [ 0.001732, 0, 0.003962 ], [ 0.007412, -0.001719, 0.009507 ], [ -0.007412, -0.001719, 0.009507 ], [ 0, -0.005308, -0.007816 ], [ 0, 0.005308, -0.007816 ], [ 0, 0, -0.006529 ], [ 0, 0, -0.005484 ], [ 0, 0.003428, -0.024422 ], [ 0, -0.003428, -0.024422 ], [ -0.036518, 0, -0.01382 ], [ 0.036518, 0, -0.01382 ], [ 0.063329, 0, 0.029858 ], [ -0.063329, 0, 0.029858 ], [ -0.01369, 0, -0.031696 ], [ 0.01369, 0, -0.031696 ] ]
0.004796
null
pbe
false
4c73b8c781405429daf06edd5e36e367_38_Ba6W6N12O6
[ "As", "In", "Li", "O" ]
8
ABCD
AsInLiO
As1 In1 Li1 O1
4
[ 1, 1, 1 ]
3
[ [ 3.990424811, 0, 0 ], [ 0, 6.683005341, 0 ], [ 0, 0, 5.378380523 ] ]
oqmd-5511117
[ [ 0, 2.956090000000001, 2.254959999999998 ], [ 0, 3.72692, 4.944150000000001 ], [ 1.9952100000000008, 1.3119800000000026, 2.667500000000002 ], [ 1.9952100000000008, 5.371029999999998, 5.35669 ], [ 0, 5.494000000000002, 2.4449400000000026 ], [ 0, 1.1890099999999983, 5.13413 ], [ 1.9952100000000008, 5.9569300000000025, 2.066250000000001 ], [ 1.9952100000000008, 0.7260799999999984, 4.755439999999998 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "As", "As", "In", "In", "Li", "Li", "O", "O" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 21.46632236, 0, 0 ], [ 0, 14.67766186, 0 ], [ 0, 0, 13.21359163 ] ]
-35.573
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.015474, 0.013296 ], [ 0, -0.015474, 0.013296 ], [ 0, 0.012736, 0.001124 ], [ 0, -0.012736, 0.001124 ], [ 0, 0.014935, -0.010486 ], [ 0, -0.014935, -0.010486 ], [ 0, 0.047257, -0.003934 ], [ 0, -0.047257, -0.003934 ] ]
null
null
pbe
false
94b5a10de9eba90f6ccf32bf8bb38077_26_Li2In2As2O2
[ "Br", "Er", "Ho", "Si" ]
10
A5B2C2D
Br5Er2Ho2Si
Br5 Er2 Ho2 Si1
4
[ 1, 1, 1 ]
3
[ [ 9.009409955, -2.004840571, 0 ], [ 9.009409955, 2.004840571, 0 ], [ -1.787801154, 0, 8.120970108 ] ]
oqmd-9941162
[ [ 14.603579999999996, 1.8280472461271548e-17, 1.29023 ], [ 2.4178200000000003, 2.7429729905548385e-17, 2.66104 ], [ 8.115509999999999, -6.938779600914778e-17, 4.06049 ], [ 13.813200000000002, 3.692873130351871e-18, 5.45993 ], [ 1.6274400000000004, 1.1767307899322164e-17, 6.83074 ], [ 11.56591, -2.937714697650433e-17, 0.63475 ], [ 4.6651, 4.068576909899315e-17, 7.48622 ], [ -0.39485652393512544, 0, 1.79361 ], [ -1.3929446062890791, 0, 6.32736 ], [ 9.00941, 1.3623269940618609e-17, 0 ] ]
[{"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": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Br", "Br", "Br", "Br", "Br", "Er", "Er", "Ho", "Ho", "Si" ]
2024-11-01 00:00:00
[ 0.5, 0.2, 0.2, 0.1 ]
[ [ 2.26636079, 0, -0.04730785 ], [ 0, 2.51258166, 0 ], [ -0.04730785, 0, 2.2705044 ] ]
-46.3217
[ 0, 0, 0, 0, 0, -0.001, -0.001, 0, 0, 0 ]
[ [ 0.002006, 0, 0.007357 ], [ 0.011988, 0, 0.015194 ], [ 0, 0, 0 ], [ -0.011988, 0, -0.015194 ], [ -0.002006, 0, -0.007357 ], [ -0.001738, 0, -0.003968 ], [ 0.001738, 0, 0.003968 ], [ -0.005328, 0, 0.025949 ], [ 0.005328, 0, -0.025949 ], [ 0, 0, 0 ] ]
-0.011694
null
pbe
true
e800b9e1eeb556aaa3a4d78504de0c4e_12_Ho2Er2Si1Br5
[ "Cu", "Hf", "K", "Se", "Te" ]
12
A2BCDE
CuHfKSeTe2
Cu1 Hf1 K1 Se1 Te2
5
[ 1, 1, 1 ]
3
[ [ 8.719423845, 0, 0 ], [ 0, 4.062219054, 0 ], [ -3.797606064, 0, 9.603422578 ] ]
oqmd-6148538
[ [ 6.484889999999999, 3.04666, 3.82711 ], [ -1.56307, 1.0155500000000002, 5.77631 ], [ 5.45126, 1.0155500000000002, 1.71122 ], [ -0.5294400000000004, 3.04666, 7.89221 ], [ 1.12426, 1.0155500000000002, 3.02297 ], [ 3.79755, 3.04666, 6.58045 ], [ 5.06075, 1.0155500000000002, 4.27952 ], [ -0.1389299999999995, 3.04666, 5.3239 ], [ 3.3767099999999997, 3.04666, 1.31802 ], [ 7.46965, 3.04666, 1.40351 ], [ -2.5478300000000003, 1.0155500000000002, 8.19991 ], [ 1.545109999999999, 1.0155500000000002, 8.28541 ] ]
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "Cu", "Cu", "Hf", "Hf", "K", "K", "Se", "Se", "Te", "Te", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]
