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[
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[
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1
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[
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1,
1
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"Y",
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[
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1,
1,
1
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1
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] | 1.549007 | 8.585192 | pbe | true | 6aac835a32a6adea36c8d8565b7f228f_221_Cs1Ir3I1 |
[
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1
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Nb",
"Nb",
"Co",
"Sn",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
3.653154,
0,
0
],
[
0,
1.3683454,
0
],
[
0,
0,
3.653154
]
] | -30.784503 | [
-0.255,
-0.374,
2.141,
0.011,
-0.112
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.109445 | 4.80185 | pbe | true | d7a677fd4531591e2888878154724e21_123_Zr1Nb2Co1Sn1 |
[
"Cd",
"Lu",
"Pt"
] | 4 | A2BC | CdLu2Pt | Lu2 Cd1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.48383604,
0,
0
],
[
0,
3.48383604,
0
],
[
0,
0,
7.41200524
]
] | agm001118566 | [
[
0,
0,
5.791244364304973
],
[
0,
0,
1.6207608756950276
],
[
1.74191802,
1.74191802,
0
],
[
1.74191802,
1.74191802,
3.70600262
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Lu",
"Pt",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.2699845,
0,
0
],
[
0,
3.2699845,
0
],
[
0,
0,
3.4497588
]
] | -19.314076 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00209169
],
[
0,
0,
0.00209169
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 | 2.879553 | pbe | true | 74fb26b163746f4e799361657ccd3bdd_123_Lu2Cd1Pt1 |
[
"Ag",
"Dy",
"Nd"
] | 6 | A3B2C | Ag3DyNd2 | Nd2 Dy1 Ag3 | 3 | [
1,
1,
1
] | 3 | [
[
3.69120041,
0,
0
],
[
0,
3.69120041,
0
],
[
0,
0,
11.28393469
]
] | agm003434251 | [
[
1.845600205,
1.845600205,
9.35723669348657
],
[
1.845600205,
1.845600205,
1.9266979965134303
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[
1.845600205,
1.845600205,
5.641967345
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[
0,
0,
0
],
[
0,
0,
7.377151806649771
],
[
0,
0,
3.9067828833502287
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Nd",
"Nd",
"Dy",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
[
2.0628326,
0,
0
],
[
0,
2.0628326,
0
],
[
0,
0,
2.0447137
]
] | -24.376701 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.0013269
],
[
0,
0,
0.0013269
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00644749
],
[
0,
0,
0.00644749
]
] | -0.000337 | 3.614857 | pbe | true | 09933b58c3481b573d5b0bfb041736c9_123_Nd2Dy1Ag3 |
[
"Ag",
"Pt",
"Sb"
] | 4 | A2BC | AgPt2Sb | Ag1 Sb1 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
4.42263381,
0.13001769,
0
],
[
-0.72453153,
4.36481941,
0
],
[
0,
0,
3.6801972
]
] | agm004021083 | [
[
2.211316905,
0.065008845,
1.8400986
],
[
-0.362265765,
2.182409705,
1.8400986
],
[
0,
0,
0
],
[
1.8490511399999998,
2.24741855,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Sb",
"Ag",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.901794,
-0.12851553,
0
],
[
-0.12851553,
5.851326,
0
],
[
0,
0,
5.5315776
]
] | -19.406178 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.872634 | pbe | true | ee0c2d20fcf77fbf2323e5ffef61a531_65_Ag1Sb1Pt2 |
[
"O",
"Os",
"Tb"
] | 10 | A3BC | O3OsTb | Tb2 Os2 O6 | 3 | [
1,
1,
1
] | 3 | [
[
3.34139317,
-0.00021106,
0
],
[
-1.67101794,
4.79068261,
0
],
[
0,
0,
7.31574093
]
] | agm002297906 | [
[
-0.000040723181604343633,
2.320845503921133,
5.4868056974999995
],
[
1.6704159531816045,
2.469626046078867,
1.8289352325
],
[
0,
0,
0
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[
0,
0,
3.657870465
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[
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3.548578162696139,
3.2911331037531926
],
[
1.6708099620197727,
1.2418933873038616,
4.024607826246807
],
[
1.6708099620197727,
1.2418933873038616,
6.949003568753193
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[
-0.0004347320197729922,
3.548578162696139,
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[
1.6708578188959706,
3.8982240031418915,
5.4868056974999995
],
[
-0.00048258889597068203,
0.8922475468581084,
1.8289352325
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Tb",
"Tb",
"Os",
"Os",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.5514499,
-0.01238467,
0
],
[
-0.0123847,
0.85831404,
0
],
[
0,
0,
0.78533953
]
] | -81.059363 | [
0.015,
0.015,
0.62,
0.62,
0.041,
0.041,
0.041,
0.041,
0.069,
0.069
] | [
[
0.00044766,
0.0014629,
0
],
[
-0.00044766,
-0.0014629,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00176432,
0.00257163,
0.00081042
],
[
-0.00176432,
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-0.00081042
],
[
-0.00176432,
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0.00081042
],
[
0.00176432,
0.00257163,
-0.00081042
],
[
-0.00160481,
-0.00129168,
0
],
[
0.00160481,
0.00129168,
0
]
] | 1.666254 | 4.94267 | pbe | true | dbdbd843a248f50e6a289641bc1a6513_63_Tb2Os2O6 |
[
"Hf",
"Ni",
"Pb",
"Zn"
] | 5 | A2BCD | HfNi2PbZn | Hf1 Zn1 Ni2 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
4.66556332,
0,
0
],
[
0,
5.71049386,
0
],
[
0,
0,
4.66556332
]
] | agm001526242 | [
[
0,
2.85524693,
0
],
[
0,
0,
2.33278166
],
[
2.33278166,
0,
0
],
[
2.33278166,
2.85524693,
2.33278166
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"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"]}] | [
"Pb",
"Ni",
"Ni",
"Zn",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-2.8307366,
0,
0
],
[
0,
-1.6303238,
0
],
[
0,
0,
-2.8307366
]
] | -21.127005 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.494728 | pbe | true | 739c17e92fa6d8bf437881b231f0ba77_123_Hf1Zn1Ni2Pb1 |
[
"Cu",
"Sr",
"W"
] | 4 | A2BC | CuSrW2 | Sr1 Cu1 W2 | 3 | [
1,
1,
1
] | 3 | [
[
2.79039712,
0,
0
],
[
0,
2.79039712,
0
],
[
0,
0,
9.35049744
]
] | agm004158169 | [
[
1.39519856,
1.39519856,
2.33762436
],
[
1.39519856,
1.39519856,
7.01287308
],
[
0,
0,
0.473611110783696
],
[
0,
0,
4.201637609216304
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Cu",
"Sr",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-1.7288939,
0,
0
],
[
0,
-1.7288939,
0
],
[
0,
0,
-1.6090548
]
] | -27.915851 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00145847
],
[
0,
0,
0.00145847
]
] | 0.00019 | 4.468995 | pbe | true | 25492abf6c503ffd8beb31552336c3e0_123_Sr1Cu1W2 |
[
"As",
"Hf",
"Ru",
"Se"
] | 5 | A2BCD | AsHfRuSe2 | Hf1 As1 Ru1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
5.08914579,
0,
0
],
[
0,
5.08914579,
0
],
[
0,
0,
5.15983636
]
] | agm001789175 | [
[
2.544572895,
2.544572895,
2.57991818
],
[
0,
0,
2.57991818
],
[
0,
0,
0
],
[
0,
2.544572895,
0
],
[
2.544572895,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"As",
"Hf",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.9561174,
0,
0
],
[
0,
1.9561174,
0
],
[
0,
0,
1.9424996
]
] | -27.970177 | [
2.647,
0.001,
0.033,
0.056,
0.056
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.098612 | 5.70755 | pbe | true | f80c4837e9d0cd404e022edf9fcd8133_123_Hf1As1Ru1Se2 |
[
"Ba",
"K",
"O"
] | 10 | A2B2C | BaK2O2 | K4 Ba2 O4 | 3 | [
1,
1,
1
] | 3 | [
[
4.02277872,
2e-8,
-0.73015585
],
[
-0.34289135,
6.81506285,
-1.88915394
],
[
-0.42105223,
-1.16534795,
9.12702426
]
] | agm005844953 | [
[
3.3050524303366107,
-0.40996157050497695,
6.762334549844555
],
[
-0.0462172903366112,
6.059676490504978,
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[
2.1367763643000535,
2.6520613353252784,
0.3257416605802029
],
[
1.122058775699946,
2.9976535846747216,
6.181972809419798
],
[
2.7208415332257947,
1.1211080545035699,
3.5436538314449435
],
[
0.5379936067742049,
4.528606865496431,
2.9640606385550567
],
[
2.874944993785052,
3.815487611370842,
4.392674676160011
],
[
0.3838901462149474,
1.8342273086291583,
2.115039793839989
],
[
2.2235584478184567,
5.241982962884235,
0.8038561155345106
],
[
1.0352766921815428,
0.40773195711576504,
5.703858354465491
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"K",
"K",
"Ba",
"Ba",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.26606256,
-0.00996206,
-0.0124712
],
[
-0.00996208,
0.28300738,
-0.05488591
],
[
-0.0124712,
-0.05488579,
0.19961669
]
] | -43.743876 | [
0,
0,
0,
0,
0,
0,
0.027,
0.027,
0.027,
0.027
] | [
[
0.00024825,
0.00050649,
0.00136773
],
[
-0.00024825,
-0.00050649,
-0.00136773
],
[
-0.00046242,
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],
[
0.00046242,
0.00027025,
0.00254769
],
[
0.00004305,
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0.00023719
],
[
-0.00004305,
0.00121627,
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[
0.00051233,
0.00260422,
0.00282268
],
[
-0.00051233,
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],
[
-0.00024877,
-0.00338857,
-0.00137058
],
[
0.00024877,
0.00338857,
0.00137058
]
] | 0.135238 | -0.00089 | pbe | true | 8b6cdce30c564edce65e2897c7d3a00c_164_K4Ba2O4 |
[
"N",
"Nd",
"Pa",
"Pd"
] | 12 | A3BCD | N3NdPaPd | Nd2 Pa2 Pd2 N6 | 4 | [
1,
1,
1
] | 3 | [
[
3.69161257,
0,
0
],
[
0,
9.59508137,
0.47759686
],
[
0,
-3.02006536,
5.70294652
]
] | agm005037474 | [
[
0.9229031425,
2.0710701811521584,
1.7782353946744172
],
[
2.7687094275,
4.503945828847843,
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],
[
0.9229031425,
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[
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[
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[
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[
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[
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[
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1,
1,
1
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[
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[
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1,
1,
1
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[
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0,
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[
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1,
1,
1
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] | 0.000002 | 0.873932 | pbe | true | 382b1c57b422150d3a60d5c27105f25f_123_Hf1Zr1Be2 |
[
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1,
1,
1
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] | -0.000003 | 12.844618 | pbe | true | 37ffc766d1f6429b8945affcd903dbf7_72_Dy4Ho2Pa2Co4 |
[
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1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
0,
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] | -0.307361 | 21.400177 | pbe | true | 9eee9933598ce30febb91f37ee511789_10_Zr1Np2Pa1As4 |
[
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1,
1,
1
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] | 13.118934 | 7.388522 | pbe | true | 9851aa6b858f1387d1cf9fdc1bdc124d_12_Tb2Fe6Ge4 |
[
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1,
1,
1
