elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Co",
"Hf",
"P"
] | 5 | A2BCD | AuCo2HfP | Hf1 Co2 P1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.16168176,
0,
0
],
[
0,
4.70156196,
0
],
[
0,
0,
4.16168176
]
] | agm001598015 | [
[
2.08084088,
2.35078098,
2.08084088
],
[
0,
2.35078098,
0
],
[
0,
0,
0
],
[
0,
0,
2.08084088
],
[
2.08084088,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "P", "attached":... | [
"Hf",
"Au",
"P",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
2.4854372,
0,
0
],
[
0,
4.7535233,
0
],
[
0,
0,
2.4854372
]
] | -32.316533 | [
-0.07,
0.002,
0.004,
0.616,
0.806
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.276611 | 3.687827 | pbe | true | 7286840bfc19e2d46351b50a1b759c18_123_Hf1Co2P1Au1 |
[
"Au",
"Cr",
"Ge",
"Li"
] | 4 | ABCD | AuCrGeLi | Li1 Cr1 Ge1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.42640024,
0,
0
],
[
2.21320012,
3.83337505,
0
],
[
2.21320012,
1.27779168,
3.61414066
]
] | agm001907801 | [
[
2.21320012,
1.2777916825,
0.903535165
],
[
0,
0,
0
],
[
4.42640024,
2.555583365,
1.80707033
],
[
6.63960036,
3.8333750474999997,
2.710605495
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Li", "attached"... | [
"Cr",
"Ge",
"Au",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.4841585,
0,
0
],
[
0,
4.4841585,
0
],
[
0,
0,
4.4841585
]
] | -19.92134 | [
3.021,
-0.128,
0.031,
-0.019
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.061877 | 2.345603 | pbe | true | 18b6d4f3e1c1474d6b6484a503745cec_216_Li1Cr1Ge1Au1 |
[
"Au",
"Cr",
"Mn",
"Nb"
] | 5 | A2BCD | AuCr2MnNb | Mn1 Nb1 Cr2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.1346042,
0,
0
],
[
0,
4.7763094,
0
],
[
0,
0,
4.1346042
]
] | agm001495194 | [
[
0,
0,
2.0673021
],
[
2.0673021,
0,
0
],
[
2.0673021,
2.3881547,
2.0673021
],
[
0,
0,
0
],
[
0,
2.3881547,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mn", "attached"... | [
"Cr",
"Cr",
"Nb",
"Mn",
"Au"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
5.831379,
0,
0
],
[
0,
2.0349064,
0
],
[
0,
0,
5.831379
]
] | -36.514173 | [
-0.005,
0.006,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000198 | 6.641344 | pbe | true | 9eae8e1e53455b321546a53b8c5d4143_123_Mn1Nb1Cr2Au1 |
[
"Au",
"Cs",
"F",
"Se"
] | 20 | A6B2CD | Au2Cs6FSe | Cs12 Au4 Se2 F2 | 4 | [
1,
1,
1
] | 3 | [
[
8.56718028,
0,
-0.15845053
],
[
0,
9.14566269,
0
],
[
-0.15104101,
0,
12.50294151
]
] | agm004969848 | [
[
2.49770854103356,
6.24427171465684,
0.6818905960744502
],
[
6.70577817603356,
7.47422232034316,
6.85413608607445
],
[
5.918430728966442,
2.90139097534316,
11.662600383925549
],
[
1.7103610939664402,
1.6714403696568398,
5.4903548939255495
],
[
2.6... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Au", "attached": ... | [
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Au",
"Au",
"Au",
"Au",
"Se",
"Se",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.22632328,
0,
-0.05487792
],
[
0,
0.23416865,
0
],
[
-0.05487792,
0,
0.229566
]
] | -52.657706 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00268956,
0.00084913,
0.00303673
],
[
0.00268956,
-0.00084913,
0.00303673
],
[
-0.00268956,
-0.00084913,
-0.00303673
],
[
-0.00268956,
0.00084913,
-0.00303673
],
[
-0.00190869,
0.0016488,
0.00173391
],
[
-0.00190869,
-0.0016... | -0.000151 | 10.102027 | pbe | true | 5af8bfb1c70c9e80bbd5f9de532df84e_14_Cs12Au4Se2F2 |
[
"Au",
"Cs",
"Li",
"S"
] | 5 | A2BCD | AuCs2LiS | Cs2 Li1 Au1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
6.61825617,
0,
0
],
[
0,
6.61825617,
0
],
[
0,
0,
4.28807887
]
] | agm001667584 | [
[
0,
3.309128085,
0
],
[
3.309128085,
0,
0
],
[
0,
0,
2.144039435
],
[
3.309128085,
3.309128085,
2.144039435
],
[
0,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached": ... | [
"Cs",
"Cs",
"S",
"Au",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.57649225,
0,
0
],
[
0,
0.57649225,
0
],
[
0,
0,
0.4353836
]
] | -14.407489 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0 | pbe | true | 2e6479a26c280b7bae465024fa59f52b_123_Cs2Li1Au1S1 |
[
"Au",
"Cu",
"F",
"Rb"
] | 9 | A6BCD | AuCuF6Rb | Rb1 Cu1 Au1 F6 | 4 | [
1,
1,
1
] | 3 | [
[
6.46660666,
-0.01708856,
0.22957581
],
[
3.2173821,
4.8007585,
0.12046407
],
[
0.19277182,
0.0039286,
5.6449595
]
] | agm005071084 | [
[
6.46406006706785,
0.0306036719573774,
0.2350450645869976
],
[
6.553122078683605,
3.154134076024001,
3.051600484458789
],
[
3.321722777347368,
1.499915332488762,
2.942528571540689
],
[
7.387844653990035,
1.9912482243910572,
1.8905711526815208
],
[
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rb", "attached": ... | [
"Rb",
"Cu",
"Au",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
3.6606493,
0.00199135,
1.7029028
],
[
0.00199152,
1.5199851,
-0.04464154
],
[
1.7029029,
-0.04464191,
5.442211
]
] | -34.021444 | [
0.002,
0.692,
0.024,
0.12,
0.03,
0.119,
0.007,
0.007,
0.03
] | [
[
0.00086665,
-0.00104538,
-0.00038359
],
[
-0.00344125,
0.00863267,
-0.00108818
],
[
-0.00071793,
-0.00068211,
0.00162821
],
[
-0.00352067,
-0.0038833,
-0.00183978
],
[
0.00127489,
-0.00240963,
0.00419204
],
[
0.00233264,
-0.00... | 1.060449 | -0.192617 | pbe | true | 153c42ad7a1b2d6da0edc9670132671a_1_Rb1Cu1Au1F6 |
[
"Au",
"Cu",
"Sm",
"Y"
] | 4 | ABCD | AuCuSmY | Sm1 Y1 Cu1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.81686257,
0,
0
],
[
0,
4.58965865,
0
],
[
-1.90843129,
0,
5.43842744
]
] | agm005182530 | [
[
1.9084312623123396,
2.294829325,
3.9193084032811596
],
[
-2.048103274860008e-8,
0,
1.5191920204150855
],
[
-4.216381949402447e-9,
0,
4.586097404495868
],
[
1.908431284216439,
2.294829325,
0.852267928662768
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached"... | [
"Sm",
"Y",
"Cu",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.6543092,
0,
0
],
[
0,
-1.600996,
0
],
[
0,
0,
-1.688928
]
] | -20.704362 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00045103
],
[
0,
0,
0.00808879
],
[
0,
0,
-0.01002937
],
[
0,
0,
0.00148954
]
] | -0.000003 | 2.812475 | pbe | true | 85e44a4719a4c5f3af8b66dadbca47ee_38_Sm1Y1Cu1Au1 |
[
"Au",
"Dy",
"Ir",
"Li"
] | 4 | ABCD | AuDyIrLi | Li1 Dy1 Ir1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.71505241,
0,
0
],
[
2.35752621,
4.08335517,
0
],
[
2.35752621,
1.36111839,
3.84982418
]
] | agm001372998 | [
[
4.715052415,
2.72223678,
1.92491209
],
[
0,
0,
0
],
[
2.3575262075,
1.36111839,
0.962456045
],
[
7.0725786225,
4.08335517,
2.887368135
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ir",
"Au",
"Li",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.834505,
0,
0
],
[
0,
2.834505,
0
],
[
0,
0,
2.834505
]
] | -20.721187 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 0.582464 | pbe | true | 6ee71365c6fb7e5f296bbde9036877bf_216_Li1Dy1Ir1Au1 |
[
"Au",
"Dy",
"Rb",
"S"
] | 16 | A4B2CD | AuDy2RbS4 | Rb2 Dy4 Au2 S8 | 4 | [
1,
1,
1
] | 3 | [
[
4.05803654,
0,
0
],
[
-2.02901827,
6.91406038,
0
],
[
0,
0,
14.15675398
]
] | agm004779095 | [
[
-2.645177727552479e-17,
1.6349558275935387,
10.617565485
],
[
2.0290182699999995,
5.279104552406461,
3.539188495
],
[
-2.029018284137228e-8,
5.101530947088732,
8.016303278896622
],
[
2.0290182902901823,
1.8125294329112673,
0.9379262888966217
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Rb", "attached": ... | [
"Rb",
"Rb",
"Dy",
"Dy",
"Dy",
"Dy",
"Au",
"Au",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.125,
0.5
] | [
[
0.32435015,
0,
0
],
[
0,
0.3443596,
0
],
[
0,
0,
0.30295554
]
] | -84.442474 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00188955,
0
],
[
0,
-0.00188955,
0
],
[
0,
-0.00063838,
0.00188473
],
[
0,
0.00063838,
0.00188473
],
[
0,
0.00063838,
-0.00188473
],
[
0,
-0.00063838,
-0.00188473
],
[
0,
0.00030212,
0
],
[
0,
... | 0 | -0.000273 | pbe | true | e7b220949bb78f8d953976b25e1ad94b_63_Rb2Dy4Au2S8 |
[
"Au",
"Fe",
"O",
"Pm"
] | 10 | A6B2CD | AuFeO6Pm2 | Pm2 Fe1 Au1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.03259943,
0,
0
],
[
0,
5.3826824,
0
],
[
0,
0,
5.3826824
]
] | agm004986221 | [
[
0.0444349843852249,
2.6913412,
0
],
[
0.0444349843852249,
0,
2.6913412
],
[
2.8356469353022398,
2.6913412,
2.6913412
],
[
3.191407277150273,
0,
0
],
[
3.6421509379263486,
1.4217222504954798,
1.4217222504954798
],
[
3.6421509379263... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pm", "attached": ... | [
"Pm",
"Pm",
"Fe",
"Au",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.2
] | [
[
0.81745714,
0,
0
],
[
0,
0.5333726,
0
],
[
0,
0,
0.5333726
]
] | -66.558359 | [
0.02,
0.02,
4.21,
-0.24,
0.033,
0.033,
0.157,
-0.169,
0.033,
0.033
] | [
[
-0.00293858,
0,
0
],
[