[ [ 5.20445449, 0, -0.04431184 ], [ 0, 4.24568822, 0 ], [ -0.04431184, 0, 4.91839249 ] ]
-59.4249
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.013945, 0, 0.005691 ], [ -0.013945, 0, -0.005691 ], [ 0.006415, 0, -0.010764 ], [ -0.006415, 0, 0.010764 ], [ -0.010431, 0, -0.00393 ], [ 0.010431, 0, 0.00393 ], [ 0.052972, 0, -0.000662 ], [ -0.052972, 0, 0.000662 ], [ 0.050645, 0, -0.003041 ], [ -0.033842, 0, 0.009507 ], [ 0.033842, 0, -0.009507 ], [ -0.050645, 0, 0.003041 ] ]
-0.002131
null
pbe
true
430076a0cf5fd5eed29e78671d634772_11_K2Hf2Cu2Te4Se2
[ "Ac", "Eu", "Tm" ]
3
ABC
AcEuTm
Ac1 Eu1 Tm1
3
[ 1, 1, 1 ]
3
[ [ 0, 4.102628, 4.102628 ], [ 4.102628, 0, 4.102628 ], [ 4.102628, 4.102628, 0 ] ]
oqmd-3363848
[ [ 2.051310000000002, 2.051310000000002, 2.051310000000002 ], [ 6.153939999999998, 6.153939999999998, 6.153939999999998 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "Ac", "Eu", "Tm" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 2.08342, 0, 0 ], [ 0, 2.08342, 0 ], [ 0, 0, 2.08342 ] ]
-8.58114
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.005924
null
pbe
false
400b9b5a052a2d6acc2d6d2ad0f6eca9_216_Ac1Eu1Tm1
[ "Al", "Fe", "Lu" ]
4
A2BC
Al2FeLu
Al2 Fe1 Lu1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.206783, 3.206783 ], [ 3.206783, 0, 3.206783 ], [ 3.206783, 3.206783, 0 ] ]
oqmd-3902006
[ [ 0, 0, 0 ], [ 4.810170000000002, 4.810170000000002, 4.810170000000002 ], [ 1.6033900000000003, 1.6033900000000003, 1.6033900000000003 ], [ 3.2067900000000016, 3.2067900000000016, 3.2067900000000016 ] ]
[{"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": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
[ "Al", "Al", "Fe", "Lu" ]
2024-11-01 00:00:00
[ 0.5, 0.25, 0.25 ]
[ [ 7.676, 0, 0 ], [ 0, 7.676, 0 ], [ 0, 0, 7.676 ] ]
-20.7363
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.32513
null
pbe
true
35d15ac181f4f2bfa4441a55f2d60c32_216_Lu1Al2Fe1
[ "Al", "Pb", "Sr" ]
9
A4B3C2
Al2Pb4Sr3
Al2 Pb4 Sr3
3
[ 1, 1, 1 ]
3
[ [ 8.790184284, -2.297553409, 0 ], [ 8.790184284, 2.297553409, 0 ], [ -2.884214799, 0, 7.238129971 ] ]
oqmd-5809491
[ [ 10.457440000000002, 1.2136373391612405e-17, 3.33642 ], [ 4.23871, -7.446353902886685e-18, 3.901710000000001 ], [ 8.241350000000002, -8.170456955412564e-17, 1.3927200000000004 ], [ 13.154089999999998, 9.579751688944193e-18, 2.12469 ], [ 1.5420599999999995, 9.327588315101092e-18, 5.113440000000001 ], [ 6.454799999999999, 6.987705675647607e-17, 5.845410000000001 ], [ 2.17331, -1.9801823266063008e-17, 0.7479699999999999 ], [ -1.4421054129022273, 0, 3.6190600000000006 ], [ 12.52285, -1.0035979271092984e-16, 6.49015 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Al", "Al", "Pb", "Pb", "Pb", "Pb", "Sr", "Sr", "Sr" ]
2024-11-01 00:00:00
[ 0.2222222222222222, 0.4444444444444444, 0.3333333333333333 ]
[ [ 4.51709793, 0, 0.61976355 ], [ 0, 4.57742534, 0 ], [ 0.61976355, 0, 4.91691877 ] ]
-30.0739
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.038531, 0, 0.008731 ], [ -0.038531, 0, -0.008731 ], [ 0.025508, 0, -0.030495 ], [ 0.012568, 0, -0.030453 ], [ -0.012568, 0, 0.030453 ], [ -0.025508, 0, 0.030495 ], [ -0.005467, 0, -0.015327 ], [ 0, 0, 0 ], [ 0.005467, 0, 0.015327 ] ]
null
null
pbe
false
6285e8a1844ed2af36c242844df346c4_12_Sr3Al2Pb4
[ "Ca", "F", "Nb" ]
8
A6BC
CaF6Nb
Ca1 F6 Nb1
3
[ 1, 1, 1 ]
3
[ [ 0, 4.153498828, 4.153498828 ], [ 4.153498828, 0, 4.153498828 ], [ 4.153498828, 4.153498828, 0 ] ]
oqmd-7766670
[ [ 0, 0, 0 ], [ 2.17145, 4.1535, 4.1535 ], [ 4.1535, 2.17145, 4.1535 ], [ 4.1535, 4.1535, 6.13555 ], [ 4.1535, 4.1535, 2.17145 ], [ 4.1535, 6.13555, 4.1535 ], [ 6.13555, 4.1535, 4.1535 ], [ 4.1535, 4.1535, 4.1535 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
[ "Ca", "F", "F", "F", "F", "F", "F", "Nb" ]
2024-11-01 00:00:00
[ 0.125, 0.75, 0.125 ]