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-0.00204913,
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0
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[
0.00160709,
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0
],
[
-0.00160709,
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0
],
[
0.00581824,
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0
],
[
-0.00581824,
0.00147973,
0
],
[
0.00143611,
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0
],
[
-0.00143611,
0.00582916,
0
],
[
0.00165243,
0.0016401,
0.00281739
],
[
-0.00165243,
-0.0016401,
0.00281739
],
[
-0.00165243,
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-0.00281739
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[
0.00165243,
0.0016401,
-0.00281739
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[
0.00229469,
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0
],
[
-0.00229469,
0.00231194,
0
],
[
-0.00229469,
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0
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[
0.00229469,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000037 | 8.713007 | pbe | true | 5c4daf7d656d8e671233bcceb251ed12_63_Tm4Ga12Os4 |
[
"Au",
"Bi",
"Lu"
] | 3 | ABC | AuBiLu | Lu1 Bi1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.59987656,
0,
0
],
[
0,
3.59987656,
0
],
[
-1.79993828,
-1.79993828,
5.87218772
]
] | agm003155832 | [
[
1.0490855016436171e-16,
1.0490855016436171e-16,
3.6017778613084297
],
[
1.7999382620006172,
1.7999382620006172,
2.1817098172403213
],
[
1.7999382798776025e-8,
1.7999382798776025e-8,
0.0887000414512492
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Au",
"Bi"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.4562801,
0,
0
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[
0,
1.4562801,
0
],
[
0,
0,
1.3001957
]
] | -13.329587 | [
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
-0.00345645
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[
0,
0,
0.00202397
]
] | 0.000011 | 1.69607 | pbe | true | babe2942032907822eed474154c59b5c_107_Lu1Bi1Au1 |
[
"Al",
"Ni"
] | 4 | AB | AlNi | Al2 Ni2 | 2 | [
1,
1,
1
] | 3 | [
[
2.74654201,
0,
0
],
[
-1.373271,
2.37857515,
0
],
[
0,
0,
7.97167316
]
] | agm004028138 | [
[
0,
0,
3.9980017518258175
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[
1.373271020399377,
0.7928583754047495,
5.966589698174182
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[
0,
0,
7.7999080764386015
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[
1.373271020399377,
0.7928583754047495,
2.164683373561399
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] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Ni",
"Ni",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
0
],
[
0,
-6.656743,
0
],
[
0,
0,
-6.7945886
]
] | -19.754118 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
-0.0074647
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[
0,
0,
-0.00261908
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[
0,
0,
0.00261908
]
] | -0.00004 | 2.340897 | pbe | true | 81b270431d894cc16d0aa3caafad57a0_164_Al2Ni2 |
[
"Cr",
"P",
"Rb",
"Ta"
] | 5 | A2BCD | CrP2RbTa | Rb1 Ta1 Cr1 P2 | 4 | [
1,
1,
1
] | 3 | [
[
4.62440154,
0,
0
],
[
0,
4.82086166,
0
],
[
0,
0,
4.62440154
]
] | agm001545998 | [
[
0,
0,
0
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[
0,
0,
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[
2.31220077,
0,
0
],
[
2.31220077,
2.41043083,
2.31220077
],
[
0,
2.41043083,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Cr",
"P",
"P",
"Rb",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
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0,
0
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[
0,
1.0036707,
0
],
[
0,
0,
1.4607935
]
] | -29.42076 | [
-0.216,
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-0.011,
0.052,
1.1
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | 1.423799 | 4.465639 | pbe | true | 154db68d86abd599f0b9db940a59b842_123_Rb1Ta1Cr1P2 |
[
"Pu",
"Se"
] | 4 | A3B | Pu3Se | Pu3 Se1 | 2 | [
1,
1,
1
] | 3 | [
[
3.61884815,
0,
0
],
[
0,
5.25146558,
0
],
[
-1.80942407,
-2.62573279,
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]
] | agm001282227 | [
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[
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1.7903478156045067,
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[
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5.05232259
],
[
1.809425886691006,
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2.2906535423471617
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Se",
"Pu",
"Pu",
"Pu"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
5.689206,
0,
0
],
[
0,
5.803342,
0
],
[
0,
0,
5.7315354
]
] | -48.012329 | [
-0.08,
5.423,
5.474,
5.423
] | [
[
0,
0.00319855,
0
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[
0,
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0.00004917
],
[
0,
0.00302397,
0
],
[
0,
-0.00311126,
-0.00004917
]
] | 17.05635 | 17.480165 | pbe | true | aac778436171f1624b37967e0c3bbe9c_44_Pu3Se1 |
[
"Be",
"Nd",
"Si",
"Sm"
] | 6 | A2B2CD | Be2NdSi2Sm | Be2 Nd1 Si2 Sm1 | 4 | [
1,
1,
1
] | 3 | [
[
3.942283219,
0,
0
],
[
-1.971141609,
3.414117416,
0
],
[
0,
0,
8.406890472
]
] | oqmd-6340335 | [
[
1.9711400000000008,
1.13804,
2.12276
],
[
4.1559076870057876e-17,
2.27608,
6.28413
],
[
0,
0,
0
],
[
4.1559076870057876e-17,
2.27608,
2.13213
],
[
1.9711400000000008,
1.13804,
6.27476
],
[
0,
0,
4.20345
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Be",
"Be",
"Nd",
"Si",
"Si",
"Sm"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
[
0.0033832,
0,
0
],
[
0,
0.0033832,
0
],
[
0,
0,
-0.46763911
]
] | -31.4816 | [
0,
0,
0.001,
0,
0,
0.001
] | [
[
0,
0,
0.022592
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
-0.012064
],
[
0,
0,
0.012064
],
[
0,
0,
0
]
] | 0.008723 | null | pbe | true | 87eb4f92db02158c3bf2dbcf27363b19_164_Nd1Sm1Be2Si2 |
[
"Mn",
"V",
"Zr"
] | 4 | A2BC | MnV2Zr | Mn1 V2 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
2.175474,
1.25601,
3.552534
],
[
-2.175474,
1.25601,
3.552534
],
[
0,
-2.512021,
3.552534
]
] | oqmd-4507413 | [
[
6.987108056114599e-17,
1.046305127778734e-16,
7.993209999999997
],
[
0,
0,
0
],
[
4.203509635836937e-17,
1.2910955176181302e-15,
2.664400000000002
],
[
2.3906072251359817e-17,
1.0752807580590242e-15,
5.3288100000000025
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Mn",
"V",
"V",
"Zr"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
6.19888,
0,
0
],
[
0,
6.19888,
0
],
[
0,
0,
6.19888
]
] | -35.0222 | [
0.181,
-0.174,
0.531,
0.037
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.591394 | null | pbe | false | acb45d32fc7b49f919fa8de62e196845_216_Zr1Mn1V2 |
[
"As",
"B",
"O",
"Sm"
] | 8 | ABCD | AsBOSm | As1 B1 O1 Sm1 | 4 | [
1,
1,
1
] | 3 | [
[
5.233655918,
0,
0
],
[
0,
5.233655918,
0
],
[
0,
0,
4.520006736
]
] | oqmd-9628508 | [
[
0,
2.61683,
0.32851
],
[
2.61683,
0,
4.1915
],
[
0,
2.61683,
2.24827
],
[
2.61683,
0,
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[
0,
0,
0
],
[
2.61683,
2.61683,
0
],
[
0,
0,
2.26
],
[
2.61683,
2.61683,
2.26
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"As",
"As",
"B",
"B",
"O",
"O",
"Sm",
"Sm"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
144.27818404,
0,
0
],
[
0,
144.27818404,
0
],
[
0,
0,
56.88218205
]
] | -45.134 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.181495
],
[
0,
0,
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],
[
0,
0,
-0.05273
],
[
0,
0,
0.05273
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002619 | null | pbe | true | 90a5fd29ae0b04917798aac00e53c856_129_Sm2B2As2O2 |
[
"B",
"Nd",
"W"
] | 6 | A4BC | B4NdW | B4 Nd1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
3.133467866,
0,
0
],
[
-1.566733933,
2.713662774,
0
],
[
0,
0,
7.493891832
]
] | oqmd-8047944 | [
[
1.5667299999999995,
0.90455,
2.1383999999999994
],
[
1.5046042865484228e-17,
1.80911,
2.1383999999999994
],
[
1.5667299999999995,
0.90455,
5.355489999999999
],
[
1.5046042865484228e-17,
1.80911,
5.355489999999999
],
[
0,
0,
0
],
[
0,
0,
3.74695
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"B",
"B",
"B",
"B",
"Nd",
"W"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
9.01127265,
0,
0
],
[
0,
9.01127265,
0
],
[
0,
0,
12.91929607
]
] | -46.4742 | [
0,
0,
0,
0,
0,
-0.001
] | [
[
0,
0,
-0.023605
],
[
0,
0,
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],
[
0,
0,
0.023605
],
[
0,
0,
0.023605
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001697 | null | pbe | true | 62cd963a87224b7b1a00769fd4534764_191_Nd1B4W1 |
[
"In",
"Ir",
"Rb"
] | 12 | A9B2C | In9Ir2Rb | In9 Ir2 Rb1 | 3 | [
1,
1,
1
] | 3 | [
[
9.053754301,
0,
0
],
[
-4.52687715,
7.840781224,
0
],
[
0,
0,
4.332378699
]
] | oqmd-7778082 | [
[
4.526879999999999,
0,
0
],
[
-2.2634382216616356,
3.92039,
0
],
[
2.2634399999999992,
3.92039,
0
],
[
2.823599999999999,
1.6302100000000004,
2.1661900000000003
],
[
6.23015,
1.6302100000000004,
2.1661900000000003
],
[
3.5888716157787847e-16,
3.2604100000000003,
2.1661900000000003
],
[
4.52688,
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2.1661900000000003
],
[
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[
1.70328,
6.210570000000001,
2.1661900000000003
],
[
4.526879999999999,
2.6135900000000003,
0
],
[
-2.230571880949114e-16,
5.22719,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"Ir",
"Ir",
"Rb"
] | 2024-11-01 00:00:00 | [
0.75,
0.16666666666666666,
0.08333333333333333
] | [
[
8.33743661,
0,
0
],
[
0,
8.33743661,
0
],
[
0,
0,
6.40378968
]
] | -45.6731 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
0,
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0
],
[
0,
0,
0
],
[
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0
],
[
0.024651,
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[
0,
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0
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[
0,
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[
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0
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[
0.024651,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.006316 | null | pbe | true | 74bbdd796422fda289224d007336d0c6_191_Rb1In9Ir2 |
[
"Ni",
"Pr",
"Rh"
] | 6 | A3B2C | Ni2PrRh3 | Ni2 Pr1 Rh3 | 3 | [
1,
1,
1
] | 3 | [
[
5.266543465,
0,
0
],
[
-2.633271733,
4.560960431,
0
],
[
0,
0,
4.053424021
]
] | oqmd-5373300 | [
[
2.633270000000001,
1.520320000000001,
0
],
[
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3.0406399999999976,
0
],
[
0,
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0
],
[
2.6332699999999973,
0,
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[
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],
[
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2.026709999999999
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] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ni",
"Ni",
"Pr",
"Rh",
"Rh",
"Rh"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.16666666666666666,
0.5