-0.00293858,
0,
0
],
[
0.02046813,
0,
0
],
[
-0.00083047,
0,
0
],
[
0.00486042,
-0.00757351,
-0.00757351
],
[
0.00486042,
-0.00757351,
0.00757351
],
[
-0.02943745,
0,
0
],
[
-... | 4.191862 | 2.206508 | pbe | true | 05a652472ab0c767d7cec4f6a1787ab2_99_Pm2Fe1Au1O6 |
[
"Au",
"Fe",
"La",
"Na"
] | 5 | A2BCD | Au2FeLaNa | Na1 La1 Fe1 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
5.0072646,
0,
0
],
[
0,
4.7988255,
0
],
[
0,
0,
5.0072646
]
] | agm001587353 | [
[
0,
0,
0
],
[
0,
0,
2.5036323
],
[
2.5036323,
0,
0
],
[
0,
2.39941275,
0
],
[
2.5036323,
2.39941275,
2.5036323
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
"Au",
"Au",
"Fe",
"La"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.3521912,
0,
0
],
[
0,
4.0678554,
0
],
[
0,
0,
3.3521912
]
] | -18.973081 | [
0.003,
0.009,
0.01,
2.949,
-0.166
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.525371 | 5.88625 | pbe | true | 05f27832466c139840df662db27055ca_123_Na1La1Fe1Au2 |
[
"Au",
"Ga",
"In",
"K"
] | 5 | A2BCD | Au2GaInK | K1 In1 Ga1 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
4.72224582,
0,
0
],
[
0,
4.72224582,
0
],
[
-2.36112292,
-2.36112291,
5.70500868
]
] | agm005004407 | [
[
0,
0,
0
],
[
2.361122905,
0,
2.85250434
],
[
-4.999999969612645e-9,
2.3611229099999997,
2.85250434
],
[
2.361122931173296,
2.3611229336112296,
1.3908430637761044
],
[
-3.117329557202223e-8,
-2.3611228917980472e-8,
4.314165616223895
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Au", "attached": ... | [
"K",
"In",
"Ga",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.2270737,
0,
0
],
[
0,
3.2270737,
0
],
[
0,
0,
3.2348006
]
] | -14.788089 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00238446
],
[
0,
0,
-0.00238446
]
] | -0.000005 | 2.440819 | pbe | true | 531159b3f08931cbf2849a361457c177_119_K1In1Ga1Au2 |
[
"Au",
"Ge",
"Hf",
"Pd"
] | 5 | A2BCD | AuGe2HfPd | Hf1 Ge2 Pd1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.10082688,
0,
0
],
[
0,
5.12384538,
0
],
[
0,
0,
5.10082688
]
] | agm001552052 | [
[
0,
0,
0
],
[
0,
0,
2.55041344
],
[
2.55041344,
0,
0
],
[
0,
2.56192269,
0
],
[
2.55041344,
2.56192269,
2.55041344
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pd", "attached"... | [
"Hf",
"Ge",
"Ge",
"Au",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
2.1335332,
0,
0
],
[
0,
4.0847726,
0
],
[
0,
0,
2.1335332
]
] | -23.61889 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.016174 | pbe | true | c5c417143c64ab34fa7c7570dc8a6549_123_Hf1Ge2Pd1Au1 |
[
"Au",
"Ho",
"Pd",
"Tb"
] | 4 | ABCD | AuHoPdTb | Tb1 Ho1 Pd1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.7469226,
0,
0
],
[
0,
4.66716791,
0
],
[
-1.8734613,
0,
5.32368554
]
] | agm005186722 | [
[
1.8734612997384757e-8,
0,
1.4834016941575598
],
[
1.8734612812653868,
2.333583955,
3.8643939658634134
],
[
-1.873461303986267e-8,
0,
4.392424674411711
],
[
1.873461318734613,
2.333583955,
0.9071613929383953
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached"... | [
"Tb",
"Ho",
"Pd",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.8182545,
0,
0
],
[
0,
2.8662379,
0
],
[
0,
0,
2.885486
]
] | -21.31021 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00050092
],
[
0,
0,
-0.00127237
],
[
0,
0,
0.00377762
],
[
0,
0,
-0.00200432
]
] | -0.000005 | 2.05273 | pbe | true | c4ae9360adba588a39bde1c0b1b7fe99_38_Tb1Ho1Pd1Au1 |
[
"Au",
"In",
"Li",
"Pr"
] | 8 | A4B2CD | Au4InLi2Pr | Li2 Pr1 In1 Au4 | 4 | [
1,
1,
1
] | 3 | [
[
4.57327954,
0,
0
],
[
2.28663977,
3.96057626,
0
],
[
2.28663977,
1.32019208,
9.06009047
]
] | agm004803374 | [
[
6.859919287133602,
3.9605762420626007,
6.435579317808722
],
[
2.2866397928663975,
1.3201920979373993,
2.624511152191278
],
[
0,
0,
0
],
[
4.57327954,
2.64038417,
4.530045235
],
[
4.573279562866397,
2.6403841811086393,
7.37484288327343
]... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached"... | [
"Li",
"Li",
"Pr",
"In",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.25,
0.125
] | [
[
4.142636,
0,
0
],
[
0,
4.142636,
0
],
[
0,
0,
4.0609717
]
] | -28.830968 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00042625
],
[
0,
0,
-0.00042625
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00003812
],
[
0,
0,
-0.00198349
],
[
0,
0,
0.00198349
],
[
0,
0,
-0.00003812
]
] | 0.000006 | 3.003705 | pbe | true | aec5994d8e02443399391c211711b5e2_166_Li2Pr1In1Au4 |
[
"Au",
"In",
"Sb",
"Sr"
] | 5 | A2BCD | AuInSbSr2 | Sr2 In1 Sb1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
6.22635777,
0,
0
],
[
0,
5.58027251,
0
],
[
0,
0,
6.22635777
]
] | agm001566418 | [
[
0,
0,
0
],
[
3.113178885,
2.790136255,
3.113178885
],
[
0,
0,
3.113178885
],
[
3.113178885,
0,
0
],
[
0,
2.790136255,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sb",
"Au",
"Sr",
"Sr",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.6422342,
0,
0
],
[
0,
1.1704898,
0
],
[
0,
0,
1.6422342
]
] | -13.952589 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000015 | 4.139699 | pbe | true | 2d553ca7cff693751fa44b0d1a6026ba_123_Sr2In1Sb1Au1 |
[
"Au",
"Ir",
"Pa",
"Si"
] | 10 | A4B3C2D | AuIr4Pa2Si3 | Pa2 Si3 Ir4 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.98305708,
0,
0
],
[
0,
3.98305708,
0
],
[
0,
0,
11.10516085
]
] | agm004521736 | [
[
1.99152854,
0,
2.737854140282065
],
[
0,
1.99152854,
8.367306709717935
],
[
0,
0,
5.552580425
],
[
1.99152854,
0,
9.788730540435523
],
[
0,
1.99152854,
1.3164303095644785
],
[
1.99152854,
1.99152854,
0
],
[
0,
... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached"... | [
"Pa",
"Pa",
"Si",
"Si",
"Si",
"Ir",
"Ir",
"Ir",
"Ir",
"Au"
] | 2023-11-16 06:57:59 | [
0.1,
0.4,
0.2,
0.3
] | [
[
4.6169357,
0,
0
],
[
0,
4.6169357,
0
],
[
0,
0,
4.29302
]
] | -82.105276 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00112086
],
[
0,
0,
-0.00112086
],
[
0,
0,
0
],
[
0,
0,
-0.00291453
],
[
0,
0,
0.00291453
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00061266
],
[
0,
0,
-0.00061266
],
... | -0.001235 | 7.613061 | pbe | true | c099eae9e6939dc932ab90a387598967_115_Pa2Si3Ir4Au1 |
[
"Au",
"K",
"Ni",
"O"
] | 11 | A6B2C2D | Au2K2NiO6 | K2 Ni1 Au2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.94750329,
0,
0
],
[
2.97375164,
5.15068893,
0
],
[
2.97375164,
1.71689631,
5.97369262
]
] | agm004571243 | [
[
8.921254957661558,
5.150688947168964,
3.720340375735135
],
[
2.9737516123384418,
1.716896292831037,
2.2533522442648644
],
[
0,
0,
0
],
[
5.947500340022143,
3.433790920272653,
4.7139548842341155
],
[
5.947506229977857,
3.433794319727347,
1... | [{"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"]}, {"mass": null, "name": "Ni", "attached": nu... | [
"K",
"K",
"Ni",
"Au",
"Au",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.18181818181818182,
0.09090909090909091,
0.5454545454545454
] | [
[
0.38812333,
0,
0
],
[
0,
0.38812333,
0
],
[
0,
0,
1.1084433
]
] | -45.566399 | [
0.001,
0.001,
1.686,
0.109,
0.109,
0.097,
0.097,
0.097,
0.097,
0.097,
0.097
] | [
[
0,
0,
-0.00055993
],
[
0,
0,
0.00055993
],
[
0,
0,
0
],
[
0,
0,
-0.00399178
],
[
0,
0,
0.00399178
],
[
-0.00445714,
-0.00257333,
-0.00335344
],
[
0.00445714,
-0.00257333,
-0.00335344
],
[
0,
0.0... | 2.605259 | 6.3347 | pbe | true | 170e08884e883d787b82fddcca25e7ee_166_K2Ni1Au2O6 |
[
"Au",
"K",
"Rb",
"Sn"
] | 5 | A2BCD | AuK2RbSn | K2 Rb1 Sn1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
6.85304412,
0,
0
],
[
0,
6.85304412,
0
],
[
0,
0,
5.23338818
]
] | agm001659363 | [
[
0,
3.42652206,
0
],
[
3.42652206,
0,
0
],
[
0,
0,
2.61669409
],
[
0,
0,
0
],
[
3.42652206,
3.42652206,
2.61669409
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": ... | [
"K",
"K",
"Au",
"Sn",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
1.7570063,
0,
0
],
[
0,
1.7570063,
0
],
[
0,
0,
1.9548118
]
] | -10.676915 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 2.659224 | pbe | true | 639b8e41bf7cf4a48baf660d77571cca_123_K2Rb1Sn1Au1 |
[
"Au",
"K",
"Se",
"Sm"
] | 10 | A2BCD | AuKSe2Sm | K2 Sm2 Au2 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
4.99734926,
0,
0
],
[
0,
7.69316745,
0.51235262
],
[
0,
-1.7905421,
7.92110401
]
] | agm004995257 | [
[
0.6863631329483745,
2.50367715,
6.197004317499999
],
[
4.310986127051625,
3.3989482,
2.2364523125
],
[
2.4611354918552393,
-0.447635525,
1.9802760025
],
[
2.5362137681447607,
-1.342906575,
5.9408280074999995
],
[
0,
0,
0
],
[
0,
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sm", "attached": ... | [
"K",
"K",
"Sm",
"Sm",
"Au",
"Au",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.8365221,
0,
0
],
[
0,
1.4847206,
-0.03814962
],
[
0,