[ [ 64.26868501, 0, 0 ], [ 0, 64.26868501, 0 ], [ 0, 0, 64.26868501 ] ]
-49.6788
[ 0.018, 0.011, 0.012, -0.004, -0.004, 0.012, 0.011, 0.874 ]
[ [ 0, 0, 0 ], [ -0.013668, 0, 0 ], [ 0, -0.013668, 0 ], [ 0, 0, 0.013668 ], [ 0, 0, -0.013668 ], [ 0, 0.013668, 0 ], [ 0.013668, 0, 0 ], [ 0, 0, 0 ] ]
1.00001
null
pbe
false
a3c88f33b5f49b3cd588632b20a3d817_225_Ca1Nb1F6
[ "F", "K", "Rb", "Zn" ]
10
A6B2CD
F6K2RbZn
F6 K2 Rb1 Zn1
4
[ 1, 1, 1 ]
3
[ [ 5.861397562, 0, 0 ], [ -2.911756842, 5.110652154, 0 ], [ -0.015440255, -3.294033164, 5.215807934 ] ]
oqmd-6126355
[ [ -1.17949, 4.57084, 0.6597999999999999 ], [ 0.29990999999999995, 1.7602299999999995, 0.77259 ], [ 5.061499999999999, -0.58127, 1.6863499999999998 ], [ -2.1272999999999995, 2.3978899999999994, 3.5294599999999994 ], [ 2.6342900000000005, 0.05638999999999949, 4.44322 ], [ 4.113690000000001, -2.754220000000001, 4.55601 ], [ 2.949289999999999, 1.7628899999999998, 1.22712 ], [ -0.015089999999999925, 0.05372999999999974, 3.98869 ], [ 2.922976625213916, -1.6470140766490118, 2.6079 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "F", "F", "F", "F", "F", "F", "K", "K", "Rb", "Zn" ]
2024-11-01 00:00:00
[ 0.6, 0.2, 0.1, 0.1 ]
[ [ 71.61609904, 1.15291938, -1.58770804 ], [ 1.15291938, 72.90062828, 0.94492504 ], [ -1.58770804, 0.94492504, 86.37109371 ] ]
-38.8913
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.007933, 0.018598, 0.06705 ], [ 0.005309, -0.003807, 0.046116 ], [ -0.006687, -0.016916, -0.009414 ], [ 0.006687, 0.016916, 0.009414 ], [ -0.005309, 0.003807, -0.046116 ], [ 0.007933, -0.018598, -0.06705 ], [ -0.042303, -0.003817, -0.00373 ], [ 0.042303, 0.003817, 0.00373 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
true
ba3dc52b342f5215d8f3bf0cef9c02a7_2_K2Rb1Zn1F6
[ "As", "Ca", "Co", "Mg" ]
4
ABCD
AsCaCoMg
As1 Ca1 Co1 Mg1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.249088, 3.249088 ], [ 3.249088, 0, 3.249088 ], [ 3.249088, 3.249088, 0 ] ]
oqmd-2914251
[ [ 1.6245400000000014, 1.6245400000000014, 1.6245400000000014 ], [ 0, 0, 0 ], [ 3.249089999999999, 3.249089999999999, 3.249089999999999 ], [ 4.873630000000001, 4.873630000000001, 4.873630000000001 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "As", "Ca", "Co", "Mg" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 9.30794, 0, 0 ], [ 0, 9.30794, 0 ], [ 0, 0, 9.30794 ] ]
-15.542
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.006368
null
pbe
false
63eb42acc056176ccb2403c5209a23cd_216_Ca1Mg1Co1As1
[ "Au", "Mg", "Ru", "S" ]
12
A3BCD
AuMgRuS3
Au1 Mg1 Ru1 S3
4
[ 1, 1, 1 ]
3
[ [ 1.717032277, -6.822610821, 0 ], [ 1.717032277, 6.822610821, 0 ], [ 0, 0, 9.498645338 ] ]
oqmd-5270644
[ [ 1.7170299999999998, 2.19144, 2.3746600000000004 ], [ 1.7170299999999998, -2.19144, 7.123980000000001 ], [ 1.7170299999999998, -2.4470199999999984, 2.3746600000000004 ], [ 1.7170299999999998, 2.447019999999998, 7.123980000000001 ], [ 0, 0, 0 ], [ 0, 0, 4.749320000000001 ], [ 1.7170299999999998, 1.7030800000000033, 0.10782000000000012 ], [ 1.717030000000001, 6.208560000000003, 2.3746600000000004 ], [ 1.7170299999999998, 1.7030800000000033, 4.641499999999999 ], [ 1.7170299999999998, -1.7030800000000037, 4.857149999999999 ], [ 1.7170300000000007, -6.208560000000004, 7.123980000000001 ], [ 1.7170299999999998, -1.7030800000000037, 9.39082 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Au", "Au", "Mg", "Mg", "Ru", "Ru", "S", "S", "S", "S", "S", "S" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]
[ [ 5.79071956, 0, 0 ], [ 0, 3.78276621, 0 ], [ 0, 0, 5.91371345 ] ]
-57.9742
[ 0.002, 0.002, -0.001, -0.001, 0.543, 0.54, 0.021, 0.003, 0.022, 0.022, 0.002, 0.021 ]
[ [ 0, -0.016989, 0 ], [ 0, 0.016989, 0 ], [ 0, 0.037001, 0 ], [ 0, -0.037001, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.030237, 0.015897 ], [ 0, -0.008224, 0 ], [ 0, -0.030237, -0.015897 ], [ 0, 0.030237, 0.015897 ], [ 0, 0.008224, 0 ], [ 0, 0.030237, -0.015897 ] ]