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[
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[
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[
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[
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[
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0
]
] | -0.000512 | null | pbe | false | 6157eeb63a4e15cae2f599fd2f947ebe_191_Pr1Ni2Rh3 |
[
"Al",
"Au",
"Li",
"Te"
] | 8 | A4B2CD | Al2AuLiTe4 | Al2 Au1 Li1 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
-3.172480707,
3.172480707,
6.062401701
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[
3.172480707,
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[
3.172480707,
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] | oqmd-9096599 | [
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] | [{"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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Al",
"Al",
"Au",
"Li",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.25,
0.125,
0.125,
0.5
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0
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[
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[
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[
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[
-0.018468,
0.011758,
-0.007199
]
] | null | null | pbe | true | d0ed3c871a0c36f81b3451a116a7f3f0_82_Li1Al2Te4Au1 |
[
"Al",
"Ni",
"Si",
"Tm"
] | 9 | A3B3C2D | Al3Ni2SiTm3 | Al3 Ni2 Si1 Tm3 | 4 | [
1,
1,
1
] | 3 | [
[
7.119328562,
0,
0
],
[
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6.165519393,
0
],
[
0,
0,
3.727898657
]
] | oqmd-6212031 | [
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0
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[
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[
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] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Al",
"Al",
"Al",
"Ni",
"Ni",
"Si",
"Tm",
"Tm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.2222222222222222,
0.1111111111111111,
0.3333333333333333
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[
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[
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] | -46.3705 | [
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[
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[
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0
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[
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0
]
] | 0.002166 | null | pbe | true | 7647e6718798be9fe7492453039d44bf_189_Tm3Al3Si1Ni2 |
[
"Tm",
"Y"
] | 6 | A2B | TmY2 | Tm1 Y2 | 2 | [
1,
1,
1
] | 3 | [
[
2.501876506,
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0
],
[
2.501876506,
7.517394632,
0
],
[
0,
0,
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]
] | oqmd-5738894 | [
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[
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] | [{"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"]}] | [
"Tm",
"Tm",
"Y",
"Y",
"Y",
"Y"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
] | [
[
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0
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[
0,
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0
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[
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0,
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]
] | -34.6287 | [
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0.008,
-0.006,
-0.006,
0.008
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[
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[
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[
0,
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[
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0
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] | -0.027948 | null | pbe | true | 245893250754ec3e648efdda117e38a9_63_Y4Tm2 |
[
"Au",
"Ho",
"Ni",
"Zn"
] | 9 | A3B3C2D | Au2Ho3NiZn3 | Au2 Ho3 Ni1 Zn3 | 4 | [
1,
1,
1
] | 3 | [
[
7.382690242,
0,
0
],
[
-3.691345121,
6.393597298,
0
],
[
0,
0,
3.806569032
]
] | oqmd-6088457 | [
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[
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[
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],
[
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] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"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"]}] | [
"Au",
"Au",
"Ho",
"Ho",
"Ho",
"Ni",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.2222222222222222,
0.3333333333333333,
0.1111111111111111,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
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0
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[
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]
] | -35.1818 | [
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0,
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0,
0.002,
0,
0,
0
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[
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[
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[
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[
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[
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0
],
[
0.060821,
0.105345,
0
]
] | 0.009343 | null | pbe | true | 50ace86dd93a11d072502a733252e8bf_189_Ho3Zn3Ni1Au2 |
[
"Gd",
"In",
"Mn",
"Se"
] | 12 | A3BCD | GdInMnSe3 | Gd1 In1 Mn1 Se3 | 4 | [
1,
1,
1
] | 3 | [
[
8.71209386,
-2.084153653,
0
],
[
8.71209386,
2.084153653,
0
],
[
-2.262996094,
0,
8.870326761
]
] | oqmd-5580293 | [
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2.7864800000000045,
1.809533700171961e-17,
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[
12.37471,
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[
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[
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[
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6.223440000000002
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[
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7.290650153209757e-17,
7.682289999999998
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Gd",
"Gd",
"In",
"In",
"Mn",
"Mn",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
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0,
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[
0,
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0
],
[
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] | -64.7427 | [
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0.013,
4.282,
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0.087,
0.029,
0.035,
0.074,
0.035,
0.029
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[
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[
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0,
0
],
[
0.016623,
0,
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],
[
-0.007787,
0,
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]
] | 9.91752 | null | pbe | false | 6f23534ba7c7b80d7411ae538ecff956_12_Gd2Mn2In2Se6 |
[
"Gd",
"In",
"Mn",
"Se"
] | 12 | A3BCD | GdInMnSe3 | Gd1 In1 Mn1 Se3 | 4 | [
1,
1,
1
] | 3 | [
[
8.71209386,
-2.084153653,
0
],
[
8.71209386,
2.084153653,
0
],
[
-2.262996094,
0,
8.870326761
]
] | oqmd-5588048 | [
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],
[
12.37471,
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[
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[
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5.3064781028805906e-17,
6.223440000000002
],
[
9.51917,
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7.682289999999998
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Gd",
"Gd",
"In",
"In",
"Mn",
"Mn",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
3.375484,
0,
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],
[
0,
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0
],
[
0.19874994,
0,
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]
] | -64.7427 | [
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0.013,
4.282,
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0.087,
0.029,
0.035,
0.074,
0.035,
0.029
] | [
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[
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[
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],
[
0.016623,
0,
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],
[
-0.007787,
0,
-0.004294
]
] | 9.91752 | null | pbe | false | 6f23534ba7c7b80d7411ae538ecff956_12_Gd2Mn2In2Se6 |
[
"B",
"Mn",
"Pd",
"W"
] | 4 | ABCD | BMnPdW | B1 Mn1 Pd1 W1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.962092,
2.962092
],
[
2.962092,
0,
2.962092
],
[
2.962092,
2.962092,
0
]
] | oqmd-3225413 | [
[
0,
0,
0
],
[
4.443150000000001,
4.443150000000001,
4.443150000000001
],
[
2.9620999999999995,
2.9620999999999995,
2.9620999999999995
],
[
1.4810500000000026,
1.4810500000000026,
1.4810500000000026
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"B",
"Mn",
"Pd",
"W"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.6133,
0,
0
],
[
0,
5.6133,
0
],
[
0,
0,
5.6133
]
] | -31.7356 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.65768 | null | pbe | false | 49ec11bc530580af0bad2198434e32b8_216_Mn1B1Pd1W1 |
[
"Cu",
"Ga",
"Ru",
"V"
] | 4 | ABCD | CuGaRuV | Cu1 Ga1 Ru1 V1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.992208,
2.992208
],
[
2.992208,
0,
2.992208
],
[
2.992208,
2.992208,
0
]
] | oqmd-2587634 | [
[
4.4883099999999985,
4.4883099999999985,
4.4883099999999985
],
[
0,
0,
0
],
[
1.49611,
1.49611,
1.49611
],
[
2.992199999999998,
2.992199999999998,
2.992199999999998
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Cu",
"Ga",
"Ru",
"V"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.60305,
0,
0
],
[
0,
2.60305,
0
],
[
0,
0,
2.60305
]
] | -25.4916 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.812085 | null | pbe | false | 67dea9405ec2ac115f021e4f83f7c129_216_V1Ga1Cu1Ru1 |
[
"Hf",
"Ir",
"Mn",
"Sb"
] | 4 | ABCD | HfIrMnSb | Hf1 Ir1 Mn1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.30584,
3.30584
],
[
3.30584,
0,
3.30584
],
[
3.30584,
3.30584,
0
]
] | oqmd-3208261 | [
[
1.65292,
1.65292,
1.65292
],
[
3.30584,
3.30584,
3.30584
],
[
4.95876,
4.95876,
4.95876
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Hf",
"Ir",
"Mn",
"Sb"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
9.41878,
0,
0
],
[
0,
9.41878,
0
],
[
0,
0,
9.41878
]
] | -32.3743 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.03833 | null | pbe | false | ca458a5cd73b854801d8485a6a34defc_216_Hf1Mn1Sb1Ir1 |
[
"Al",
"Rh",
"Sc"
] | 4 | A2BC | AlRh2Sc | Al1 Rh2 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.165015,
3.165015
],
[
3.165015,
0,
3.165015
],
[
3.165015,
3.165015,
0
]
] | oqmd-2318079 | [
[
3.16502,
3.16502,
3.16502
],
[
0,
0,
0
],
[
4.74752,
4.74752,
4.74752
],
[
1.58251,
1.58251,
1.58251
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Al",
"Rh",