-0.03814976,
1.7896909
]
] | -43.084223 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00373368,
0,
0
],
[
0.00373368,
0,
0
],
[
0.0004439,
0,
0
],
[
-0.0004439,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00180083,
-0.00216831,
-0.00126858
],
[
-0.00180083,
0.00216831,
0.001268... | -0.000036 | 5.615653 | pbe | true | 3f9f01b10193c72c861785f6a2367bae_13_K2Sm2Au2Se4 |
[
"Au",
"Lu",
"Sn",
"Tb"
] | 4 | ABCD | AuLuSnTb | Tb1 Lu1 Sn1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.18138662,
0,
0
],
[
2.59069331,
4.48721244,
0
],
[
2.59069331,
1.49573748,
4.23058446
]
] | agm001335343 | [
[
7.772079929999999,
4.48721244,
3.1729383450000004
],
[
5.18138662,
2.99147496,
2.11529223
],
[
0,
0,
0
],
[
2.59069331,
1.49573748,
1.057646115
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Lu", "attached"... | [
"Au",
"Lu",
"Tb",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.6629062,
0,
0
],
[
0,
2.6629062,
0
],
[
0,
0,
2.6629062
]
] | -19.197764 | [
0.022,
0.117,
0.137,
-0.009
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.387549 | 3.987819 | pbe | true | 9fad7f15c2f71a11386a61dad45621a2_216_Tb1Lu1Sn1Au1 |
[
"Au",
"Mg",
"Tc",
"W"
] | 5 | A2BCD | AuMgTcW2 | Mg1 Tc1 W2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.56502468,
0,
0
],
[
0,
4.41355607,
0
],
[
0,
0,
4.56502468
]
] | agm001511104 | [
[
0,
0,
0
],
[
2.28251234,
2.206778035,
2.28251234
],
[
0,
2.206778035,
0
],
[
0,
0,
2.28251234
],
[
2.28251234,
0,
0
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mg", "attached": ... | [
"Mg",
"Au",
"Tc",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
6.6902037,
0,
0
],
[
0,
2.285659,
0
],
[
0,
0,
6.6902037
]
] | -29.752942 | [
0,
0,
0,
-0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 4.830515 | pbe | true | 8ccfb3e98932506a99c78b825e1e6478_123_Mg1Tc1W2Au1 |
[
"Au",
"Mn",
"Sb",
"Tc"
] | 5 | A2BCD | Au2MnSbTc | Mn1 Tc1 Sb1 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
5.11459483,
0,
0
],
[
0,
4.93840504,
0
],
[
0,
0,
5.11459483
]
] | agm001521586 | [
[
0,
0,
0
],
[
0,
2.46920252,
0
],
[
0,
0,
2.557297415
],
[
2.557297415,
0,
0
],
[
2.557297415,
2.46920252,
2.557297415
]
] | [{"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"]}, {"mass": null, "name": "Tc", "attached"... | [
"Sb",
"Mn",
"Au",
"Au",
"Tc"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.7315335,
0,
0
],
[
0,
1.9689399,
0
],
[
0,
0,
3.7315335
]
] | -23.460575 | [
-0.038,
3.686,
-0.012,
0.009,
3.46
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.660172 | 5.937177 | pbe | true | 54e55323e2d73b259dfab8311d6916a3_123_Mn1Tc1Sb1Au2 |
[
"Au",
"N",
"Pt",
"Ti"
] | 5 | A2BCD | Au2NPtTi | Ti1 Pt1 Au2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.40202411,
0,
0
],
[
0,
4.16185169,
0
],
[
0,
0,
4.40202411
]
] | agm001596715 | [
[
0,
0,
0
],
[
0,
0,
2.201012055
],
[
2.201012055,
0,
0
],
[
0,
2.080925845,
0
],
[
2.201012055,
2.080925845,
2.201012055
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Au", "attached"... | [
"N",
"Au",
"Au",
"Pt",
"Ti"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.00414979,
0,
0
],
[
0,
-0.17358331,
0
],
[
0,
0,
0.00414979
]
] | -25.686299 | [
-0.003,
0.004,
0.004,
-0.008,
0.023
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.023369 | 8.353109 | pbe | true | 09276ffc1259ffdde08f277e162e302d_123_Ti1Pt1Au2N1 |
[
"Au",
"Nd",
"Ni",
"Sn"
] | 10 | A4B3C2D | AuNd2Ni3Sn4 | Nd2 Ni3 Sn4 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.50357956,
0,
0
],
[
0,
4.50357956,
0
],
[
0,
0,
10.41413111
]
] | agm004526112 | [
[
2.25178978,
0,
2.630214093827753
],
[
0,
2.25178978,
7.783917016172246
],
[
0,
0,
5.207065555
],
[
2.25178978,
0,
9.17919324199598
],
[
0,
2.25178978,
1.234937868004019
],
[
2.25178978,
2.25178978,
0
],
[
0,
0,... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ni", "attached"... | [
"Nd",
"Nd",
"Ni",
"Ni",
"Ni",
"Sn",
"Sn",
"Sn",
"Sn",
"Au"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.3,
0.4
] | [
[
-2.612963,
0,
0
],
[
0,
-2.612963,
0
],
[
0,
0,
-2.636737
]
] | -51.565335 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00006573
],
[
0,
0,
0.00006573
],
[
0,
0,
0
],
[
0,
0,
-0.01078524
],
[
0,
0,
0.01078524
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.0058545
],
[
0,
0,
0.0058545
],
... | 0 | 4.776929 | pbe | true | 0b0a1aa0ac316546ae23671b363251a7_115_Nd2Ni3Sn4Au1 |
[
"Au",
"Np",
"O",
"Pa"
] | 18 | A6BCD | AuNpO6Pa | Np2 Pa2 Au2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.93209801,
0,
0
],
[
-2.966049,
5.13734757,
0
],
[
0,
0,
9.54779541
]
] | agm005079728 | [
[
2.9660490363271568,
1.712449172875508,
2.3869488525
],
[
-2.632715692732146e-8,
3.424898397124492,
7.160846557500001
],
[
-2.632715692732146e-8,
3.424898397124492,
2.3869488525
],
[
2.9660490363271568,
1.712449172875508,
7.160846557500001
],
[
0,... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Np", "attached": ... | [
"Np",
"Np",
"Pa",
"Pa",
"Au",
"Au",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
0.83369154,
0,
0
],
[
0,
0.83369154,
0
],
[
0,
0,
1.1104552
]
] | -153.576483 | [
1.24,
1.24,
-0.019,
-0.019,
-0.028,
-0.028,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033,
-0.033
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00048942,
-0.00059984,
0.00043898
],
[
-0.00027476,
0.00072377,
0.00043898
],
[
0.00076419,
0.000... | 1.99995 | 1.135128 | pbe | true | e5bd4e263c562e449713f66983610335_163_Np2Pa2Au2O12 |
[
"Au",
"O",
"P",
"Sr"
] | 12 | A8B2CD | AuO8P2Sr | Sr1 P2 Au1 O8 | 4 | [
1,
1,
1
] | 3 | [
[
4.86811629,
0,
0
],
[
2.43405815,
4.21591238,
0
],
[
2.43405814,
1.40530412,
7.79843881
]
] | agm004878673 | [
[
0,
0,
0
],
[
7.302176844765214,
4.215913766298735,
5.793090234011854
],
[
2.434055735234785,
1.405302733701265,
2.0053485759881466
],
[
4.86811629,
2.81060825,
3.899219405
],
[
7.302176867790144,
4.215913779036124,
7.332094352724867
],
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"P",
"P",
"Au",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.6666666666666666,
0.16666666666666666,
0.08333333333333333
] | [
[
0.3627479,
0,
0
],
[
0,
0.3627479,
0
],
[
0,
0,
1.0991117
]
] | -75.669545 | [
0.002,
0,
0,
0.415,
0.052,
0.052,
0.073,
0.073,
0.073,
0.073,
0.073,
0.073
] | [
[
0,
0,
0
],
[
0,
0,
-0.00276555
],
[
0,
0,
0.00276555
],
[
0,
0,
0
],
[
0,
0,
-0.00122078
],
[
0,
0,
0.00122078
],
[
-0.0051335,
-0.00057925,
-0.00248747
],
[
0.00306839,
0.00415612,
0.002487... | 1.06788 | 4.822057 | pbe | true | c45b71a75ead86085b67cca253ed6a9e_155_Sr1P2Au1O8 |
[
"Au",
"P",
"Se",
"Tb"
] | 8 | A4B2CD | AuPSe2Tb4 | Tb4 P1 Au1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
4.0449192,
-0.00000203,
-0.00000124
],
[
0.0000425,
7.13583973,
-0.18890729
],
[
0.00003808,
2.46762984,
6.74841148
]
] | agm004821949 | [
[
0.0000720766216952,
7.149971871864295,
4.868664261267532
],
[
4.044923658465734,
2.4535026704525698,
1.6908282827555525
],
[
2.0225091061387266,
5.914664078586034,
1.6469906716316705
],
[
2.0224866289464933,
3.688808129625886,
4.9125053410507995
],
[... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Au", "attached"... | [
"Tb",
"Tb",
"Tb",
"Tb",
"P",
"Au",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.25,
0.5
] | [
[
0.96479875,
0.00000463,
0.00000282
],
[
0.00000463,
0.8374658,
0.01431615
],
[
0.00000282,
0.01431693,
0.88200605
]
] | -46.151414 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
1e-8,
0.00226906,
-0.00200563
],
[
-1e-8,
-0.00226906,
0.00200563
],
[
2e-8,
0.00241704,
0.00249788
],
[
-2e-8,
-0.00241704,
-0.00249788
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
... | -0.000008 | 3.858623 | pbe | true | bcdc873fbedfcd9130403a5c364eb230_10_Tb4P1Au1Se2 |
[
"Au",
"Rb",
"Te",
"Th"
] | 16 | A8B4C3D | AuRb4Te8Th3 | Rb4 Th3 Te8 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
9.15971394,
0,
0
],
[
0,
10.04228974,
0.51819126
],
[
-4.57985697,
-4.64370936,
6.57815293
]
] | agm004731016 | [
[
4.57985697,
0,
0
],
[
2.289928485,
-2.32185468,
3.289076465
],
[
0,
0,
0
],
[
-2.289928485,
-2.32185468,
3.289076465
],
[
4.57985697,
5.02114487,
0.25909563
],
[
2.289928485,
2.6992901899999997,
3.548172095
],
[
-2... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Rb",
"Rb",
"Rb",
"Th",
"Th",
"Th",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Au"
] | 2023-11-16 06:57:59 | [
0.0625,
0.25,
0.5,
0.1875
] | [
[
0.5926275,
0,
0
],
[
0,
0.55877537,
-0.00957895
],
[
0,
-0.00957899,
0.56464356
]
] | -70.945396 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00092466,
-0.00268828,
-0.0013587
],
[
0,