1.21968
null
pbe
false
0b94f4a810bc4d5abae8b815df09e3c4_63_Mg2Ru2Au2S6
[ "Gd", "N", "O", "Ta" ]
20
A2BCD
GdN2OTa
Gd1 N2 O1 Ta1
4
[ 1, 1, 1 ]
3
[ [ 7.907340822, 0, 0 ], [ 0, 5.53326273, 0 ], [ 0, 0, 5.700216339 ] ]
oqmd-5958800
[ [ 0, 1.37328, 0.32603 ], [ 3.9536699999999994, 4.15251, 2.5727400000000005 ], [ 0, 4.15998, 3.17614 ], [ 3.9536699999999994, 1.38075, 5.42285 ], [ 3.9536699999999994, 4.6, 0.14046 ], [ 1.60877, 5.22505, 1.73847 ], [ 6.298569999999999, 5.22505, 1.73847 ], [ 0, 1.94318, 2.63824 ], [ 3.9536699999999994, 0.93326, 2.99057 ], [ 1.60877, 0.30821000000000004, 4.58858 ], [ 6.298569999999999, 0.30821000000000004, 4.58858 ], [ 0, 3.59008, 5.48835 ], [ 2.36389, 2.44287, 1.06845 ], [ 5.543449999999999, 2.44287, 1.06845 ], [ 2.36389, 3.09039, 3.91856 ], [ 5.543449999999999, 3.09039, 3.91856 ], [ 1.9365999999999997, 4.22913, 0.05566999999999999 ], [ 5.970739999999999, 4.22913, 0.05566999999999999 ], [ 1.9365999999999997, 1.30413, 2.90578 ], [ 5.970739999999999, 1.30413, 2.90578 ] ]
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"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": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "Gd", "Gd", "Gd", "Gd", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "Ta", "Ta", "Ta", "Ta" ]
2024-11-01 00:00:00
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 42.45097031, 0, 0 ], [ 0, 42.54248688, 0 ], [ 0, 0, 41.86468541 ] ]
-191.585
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.014606, 0.010249 ], [ 0, 0.013816, -0.010987 ], [ 0, 0.014606, 0.010249 ], [ 0, -0.013816, -0.010987 ], [ 0, -0.010423, 0.00375 ], [ 0.019786, -0.003859, -0.011685 ], [ -0.019786, -0.003859, -0.011685 ], [ 0, -0.012462, 0.002712 ], [ 0, 0.010423, 0.00375 ], [ 0.019786, 0.003859, -0.011685 ], [ -0.019786, 0.003859, -0.011685 ], [ 0, 0.012462, 0.002712 ], [ 0.005375, -0.023318, -0.014867 ], [ -0.005375, -0.023318, -0.014867 ], [ 0.005375, 0.023318, -0.014867 ], [ -0.005375, 0.023318, -0.014867 ], [ -0.048539, 0.029718, 0.02369 ], [ 0.048539, 0.029718, 0.02369 ], [ -0.048539, -0.029718, 0.02369 ], [ 0.048539, -0.029718, 0.02369 ] ]
0.00238
null
pbe
true
413a400c6fee0dddb13d70127104107c_26_Gd4Ta4N8O4
[ "N", "O", "Pu", "Sr" ]
8
ABCD
NOPuSr
N1 O1 Pu1 Sr1
4
[ 1, 1, 1 ]
3
[ [ 4.026704, 0, 0 ], [ 0, 6.115891, 0 ], [ 0.000002, 0, 6.84048 ] ]
oqmd-3949487
[ [ 7.07429887961078e-7, 5.288839999999999, 2.4195799999999976 ], [ 0.000001292570112038922, 2.230899999999999, 4.420900000000002 ], [ 2.0133500000000017, 2.4591900000000004, 1.2230899999999978 ], [ 2.013349999999998, 5.51713, 5.617390000000002 ], [ 6.73315322901316e-7, 3.018879999999998, 2.302899999999997 ], [ 0.000001326687600870114, 6.07683, 4.537589999999999 ], [ 2.0133599999999983, 6.076220000000002, 1.1951799999999966 ], [ 2.013359999999998, 3.018280000000002, 5.645299999999997 ] ]
[{"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": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "N", "N", "O", "O", "Pu", "Pu", "Sr", "Sr" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 19.31944, 0, 0 ], [ 0, 7.40265, 0 ], [ 0, 0, 6.96613 ] ]
-70.1289
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.075251, 0.080471 ], [ 0, -0.075251, -0.080471 ], [ 0, 0.111442, 0.044404 ], [ 0, 0.111442, -0.044404 ], [ 0, -0.009485, -0.111838 ], [ 0, -0.009485, 0.111838 ], [ 0, -0.026706, 0.05362 ], [ 0, -0.026706, -0.05362 ] ]
10
null
pbe
false
d271887efec63b0bafe20ceb8223d646_26_Sr2Pu2N2O2
[ "B", "Co", "Dy", "N", "Tm" ]
10
A3B2C2D2E
B2Co2DyN3Tm2
B2 Co2 Dy1 N3 Tm2
5
[ 1, 1, 1 ]
3
[ [ -1.715503638, 1.715503638, 9.911029648 ], [ 1.715503638, -1.715503638, 9.911029648 ], [ 1.715503638, 1.715503638, -9.911029648 ] ]
oqmd-6128031