"Rh",
"Sc"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
11.11167,
0,
0
],
[
0,
11.11167,
0
],
[
0,
0,
11.11167
]
] | -26.5939 | [
0,
-0.001,
-0.002,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002108 | null | pbe | false | dce46743984bb0015b559dc7cac6da44_216_Sc1Al1Rh2 |
[
"B",
"Re",
"Si"
] | 6 | A4BC | B4ReSi | B4 Re1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
-1.475775095,
2.65018543,
3.313802499
],
[
1.475775095,
-2.65018543,
3.313802499
],
[
1.475775095,
2.65018543,
-3.313802499
]
] | oqmd-8030370 | [
[
5.792914349773093e-17,
1.7907600000000004,
1.7372000000000003
],
[
1.47578,
-0.8594299999999996,
1.5766
],
[
-2.482101187985984e-16,
3.509610000000001,
1.737200000000001
],
[
1.47578,
0.8594300000000007,
1.5766
],
[
-2.5232039532652026e-17,
5.4030852890130625e-17,
3.3138
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"B",
"B",
"B",
"B",
"Re",
"Si"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
11.64005465,
0,
0
],
[
0,
16.56422954,
0
],
[
0,
0,
13.27605656
]
] | -42.8475 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0.006071,
-0.005256
],
[
0,
0.006071,
0.005256
],
[
0,
-0.006071,
-0.005256
],
[
0,
-0.006071,
0.005256
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000463 | null | pbe | true | fa06d3252085be379bc6486ccd2c2333_71_Re1Si1B4 |
[
"Ag",
"Ca",
"In"
] | 6 | ABC | AgCaIn | Ag1 Ca1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
-2.428285803,
3.751975073,
4.147227358
],
[
2.428285803,
-3.751975073,
4.147227358
],
[
2.428285803,
3.751975073,
-4.147227358
]
] | oqmd-9631636 | [
[
2.42829,
-2.2328500000000004,
4.02348
],
[
2.42829,
2.23285,
4.02348
],
[
1.2592937392261065e-18,
1.0330235779828488e-16,
5.03921
],
[
2.4282899999999996,
1.6424568698511243e-16,
1.6085100000000003
],
[
3.769582647374823e-17,
2.22957,
2.6022199999999995
],
[
2.42829,
1.5224100000000005,
-1.5450100000000002
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ag",
"Ag",
"Ca",
"Ca",
"In",
"In"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
8.11890487,
0,
0
],
[
0,
7.10655863,
0
],
[
0,
0,
5.7583815
]
] | -17.5137 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0.000395,
-0.029559
],
[
0,
-0.000395,
-0.029559
],
[
0,
0,
-0.003257
],
[
0,
0,
-0.000792
],
[
0,
0.015647,
0.031584
],
[
0,
-0.015647,
0.031584
]
] | null | null | pbe | false | d8c37e34229f6af5e4356abcccaef751_44_Ca2In2Ag2 |
[
"B",
"Sr",
"V"
] | 4 | A2BC | BSr2V | B1 Sr2 V1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.565019764,
3.565019764
],
[
3.565019764,
0,
3.565019764
],
[
3.565019764,
3.565019764,
0
]
] | oqmd-4923778 | [
[
3.565020000000002,
3.565020000000002,
3.565020000000002
],
[
0,
0,
0
],
[
5.347529999999999,
5.347529999999999,
5.347530000000003
],
[
1.782510000000001,
1.782510000000001,
1.782510000000001
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"B",
"Sr",
"Sr",
"V"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-2.92854317,
0,
0
],
[
0,
-2.92854317,
0
],
[
0,
0,
-2.92854317
]
] | -14.2712 | [
-0.182,
0.219,
0.081,
3.218
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.98654 | null | pbe | false | 13078eb4b9e206906b5fdd2a10dbcd50_216_Sr2V1B1 |
[
"Ba",
"Sn",
"U"
] | 3 | ABC | BaSnU | Ba1 Sn1 U1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.920322778,
3.920322778
],
[
3.920322778,
0,
3.920322778
],
[
3.920322778,
3.920322778,
0
]
] | oqmd-5535497 | [
[
0,
0,
0
],
[
5.880479999999999,
5.880479999999999,
5.880479999999999
],
[
3.920319999999996,
3.920319999999996,
3.920319999999996
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Ba",
"Sn",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.70270536,
0,
0
],
[
0,
-2.70270536,
0
],
[
0,
0,
-2.70270536
]
] | -15.5117 | [
0.13,
-0.12,
3.102
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.9972 | null | pbe | true | 2e10e8e499762ba21dbef066f9485024_216_Ba1U1Sn1 |
[
"Bi",
"Ca",
"P"
] | 5 | A3BC | BiCa3P | Bi1 Ca3 P1 | 3 | [
1,
1,
1
] | 3 | [
[
5.417263297,
0,
0
],
[
0,
5.417263297,
0
],
[
0,
0,
5.417263297
]
] | oqmd-6026083 | [
[
0,
0,
0
],
[
2.7086300000000003,
2.7086300000000003,
0
],
[
2.7086300000000003,
0,
2.7086300000000003
],
[
0,
2.7086300000000003,
2.7086300000000003
],
[
2.7086300000000003,
2.7086300000000003,
2.7086300000000003
]
] | [{"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": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Bi",
"Ca",
"Ca",
"Ca",
"P"
] | 2024-11-01 00:00:00 | [
0.2,
0.6,
0.2
] | [
[
0.76604861,
0,
0
],
[
0,
0.76604861,
0
],
[
0,
0,
0.76604861
]
] | -20.2996 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | 5b554276da1e68d759120da97bfa4d75_221_Ca3Bi1P1 |
[
"Lu",
"Sn",
"Sr"
] | 4 | A2BC | LuSnSr2 | Lu1 Sn1 Sr2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.133895318,
3.133895318
],
[
3.133895318,
0,
3.133895318
],
[
3.133895318,
3.133895318,
0
]
] | oqmd-7286451 | [
[
3.133900000000001,
3.133900000000001,
3.133900000000001
],
[
4.70084,
4.70084,
4.70084
],
[
0,
0,
0
],
[
1.5669500000000005,
1.5669500000000005,
1.5669500000000005
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Lu",
"Sn",
"Sr",
"Sr"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
980.62283974,
0,
0
],
[
0,
980.62283974,
0
],
[
0,
0,
980.62283974
]
] | -0.179544 | [
0.003,
0,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.013194 | null | pbe | true | 1248bac5504fc139e58af1c24ef58266_216_Sr2Lu1Sn1 |
[
"F",
"Fe"
] | 4 | A3B | FFe3 | F1 Fe3 | 2 | [
1,
1,
1
] | 3 | [
[
-1.716881,
1.716881,
4.033184
],
[
1.716881,
-1.716881,
4.033184
],
[
1.716881,
1.716881,
-4.033184
]
] | oqmd-1996115 | [
[
0,
0,
0
],
[
-4.5697481366115265e-17,
4.5697481366115265e-17,
4.03319
],
[
1.713289092131827e-15,
1.7168799999999989,
2.016589999999999
],
[
1.7168799999999986,
1.8243113945943425e-15,
2.016589999999999
]
] | [{"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"]}] | [
"F",
"Fe",
"Fe",
"Fe"
] | 2024-11-01 00:00:00 | [
0.25,
0.75
] | [
[
1.20875,
0,
0
],
[
0,
1.20875,
0
],
[
0,
0,
1.584
]
] | -26.1513 | [
0.15,
2.969,
2.75,
2.75
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.72984 | null | pbe | false | 09a9da8f5ff80da28446f04324434c27_139_Fe3F1 |
[
"As",
"Ca",
"Dy"
] | 12 | A2BC | As2CaDy | As2 Ca1 Dy1 | 3 | [
1,
1,
1
] | 3 | [
[
7.456997822,
0,
0
],
[
-3.728498911,
6.45794955,
0
],
[
0,
0,
6.366653151
]
] | oqmd-9244235 | [
[
0,
0,
1.5442400000000005
],
[
3.7285,
2.15265,
1.55
],
[
-9.712439200658416e-17,
4.3053,
1.55
],
[
3.7285,
2.15265,
4.81666
],
[
-9.712439200658416e-17,
4.3053,
4.81666
],
[
0,
0,
4.82242
],
[
4.97518,
0,
3.1833300000000007
],
[
1.24091,
2.1493199999999995,
3.1833300000000007
],
[
-2.4875886902680944,
4.30863,
3.1833300000000007
],
[
2.48958,
0,
0
],
[
-1.244790274348371,
2.15604,
0
],
[
2.4837100000000008,
4.3019099999999995,
0
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"As",
"As",
"As",
"As",
"As",
"As",
"Ca",
"Ca",
"Ca",
"Dy",
"Dy",
"Dy"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.50228103,
0,
0
],
[
0,
1.50228103,
0
],
[
0,
0,
6.3427301
]
] | -62.4741 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.001,
-0.001,
-0.001
] | [
[
0,
0,
-0.001625
],
[
0,
0,
0.000819
],
[
0,
0,
0.000819
],
[
0,
0,
-0.000819
],
[
0,
0,
-0.000819
],
[
0,
0,
0.001625
],
[
-0.00862,
0,
0
],
[
0.00431,
0.007465,
0
],
[
0.00431,
-0.007465,
0
],
[
-0.009928,
0,
0
],
[
0.004964,
-0.008598,
0
],
[
0.004964,
0.008598,
0
]
] | -0.002174 | null | pbe | false | ddd5e0de13999e50503a20a78ff8531f_189_Ca3Dy3As6 |
[
"Ag",
"Sc",
"Sn"
] | 5 | A2B2C | Ag2Sc2Sn | Ag2 Sc2 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
-2.088682,
2.088682,
6.258293
],
[
2.088682,
-2.088682,
6.258293
],
[
2.088682,
2.088682,
-6.258293
]
] | oqmd-4077691 | [
[
4.1700011490400686e-17,
2.0886799999999996,
3.1291500000000005
],
[
2.0886799999999996,
4.1700011490400686e-17,
3.1291500000000005
],
[
2.530498621401621e-17,
-2.530498621401621e-17,
4.930529999999996
],
[
-4.8418187404474644e-17,
4.8418187404474644e-17,
7.586060000000003
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Ag",
"Ag",
"Sc",
"Sc",
"Sn"
] | 2024-11-01 00:00:00 | [
0.4,
0.4,
0.2
] | [
[
10.31129,
0,
0
],
[
0,
10.31129,
0
],
[
0,
0,
81.31885
]
] | -22.0869 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.035942
],
[
0,
0,
-0.035942
],
[
0,
0,
0
]
] | 0.067521 | null | pbe | true | f9b3823e260aa825a3a8189f053a61ac_139_Sc2Ag2Sn1 |
[
"Al",
"Ni",
"Pt"
] | 3 | ABC | AlNiPt | Al1 Ni1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.82814,
2.82814
],
[
2.82814,
0,
2.82814
],
[
2.82814,
2.82814,
0
]
] | oqmd-3624325 | [
[
0,
0,
0
],
[
1.41407,
1.41407,
1.41407
],
[
4.24221,
4.24221,
4.24221
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Al",
"Ni",
"Pt"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-8.88097,
0,
0
],
[
0,
-8.88097,
0
],
[
0,
0,
-8.88097
]
] | -16.9153 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000644 | null | pbe | true | c3d52a1619d5c71316904307fdd1e603_216_Al1Ni1Pt1 |
[
"Ga",
"Nd",
"Pd"
] | 12 | A4BC | Ga4NdPd | Ga4 Nd1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
2.163126958,
-7.915329532,
0
],
[
2.163126958,
7.915329532,
0
],
[
0,
0,
6.701273928
]
] | oqmd-7780812 | [
[
0,
0,
0
],
[
2.16313,
5.087899999999999,
0.34965
],
[
2.16313,
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1.67532
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[
2.16313,
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3.00099
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[
0,
0,
3.35064
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[
2.16313,
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3.70028
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[
2.16313,
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[
2.16313,
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6.351630000000001
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[
2.16313,
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1.67532
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[
2.16313,
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5.02596
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[
2.16313,
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1.67532
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[
2.16313,
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5.02596
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] | [{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Nd",
"Nd",
"Pd",
"Pd"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
2.71640467,
0,
0
],
[
0,
5.56095188,
0
],
[
0,
0,
6.08018388
]
] | -51.4386 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0.004949,
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[
0,
0.017942,
0
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[
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[
0,
0,
0
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[
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[
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0
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[
0,
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0.024795
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[