-0.00319324,
-0.00239681
],
[
0... | -0.000506 | 6.187418 | pbe | true | 813c8a788d94f8094257f393542bc22a_12_Rb4Th3Te8Au1 |
[
"B",
"Ba",
"I",
"O"
] | 5 | A2BCD | BBaI2O | Ba1 B1 I2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
6.07965511,
0,
0
],
[
0,
6.07965511,
0
],
[
0,
0,
3.47031703
]
] | agm001706135 | [
[
0,
3.039827555,
0
],
[
3.039827555,
0,
0
],
[
0,
0,
0
],
[
3.039827555,
3.039827555,
1.735158515
],
[
0,
0,
1.735158515
]
] | [{"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": "B", "attached": n... | [
"I",
"I",
"B",
"Ba",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.16488042,
0,
0
],
[
0,
0.16488042,
0
],
[
0,
0,
0.02058464
]
] | -18.589408 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.636137 | pbe | true | 12f9492f7f79dff118c89574ca4ad998_123_Ba1B1I2O1 |
[
"B",
"Ba",
"O",
"Sc"
] | 14 | A8B3C2D | B2Ba3O8Sc | Ba3 Sc1 B2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.50257007,
0,
0
],
[
-2.75128503,
4.76536546,
0
],
[
0,
0,
7.25727362
]
] | agm004667823 | [
[
-2.4179517127896708e-8,
3.176910322551218,
5.03727935288816
],
[
2.751285064179517,
1.5884551374487816,
2.21999426711184
],
[
0,
0,
0
],
[
0,
0,
3.62863681
],
[
-2.4179517127896708e-8,
3.176910322551218,
1.8809874942556024
],
[
2.... | [{"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": "B", "attached": n... | [
"Ba",
"Ba",
"Ba",
"Sc",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.21428571428571427,
0.5714285714285714,
0.07142857142857142
] | [
[
0.6320374,
0,
0
],
[
0,
0.6320374,
0
],
[
0,
0,
0.6807365
]
] | -102.974227 | [
-0.002,
-0.002,
-0.005,
-0.009,
-0.009,
-0.009,
0.271,
0.271,
0.063,
0.063,
0.063,
0.063,
0.063,
0.063
] | [
[
0,
0,
0.00149648
],
[
0,
0,
-0.00149648
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00352547
],
[
0,
0,
-0.00352547
],
[
0,
0,
-0.00351622
],
[
0,
0,
0.00351622
],
[
-0.00317874,
0.00... | 1.05421 | 5.587651 | pbe | true | 09a6ca54a1ef6bc69bdb87f60635cd10_164_Ba3Sc1B2O8 |
[
"B",
"Be",
"Co",
"Tb"
] | 20 | A5B2C2D | B2BeCo5Tb2 | Tb4 Be2 Co10 B4 | 4 | [
1,
1,
1
] | 3 | [
[
3.00063432,
0,
0
],
[
0,
8.93760617,
0
],
[
0,
0,
8.93760617
]
] | agm005138400 | [
[
0,
6.057189448472944,
1.588386363472945
],
[
0,
2.8804167215270553,
7.349219806527056
],
[
0,
1.588386363472945,
2.8804167215270553
],
[
0,
7.349219806527056,
6.057189448472944
],
[
0,
0,
0
],
[
0,
4.468803085,
4.468803085... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached"... | [
"Tb",
"Tb",
"Tb",
"Tb",
"Be",
"Be",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.5,
0.2
] | [
[
2.9202025,
0,
0
],
[
0,
2.8706436,
0
],
[
0,
0,
2.8706436
]
] | -128.357464 | [
-0.001,
-0.001,
-0.001,
-0.001,
0,
0,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00035082,
0.00035082
],
[
0,
-0.00035082,
-0.00035082
],
[
0,
0.00035082,
-0.00035082
],
[
0,
-0.00035082,
0.00035082
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00630853,
0.00035119
],
[
0,
-0.006... | 0.02277 | 14.325152 | pbe | true | 95ae42b7c18da396e43e3508d5ec9239_127_Tb4Be2Co10B4 |
[
"B",
"Be",
"I",
"Zr"
] | 5 | A2BCD | B2BeIZr | Zr1 Be1 B2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
4.39819796,
0,
0
],
[
0,
5.47421273,
0
],
[
0,
0,
4.39819796
]
] | agm001451051 | [
[
0,
0,
0
],
[
2.19909898,
2.737106365,
2.19909898
],
[
0,
0,
2.19909898
],
[
2.19909898,
0,
0
],
[
0,
2.737106365,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Be", "attached": ... | [
"I",
"Be",
"B",
"B",
"Zr"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
2.3666656,
0,
0
],
[
0,
-7.5986357,
0
],
[
0,
0,
2.3666656
]
] | -15.359918 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 3.547087 | pbe | true | 82f0aea7ea1bb23b4b9d95d3c55f089f_123_Zr1Be1B2I1 |
[
"B",
"Br",
"Na",
"Se"
] | 5 | A2BCD | B2BrNaSe | Na1 B2 Se1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
5.12986911,
0,
0
],
[
0,
4.91190779,
0
],
[
0,
0,
5.12986911
]
] | agm001467001 | [
[
0,
0,
0
],
[
0,
0,
2.564934555
],
[
2.564934555,
0,
0
],
[
0,
2.455953895,
0
],
[
2.564934555,
2.455953895,
2.564934555
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
"B",
"B",
"Se",
"Br"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.65640944,
0,
0
],
[
0,
1.4530271,
0
],
[
0,
0,
0.65640944
]
] | -9.898413 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000031 | 2.46196 | pbe | true | 1a9fa7b626741561ce11f3d0bcab4edb_123_Na1B2Se1Br1 |
[
"B",
"Ca",
"Na",
"O"
] | 12 | A6B3C2D | B2CaNa3O6 | Na3 Ca1 B2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.38901153,
0,
0
],
[
-2.69450577,
4.66702089,
0
],
[
0,
0,
6.35995723
]
] | agm004663896 | [
[
-3.027839101125139e-8,
3.1113472755567364,
4.981891300939018
],
[
2.6945057902783915,
1.5556736144432637,
1.3780659290609827
],
[
0,
0,
0
],
[
0,
0,
3.179978615
],
[
2.6945057902783915,
1.5556736144432637,
4.722131122597121
],
[
-... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Na",
"Na",
"Na",
"Ca",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.08333333333333333,
0.25,
0.5
] | [
[
0.68857276,
0,
0
],
[
0,
0.68857276,
0
],
[
0,
0,
1.0696735
]
] | -75.341865 | [
-0.003,
-0.003,
-0.001,
-0.005,
-0.011,
-0.011,
0.147,
0.147,
0.147,
0.147,
0.147,
0.147
] | [
[
0,
0,
-0.00350372
],
[
0,
0,
0.00350372
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00333813
],
[
0,
0,
-0.00333813
],
[
-0.00345503,
-0.00199476,
0.00276406
],
[
0,
0.00398952,
0.00276406
],
... | 1.016641 | 4.463543 | pbe | true | f0ec9c3917e985abc9841ea2e7e1b8a1_164_Na3Ca1B2O6 |
[
"B",
"Ca",
"Cu",
"Pt"
] | 5 | A2BCD | BCaCuPt2 | Ca1 Cu1 B1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
4.29534266,
0,
0
],
[
0,
4.29534266,
0
],
[
0,
0,
4.22966882
]
] | agm001633283 | [
[
2.14767133,
2.14767133,
2.11483441
],
[
0,
0,
0
],
[
0,
0,
2.11483441
],
[
0,
2.14767133,
0
],
[
2.14767133,
0,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached":... | [
"Ca",
"B",
"Cu",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-2.9994295,
0,
0
],
[
0,
-2.9994295,
0
],
[
0,
0,
-2.5138738
]
] | -27.192002 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000007 | 3.551831 | pbe | true | f462ab70165c34c9aba45aa1c2e07291_123_Ca1Cu1B1Pt2 |
[
"B",
"Ca",
"Na",
"Sr"
] | 5 | A2BCD | BCa2NaSr | Na1 Sr1 Ca2 B1 | 4 | [
1,
1,
1
] | 3 | [
[
5.87974459,
0,
0
],
[
0,
6.24441667,
0
],
[
0,
0,
5.87974459
]
] | agm001439627 | [
[
0,
3.122208335,
0
],
[
0,
0,
2.939872295
],
[
2.939872295,
0,
0
],
[
2.939872295,
3.122208335,
2.939872295
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached":... | [
"Sr",
"Ca",
"Ca",
"B",
"Na"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-0.4631232,
0,
0
],
[
0,
0.43411133,
0
],
[
0,
0,
-0.4631232
]
] | -6.85192 | [
0.013,
0.009,
0.002,
0.217,
-0.006
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.776664 | 5.778813 | pbe | true | de085e71783452f35d3366c418dc48e6_123_Na1Sr1Ca2B1 |
[
"B",
"Cd",
"Zn",
"Zr"
] | 5 | A2BCD | BCdZn2Zr | Zr1 Zn2 Cd1 B1 | 4 | [
1,
1,
1
] | 3 | [
[
4.84904228,
0,
0
],
[
0,
4.17684511,
0
],
[
0,
0,
4.84904228
]
] | agm001437921 | [
[
0,
0,
2.42452114
],
[
2.42452114,
0,
0
],
[
0,
2.088422555,
0
],
[
2.42452114,
2.088422555,
2.42452114
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "B", "attached":... | [
"Zn",
"Zn",
"B",
"Zr",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
5.6748643,
0,
0
],
[
0,
2.7181106,
0
],
[
0,
0,
5.6748643
]
] | -13.334936 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.325778 | pbe | true | 1cdc9bdc3addeac8b3438ec5161563ad_123_Zr1Zn2Cd1B1 |
[
"B",
"Co",
"Fe",
"Tb"
] | 5 | A2BCD | B2CoFeTb | Tb1 Fe1 Co1 B2 | 4 | [
1,
1,
1
] | 3 | [
[
3.61988789,
0,
0
],
[
0,
3.61988789,
0
],
[
-1.80994395,
-1.80994394,
4.65337341
]
] | agm005021088 | [
[
0,
0,
0
],
[
-2.4999999848063226e-9,
1.8099439474999999,
2.326686705
],
[
1.8099439425,
2.500000095828625e-9,
2.326686705
],
[
1.8099439433819138,
1.8099439466180869,
1.505912138835993
],
[
-3.3819133905328863e-9,
3.381913718547281e-9,
3.... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Co", "attached"... | [
"Tb",
"Fe",
"Co",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.8280766,
0,
0
],
[
0,
3.8280766,
0
],
[
0,
0,
3.5318158
]
] | -36.101493 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00139726
],
[
0,
0,
-0.00139726
]
] | 0.000019 | 1.818599 | pbe | true | a290954b2041f6f777c3b15d66fcb882_119_Tb1Fe1Co1B2 |
[
"B",
"Cl",
"P",
"Tl"
] | 5 | A2BCD | BCl2PTl | Tl1 B1 P1 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
5.43600458,
0,
0
],
[
0,
5.43600458,
0
],
[
0,
0,
5.28105504
]
] | agm001687137 | [
[
0,
0,
2.64052752
],
[
0,
0,
0
],
[
2.71800229,