[ [ -6.496058923795254e-18, 6.496058923795254e-18, 3.832009999999999 ], [ -1.0696934838304188e-17, 1.0696934838304188e-17, 15.990049999999998 ], [ -8.538958470022743e-17, 1.7155, 4.955509999999999 ], [ 1.7154999999999998, 2.563271776228823e-17, 4.955509999999999 ], [ 0, 0, 0 ], [ 3.3855815762341906e-18, -3.3855815762341906e-18, 2.3289899999999997 ], [ -2.4389217456774397e-17, 2.4389217456774397e-17, 9.91103 ], [ -8.615720298429395e-18, 8.615720298429395e-18, 17.49307 ], [ 1.6839067603532978e-17, -1.6839067603532978e-17, 7.460219999999999 ], [ 4.5404799945433875e-17, -4.5404799945433875e-17, 12.36184 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "B", "B", "Co", "Co", "Dy", "N", "N", "N", "Tm", "Tm" ]
2024-11-01 00:00:00
[ 0.2, 0.2, 0.1, 0.3, 0.2 ]
[ [ 20.68776421, 0, 0 ], [ 0, 20.68776421, 0 ], [ 0, 0, 14.88940419 ] ]
-78.6034
[ 0.001, 0.001, -0.006, -0.006, 0, 0, 0, 0, 0.001, 0.001 ]
[ [ 0, 0, -0.012287 ], [ 0, 0, 0.012287 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.021324 ], [ 0, 0, 0 ], [ 0, 0, 0.021324 ], [ 0, 0, 0.013622 ], [ 0, 0, -0.013622 ] ]
-0.009978
null
pbe
true
7446a0cc55dbc15e3d6d1c1f98d2a611_139_Dy1Tm2Co2B2N3
[ "Fe", "Ga", "Mo", "N" ]
8
A4B2CD
FeGaMo4N2
Fe1 Ga1 Mo4 N2
4
[ 1, 1, 1 ]
3
[ [ 2.838345171, 0, 0 ], [ -1.419172585, 2.458079022, 0 ], [ 0, 0, 14.38917598 ] ]
oqmd-8885440
[ [ 0, 0, 0 ], [ 1.41917, 0.81936, 7.194589999999999 ], [ 1.41917, 0.81936, 2.13771 ], [ 0, 0, 4.94801 ], [ 0, 0, 9.44117 ], [ 1.41917, 0.81936, 12.25147 ], [ -7.223117765315318e-17, 1.63872, 3.5559200000000004 ], [ -7.223117765315318e-17, 1.63872, 10.83326 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"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"]}]
[ "Fe", "Ga", "Mo", "Mo", "Mo", "Mo", "N", "N" ]
2024-11-01 00:00:00
[ 0.125, 0.125, 0.5, 0.25 ]
[ [ 28.82728768, 0, 0 ], [ 0, 28.82728768, 0 ], [ 0, 0, 28.14462549 ] ]
-71.5038
[ 2.069, 0.002, -0.127, -0.068, -0.071, -0.131, 0.012, 0.012 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.001039 ], [ 0, 0, 0.100798 ], [ 0, 0, -0.100798 ], [ 0, 0, 0.001039 ], [ 0, 0, 0.085453 ], [ 0, 0, -0.085453 ] ]
1.69476
null
pbe
true
03d02be319cd0b70b6996bb6993cddc8_187_Ga1Fe1Mo4N2
[ "Ag", "In", "Pt", "Tm", "Y" ]
9
A3B2C2DE
Ag2In3PtTm2Y
Ag2 In3 Pt1 Tm2 Y1
5
[ 1, 1, 1 ]
3
[ [ 3.964850552, 0, 0 ], [ 0, 6.673669884, 3.846809423 ], [ 0, -6.673669884, 3.846809423 ] ]
oqmd-9927417
[ [ 1.98243, 2.2507699999999997, 3.84115 ], [ 1.98243, -2.2507699999999997, 3.841149999999999 ], [ 1.98243, 7.976104528423654e-17, 1.99926 ], [ 1.98243, 1.72236, 6.69637 ], [ 1.98243, -1.72236, 6.696369999999999 ], [ 0, 1.5473561081733873e-18, 0.02875 ], [ 0, 4.036309999999999, 5.365139999999999 ], [ 0, -4.036309999999999, 5.365139999999999 ], [ 0, 2.2672377456986666e-17, 4.634779999999999 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Ag", "Ag", "In", "In", "In", "Pt", "Tm", "Tm", "Y" ]
2024-11-01 00:00:00
[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.2222222222222222, 0.1111111111111111 ]
[ [ 4.2353698, 0, 0 ], [ 0, 8.04240945, 0 ], [ 0, 0, 7.66323776 ] ]
-40.6724
[ 0, 0, 0, 0, 0, 0, -0.001, -0.001, -0.001 ]
[ [ 0, 0.009119, -0.006238 ], [ 0, -0.009119, -0.006238 ], [ 0, 0, 0.033465 ], [ 0, 0.024829, -0.012766 ], [ 0, -0.024829, -0.012766 ], [ 0, 0, 0.006864 ], [ 0, -0.002691, 0.002096 ], [ 0, 0.002691, 0.002096 ], [ 0, 0, -0.006514 ] ]
-0.012186
null
pbe
true
b45a8af76df5eb66297134e57e503c62_38_Y1Tm2In3Ag2Pt1
[ "Cs", "Cu", "Nd", "Se", "Te" ]
16
A3B2CDE
CsCuNd2Se3Te
Cs1 Cu1 Nd2 Se3 Te1
5
[ 1, 1, 1 ]
3
[ [ 2.167255413, -7.578523922, 0 ], [ 2.167255413, 7.578523922, 0 ], [ 0, 0, 15.048271379 ] ]
oqmd-5682498