0,
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0
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[
0,
0.016614,
0
],
[
0,
-0.004866,
0
],
[
0,
0.004866,
0
]
] | -0.003521 | null | pbe | true | 940184e15ddc28657cecc84199965d54_63_Nd2Ga8Pd2 |
[
"O",
"Pr",
"V"
] | 10 | A3BC | O3PrV | O3 Pr1 V1 | 3 | [
1,
1,
1
] | 3 | [
[
-2.781424,
4.817568,
0
],
[
2.781424,
4.817568,
0
],
[
0,
3.211711,
-4.95395
]
] | oqmd-1990818 | [
[
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7.798450000000001,
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[
1.7717499999999982,
6.7421200000000026,
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[
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[
0.6098799999999988,
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],
[
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6.1047300000000035,
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],
[
1.1618699999999995,
5.04839,
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[
1.8076017132485188e-16,
9.635130000000004,
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[
8.830488676708511e-19,
3.2117100000000027,
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[
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6.423419999999996,
-0.13705000000000023
],
[
-1.586255304382356e-17,
6.42342,
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]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"O",
"O",
"O",
"O",
"O",
"O",
"Pr",
"Pr",
"V",
"V"
] | 2024-11-01 00:00:00 | [
0.6,
0.2,
0.2
] | [
[
3.42015,
0,
0
],
[
0,
3.42015,
0
],
[
0,
0,
3.26985
]
] | -78.5696 | [
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-0.051,
-0.053,
-0.053,
-0.051,
-0.054,
0.012,
0.012,
2.086,
2.086
] | [
[
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-0.012224
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[
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0.028745,
-0.012224
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[
0.025313,
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-0.012224
],
[
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0.012224
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[
0.000839,
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0.012224
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[
0.024474,
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0.012224
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[
0,
0,
0.00475
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[
0,
0,
-0.00475
],
[
0,
0,
0.00304
],
[
0,
0,
-0.00304
]
] | 3.99875 | null | pbe | false | 6dfbc39aa999c95303a80b758e9ff376_148_Pr2V2O6 |
[
"Os",
"Ru",
"Ti"
] | 4 | A2BC | OsRu2Ti | Os1 Ru2 Ti1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.083430877,
3.083430877
],
[
3.083430877,
0,
3.083430877
],
[
3.083430877,
3.083430877,
0
]
] | oqmd-4847694 | [
[
4.625149999999999,
4.625149999999999,
4.625149999999999
],
[
1.5417199999999975,
1.5417199999999975,
1.5417199999999975
],
[
3.0834300000000017,
3.0834300000000017,
3.0834300000000017
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Os",
"Ru",
"Ru",
"Ti"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
0.27802077,
0,
0
],
[
0,
0.27802077,
0
],
[
0,
0,
0.27802077
]
] | -37.145 | [
0.192,
0.534,
0.97,
0.089
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.81083 | null | pbe | false | d571fbd855297c8449074b9a2549d1aa_216_Ti1Os1Ru2 |
[
"As",
"Cs",
"Na",
"Sb"
] | 8 | A4B2CD | AsCs4Na2Sb | As1 Cs4 Na2 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.581696647,
0,
0
],
[
-2.790848324,
4.833891093,
0
],
[
0,
0,
12.845942709
]
] | oqmd-6754693 | [
[
0,
0,
0
],
[
4.776333951521944e-16,
3.22259,
1.94985
],
[
0,
0,
4.31506
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[
0,
0,
8.53088
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[
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3.22259,
10.89609
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[
2.79085,
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0
],
[
2.79085,
1.6113,
6.42297
],
[
4.776333951521944e-16,
3.22259,
6.42297
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"As",
"Cs",
"Cs",
"Cs",
"Cs",
"Na",
"Na",
"Sb"
] | 2024-11-01 00:00:00 | [
0.125,
0.5,
0.25,
0.125
] | [
[
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0,
0
],
[
0,
5.46348886,
0
],
[
0,
0,
4.06054641
]
] | -17.6605 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
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[
0,
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | 889f675c5277e5cbd24af025abcb8647_187_Cs4Na2Sb1As1 |
[
"B",
"Be",
"Cd",
"Mn"
] | 4 | ABCD | BBeCdMn | B1 Be1 Cd1 Mn1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.856414,
2.856414
],
[
2.856414,
0,
2.856414
],
[
2.856414,
2.856414,
0
]
] | oqmd-3247139 | [
[
0,
0,
0
],
[
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[
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1.4282000000000012,
1.4282000000000012
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[
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4.284619999999999
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] | [{"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": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"B",
"Be",
"Cd",
"Mn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
],
[
0,
5.81628,
0
],
[
0,
0,
5.81628
]
] | -17.5382 | [
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0,
0,
0
] | [
[
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.88651 | null | pbe | false | f4a60ee09691d9a693810b23b3f6374c_216_Mn1Be1Cd1B1 |
[
"Cs",
"In",
"Rh"
] | 12 | A9B2C | CsIn9Rh2 | Cs1 In9 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
9.054110807,
0,
0
],
[
-4.527055404,
7.841089968,
0
],
[
0,
0,
4.365203092
]
] | oqmd-7771614 | [
[
0,
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0
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[
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[
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[
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0
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[
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] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Cs",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"Rh",
"Rh"
] | 2024-11-01 00:00:00 | [
0.08333333333333333,
0.75,
0.16666666666666666
] | [
[
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0,
0
],
[
0,
7.54405761,
0
],
[
0,
0,
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] | -43.2746 | [
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0,
0,
0,
0,
0,
0,
0,
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[
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[
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[
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[
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003002 | null | pbe | false | 91a434d76f88176b22148d48063b80ea_191_Cs1In9Rh2 |
[
"Nb",
"Ta"
] | 9 | A5B4 | Nb5Ta4 | Nb5 Ta4 | 2 | [
1,
1,
1
] | 3 | [
[
-4.978919753,
4.978919753,
1.654391859
],
[
4.978919753,
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1.654391859
],
[
4.978919753,
4.978919753,
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]
] | oqmd-9424203 | [
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[
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[
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[
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Ta",
"Ta",
"Ta",
"Ta"
] | 2024-11-01 00:00:00 | [
0.5555555555555556,
0.4444444444444444
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[
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[
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] | -97.8907 | [
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0,
0
] | [
[
0,
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0
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[
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0
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[
0.016014,
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0
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[
0.016014,
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0
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[
-0.016014,
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[
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0
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[
0.015204,
0,
0
],
[
0,
-0.015204,
0
],
[
-0.015204,
0,
0
]
] | -0.000683 | null | pbe | true | 6b65b4d6fabb607d8ae146142adf4062_139_Ta4Nb5 |
[
"Ac",
"Hf",
"Re"
] | 3 | ABC | AcHfRe | Ac1 Hf1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.423313,
3.423313
],
[
3.423313,
0,
3.423313
],
[
3.423313,
3.423313,
0
]
] | oqmd-4325371 | [
[
1.7116599999999969,
1.7116599999999969,
1.7116599999999969
],
[
5.134969999999997,
5.134969999999997,
5.134969999999997
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Ac",
"Hf",
"Re"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
4.20223,
0
],
[
0,
0,
4.20223
]
] | -25.2646 | [
-0.001,
0,
0.004
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002003 | null | pbe | true | cbc1014f8b4d0df2ac2b62665c3dde92_216_Ac1Hf1Re1 |
[
"Bi",
"Li",
"Sn"
] | 4 | A2BC | BiLi2Sn | Bi1 Li2 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.659107248,
3.659107248
],
[
3.659107248,
0,
3.659107248
],
[
3.659107248,
3.659107248,
0
]
] | oqmd-5950012 | [
[
0,
0,
0
],
[
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3.65911,
3.65911
],
[
5.48866,
5.48866,
5.48866
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[
1.82955,
1.82955,
1.82955
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Bi",
"Li",
"Li",
"Sn"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
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0,
0
],
[
0,
11.68576596,
0
],
[
0,
0,
11.68576596
]
] | -12.629 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | c4e1ed6a875ce69b6def65180518014b_216_Li2Sn1Bi1 |
[
"Hg",
"Sc",
"Tl"
] | 4 | A2BC | HgScTl2 | Hg1 Sc1 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.666299,
3.666299
],
[
3.666299,
0,
3.666299
],
[
3.666299,
3.666299,
0
]
] | oqmd-4725698 | [
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[
0,
0,
0
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[
3.666299999999998,
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Hg",
"Sc",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
21.41741,
0,
0
],
[
0,
21.41741,
0
],
[
0,
0,
21.41741
]
] | -11.339 | [
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-0.002,
0,
0
] | [
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],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | -0.006302 | null | pbe | true | 220729a32bc8f8fddb7e150f6a706f89_216_Sc1Tl2Hg1 |
[
"Ag",
"In",
"Y"
] | 9 | ABC | AgInY | Ag1 In1 Y1 | 3 | [
1,
1,
1
] | 3 | [
[
7.844809649,
0,
0
],
[
-3.922404824,
6.793804444,
0
],
[
0,
0,
3.954972666
]
] | oqmd-5537771 | [
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0