2.71800229,
2.64052752
],
[
0,
2.71800229,
0
],
[
2.71800229,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cl", "attached": ... | [
"P",
"Tl",
"B",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.30602473,
0,
0
],
[
0,
0.30602473,
0
],
[
0,
0,
0.1702167
]
] | -12.230064 | [
0.632,
-0.003,
-0.092,
0.045,
0.045
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.374091 | 3.154255 | pbe | true | b3e7a9b9ab7e922ddb1fe4066b7c9844_123_Tl1B1P1Cl2 |
[
"B",
"Co",
"In",
"Ti"
] | 5 | A2BCD | BCoInTi2 | Ti2 In1 Co1 B1 | 4 | [
1,
1,
1
] | 3 | [
[
4.25020462,
0,
0
],
[
0,
4.34317093,
0
],
[
0,
0,
4.25020462
]
] | agm001548275 | [
[
0,
0,
0
],
[
0,
0,
2.12510231
],
[
2.12510231,
0,
0
],
[
2.12510231,
2.171585465,
2.12510231
],
[
0,
2.171585465,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"Ti",
"Ti",
"Co",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.7683084,
0,
0
],
[
0,
3.0628042,
0
],
[
0,
0,
0.7683084
]
] | -31.196245 | [
0.03,
-0.094,
-0.076,
1.494,
-0.009
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.29246 | 4.953583 | pbe | true | 384c89dbb63f6648c34a3cfc2e7bf305_123_Ti2In1Co1B1 |
[
"B",
"Co",
"N",
"U"
] | 8 | ABCD | BCoNU | U2 Co2 B2 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.50249457,
0,
0
],
[
0,
3.50249457,
0
],
[
0,
0,
7.29511007
]
] | agm002200525 | [
[
2.6268709275,
0.8756236425,
3.647555035
],
[
0.8756236425,
2.6268709275,
3.647555035
],
[
2.6268709275,
2.6268709275,
2.5249813088953785
],
[
0.8756236425,
0.8756236425,
4.770128761104621
],
[
2.6268709275,
2.6268709275,
5.970939405812661... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "B", "attached": n... | [
"Co",
"Co",
"B",
"B",
"U",
"U",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.89506936,
0,
0
],
[
0,
0.89506936,
0
],
[
0,
0,
3.5289817
]
] | -73.911712 | [
-0.079,
-0.079,
-0.005,
-0.005,
0.81,
0.81,
-0.033,
-0.033
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.03143015
],
[
0,
0,
-0.03143015
],
[
0,
0,
-0.0411062
],
[
0,
0,
0.0411062
],
[
0,
0,
0.03454482
],
[
0,
0,
-0.03454482
]
] | 1.498206 | 5.886422 | pbe | true | d348f1a96008ee114aeeaddaf2be5f9e_129_U2Co2B2N2 |
[
"B",
"Co",
"Sc",
"Sr"
] | 5 | A2BCD | BCo2ScSr | Sr1 Sc1 Co2 B1 | 4 | [
1,
1,
1
] | 3 | [
[
4.60845922,
0,
0
],
[
0,
4.7348898,
0
],
[
0,
0,
4.60845922
]
] | agm001440023 | [
[
0,
0,
0
],
[
2.30422961,
2.3674449,
2.30422961
],
[
0,
2.3674449,
0
],
[
0,
0,
2.30422961
],
[
2.30422961,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sc", "attached": ... | [
"Sc",
"Sr",
"B",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
3.5646152,
0,
0
],
[
0,
0.8649173,
0
],
[
0,
0,
3.5646152
]
] | -23.858234 | [
-0.174,
-0.027,
-0.056,
0.996,
0.869
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.443876 | 6.29177 | pbe | true | cb95cbaf43e120659a1ba0cda512b33c_123_Sr1Sc1Co2B1 |
[
"B",
"Cr",
"I",
"Sb"
] | 5 | A2BCD | BCrISb2 | Cr1 B1 Sb2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
4.85556555,
0,
0
],
[
0,
4.85556555,
0
],
[
0,
0,
4.99896607
]
] | agm001779098 | [
[
0,
0,
2.499483035
],
[
0,
2.427782775,
0
],
[
2.427782775,
0,
0
],
[
0,
0,
0
],
[
2.427782775,
2.427782775,
2.499483035
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sb", "attached": ... | [
"I",
"Sb",
"Sb",
"B",
"Cr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.8652831,
0,
0
],
[
0,
1.8652831,
0
],
[
0,
0,
1.8705909
]
] | -20.871961 | [
-0.038,
-0.127,
-0.127,
-0.007,
3.957
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.926331 | 3.96179 | pbe | true | 0f3651e3bc1c06be535bd78b8e723e39_123_Cr1B1Sb2I1 |
[
"B",
"Cr",
"I",
"Sb"
] | 5 | A2BCD | BCrI2Sb | Cr1 B1 Sb1 I2 | 4 | [
1,
1,
1
] | 3 | [
[
4.94559128,
0,
0
],
[
0,
4.94559128,
0
],
[
0,
0,
4.94180977
]
] | agm001710041 | [
[
0,
2.47279564,
0
],
[
2.47279564,
0,
0
],
[
0,
0,
2.470904885
],
[
0,
0,
0
],
[
2.47279564,
2.47279564,
2.470904885
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sb", "attached": ... | [
"I",
"I",
"Sb",
"B",
"Cr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.8390151,
0,
0
],
[
0,
1.8390151,
0
],
[
0,
0,
1.9011692
]
] | -16.015586 | [
0.027,
0.027,
0.11,
0.018,
-0.714
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.453947 | 7.199101 | pbe | true | cae6d105ac0499a6dc2cbadd59c26561_123_Cr1B1Sb1I2 |
[
"B",
"Cr",
"Na",
"Sc"
] | 5 | A2BCD | BCrNaSc2 | Na1 Sc2 Cr1 B1 | 4 | [
1,
1,
1
] | 3 | [
[
4.76050179,
0,
0
],
[
0,
5.01758935,
0
],
[
0,
0,
4.76050179
]
] | agm001445184 | [
[
0,
0,
2.380250895
],
[
2.380250895,
0,
0
],
[
0,
0,
0
],
[
2.380250895,
2.508794675,
2.380250895
],
[
0,
2.508794675,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Na", "attached": ... | [
"Sc",
"Sc",
"Cr",
"B",
"Na"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
3.9646215,
0,
0
],
[
0,
3.6884985,
0
],
[
0,
0,
3.9646215
]
] | -22.792318 | [
-0.174,
0.01,
2.053,
-0.062,
0.03
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.86133 | 4.718423 | pbe | true | 739406fa11a256f7de056f9b2a325409_123_Na1Sc2Cr1B1 |
[
"B",
"Cu",
"O",
"S"
] | 8 | ABCD | BCuOS | Cu2 B2 S2 O2 | 4 | [
1,
1,
1
] | 3 | [
[
3.28696106,
0,
0
],
[
0,
3.28696106,
0
],
[
0,
0,
8.7267458
]
] | agm004486421 | [
[
0,
1.64348053,
5.9740203752041
],
[
1.64348053,
0,
2.7527254247958997
],
[
0,
1.64348053,
0.49107746111220196
],
[
1.64348053,
0,
8.235668338887798
],
[
0,
0,
0
],
[
1.64348053,
1.64348053,
0
],
[
0,
0,
4.3... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cu", "attached": nu... | [
"S",
"S",
"B",
"B",
"O",
"O",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
19.818115,
0,
0
],
[
0,
19.818115,
0
],
[
0,
0,
22.701479
]
] | -38.792151 | [
-0.057,
-0.057,
0.311,
0.311,
0.021,
0.021,
-0.051,
-0.051
] | [
[
0,
0,
-0.04679514
],
[
0,
0,
0.04679514
],
[
0,
0,
0.02769883
],
[
0,
0,
-0.02769883
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.919006 | 2.995738 | pbe | true | 3086590cdb693acce97b3e83a0229c30_129_Cu2B2S2O2 |
[
"B",
"Cu",
"Ru",
"Ta"
] | 20 | A5B2C2D | B2CuRu5Ta2 | Ta4 Cu2 B4 Ru10 | 4 | [
1,
1,
1
] | 3 | [
[
3.02060134,
0,
0
],
[
0,
9.23992045,
0
],
[
0,
0,
9.23992045
]
] | agm005134021 | [
[
0,
6.256432649184619,
1.6364724241846185
],
[
0,
2.9834878008153813,
7.60344802581538
],
[
0,
1.6364724241846185,
2.9834878008153813
],
[
0,
7.60344802581538,
6.256432649184619
],
[
0,
0,
0
],
[
0,
4.619960225,
4.619960225... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Ta",
"Ta",
"Ta",
"Ta",
"Cu",
"Cu",
"B",
"B",
"B",
"B",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.5,
0.2
] | [
[
-1.0039066,
0,
0
],
[
0,
-1.1601055,
0
],
[
0,
0,
-1.1601055
]
] | -182.454854 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00239635,
-0.00239635
],
[
0,
0.00239635,
0.00239635
],
[
0,
-0.00239635,
0.00239635
],
[
0,
0.00239635,
-0.00239635
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00092417,
0.00092417
],
[
0,
-0.000... | -0.000052 | 13.367491 | pbe | true | a720d2e6d77db7ce1488e15e779b4c77_127_Ta4Cu2B4Ru10 |
[
"B",
"F",
"H",
"Sb"
] | 9 | A6BCD | BFH6Sb | B1 Sb1 H6 F1 | 4 | [
1,
1,
1
] | 3 | [
[
6.36335427,
1.53473928,
-0.29377392
],
[
4.30787741,
4.22101208,
-0.07194466
],
[
-0.28023577,
0.20711184,
5.5584755
]
] | agm005096839 | [
[
3.071152561560118,
2.0750135164282524,
3.45130285637851
],
[
5.7842720332570625,
3.042528554594661,
5.13001976846849
],
[
2.8523559772127727,
1.335577936702744,
2.3305941595292285
],
[
3.513385090123579,
1.0091730629357407,
2.7346376942132413
],
[
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached": n... | [
"B",
"Sb",
"H",
"H",
"H",
"H",
"H",
"H",
"F"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
2.4177217,
4.2119055,
-1.918073
],
[
4.2119055,
3.3747795,
0.5818039
],
[
-1.9180732,
0.58180404,
5.2784967
]
] | -34.857898 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00871626,
-0.00244642,
-0.00891076
],
[
0.00129766,
-0.0027514,
-0.0032388
],
[
0.00346255,
-0.00074722,
0.00355685
],
[
-0.0027891,
0.00224786,
0.00241636
],
[
0.00068605,
-0.00566436,
-0.00159661
],
[
0.00611591,
0.000552... | 0 | 1.418127 | pbe | true | 873b5718ac50a0e1ab37e39ce24ff65b_1_B1Sb1H6F1 |
[
"B",
"F",
"Os",
"P"
] | 5 | A2BCD | B2FOsP | B2 P1 Os1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
4.00775008,
0,
0
],
[
0,
4.00775008,
0
],
[
0,
0,
3.38602404
]
] | agm001425903 | [
[
0,
0,
0
],
[
0,
2.00387504,
0
],
[
2.00387504,
0,
0
],
[
2.00387504,
2.00387504,
1.69301202
],
[
0,
0,
1.69301202
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "B", "attached": n... | [
"P",
"B",
"B",
"Os",
"F"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.4251728,
0,
0
],
[