[ [ 2.16726, 1.8542000000000043, 3.7620699999999943 ], [ 2.16726, -1.8542000000000047, 11.286199999999996 ], [ 2.16726, -2.4868599999999974, 3.7620699999999943 ], [ 2.1672599999999997, 2.4868599999999974, 11.286199999999996 ], [ 2.16726, 5.550459999999993, 0.8168800000000003 ], [ 2.16726, 5.550459999999993, 6.707259999999997 ], [ 2.1672599999999997, -5.550459999999993, 8.341009999999994 ], [ 2.1672599999999997, -5.550459999999993, 14.2314 ], [ 2.16726, 1.937011863629528e-16, 0 ], [ 2.167260000000002, -3.8542099999999992, 1.6388000000000071 ], [ 2.167260000000002, -3.8542099999999992, 5.885339999999996 ], [ 2.16726, 1.937011863629528e-16, 7.524140000000004 ], [ 2.167260000000002, 3.85421, 9.162929999999996 ], [ 2.167260000000002, 3.85421, 13.40948 ], [ 2.16726, 6.55517, 3.7620699999999943 ], [ 2.16726, -6.55517, 11.286199999999996 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "Cs", "Cs", "Cu", "Cu", "Nd", "Nd", "Nd", "Nd", "Se", "Se", "Se", "Se", "Se", "Se", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.125, 0.125, 0.25, 0.375, 0.125 ]
[ [ 4.20678032, 0, 0 ], [ 0, 3.84037693, 0 ], [ 0, 0, 3.96549457 ] ]
-78.0538
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.018476, 0 ], [ 0, -0.018476, 0 ], [ 0, 0.021474, 0 ], [ 0, -0.021474, 0 ], [ 0, 0.007036, 0.010595 ], [ 0, 0.007036, -0.010595 ], [ 0, -0.007036, 0.010595 ], [ 0, -0.007036, -0.010595 ], [ 0, 0, 0 ], [ 0, 0.02345, -0.009827 ], [ 0, 0.02345, 0.009827 ], [ 0, 0, 0 ], [ 0, -0.02345, -0.009827 ], [ 0, -0.02345, 0.009827 ], [ 0, -0.041814, 0 ], [ 0, 0.041814, 0 ] ]
0.001653
null
pbe
true
eb56f4d3c9e80456dc1e1ba48951360d_63_Cs2Nd4Cu2Te2Se6
[ "O", "Pd" ]
10
A4B
O4Pd
O4 Pd1
2
[ 1, 1, 1 ]
3
[ [ 3.953227299, 0, 0 ], [ 0, 5.867240275, 0 ], [ -2.204955611, 0, 4.537811677 ] ]
oqmd-5202347
[ [ 0.9188599999999986, 2.3114000000000017, 0.7263700000000005 ], [ 0.7680100000000009, 5.126569999999998, 0.9206300000000018 ], [ 2.0827399999999985, 5.126569999999998, 1.348280000000001 ], [ 1.9318899999999992, 2.3114000000000017, 1.542530000000001 ], [ -0.18361999999999937, 3.5558400000000003, 2.995279999999999 ], [ -0.3344699999999987, 0.7406699999999984, 3.189529999999998 ], [ 0.9802600000000034, 0.7406699999999984, 3.6171799999999976 ], [ 0.8294100000000011, 3.5558400000000003, 3.8114399999999993 ], [ -0.5512374842652481, 0.971400000000003, 1.1344499999999984 ], [ -1.6537173118682869, 4.895839999999999, 3.403360000000001 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
[ "O", "O", "O", "O", "O", "O", "O", "O", "Pd", "Pd" ]
2024-11-01 00:00:00
[ 0.8, 0.2 ]
[ [ 56.65830948, 0, -13.24431076 ], [ 0, 82.19062529, 0 ], [ -13.24431076, 0, 97.53962819 ] ]
-50.3843
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.003085, -0.015801, 0.01674 ], [ 0.046928, -0.008359, 0.08487 ], [ -0.046928, -0.008359, -0.08487 ], [ -0.003085, -0.015801, -0.01674 ], [ 0.003085, 0.015801, 0.01674 ], [ 0.046928, 0.008359, 0.08487 ], [ -0.046928, 0.008359, -0.08487 ], [ -0.003085, 0.015801, -0.01674 ], [ 0, -0.078916, 0 ], [ 0, 0.078916, 0 ] ]
null
null
pbe
true
0bf094cc079ac90725c43cb9b2dd93de_13_Pd2O8
[ "Cd", "Co", "Hf" ]
4
A2BC
CdCoHf2
Cd1 Co1 Hf2
3
[ 1, 1, 1 ]
3
[ [ 0, 3.301554763, 3.301554763 ], [ 3.301554763, 0, 3.301554763 ], [ 3.301554763, 3.301554763, 0 ] ]
oqmd-7208194
[ [ 4.95233, 4.95233, 4.95233 ], [ 0, 0, 0 ], [ 1.65078, 1.65078, 1.65078 ], [ 3.30155, 3.30155, 3.30155 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}]
[ "Cd", "Co", "Hf", "Hf" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 8.81260602, 0, 0 ], [ 0, 8.81260602, 0 ], [ 0, 0, 8.81260602 ] ]
-26.9157
[ 0.003, 0.464, 0.138, 0.351 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.999531
null
pbe
true
31c39401714edd729f9abc3a7f2d4058_216_Hf2Cd1Co1
[ "Cl", "F", "Sr" ]
6
A3B2C
Cl3FSr2
Cl3 F1 Sr2
3
[ 1, 1, 1 ]
3
[ [ 4.765042727, 0, 0 ], [ 0, 4.765042727, 0 ], [ 0, 0, 6.744703541 ] ]
oqmd-6521673
[ [ 2.38252, 2.38252, 0 ], [ 0, 0, 3.37235 ], [ 2.38252, 2.38252, 3.37235 ], [ 0, 0, 0 ], [ 2.38252, 0, 1.5726400000000005 ], [ 0, 2.38252, 5.17206 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Cl", "Cl", "Cl", "F", "Sr", "Sr" ]