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[
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0
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[
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[
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] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ag",
"Ag",
"Ag",
"In",
"In",
"In",
"Y",
"Y",
"Y"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
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9.76832965,
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[
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] | -40.1162 | [
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0,
0,
-0.001,
-0.001,
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[
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[
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[
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[
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[
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[
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[
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0
],
[
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0
]
] | -0.015766 | null | pbe | true | 0c262aa193dae86dd5c3201c5972a92d_189_Y3In3Ag3 |
[
"B",
"Pd",
"Pt"
] | 6 | A4BC | B4PdPt | B4 Pd1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
-1.374137143,
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3.726513863
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[
1.374137143,
-2.842977605,
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],
[
1.374137143,
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]
] | oqmd-5813792 | [
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[
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[
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[
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] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"B",
"B",
"B",
"B",
"Pd",
"Pt"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
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0
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[
0,
13.46051121,
0
],
[
0,
0,
6.14552957
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] | -35.5676 | [
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0,
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0,
0,
-0.001
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[
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[
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.004095 | null | pbe | true | 13aa60a6cbdcbdad899216ebc39e2a74_71_B4Pd1Pt1 |
[
"Ba",
"Sn",
"U"
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1,
1,
1
] | 3 | [
[
0,
3.920322778,
3.920322778
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[
3.920322778,
0,
3.920322778
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[
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3.920322778,
0
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Ba",
"Sn",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
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[
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[
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3.102
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[
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[
0,
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0
]
] | 3.9972 | null | pbe | true | 2e10e8e499762ba21dbef066f9485024_216_Ba1U1Sn1 |
[
"Cs",
"Cu",
"O"
] | 48 | A5B4C3 | Cs3Cu5O4 | Cs3 Cu5 O4 | 3 | [
1,
1,
1
] | 3 | [
[
10.270499,
0,
0.002571
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[
0,
7.512403,
0
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[
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14.050778
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[
0.022444,
0.010444,
0.01473
],
[
0.011626,
0.013492,
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],
[
-0.011626,
0.013492,
0.040784
],
[
-0.022444,
0.010444,
-0.01473
],
[
-0.012827,
-0.027877,
-0.022748
],
[
-0.018352,
-0.00407,
0.043034
],
[
0.018352,
0.00407,
-0.043034
],
[
0.012827,
0.027877,
0.022748
],
[
0.022444,
-0.010444,
0.01473
],
[
0.011626,
-0.013492,
-0.040784
],
[
-0.011626,
-0.013492,
0.040784
],
[
-0.022444,
-0.010444,
-0.01473
],
[
-0.012827,
0.027877,
-0.022748
],
[
-0.018352,
0.00407,
0.043034
]
] | null | null | pbe | false | df26038018ef9b5e60b4b6f85ed9c5c4_14_Cs12Cu20O16 |
[
"C",
"Er",
"I"
] | 6 | ABC | CErI | C1 Er1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
3.625810864,
-1.932992534,
0
],
[
3.625810864,
1.932992534,
0
],
[
-0.6981015,
0,
11.21166198
]
] | oqmd-5415254 | [
[
3.8620200000000007,
-1.2451686760787637e-17,
5.288609999999999
],
[
2.6915000000000004,
-1.9144748448484307e-15,
5.923050000000001
],
[
5.93126,
-1.843882307594611e-15,
4.257420000000001
],
[
0.6222600000000013,
-2.567324199397458e-17,
6.9542399999999995
],
[
1.1447700000000025,
1.2224602215393525e-17,
2.165500000000005
],
[
5.40875,
-7.085547215433447e-17,
9.046169999999996
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"C",
"C",
"Er",
"Er",
"I",
"I"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.13331321,
0,
-0.36912833
],
[
0,
1.81905329,
0
],
[
-0.36912833,
0,
2.23939291
]
] | -35.7183 | [
0,
0,
-0.001,
-0.001,
0,
0
] | [
[
0.043522,
0,
0.006861
],
[
-0.043522,
0,
-0.006861
],
[
0.010565,
0,
-0.022972
],
[
-0.010565,
0,
0.022972
],
[
-0.003678,
0,
-0.000944
],
[
0.003678,
0,
0.000944
]
] | -0.019834 | null | pbe | true | 62d7ecf32e623d481cee3e0a02531f41_12_Er2C2I2 |
[
"H",
"Pu",
"Sn"
] | 5 | A3BC | HPu3Sn | H1 Pu3 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
4.805972564,
0,
0
],
[
0,
4.805972564,
0
],
[
0,
0,
4.805972564
]
] | oqmd-9406166 | [
[
0,
0,
0
],
[
2.40299,
0,
0
],
[
0,
2.40299,
0
],
[
0,
0,
2.40299
],
[
2.40299,
2.40299,
2.40299
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"H",
"Pu",
"Pu",
"Pu",
"Sn"
] | 2024-11-01 00:00:00 | [
0.2,
0.6,
0.2
] | [
[
7.09875646,
0,
0
],
[
0,
7.09875646,
0
],
[
0,
0,
7.09875646
]
] | -51.8358 | [
-0.025,
5.736,
5.961,
5.611,
-0.162
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 18.5321 | null | pbe | true | e7aec66670da8c153b64887b53f290e6_221_Pu3Sn1H1 |
[
"As",
"Cd",
"Mg",
"O"
] | 8 | ABCD | AsCdMgO | As1 Cd1 Mg1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
3.291248317,
0,
0
],
[
0,
7.306363973,
0
],
[
0,
0,
6.318910826
]
] | oqmd-5381852 | [
[
0,
6.081200000000001,
2.372039999999999
],
[
0,
1.2251599999999985,
5.5314999999999985
],
[
0,
1.337899999999998,
2.8515300000000012
],
[
0,
5.968460000000001,
6.010990000000001
],
[
1.6456200000000003,
3.022730000000002,
0.3926899999999999
],
[
1.6456200000000003,
4.283629999999997,
3.552150000000002
],
[
1.6456200000000003,
2.8091200000000005,
2.307620000000002
],
[
1.6456200000000003,
4.497239999999999,
5.467080000000002
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"As",
"As",
"Cd",
"Cd",
"Mg",
"Mg",
"O",
"O"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
11.92765678,
0,
0
],
[
0,
23.86687146,
0
],
[
0,
0,
20.79186434
]
] | -31.6837 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.039858,
-0.014471
],
[
0,
0.039858,
-0.014471
],
[
0,
0.010927,
0.029177
],
[
0,
-0.010927,
0.029177
],
[
0,
0.004778,
0.001484
],
[
0,
-0.004778,
0.001484
],
[
0,
0.001654,
-0.01619
],
[
0,
-0.001654,
-0.01619
]
] | null | null | pbe | true | f3fca87b955b48c4454b790bd73a93fe_26_Mg2Cd2As2O2 |
[
"Mn",
"Pt",
"Sc",
"Zn"
] | 4 | ABCD | MnPtScZn | Mn1 Pt1 Sc1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.202671,
3.202671
],
[
3.202671,
0,
3.202671
],
[
3.202671,
3.202671,
0
]
] | oqmd-2858632 | [
[
4.803999999999997,
4.803999999999997,
4.803999999999997
],
[
3.202669999999999,
3.202669999999999,
3.202669999999999
],
[
1.601329999999998,
1.601329999999998,
1.601329999999998
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Mn",
"Pt",
"Sc",
"Zn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
12.71906,
0,
0
],
[
0,
12.71906,
0
],
[
0,
0,
12.71906
]
] | -24.7113 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.05852 | null | pbe | false | 3ce559f8bd14b302cc57dd1f9c366b8f_216_Sc1Mn1Zn1Pt1 |
[
"Cu",
"Lu",
"Pb",
"V"
] | 4 | ABCD | CuLuPbV | Cu1 Lu1 Pb1 V1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.424022,
3.424022
],
[
3.424022,
0,
3.424022
],
[
3.424022,
3.424022,
0
]
] | oqmd-2617718 | [
[
5.1360300000000025,
5.1360300000000025,
5.1360300000000025
],
[
3.424020000000002,
3.424020000000002,
3.424020000000002
],
[
0,
0,
0
],
[
1.712010000000001,
1.712010000000001,
1.712010000000001
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"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"]}] | [
"Cu",
"Lu",
"Pb",
"V"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
7.0438,
0,
0
],
[
0,
7.0438,
0
],
[
0,
0,
7.0438
]
] | -19.9656 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.36874 | null | pbe | false | 80d167269962f5065af8353c6be60970_216_Lu1V1Cu1Pb1 |
[
"Ca",
"In"
] | 2 | AB | CaIn | Ca1 In1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
3.599593,
3.599593
],
[
3.599593,
0,
3.599593
],
[
3.599593,
3.599593,
0
]
] | oqmd-4124445 | [
[
0,
0,
0
],
[
1.799800000000001,
1.799800000000001,
1.799800000000001
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ca",
"In"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
4.96494,
0,
0
],
[
0,
4.96494,
0
],
[
0,
0,
4.96494
]
] | -3.84634 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | 0b7a2ed2a12138406edbfc202be5f48b_216_Ca1In1 |
[
"Cs",
"Ge",
"Hg",
"Te"
] | 9 | A4B3CD | CsGeHg3Te4 | Cs1 Ge1 Hg3 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
7.359182831,
0,
0
],
[
0,
7.359182831,
0
],
[
0,
0,
7.359182831
]
] | oqmd-6596672 | [
[
0,
0,
0
],
[
3.67959,
3.67959,
3.67959
],
[
3.67959,
3.67959,
0
],
[
3.67959,
0,
3.67959
],
[
0,
3.67959,
3.67959
],
[
2.08885,
2.08885,
2.08885
],
[
5.27033,
5.27033,
2.08885
],
[
5.27033,
2.08885,
5.27033
],
[
2.08885,
5.27033,
5.27033
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cs",
"Ge",
"Hg",
"Hg",
"Hg",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.1111111111111111,
0.1111111111111111,
0.3333333333333333,
0.4444444444444444
] | [
[
1.15559758,
0,
0
],
[
0,
1.15559758,
0
],
[
0,
0,
1.15559758
]
] | -20.6351 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.064659,
0.064659,
0.064659
],
[
-0.064659,
-0.064659,
0.064659
],
[
-0.064659,
0.064659,
-0.064659
],
[
0.064659,
-0.064659,
-0.064659
]
] | null | null | pbe | true | 43e527711bfa78b3aa3f9df223bf4020_215_Cs1Hg3Ge1Te4 |
[
"Np",
"Pd"
] | 2 | AB | NpPd | Np1 Pd1 | 2 | [
1,
1,
1
] | 3 | [
[
2.766341,
0,
0
],
[
-1.383171,
2.395736,
0
],
[
0,
0,
5.164449
]
] | oqmd-4148593 | [
[
1.3831699999999982,
0.7985800000000006,
3.8733400000000007
],
[
-8.9626411628017e-17,
1.597159999999999,
1.2911100000000009
]
] | [{"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Np",
"Pd"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
157.59467,
-0.01559,
-0.00006
],
[
-0.01559,
157.56381,
0.00002
],
[
-0.00006,
0.00002,
65.32192
]
] | -18.0157 | [
0,
0
] | [
[
-0.000005,