0,
1.4251728,
0
],
[
0,
0,
0.1906063
]
] | -26.173852 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000253 | 3.53181 | pbe | true | fcbdefbd09a7ede1a8e89e95bfd9a189_123_B2P1Os1F1 |
[
"B",
"Fe",
"Ni",
"Sc"
] | 5 | A2BCD | BFe2NiSc | Sc1 Fe2 Ni1 B1 | 4 | [
1,
1,
1
] | 3 | [
[
3.89955294,
0,
0
],
[
0,
3.89955294,
0
],
[
0,
0,
3.89057258
]
] | agm001666648 | [
[
1.94977647,
1.94977647,
1.94528629
],
[
0,
0,
1.94528629
],
[
0,
0,
0
],
[
0,
1.94977647,
0
],
[
1.94977647,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": ... | [
"Sc",
"Ni",
"B",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.71972644,
0,
0
],
[
0,
0.71972644,
0
],
[
0,
0,
0.7735012
]
] | -37.147271 | [
-0.241,
0.025,
-0.086,
1.221,
1.221
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.948887 | 2.678634 | pbe | true | 74a9afec1735b11d9e25b8a6594091cc_123_Sc1Fe2Ni1B1 |
[
"B",
"Ga",
"O",
"Pb"
] | 11 | A6B2C2D | B2GaO6Pb2 | Ga1 B2 Pb2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.21069117,
0,
0
],
[
-2.60534558,
5.3213972,
0.03772464
],
[
0,
-2.98850876,
5.45028318
]
] | agm004576821 | [
[
2.605345585,
-1.49425438,
2.72514159
],
[
-0.00000260529915030338,
-2.1575054341521724,
4.025222546984923
],
[
2.60534819529915,
4.490393874152173,
1.4627852730150763
],
[
2.605343007738471,
1.5156817592949932,
1.1924485341515885
],
[
0.000002582... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "B", "attached": n... | [
"Ga",
"B",
"B",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.5454545454545454,
0.18181818181818182
] | [
[
0.33440828,
0,
0
],
[
0,
0.6046246,
-0.12166607
],
[
0,
-0.12166548,
0.59661293
]
] | -72.002974 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
-0.0024604,
0.0038778
],
[
0,
0.0024604,
-0.0038778
],
[
0,
-0.00167425,
0.00056362
],
[
0,
0.00167425,
-0.00056362
],
[
0,
-0.00165836,
0.00022329
],
[
-0.00140869,
-0.002815,
0.00123471
... | 0 | 0.890034 | pbe | true | 11100ce1acf98ad1bcdceb43371bb468_12_Ga1B2Pb2O6 |
[
"B",
"H",
"Hf",
"Zn"
] | 5 | A2BCD | BHHfZn2 | Hf1 Zn2 B1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
5.57261707,
0,
0
],
[
0,
4.3154627,
0
],
[
0,
0,
5.57261707
]
] | agm001530127 | [
[
2.786308535,
2.15773135,
2.786308535
],
[
0,
0,
2.786308535
],
[
2.786308535,
0,
0
],
[
0,
2.15773135,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "B", "attached": n... | [
"H",
"Zn",
"Zn",
"B",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.3199337,
0,
0
],
[
0,
-2.3037608,
0
],
[
0,
0,
2.3199337
]
] | -14.592099 | [
0.324,
-0.001,
0.007,
0.057,
0.024
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.862356 | 4.043306 | pbe | true | 865394df9297140d6299c7520f138147_123_Hf1Zn2B1H1 |
[
"B",
"In",
"Nb",
"Sr"
] | 5 | A2BCD | BInNb2Sr | Sr1 Nb2 In1 B1 | 4 | [
1,
1,
1
] | 3 | [
[
5.01102729,
0,
0
],
[
0,
5.74333953,
0
],
[
0,
0,
5.01102729
]
] | agm001591988 | [
[
0,
0,
0
],
[
0,
0,
2.505513645
],
[
2.505513645,
0,
0
],
[
2.505513645,
2.871669765,
2.505513645
],
[
0,
2.871669765,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"Nb",
"Nb",
"B",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.7304735,
0,
0
],
[
0,
-0.44967398,
0
],
[
0,
0,
0.7304735
]
] | -15.841686 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 5.437272 | pbe | true | 53695e0d03c878b0d61834e8c190fd9b_123_Sr1Nb2In1B1 |
[
"B",
"La",
"Pb",
"Zn"
] | 5 | A2BCD | BLaPb2Zn | La1 Zn1 B1 Pb2 | 4 | [
1,
1,
1
] | 3 | [
[
5.14538998,
0,
0
],
[
0,
5.72786475,
0
],
[
0,
0,
5.14538998
]
] | agm001434688 | [
[
0,
0,
2.57269499
],
[
2.57269499,
0,
0
],
[
0,
0,
0
],
[
2.57269499,
2.863932375,
2.57269499
],
[
0,
2.863932375,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "B", "attached":... | [
"Pb",
"Pb",
"Zn",
"B",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.8052615,
0,
0
],
[
0,
-0.80638355,
0
],
[
0,
0,
1.8052615
]
] | -15.475964 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 4.226211 | pbe | true | 4ae8f07484154ed7b6ceef8f2665d373_123_La1Zn1B1Pb2 |
[
"B",
"Li",
"Pt",
"Zr"
] | 4 | ABCD | BLiPtZr | B1 Li1 Pt1 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.953067,
2.953067
],
[
2.953067,
0,
2.953067
],
[
2.953067,
2.953067,
0
]
] | oqmd-2868133 | [
[
1.4765300000000028,
1.4765300000000028,
1.4765300000000028
],
[
4.4296000000000015,
4.4296000000000015,
4.4296000000000015
],
[
2.953069999999999,
2.953069999999999,
2.953069999999999
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pt", "attached": ... | [
"B",
"Li",
"Pt",
"Zr"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.937,
0,
0
],
[
0,
6.937,
0
],
[
0,
0,
6.937
]
] | -24.4813 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000317 | null | pbe | true | 2f3025ea99f1ff045dc1096d4bf1a68c_216_Li1Zr1B1Pt1 |
[
"B",
"Li",
"Pt",
"Tb"
] | 18 | A12B3C2D | B3LiPt12Tb2 | Li1 Tb2 B3 Pt12 | 4 | [
1,
1,
1
] | 3 | [
[
7.17734374,
-0.4368268,
-0.30983704
],
[
3.16470744,
6.45675674,
-0.30983704
],
[
3.16470744,
1.84212172,
6.19615156
]
] | agm004495155 | [
[
0,
0,
0
],
[
8.206174506289956,
4.7766729024011125,
3.388048059400062
],
[
5.300584113710041,
3.0853787575988876,
2.1884294205999373
],
[
3.58867187,
-0.2184134,
-0.15491852
],
[
1.58235372,
3.22837837,
-0.15491852
],
[
1.58235372... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached":... | [
"Li",
"Tb",
"Tb",
"B",
"B",
"B",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.05555555555555555,
0.6666666666666666,
0.1111111111111111
] | [
[
0.03014309,
-0.04416936,
-0.0313289
],
[
-0.04416936,
0.08031445,
-0.01823602
],
[
-0.0313289,
-0.01823602,
0.09309004
]
] | -112.037492 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00119351,
0.00069472,
0.00049276
],
[
-0.00119351,
-0.00069472,
-0.00049276
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00296721,
0.00172716,
0.00043373
],
[
0.00139428,
0.00081... | -0.000002 | 5.261845 | pbe | true | 8033786ae22cd69b6d01da41a55313ad_166_Li1Tb2B3Pt12 |
[
"B",
"N",
"Pr",
"Ta"
] | 11 | A6B2C2D | B2N6Pr2Ta | Pr2 Ta1 B2 N6 | 4 | [
1,
1,
1
] | 3 | [
[
5.32911674,
0,
0
],
[
2.66455837,
4.61515048,
0
],
[
2.66455837,
1.53838349,
5.27363793
]
] | agm004573095 | [
[
7.993675109999999,
4.615150477798193,
3.483459240085301
],
[
2.66455837,
1.5383834922018065,
1.7901786899146985
],
[
0,
0,
0
],
[
5.329114102087214,
3.0767654611707904,
3.949244766959105
],
[
5.329119377912786,
3.0767685088292094,
1.32439... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "B", "attached":... | [
"Pr",
"Pr",
"Ta",
"B",
"B",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
0.09090909090909091
] | [
[
0.33385515,
0,
0
],
[
0,
0.33385515,
0
],
[
0,
0,
1.0084295
]
] | -96.553426 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00293042
],
[
0,
0,
0.00293042
],
[
0,
0,
0
],
[
0,
0,
-0.00096967
],
[
0,
0,
0.00096967
],
[
-0.00079157,
-0.00045701,
0.00007969
],
[
0.00079157,
-0.00045701,
0.00007969
],
[
0,
0.000... | 0.000001 | 4.789964 | pbe | true | 399be43b454ee72f125e409df192e528_166_Pr2Ta1B2N6 |
[
"B",
"N",
"Os",
"Y"
] | 5 | A2BCD | BN2OsY | Y1 B1 Os1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.91077246,
0,
0
],
[
0,
4.14699792,
0
],
[
0,
0,
3.91077246
]
] | agm001573223 | [
[
1.95538623,
2.07349896,
1.95538623
],
[
0,
2.07349896,
0
],
[
0,
0,
0
],
[
0,
0,
1.95538623
],
[
1.95538623,
0,
0
]
] | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "B", "attached": n... | [
"Y",
"B",
"Os",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-4.942171,
0,
0
],
[
0,
7.838953,
0
],
[
0,
0,
-4.942171
]
] | -39.938373 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.054976 | pbe | true | e97333b76501dd9efb101dde7f06f3ed_123_Y1B1Os1N2 |
[
"B",
"Ni",
"P",
"Re"
] | 8 | ABCD | BNiPRe | Re2 Ni2 B2 P2 | 4 | [
1,
1,
1
] | 3 | [
[
3.08987383,
0,
0
],
[
0,
2.99797892,
0
],
[
0,
0,
9.8433607
]
] | agm002126774 | [
[
0,
0,
8.962368695918801
],
[
1.544936915,
1.49898946,
4.040688345918802
],
[
0,
0,
3.3246582708006938
],
[
1.544936915,
1.49898946,
8.246338620800694
],
[
0,
1.49898946,
0.9721815866412471
],
[
1.544936915,
0,
5.8938619366... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached":... | [
"Re",
"Re",
"B",
"B",
"P",
"P",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-4.447446,
0,
0
],
[
0,
-4.312999,
0
],
[
0,
0,
-4.3683915
]
] | -61.237993 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00339097
],
[
0,
0,
-0.00339097
],
[
0,
0,
0.00227486
],
[
0,
0,
0.00227486
],
[
0,
0,
0.00396456
],
[
0,
0,
0.00396456
],
[
0,
0,
-0.00284845
],
[
0,
0,
-0.00284845
]
] | -0.000001 | 4.888157 | pbe | true | 5885b8bf02b7beba78097b9b45f6af06_44_Re2Ni2B2P2 |
[
"B",
"O",