2024-11-01 00:00:00
[ 0.5, 0.16666666666666666, 0.3333333333333333 ]
[ [ 13.41717645, 0, 0 ], [ 0, 13.41717645, 0 ], [ 0, 0, 13.19326956 ] ]
-27.2247
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.051337 ], [ 0, 0, -0.051337 ] ]
null
null
pbe
false
734e998a28cd729b7898c7b5e599753a_115_Sr2Cl3F1
[ "Mn", "Nb", "Pa" ]
3
ABC
MnNbPa
Mn1 Nb1 Pa1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.095553273, 3.095553273 ], [ 3.095553273, 0, 3.095553273 ], [ 3.095553273, 3.095553273, 0 ] ]
oqmd-6961618
[ [ 0, 0, 0 ], [ 1.54778, 1.54778, 1.54778 ], [ 4.64333, 4.64333, 4.64333 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}]
[ "Mn", "Nb", "Pa" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 11.0766499, 0, 0 ], [ 0, 11.0766499, 0 ], [ 0, 0, 11.0766499 ] ]
-27.6235
[ 0.009, -0.006, -0.001 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.002175
null
pbe
false
da649bbd1bdc070e698990dddf6f26fd_216_Pa1Mn1Nb1
[ "Mn", "Nb", "Pb" ]
4
A2BC
MnNbPb2
Mn1 Nb1 Pb2
3
[ 1, 1, 1 ]
3
[ [ 0, 3.565351476, 3.565351476 ], [ 3.565351476, 0, 3.565351476 ], [ 3.565351476, 3.565351476, 0 ] ]
oqmd-7226504
[ [ 0, 0, 0 ], [ 1.7826800000000005, 1.7826800000000005, 1.7826800000000005 ], [ 3.5653500000000005, 3.5653500000000005, 3.5653500000000005 ], [ 5.3480300000000005, 5.3480300000000005, 5.348030000000001 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "Mn", "Nb", "Pb", "Pb" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 5.26844604, 0, 0 ], [ 0, 5.26844604, 0 ], [ 0, 0, 5.26844604 ] ]
-23.7191
[ 3.444, -1.92, -0.046, -0.037 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.04016
null
pbe
false
88c81b4224a3aeda685ba5b76fee1e60_216_Mn1Nb1Pb2
[ "Bi", "Cu", "Hf", "Ta" ]
4
ABCD
BiCuHfTa
Bi1 Cu1 Hf1 Ta1
4
[ 1, 1, 1 ]
3
[ [ 0, 3.414809, 3.414809 ], [ 3.414809, 0, 3.414809 ], [ 3.414809, 3.414809, 0 ] ]
oqmd-2598349
[ [ 0, 0, 0 ], [ 5.122220000000003, 5.122220000000003, 5.122220000000003 ], [ 3.414810000000003, 3.414810000000003, 3.414810000000003 ], [ 1.707400000000002, 1.707400000000002, 1.707400000000002 ] ]
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "Bi", "Cu", "Hf", "Ta" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 3.31829, 0, 0 ], [ 0, 3.31829, 0 ], [ 0, 0, 3.31829 ] ]
-27.2734
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.026879
null
pbe
true
602b224bac223e2e6e7b3043c6c6087c_216_Hf1Ta1Cu1Bi1
[ "In", "Pt", "Rh", "Tm", "Y" ]
9
A3B2C2DE
In3PtRh2TmY2
In3 Pt1 Rh2 Tm1 Y2
5
[ 1, 1, 1 ]
3
[ [ 3.888363742, 0, 0 ], [ 0, 6.511050164, 3.813364598 ], [ 0, -6.511050164, 3.813364598 ] ]
oqmd-9925114
[ [ 1.9441799999999996, 4.78425, 2.8184800000000005 ], [ 1.9441799999999996, -1.0724124072802563e-16, 1.98671 ], [ 1.9441799999999996, -4.784250000000001, 2.8184800000000005 ], [ 0, 2.5658310251832184e-16, 7.588930000000001 ], [ 1.9441799999999996, 2.1046999999999993, 3.83376 ], [ 1.9441799999999996, -2.1046999999999993, 3.83376 ], [ 0, 1.5753795232521186e-16, 4.549440000000001 ], [ 0, 3.86569, 5.35204 ], [ 0, -3.86569, 5.35204 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "In", "In", "In", "Pt", "Rh", "Rh", "Tm", "Y", "Y" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.1111111111111111, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222 ]
[ [ 11.09823046, 0, 0 ], [ 0, 5.92448132, 0 ], [ 0, 0, 6.60744236 ] ]
-53.5875
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.036262, 0.017681 ], [ 0, 0, -0.017627 ], [ 0, 0.036262, 0.017681 ], [ 0, 0, 0.018542 ], [ 0, 0.01923, -0.015179 ], [ 0, -0.01923, -0.015179 ], [ 0, 0, 0.003201 ], [ 0, 0.000447, -0.00456 ], [ 0, -0.000447, -0.00456 ] ]
-0.000057
null
pbe
false
26aa46465d8d5f8c190a28c41d3aa30a_38_Y2Tm1In3Pt1Rh2
[ "Ag", "S", "V" ]
8
A4B3C
Ag3S4V
Ag3 S4 V1
3
[ 1, 1, 1 ]
3
[ [ 4.201593421, -4.312065312, 0 ], [ 4.201593421, 4.312065312, 0 ], [ 0, 0, 6.023109157 ] ]
oqmd-9108379