-0.000015,
-0.00005
],
[
0.000005,
0.000015,
0.00005
]
] | 3.24373 | null | pbe | true | 2ae1986ff548bda10161a07282bdbc39_187_Np1Pd1 |
[
"Br",
"Cl",
"Ti"
] | 8 | A2BC | BrCl2Ti | Br1 Cl2 Ti1 | 3 | [
1,
1,
1
] | 3 | [
[
5.759585204,
0,
0
],
[
0,
3.355992072,
5.871816235
],
[
0,
-3.355992072,
5.871816235
]
] | oqmd-6757255 | [
[
4.31969,
2.24193,
4.081650000000001
],
[
1.4399,
-2.24193,
4.08165
],
[
1.4399,
0.9609000000000002,
1.6980700000000002
],
[
4.31969,
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1.6980700000000002
],
[
1.4399,
1.42687,
5.9568
],
[
4.31969,
-1.4268700000000003,
5.9568
],
[
0,
-1.003889555964288e-19,
0.007110000000000001
],
[
2.87979,
-1.003889555964288e-19,
0.007110000000000001
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Br",
"Br",
"Cl",
"Cl",
"Cl",
"Cl",
"Ti",
"Ti"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
3.10667919,
0,
0
],
[
0,
3.19302562,
0
],
[
0,
0,
3.84973207
]
] | -37.9165 | [
0,
-0.002,
-0.002,
-0.003,
-0.002,
-0.002,
0.081,
0.083
] | [
[
0,
0.037486,
0.042703
],
[
0,
-0.037486,
0.042703
],
[
0,
-0.025422,
-0.027656
],
[
0,
0.025422,
-0.027656
],
[
0,
0.0076,
0.006187
],
[
0,
-0.0076,
0.006187
],
[
0,
0,
-0.021234
],
[
0,
0,
-0.021234
]
] | 0.166493 | null | pbe | false | c97793387b9c7498742373bf7c24b733_40_Ti2Br2Cl4 |
[
"Br",
"Fe",
"Rh"
] | 11 | A8B2C | Br8Fe2Rh | Br8 Fe2 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
6.09568218,
-5.004880753,
0
],
[
6.09568218,
5.004880753,
0
],
[
-0.648116905,
0,
6.300131079
]
] | oqmd-7788390 | [
[
4.883929999999999,
-3.21932,
1.30353
],
[
4.88393,
3.21932,
1.30353
],
[
7.46998,
1.8884620198936836e-16,
1.55425
],
[
1.96092,
3.7030819122046205e-17,
1.6809200000000002
],
[
9.58233,
-4.2755340317981646e-16,
4.61921
],
[
4.07327,
8.622315629214446e-17,
4.74588
],
[
6.65932,
-3.21932,
4.996600000000001
],
[
6.65932,
3.2193200000000006,
4.996600000000001
],
[
9.64915,
-3.685763643956673e-16,
2.25084
],
[
1.8940999999999997,
5.4029516266678295e-18,
4.04929
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Fe",
"Fe",
"Rh"
] | 2024-11-01 00:00:00 | [
0.7272727272727273,
0.18181818181818185,
0.09090909090909093
] | [
[
3.40687002,
0,
0.52800611
],
[
0,
3.36004967,
0
],
[
0.52800611,
0,
2.62408493
]
] | -41.9681 | [
0.135,
0.132,
0.234,
0.118,
0.118,
0.234,
0.132,
0.135,
3.535,
3.535,
-0.08
] | [
[
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0.005752
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[
0.000147,
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0.005752
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[
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0,
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[
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0,
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[
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0,
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[
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0,
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[
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[
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[
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0,
0.03901
],
[
-0.035246,
0,
-0.03901
],
[
0,
0,
0
]
] | 9.00285 | null | pbe | false | 69ee720d37f843807fa4943b846f7567_12_Fe2Rh1Br8 |
[
"Ca",
"Cl",
"P"
] | 4 | A2BC | Ca2ClP | Ca2 Cl1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
2.088634696,
1.205873804,
6.789826434
],
[
-2.088634696,
1.205873804,
6.789826434
],
[
0,
-2.411747608,
6.789826434
]
] | oqmd-5309920 | [
[
3.4342398349237827e-18,
-1.1704705499125041e-17,
4.839660000000004
],
[
6.904507722953895e-17,
-3.0842174583798104e-17,
15.529820000000006
],
[
0,
0,
0
],
[
3.9929819042725794e-17,
2.3624573376764855e-17,
10.184740000000003
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ca",
"Ca",
"Cl",
"P"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
3.86119914,
0,
0
],
[
0,
3.86119914,
0
],
[
0,
0,
3.54156786
]
] | -17.9222 | [
0,
0,
0,
0
] | [
[
0,
0,
0.037315
],
[
0,
0,
-0.037315
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | ecabe4b809d980a9dddd24548cf39ae1_166_Ca2P1Cl1 |
[
"Li",
"Nb",
"Pm"
] | 3 | ABC | LiNbPm | Li1 Nb1 Pm1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.405579,
3.405579
],
[
3.405579,
0,
3.405579
],
[
3.405579,
3.405579,
0
]
] | oqmd-3239727 | [
[
1.702789999999998,
1.702789999999998,
1.702789999999998
],
[
5.108360000000001,
5.108360000000001,
5.108360000000001
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Li",
"Nb",
"Pm"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0.0343
],
[
0.0343,
5.57847,
0.0343
],
[
0.0343,
0.0343,
5.57847
]
] | -12.6541 | [
0,
0,
0
] | [
[
-0.000248,
-0.000248,
-0.000248
],
[
0.000099,
0.000099,
0.000099
],
[
0.000148,
0.000148,
0.000148
]
] | 2.02662 | null | pbe | true | 812e269ce102338b31cfeff9ba342136_216_Li1Pm1Nb1 |
[
"Cs",
"Pt",
"Sb"
] | 12 | ABC | CsPtSb | Cs1 Pt1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
7.65708468,
0,
0
],
[
0,
7.54857949,
0
],
[
-3.736852329,
0,
7.351919194
]
] | oqmd-9465664 | [
[
2.11676,
2.76027,
0.76851
],
[
3.6719,
6.53456,
2.90745
],
[
0.24832999999999988,
1.0140199999999997,
4.44447
],
[
1.8034699999999997,
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6.58341
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[
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6.660199999999999,
1.18424
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[
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2.49172
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[
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4.86019
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[
4.03855,
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6.16768
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[
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[
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3.04329
],
[
4.03839,
2.703139999999999,
4.30863
],
[
-1.98658,
6.477429999999999,
6.719250000000001
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Cs",
"Cs",
"Cs",
"Cs",
"Pt",
"Pt",
"Pt",
"Pt",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0.17418493
],
[
0,
5.17380195,
0
],
[
0.17418493,
0,
5.64983701
]
] | -50.1427 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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0.00041
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[
0.011817,
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-0.00041
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[
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0.00041
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[
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[
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[
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[
0.008206,
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[
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[
0.015015,
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0.006004
],
[
-0.015015,
0.000431,
-0.006004
],
[
0.015015,
0.000431,
0.006004
]
] | 0.008346 | null | pbe | true | a479daa3e7613086532339e1c5a30cf9_14_Cs4Sb4Pt4 |
[
"Cu",
"Na",
"Si"
] | 4 | A2BC | CuNa2Si | Cu1 Na2 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.246238272,
3.246238272
],
[
3.246238272,
0,
3.246238272
],
[
3.246238272,
3.246238272,
0
]
] | oqmd-9335954 | [
[
0,
0,
0
],
[
3.246239999999999,
3.246239999999999,
3.2462399999999993
],
[
4.8693599999999995,
4.8693599999999995,
4.86936
],
[
1.6231199999999997,
1.6231199999999997,
1.6231199999999997
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Cu",
"Na",
"Na",
"Si"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
21.37447736,
0,
0
],
[
0,
21.37447736,
0
],
[
0,
0,
21.37447736
]
] | -10.8808 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | true | 583a0bbdba677f75a39f3c477df7ba16_216_Na2Cu1Si1 |
[
"Mn",
"Rb",
"Si"
] | 3 | ABC | MnRbSi | Mn1 Rb1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.480318,
3.480318
],
[
3.480318,
0,
3.480318
],
[
3.480318,
3.480318,
0
]
] | oqmd-3490718 | [
[
0,
0,
0
],
[
1.7401600000000006,
1.7401600000000006,
1.7401600000000006
],
[
5.220480000000002,
5.220480000000002,
5.220480000000002
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Mn",
"Rb",
"Si"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
4.83416,
0,
0
],
[
0,
4.83416,
0
],
[
0,
0,
4.83416
]
] | -12.365 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.0082 | null | pbe | false | 517e13efc027174b6201bbd251bc6813_216_Rb1Mn1Si1 |
[
"Ag",
"Au",
"Bi",
"Rb"
] | 4 | ABCD | AgAuBiRb | Ag1 Au1 Bi1 Rb1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.757738,
3.757738
],
[
3.757738,
0,
3.757738
],
[
3.757738,
3.757738,
0
]
] | oqmd-3030710 | [
[
3.75774,
3.75774,
3.75774
],
[
5.63661,
5.63661,
5.63661
],
[
0,
0,
0
],
[
1.87887,
1.87887,
1.87887
]
] | [{"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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Ag",
"Au",
"Bi",
"Rb"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.86085,
0,
0
],
[
0,
3.86085,
0
],
[
0,
0,
3.86085
]
] | -10.2823 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | true | 165297b36302889e78489a68a9f85d5d_216_Rb1Ag1Bi1Au1 |
[
"Si",
"Sr",
"Zn"
] | 12 | ABC | SiSrZn | Si1 Sr1 Zn1 | 3 | [
1,
1,
1
] | 3 | [
[
7.64179213,
0,
0
],
[
0,
4.529692539,
0
],
[
0,
0,
7.676451476
]
] | oqmd-7936064 | [
[
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1.13242,
0.72935
],
[
2.3067100000000003,
1.13242,
3.10887
],
[
5.33508,
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4.56758
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[
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6.947099999999999
],
[
3.81678,
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[
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2.30504
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[
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[
3.82501,
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6.14327
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[
1.30369,
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0.61777
],
[
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1.13242,
3.22045
],
[
2.5172000000000003,
3.39727,
4.456
],
[
6.338100000000001,
3.39727,
7.05868
]
] | [{"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Si",
"Si",
"Si",
"Si",
"Sr",
"Sr",
"Sr",
"Sr",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.40649556,
0,
0
],
[
0,
6.14240498,
0
],
[
0,
0,
4.88623208
]
] | -37.8866 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.007787,
0,
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[
0.007787,
0,
0.012136
],
[
-0.007787,
0,
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[
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0,
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[
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[
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0,
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[