"P",
"Pb"
] | 5 | A2BCD | BOP2Pb | B1 P2 Pb1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.27776216,
0,
0
],
[
0,
5.27776216,
0
],
[
0,
0,
4.14318441
]
] | agm001759882 | [
[
0,
0,
0
],
[
0,
2.63888108,
0
],
[
2.63888108,
0,
0
],
[
2.63888108,
2.63888108,
2.071592205
],
[
0,
0,
2.071592205
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "B", "attached": n... | [
"Pb",
"P",
"P",
"B",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.2304299,
0,
0
],
[
0,
0.2304299,
0
],
[
0,
0,
0.33513212
]
] | -17.379027 | [
0,
-0.001,
-0.001,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.004757 | 5.239173 | pbe | true | 7f4a63a84551c9b0d57539fdd6fd8cbd_123_B1P2Pb1O1 |
[
"B",
"O",
"P",
"Sr"
] | 5 | A2BCD | BOP2Sr | Sr1 B1 P2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.93429252,
0,
0
],
[
0,
5.93429252,
0
],
[
0,
0,
4.43523212
]
] | agm001759908 | [
[
0,
0,
0
],
[
2.96714626,
2.96714626,
2.21761606
],
[
0,
0,
2.21761606
],
[
0,
2.96714626,
0
],
[
2.96714626,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": nu... | [
"Sr",
"B",
"O",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.24155931,
0,
0
],
[
0,
0.24155931,
0
],
[
0,
0,
0.21448344
]
] | -15.908197 | [
0.094,
-0.013,
0.683,
0.834,
0.834
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.773823 | 4.252591 | pbe | true | 744809b1b95a1ec0b7b45357d2a199ed_123_Sr1B1P2O1 |
[
"Ba",
"Be",
"Ca",
"N"
] | 5 | A2BCD | BaBe2CaN | Ba1 Ca1 Be2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.87251331,
0,
0
],
[
0,
7.54732046,
0
],
[
0,
0,
4.87251331
]
] | agm001512425 | [
[
0,
0,
2.436256655
],
[
2.436256655,
0,
0
],
[
0,
0,
0
],
[
0,
3.77366023,
0
],
[
2.436256655,
3.77366023,
2.436256655
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached"... | [
"Be",
"Be",
"Ca",
"Ba",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.4173446,
0,
0
],
[
0,
0.21996154,
0
],
[
0,
0,
0.4173446
]
] | -8.988107 | [
0.017,
0.062,
0.079,
0,
0.327
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.783822 | 7.27861 | pbe | true | dc6c75db288906b04718bd8c6d4a4bf9_123_Ba1Ca1Be2N1 |
[
"Ba",
"Bi",
"Cu",
"Pd"
] | 4 | ABCD | BaBiCuPd | Ba1 Bi1 Cu1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.67059,
3.67059
],
[
3.67059,
0,
3.67059
],
[
3.67059,
3.67059,
0
]
] | oqmd-2885328 | [
[
3.67059,
3.67059,
3.67059
],
[
0,
0,
0
],
[
5.505889999999998,
5.505889999999998,
5.505889999999998
],
[
1.8352999999999984,
1.8352999999999984,
1.8352999999999984
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached"... | [
"Ba",
"Bi",
"Cu",
"Pd"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
9.66612,
0,
0
],
[
0,
9.66612,
0
],
[
0,
0,
9.66612
]
] | -15.6907 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | true | ab52f6859887ef7f6d2b942620e94359_216_Ba1Cu1Bi1Pd1 |
[
"Ba",
"Be",
"Sc",
"Zn"
] | 5 | A2BCD | Ba2BeScZn | Ba2 Sc1 Be1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
6.23708788,
0,
0
],
[
0,
4.37202987,
0
],
[
0,
0,
6.23708788
]
] | agm001457227 | [
[
3.11854394,
2.186014935,
3.11854394
],
[
0,
0,
0
],
[
0,
2.186014935,
0
],
[
0,
0,
3.11854394
],
[
3.11854394,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Be",
"Zn",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.838832,
0,
0
],
[
0,
0.96640486,
0
],
[
0,
0,
0.838832
]
] | -12.867048 | [
0.506,
0.003,
-0.007,
0.045,
0.037
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.994803 | 7.420028 | pbe | true | 7adaa8a3edb066f314053232f6392fdc_123_Ba2Sc1Be1Zn1 |
[
"Ba",
"Br",
"Hf",
"Rh"
] | 5 | A2BCD | BaBrHf2Rh | Ba1 Hf2 Rh1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.85936405,
0,
0
],
[
0,
7.76018361,
0
],
[
0,
0,
4.85936405
]
] | agm001533460 | [
[
0,
0,
0
],
[
0,
0,
2.429682025
],
[
2.429682025,
0,
0
],
[
2.429682025,
3.880091805,
2.429682025
],
[
0,
3.880091805,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Br", "attached"... | [
"Rh",
"Hf",
"Hf",
"Ba",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.7154166,
0,
0
],
[
0,
1.9650129,
0
],
[
0,
0,
1.7154166
]
] | -30.332201 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.201183 | pbe | true | 8937d4867bb10ea9c3b8006357c43657_123_Ba1Hf2Rh1Br1 |
[
"Ba",
"C",
"Pd",
"W"
] | 5 | A2BCD | BaCPd2W | Ba1 Pd2 W1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.76525029,
0,
0
],
[
0,
6.46702621,
0
],
[
0,
0,
4.76525029
]
] | agm001592813 | [
[
2.382625145,
3.233513105,
2.382625145
],
[
0,
0,
2.382625145
],
[
2.382625145,
0,
0
],
[
0,
3.233513105,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "W", "attached":... | [
"C",
"Pd",
"Pd",
"Ba",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.2930989,
0,
0
],
[
0,
-0.5340461,
0
],
[
0,
0,
0.2930989
]
] | -24.403282 | [
0.989,
-0.046,
-0.027,
0.029,
-0.24
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.757982 | 5.690788 | pbe | true | 1570832acec99a4255c3f1cc06bf1fc2_123_Ba1Pd2W1C1 |
[
"Ba",
"Cd",
"V",
"W"
] | 5 | A2BCD | BaCd2VW | Ba1 V1 Cd2 W1 | 4 | [
1,
1,
1
] | 3 | [
[
5.55387535,
0,
0
],
[
0,
4.83972999,
0
],
[
0,
0,
5.55387535
]
] | agm001560252 | [
[
0,
2.419864995,
0
],
[
0,
0,
0
],
[
2.776937675,
2.419864995,
2.776937675
],
[
0,
0,
2.776937675
],
[
2.776937675,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cd", "attached": ... | [
"V",
"Ba",
"W",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
3.1653087,
0,
0
],
[
0,
2.8673637,
0
],
[
0,
0,
3.1653087
]
] | -11.511 | [
0,
0,
-0.001,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000451 | 12.027627 | pbe | true | 2258d052a138e946214190c13c89bab0_123_Ba1V1Cd2W1 |
[
"Ba",
"Cl",
"Cu",
"O"
] | 11 | A4B3C2D2 | Ba3Cl2Cu2O4 | Ba3 Cu2 Cl2 O4 | 4 | [
1,
1,
1
] | 3 | [
[
4.0901989,
0.0001033,
0.00036976
],
[
0.0001033,
4.0901989,
0.00036976
],
[
-2.04402594,
-2.04402594,
12.3987258
]
] | agm002173052 | [
[
2.0498279056842326,
0.003835988916884985,
10.471089007855221
],
[
0.003835988916884985,
2.0498279056842326,
10.471089007855221
],
[
2.042440271083115,
-0.0035516456842330114,
1.9283763121447783
],
[
-0.0035516456842330114,
2.042440271083115,
1.9283763121... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ba", "attached": ... | [
"O",
"O",
"O",
"O",
"Ba",
"Ba",
"Ba",
"Cu",
"Cu",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.18181818181818182,
0.18181818181818182,
0.36363636363636365
] | [
[
-0.7157098,
0.5862388,
0.03320314
],
[
0.5862388,
-0.7157098,
0.03320314
],
[
0.03320324,
0.03320324,
0.54215735
]
] | -57.883391 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00085542,
-0.00033077,
0.0032653
],
[
-0.00033077,
-0.00085542,
0.0032653
],
[
0.00033077,
0.00085542,
-0.0032653
],
[
0.00085542,
0.00033077,
-0.0032653
],
[
0,
0,
0
],
[
-0.00091121,
-0.00091121,
-0.00266961
],
[
... | -0.000285 | 2.260425 | pbe | true | b028e69e16986781c3afeb2ecfb2f244_139_Ba3Cu2Cl2O4 |
[
"Ba",
"Cu",
"F",
"Na"
] | 12 | A8B2CD | BaCuF8Na2 | Ba1 Na2 Cu1 F8 | 4 | [
1,
1,
1
] | 3 | [
[
5.23014883,
0.18769246,
0.0055254
],
[
0.18979505,
4.67159371,
0.91370418
],
[
0.20202933,
1.33155982,
6.97178137
]
] | agm004891790 | [
[
0.101014665,
0.66577991,
3.485890685
],
[
2.7668319404681054,
2.810971343752778,
5.912262071394833
],
[
2.8551412695318943,
3.379874646247222,
1.9787488786051668
],
[
0,
0,
0
],
[
5.341947599965658,
3.557151896300394,
2.3965413908760618
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": ... | [
"Ba",
"Na",
"Na",
"Cu",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] | [
[
2.661979,
0.17753166,
0.07469236
],
[
0.17753194,
2.094217,
0.13269192
],
[
0.07469235,
0.13269216,
2.0247865
]
] | -52.124618 | [
0,
-0.001,
-0.001,
0.827,
0.161,
0.093,
0.098,
0.161,
0.093,
0.098,
0.273,
0.273
] | [
[
0,
0,
0
],
[
-0.00242866,
-0.00079282,
0.00201954
],
[
0.00242866,
0.00079282,
-0.00201954
],
[
0,
0,
0
],
[
-0.00722705,
-0.00043797,
-0.00277863
],
[
-0.00138798,
0.00482489,
-0.00143773
],
[
-0.00616798,
0.0... | 2.17652 | 3.441995 | pbe | true | 0e113f799b362aa38ad5602687bda0f7_2_Ba1Na2Cu1F8 |
[
"Ba",
"Cu",
"Ga",
"Sn"
] | 10 | A4B3C2D | Ba2Cu3GaSn4 | Ba2 Ga1 Cu3 Sn4 | 4 | [
1,
1,
1
] | 3 | [
[
4.69736016,
0,
0
],
[
0,
4.69736016,
0
],
[
0,
0,
11.23678101
]
] | agm004525562 | [
[
2.34868008,
0,
2.865780198264247
],
[
0,
2.34868008,
8.371000811735753
],
[
2.34868008,
2.34868008,
5.618390505
],
[
0,
0,
5.618390505
],
[
2.34868008,
0,
9.79703664300349
],
[
0,
2.34868008,
1.4397443669965082
],
[
... | [{"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": "Cu", "attached"... | [
"Ba",
"Ba",
"Ga",
"Cu",
"Cu",
"Cu",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.3,
0.1,
0.4
] | [
[
-1.0735649,
0,