[ [ 2.1007970612723676, -2.156033015995175, 0.03256 ], [ 2.1007970612723676, 2.156033015995175, 0.03256 ], [ 0, 0, 2.98521 ], [ 1.84506, -1.3997573327400528e-17, 1.29075 ], [ 6.55813, -1.8804092004413184e-16, 1.29075 ], [ 4.20159, -2.4836899999999997, 4.71661 ], [ 4.20159, 2.48369, 4.71661 ], [ 0, 0, 6.015830000000001 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "Ag", "Ag", "Ag", "S", "S", "S", "S", "V" ]
2024-11-01 00:00:00
[ 0.375, 0.5, 0.125 ]
[ [ 1.28330803, 0, 0 ], [ 0, 0.18264535, 0 ], [ 0, 0, 0.44053739 ] ]
-37.0383
[ 0, 0, 0, 0, 0, 0, 0, -0.001 ]
[ [ 0, 0, -0.030804 ], [ 0, 0, -0.030804 ], [ 0, 0, 0.050885 ], [ -0.067531, 0, -0.031477 ], [ 0.067531, 0, -0.031477 ], [ 0, -0.023282, 0.02766 ], [ 0, 0.023282, 0.02766 ], [ 0, 0, 0.018355 ] ]
-0.002437
null
pbe
false
4247440f5530dbd45df162b1765971de_35_V1Ag3S4
[ "In", "Mg", "Pd" ]
24
A2BC
InMgPd2
In1 Mg1 Pd2
3
[ 1, 1, 1 ]
3
[ [ 4.565364, 0, 0 ], [ 0, 6.464878, 0 ], [ -0.000001, 0, 13.711392 ] ]
oqmd-3011948
[ [ 0, 3.23244, 0 ], [ 2.284140000000002, 0, 2.28523 ], [ 0.0013900000000000002, 3.23244, 4.570469999999996 ], [ 2.2826800000000005, 0, 6.855699999999996 ], [ 4.5639699999999985, 3.23244, 9.140910000000003 ], [ 2.2812300000000016, 0, 11.42615 ], [ 0, 0, 0 ], [ 2.2831999999999995, 3.23244, 2.284860000000003 ], [ 0.00047000000000000026, 0, 4.570840000000007 ], [ 2.2826800000000005, 3.23244, 6.855699999999996 ], [ 4.564890000000001, 0, 9.140550000000005 ], [ 2.282160000000001, 3.23244, 11.426530000000003 ], [ 2.282680000000002, 1.615409999999999, 0 ], [ 2.282680000000002, 4.849479999999997, 0 ], [ -1.66671626046429e-7, 1.6166899999999973, 2.285299999999998 ], [ -1.66671626046429e-7, 4.848190000000002, 2.285299999999998 ], [ 2.282439999999999, 1.6157500000000025, 4.570380000000006 ], [ 2.282439999999999, 4.849129999999997, 4.570380000000006 ], [ -5.00000291728221e-7, 1.6170400000000031, 6.855699999999996 ], [ -5.00000291728221e-7, 4.847839999999997, 6.855699999999996 ], [ 2.28293, 1.6157500000000025, 9.141010000000003 ], [ 2.28293, 4.849129999999997, 9.141010000000003 ], [ -8.333282280894601e-7, 1.6166899999999973, 11.42609 ], [ -8.333282280894601e-7, 4.848190000000002, 11.42609 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
[ "In", "In", "In", "In", "In", "In", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 13.25893, 0, 0.01519 ], [ 0, 12.86999, 0 ], [ 0.01519, 0, 11.63552 ] ]
-104.066
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ -0.010496, 0, 0.002485 ], [ -0.011544, 0, -0.000441 ], [ 0, 0, 0 ], [ 0.011544, 0, 0.000441 ], [ 0.010496, 0, -0.002485 ], [ 0, 0, 0 ], [ -0.001136, 0, 0.002729 ], [ -0.001695, 0, 0.001052 ], [ 0, 0, 0 ], [ 0.001695, 0, -0.001052 ], [ 0.001136, 0, -0.002729 ], [ 0, -0.00822, 0 ], [ 0, 0.00822, 0 ], [ 0.004949, 0.010062, 0.004641 ], [ 0.004949, -0.010062, 0.004641 ], [ 0.00586, -0.008347, -0.000912 ], [ 0.00586, 0.008347, -0.000912 ], [ 0, 0.008653, 0 ], [ 0, -0.008653, 0 ], [ -0.00586, -0.008347, 0.000912 ], [ -0.00586, 0.008347, 0.000912 ], [ -0.004949, 0.010062, -0.004641 ], [ -0.004949, -0.010062, -0.004641 ] ]
null
null
pbe
true
ddf44faf7efb33fa99dbe8e696477a2c_225_Mg6In6Pd12
[ "Ca", "Mn", "Pa" ]
3
ABC
CaMnPa
Ca1 Mn1 Pa1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.208208382, 3.208208382 ], [ 3.208208382, 0, 3.208208382 ], [ 3.208208382, 3.208208382, 0 ] ]
oqmd-5061907
[ [ 0, 0, 0 ], [ 4.812310000000003, 4.812310000000003, 4.812310000000003 ], [ 1.6041000000000023, 1.6041000000000023, 1.6041000000000023 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}]
[ "Ca", "Mn", "Pa" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 11.32021164, 0, 0 ], [ 0, 11.32021164, 0 ], [ 0, 0, 11.32021164 ] ]
-15.2845
[ -0.002, 0.018, -0.008 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.006528
null
pbe
false
d8bd0b9295a6fccc87d314041f828149_216_Ca1Pa1Mn1