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0,
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[
0.010418,
0,
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[
0.023741,
0,
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[
0.023741,
0,
-0.028297
],
[
-0.023741,
0,
0.028297
],
[
-0.023741,
0,
-0.028297
]
] | null | null | pbe | true | 8ce47bf44f5c65f3a46f5c12a380cf1b_62_Sr4Zn4Si4 |
[
"Al",
"Co",
"Fe",
"Sc"
] | 4 | ABCD | AlCoFeSc | Al1 Co1 Fe1 Sc1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.988482,
2.988482
],
[
2.988482,
0,
2.988482
],
[
2.988482,
2.988482,
0
]
] | oqmd-2120768 | [
[
0,
0,
0
],
[
1.494239999999999,
1.494239999999999,
1.494239999999999
],
[
4.482720000000001,
4.482720000000001,
4.482720000000001
],
[
2.988480000000003,
2.988480000000003,
2.988480000000003
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Al",
"Co",
"Fe",
"Sc"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
12.73229,
0,
0
],
[
0,
12.73229,
0
],
[
0,
0,
12.73229
]
] | -26.8105 | [
-0.013,
0.111,
0.845,
-0.04
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.907169 | null | pbe | true | b37709b9aa5a4f522c0d5ba83dd97b03_216_Sc1Al1Fe1Co1 |
[
"Ba",
"O",
"P",
"Tm"
] | 8 | ABCD | BaOPTm | Ba1 O1 P1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
5.468866,
0,
0
],
[
0,
5.468866,
0
],
[
0,
0,
6.158135
]
] | oqmd-3099237 | [
[
1.3672300000000013,
1.3672300000000013,
0.01061000000000002
],
[
4.101660000000001,
4.101660000000001,
6.147549999999997
],
[
4.101660000000001,
1.3672300000000013,
0
],
[
1.3672300000000013,
4.101660000000001,
0
],
[
4.101660000000001,
4.101660000000001,
3.065369999999997
],
[
1.3672300000000013,
1.3672300000000013,
3.092769999999999
],
[
4.101660000000001,
1.3672300000000013,
3.0790599999999997
],
[
1.3672300000000013,
4.101660000000001,
3.0790599999999997
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Ba",
"Ba",
"O",
"O",
"P",
"P",
"Tm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
12.19718,
0,
0
],
[
0,
12.19718,
0
],
[
0,
0,
10.31778
]
] | -47.6969 | [
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0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.012869
],
[
0,
0,
0.012869
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.017938
],
[
0,
0,
-0.017938
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001195 | null | pbe | true | 3065f115d339465b5cad149a6b8bcd68_129_Ba2Tm2P2O2 |
[
"B",
"Mn",
"V",
"Zn"
] | 4 | ABCD | BMnVZn | B1 Mn1 V1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.779435,
2.779435
],
[
2.779435,
0,
2.779435
],
[
2.779435,
2.779435,
0
]
] | oqmd-2274281 | [
[
1.3897199999999996,
1.3897199999999996,
1.3897199999999996
],
[
2.7794300000000005,
2.7794300000000005,
2.7794300000000005
],
[
0,
0,
0
],
[
4.169159999999999,
4.169159999999999,
4.169159999999999
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"B",
"Mn",
"V",
"Zn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
78.05059,
0,
0
],
[
0,
78.05059,
0
],
[
0,
0,
78.05059
]
] | -24.7476 | [
-0.026,
2.109,
-1.462,
-0.025
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.654604 | null | pbe | false | 5735b753aaa8da2aa52a7a4df962d96d_216_Mn1V1Zn1B1 |
[
"C",
"Mo",
"Sn",
"Tl"
] | 8 | A4B2CD | C2Mo4SnTl | C2 Mo4 Sn1 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
3.183754102,
0,
0
],
[
-1.591877051,
2.757211932,
0
],
[
0,
0,
13.796843343
]
] | oqmd-8949034 | [
[
1.5918799999999995,
0.91907,
3.39911
],
[
1.5918799999999995,
0.91907,
10.39773
],
[
-8.885385584506118e-17,
1.83814,
2.28911
],
[
0,
0,
4.479400000000001
],
[
0,
0,
9.31744
],
[
-8.885385584506118e-17,
1.83814,
11.50773
],
[
0,
0,
0
],
[
-8.885385584506118e-17,
1.83814,
6.898420000000001
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"C",
"C",
"Mo",
"Mo",
"Mo",
"Mo",
"Sn",
"Tl"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.125,
0.125
] | [
[
4.72003557,
0,
0
],
[
0,
4.72003557,
0
],
[
0,
0,
1.76276877
]
] | -67.4149 | [
0,
0,
0.003,
-0.001,
-0.001,
0.003,
0.001,
0
] | [
[
0,
0,
-0.015901
],
[
0,
0,
0.015901
],
[
0,
0,
0.011943
],
[
0,
0,
-0.019601
],
[
0,
0,
0.019601
],
[
0,
0,
-0.011943
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.01047 | null | pbe | true | b422a72758eb5657fc66f9c777b5dd5d_187_Tl1Sn1Mo4C2 |
[
"Ca",
"Rh",
"Sn",
"Zn"
] | 6 | A3BCD | CaRh3SnZn | Ca1 Rh3 Sn1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
5.676248423,
0,
0
],
[
-2.838124211,
4.915775332,
0
],
[
0,
0,
4.049046659
]
] | oqmd-6510908 | [
[
0,
0,
0
],
[
-1.36938,
2.4865699999999995,
2.02452
],
[
1.36938,
2.4865699999999995,
2.02452
],
[
-1.8165888165784807e-16,
4.858399999999999,
2.02452
],
[
2.83812,
1.63859,
0
],
[
-4.502340487261901e-16,
3.27718,
0
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ca",
"Rh",
"Rh",
"Rh",
"Sn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
6.27142046,
0,
0
],
[
0,
6.27142046,
0
],
[
0,
0,
0.16015785
]
] | -31.8047 | [
0,
0.001,
0.001,
0.001,
0,
0
] | [
[
0,
0,
0
],
[
0.030006,
0.017324,
0
],
[
-0.030006,
0.017324,
0
],
[
0,
-0.034648,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.01417 | null | pbe | false | 4c7d94903221cedf3a285c0a07bfee94_187_Ca1Zn1Sn1Rh3 |
[
"Er",
"Ga",
"Sc"
] | 4 | A2BC | ErGa2Sc | Er1 Ga2 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
3.953988918,
0,
0
],
[
0,
2.087184077,
5.264349298
],
[
0,
-2.087184077,
5.264349298
]
] | oqmd-6429513 | [
[
1.97699,
7.371296690601616e-18,
3.78246
],
[
1.97699,
-6.3701689433179195e-18,
0.8529099999999998
],
[
0,
-2.8069706367527194e-17,
9.714569999999998
],
[
0,
-2.3391182629932053e-17,
6.70747
]
] | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Er",
"Ga",
"Ga",
"Sc"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
6.88494535,
0,
0
],
[
0,
7.2133141,
0
],
[
0,
0,
5.67468245
]
] | -19.3723 | [
0.006,
0,
0,
0.01
] | [
[
0,
0,
-0.009709
],
[
0,
0,
0.023778
],
[
0,
0,
-0.007913
],
[
0,
0,
-0.006156
]
] | 0.038388 | null | pbe | true | 6ab64dd0b1d1a9c1340c1d5e8a4e6ffe_38_Er1Sc1Ga2 |
[
"Mn",
"Ni",
"Ta"
] | 4 | A2BC | Mn2NiTa | Mn2 Ni1 Ta1 | 3 | [
1,
1,
1
] | 3 | [
[
2.072156,
1.19636,
3.383817
],
[
-2.072156,
1.19636,
3.383817
],
[
0,
-2.39272,
3.383817
]
] | oqmd-3990656 | [
[
0,
0,
0
],
[
2.397113590425584e-17,
-2.470897730967355e-17,
7.613579999999998
],
[
-3.521369131649698e-17,
-5.0153166138955565e-17,
2.537860000000003
],
[
-1.945603120154437e-18,
-9.868558402727207e-17,
5.0757299999999965
]
] | [{"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"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Mn",
"Mn",
"Ni",
"Ta"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
99.95821,
0,
0
],
[
0,
99.95824,
0
],
[
0,
0,
99.95823
]
] | -35.3366 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.74225 | null | pbe | false | 1078d8c726450232599d6deaae82304a_216_Ta1Mn2Ni1 |
[
"Ag",
"Fe",
"Hf",
"Si"
] | 4 | ABCD | AgFeHfSi | Ag1 Fe1 Hf1 Si1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.137026,
3.137026
],
[
3.137026,
0,
3.137026
],
[
3.137026,
3.137026,
0
]
] | oqmd-2840892 | [
[
1.5685099999999983,
1.5685099999999983,
1.5685099999999983
],
[
4.705539999999998,
4.705539999999998,
4.705539999999998
],
[
3.13703,
3.13703,
3.13703
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ag",
"Fe",
"Hf",
"Si"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.27914,
0,
0
],
[
0,
6.27914,
0
],
[
0,
0,
6.27914
]
] | -26.4083 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.18258 | null | pbe | true | fce5c07f8691f791ec85331d6a2f1013_216_Hf1Fe1Si1Ag1 |
[
"Ho",
"Pd",
"Pt",
"Sn",
"Tb"
] | 9 | A3B2C2DE | Ho2PdPt2Sn3Tb | Ho2 Pd1 Pt2 Sn3 Tb1 | 5 | [
1,
1,
1
] | 3 | [
[
4.008256036,
0,
0
],
[
0,
6.526465672,
3.756594375
],
[
0,
-6.526465672,
3.756594375
]
] | oqmd-6904141 | [
[
0,
3.86165,
5.28956
],
[
0,
-3.86165,
5.28956
],
[
0,
4.9015993476635575e-19,
0.01027
],
[
2.00413,
2.18997,
3.7522
],
[
2.00413,
-2.1899700000000006,
3.7522
],
[
2.00413,
4.84046,
2.7913399999999995
],
[
2.00413,
-4.522788317175173e-17,
1.93376
],
[
2.00413,
-4.84046,
2.79134
],
[
0,
4.6913907119006505e-18,
4.44251
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}] | [
"Ho",
"Ho",
"Pd",
"Pt",
"Pt",
"Sn",
"Sn",
"Sn",
"Tb"
] | 2024-11-01 00:00:00 | [
0.2222222222222222,
0.1111111111111111,
0.2222222222222222,
0.3333333333333333,
0.1111111111111111
] | [
[
4.45025585,
0,
0
],
[
0,
2.76039564,
0
],
[
0,
0,
3.22457053
]
] | -52.5263 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.008336,
0.006364
],
[
0,
0.008336,
0.006364
],
[
0,
0,
-0.017921
],
[
0,
-0.017056,
0.001978
],
[
0,
0.017056,
0.001978
],
[
0,
0.054646,
0.004377
],
[
0,
0,
0.002312
],
[
0,
-0.054646,
0.004377
],
[
0,
0,
-0.00983
]
] | -0.002246 | null | pbe | true | 62f80dc6332ac152c0877514f3d910a2_38_Tb1Ho2Sn3Pd1Pt2 |
[
"Al",
"In",
"Sm"
] | 10 | A5B4C | Al4InSm5 | Sm5 Al4 In1 | 3 | [
1,
1,
1
] | 3 | [
[
3.69747206,
0,
0
],
[
0,
3.69747206,
0
],
[
0,
0,
18.69317102
]
] | agm003650062 | [
[
1.84873603,
1.84873603,
2.02415282449037
],
[
1.84873603,
1.84873603,
5.703509487732268
],
[
1.84873603,
1.84873603,
9.34658551
],
[
1.84873603,
1.84873603,
12.989661532267732
],
[
1.84873603,
1.84873603,
16.669018195509633
],
[
0,
0,
3.8635298221944776
],
[
0,
0,
7.522892269713384
],
[
0,
0,
11.170278750286618
],
[
0,
0,
14.829641197805524
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Al",
"Al",
"Al",
"Al",
"In"
] | 2023-11-16 06:57:59 | [
0.4,
0.1,
0.5
] | [
[
0.8750887,
0,
0
],
[
0,
0.8750887,
0
],
[
0,
0,
1.0831565
]
] | -45.251582 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00539319
],
[
0,
0,
0.00236847
],
[
0,
0,
0
],
[
0,
0,
-0.00236847
],
[
0,
0,
-0.00539319
],
[
0,
0,
0.00101821
],
[
0,
0,
0.00257847
],
[
0,
0,
-0.00257847
],
[
0,
0,
-0.00101821
],
[
0,
0,
0
]
] | 0.000002 | 3.79171 | pbe | true | 27864b1c93667cf2f11980b81a6014ee_123_Sm5Al4In1 |
[
"Ca",
"Ge",
"Tl"
] | 3 | ABC | CaGeTl | Ca1 Ge1 Tl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.544264,
3.544264
],
[
3.544264,
0,
3.544264
],
[
3.544264,
3.544264,
0
]
] | oqmd-3417336 | [
[
0,
0,
0
],
[
1.7721300000000018,
1.7721300000000018,
1.7721300000000018
],
[
5.316399999999996,
5.316399999999996,
5.316399999999996
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Ca",
"Ge",
"Tl"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.17456,
0,
0
],
[
0,
1.17456,
0
],
[
0,
0,
1.17456
]
] | -8.92175 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | 2d6c9238d84b5cbd6f2aa2622c80eacc_216_Ca1Tl1Ge1 |
[
"Cd",
"F",
"Y"
] | 4 | A2BC | CdF2Y | Y1 Cd1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.23486247,
3.23486247
],
[
3.23486247,
0,
3.23486247
],
[
3.23486247,
3.23486247,
0
]
] | agm002671349 | [
[
0,
0,
0
],
[
1.617431235,
1.617431235,
1.617431235
],
[
4.852293705,
4.852293705,
4.852293705
],
[
3.23486247,
3.23486247,
3.23486247
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[
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[
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1
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[
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[
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1
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