0
],
[
0,
-1.0735649,
0
],
[
0,
0,
-1.9812809
]
] | -38.810239 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00420375
],
[
0,
0,
-0.00420375
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.03908888
],
[
0,
0,
-0.03908888
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00439679
],
[
0,... | 0 | 4.312148 | pbe | true | f8a6d2dc721b8cbb9fbd4c0ba6976a3f_115_Ba2Ga1Cu3Sn4 |
[
"Ba",
"Cu",
"Os",
"Re"
] | 4 | ABCD | BaCuOsRe | Ba1 Cu1 Os1 Re1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.331152,
3.331152
],
[
3.331152,
0,
3.331152
],
[
3.331152,
3.331152,
0
]
] | oqmd-2885486 | [
[
3.331149999999997,
3.331149999999997,
3.331149999999997
],
[
4.996730000000003,
4.996730000000003,
4.996730000000003
],
[
0,
0,
0
],
[
1.6655799999999992,
1.6655799999999992,
1.6655799999999992
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Os", "attached"... | [
"Ba",
"Cu",
"Os",
"Re"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.16213,
0,
0
],
[
0,
6.16213,
0
],
[
0,
0,
6.16213
]
] | -24.1926 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001009 | null | pbe | true | 89bedfa6c8e68ad32078feb238902c48_216_Ba1Cu1Re1Os1 |
[
"Ba",
"Fe",
"Ge",
"In"
] | 5 | A2BCD | BaFeGeIn2 | Ba1 In2 Fe1 Ge1 | 4 | [
1,
1,
1
] | 3 | [
[
5.11314722,
0,
0
],
[
0,
5.11314722,
0
],
[
0,
0,
4.77076213
]
] | agm001642577 | [
[
0,
0,
0
],
[
0,
0,
2.385381065
],
[
2.55657361,
2.55657361,
2.385381065
],
[
0,
2.55657361,
0
],
[
2.55657361,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Fe", "attached"... | [
"Fe",
"Ge",
"Ba",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
3.1363719,
0,
0
],
[
0,
3.1363719,
0
],
[
0,
0,
2.902635
]
] | -21.297355 | [
1.421,
-0.031,
0.047,
-0.043,
-0.043
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.411415 | 3.278232 | pbe | true | 9afd6e4ac38df36f1467dfaa6449e6f3_123_Ba1In2Fe1Ge1 |
[
"Ba",
"Fe",
"H",
"Hg"
] | 12 | A8B2CD | BaFeH8Hg2 | Ba1 Fe1 Hg2 H8 | 4 | [
1,
1,
1
] | 3 | [
[
4.74344504,
0.00002403,
-0.00002426
],
[
-2.37170171,
4.10795629,
0.00002471
],
[
-0.00003518,
0.00002106,
6.94650737
]
] | agm002216179 | [
[
0,
0,
0
],
[
1.3156464843226112,
3.4982139711852467,
5.94088173668084
],
[
-1.315597574732675,
3.498219908046457,
5.940964450722098
],
[
0.000016433491137328056,
1.2194908733218597,
5.940881000852311
],
[
1.0560616656773896,
0.609787408814752... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Fe", "attached": ... | [
"Fe",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"Hg",
"Hg",
"Ba"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] | [
[
7.3415914,
0.00050091,
0.00078277
],
[
0.00050117,
7.3421316,
-0.00049455
],
[
0.00078342,
-0.00049569,
7.9871893
]
] | -37.476233 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.01510316,
0.00872492,
0.00275178
],
[
-0.0151228,
0.00873238,
0.00276698
],
[
-0.00000706,
-0.01744263,
0.00275195
],
[
-0.01510316,
-0.00872492,
-0.00275178
],
[
0.0151228,
-0.00873238,
-0.00276698
],
[... | 0.000005 | 0 | pbe | true | 0f5e9ace92f0e182b01cf129582498ad_164_Ba1Fe1Hg2H8 |
[
"Ba",
"Ga",
"In",
"Zn"
] | 10 | A4B3C2D | Ba2Ga4In3Zn | Ba2 Zn1 In3 Ga4 | 4 | [
1,
1,
1
] | 3 | [
[
4.79149407,
0,
0
],
[
0,
4.79149407,
0
],
[
0,
0,
11.37265888
]
] | agm004532656 | [
[
2.395747035,
0,
2.8671517046565183
],
[
0,
2.395747035,
8.50550717534348
],
[
2.395747035,
2.395747035,
5.68632944
],
[
0,
0,
5.68632944
],
[
2.395747035,
0,
9.865988560791616
],
[
0,
2.395747035,
1.5066703192083841
],
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Zn", "attached"... | [
"Ba",
"Ba",
"Zn",
"In",
"In",
"In",
"Ga",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.3,
0.1
] | [
[
2.7845767,
0,
0
],
[
0,
2.7845767,
0
],
[
0,
0,
2.8303187
]
] | -29.05301 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00077901
],
[
0,
0,
-0.00077901
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00371732
],
[
0,
0,
-0.00371732
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00184703
],
[
0... | 0.000002 | 3.233643 | pbe | true | 713c651bf979aec2f3d2b34a9d9a7054_115_Ba2Zn1In3Ga4 |
[
"Ba",
"Ga",
"Rb",
"Zr"
] | 5 | A2BCD | Ba2GaRbZr | Rb1 Ba2 Zr1 Ga1 | 4 | [
1,
1,
1
] | 3 | [
[
6.65838954,
0,
0
],
[
0,
5.45724265,
0
],
[
0,
0,
6.65838954
]
] | agm001550002 | [
[
3.32919477,
2.728621325,
3.32919477
],
[
0,
0,
0
],
[
0,
0,
3.32919477
],
[
3.32919477,
0,
0
],
[
0,
2.728621325,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Ga",
"Ba",
"Ba",
"Zr"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.56000584,
0,
0
],
[
0,
0.3564047,
0
],
[
0,
0,
0.56000584
]
] | -14.627705 | [
0.006,
0.033,
0.026,
0.011,
0.955
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.91576 | 8.434132 | pbe | true | 96eb6abaf9d92dc5054def57ecbfaec5_123_Rb1Ba2Zr1Ga1 |
[
"Ba",
"Ge",
"O",
"Tl"
] | 20 | A12B4C3D | BaGe4O12Tl3 | Ba1 Tl3 Ge4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
7.45310727,
-0.04343202,
-0.06033893
],
[
-1.837929,
7.223068,
-0.06033893
],
[
-1.837929,
-2.34999863,
6.83036299
]
] | agm004706856 | [
[
0,
0,
0
],
[
3.2347085712028854,
3.255768772935577,
-0.06033893
],
[
2.380469698797115,
-1.3027507984819693,
3.7017853837555696
],
[
-1.837929,
2.8766193755463916,
3.0682386762444303
],
[
6.107866681159344,
-0.8850416981423928,
3.35484256... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ge", "attached"... | [
"Ba",
"Tl",
"Tl",
"Tl",
"Ge",
"Ge",
"Ge",
"Ge",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.05,
0.2,
0.6,
0.15
] | [
[
0.46951544,
0.07955456,
0.11052301
],
[
0.07955456,
0.50901544,
0.14131609
],
[
0.11052301,
0.14131609,
0.6036226
]
] | -111.73821 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00245734,
0.00192188,
0
],
[
0.00245734,
0.00061005,
-0.00182249
],
[
0,
-0.00253193,
0.00182249
],
[
-0.00493853,
0.00386241,
0
],
[
0.00493853,
0.00122602,
-0.00366266
],
[
0,
-0.00508844,
... | 0 | 3.194069 | pbe | true | b37739bb69ff42b0b1897653f67d3e34_155_Ba1Tl3Ge4O12 |
[
"Ba",
"Hg",
"Rh",
"Sr"
] | 5 | A2BCD | Ba2HgRhSr | Ba2 Sr1 Hg1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
5.96463957,
0,
0
],
[
0,
5.96463957,
0
],
[
0,
0,
5.58709079
]
] | agm001650480 | [
[
2.982319785,
2.982319785,
2.793545395
],
[
0,
0,
0
],
[
0,
0,
2.793545395
],
[
0,
2.982319785,
0
],
[
2.982319785,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Rh", "attached"... | [
"Sr",
"Rh",
"Hg",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
2.1466808,
0,
0
],
[
0,
2.1466808,
0
],
[
0,
0,
1.981385
]
] | -13.689579 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001514 | 5.157236 | pbe | true | 3507a13a1f2c44c332f59483c7d7c231_123_Ba2Sr1Hg1Rh1 |
[
"Ba",
"In",
"K",
"Li"
] | 4 | ABCD | BaInKLi | K1 Ba1 Li1 In1 | 4 | [
1,
1,
1
] | 3 | [
[
6.04815766,
0,
0
],
[
3.02407883,
5.23785818,
0
],
[
3.02407883,
1.74595273,
4.93830005
]
] | agm001381474 | [
[
0,
0,
0
],
[
3.02407883,
1.7459527275,
1.2345750125
],
[
6.04815766,
3.491905455,
2.469150025
],
[
9.07223649,
5.2378581825,
3.7037250375
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ba", "attached"... | [
"K",
"Li",
"Ba",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.3125706,
0,
0
],
[
0,
1.3125706,
0
],
[
0,
0,
1.3125706
]
] | -7.752661 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001132 | 4.783437 | pbe | true | 47689616e3a035fa1a7edd44454524bd_216_K1Ba1Li1In1 |
[
"Ba",
"In",
"Rh",
"Si"
] | 5 | A2BCD | BaInRh2Si | Ba1 In1 Si1 Rh2 | 4 | [
1,
1,
1
] | 3 | [
[
4.60840644,
0,
0
],
[
0,
5.87185648,
0
],
[
0,
0,
4.60840644
]
] | agm001537053 | [
[
0,
0,
0
],
[
0,
0,
2.30420322
],
[
2.30420322,
0,
0
],
[
0,
2.93592824,
0
],
[
2.30420322,
2.93592824,
2.30420322
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Rh", "attached"... | [
"Si",
"Rh",
"Rh",
"Ba",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
5.184996,
0,
0
],
[
0,
4.983636,
0
],
[
0,
0,
5.184996
]
] | -23.9769 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.173202 | pbe | true | 9d54dd26b8a826879d5fd3775a43ded1_123_Ba1In1Si1Rh2 |
[
"Ba",
"Ir",
"N",
"Sn"
] | 7 | A2B2C2D | Ba2Ir2NSn2 | Ba2 Sn2 Ir2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.48781528,
0,
0
],
[
2.24390764,
6.81538916,
-0.00572973
],
[
2.24390764,
1.43339359,
6.0271058
]
] | agm004554904 | [
[
4.487815257560924,
2.2599721171742684,
4.169523800477569
],
[
4.487815302439077,
5.988810632825731,
1.8518522695224309
],
[
2.24390539609236,
3.0850955043792965,
1.2438785546152236
],
[
6.731725163907641,
5.163687245620704,
4.777497515384777
],
[
... | [{"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": "Ir", "attached"... | [
"Ba",
"Ba",
"Sn",
"Sn",
"Ir",
"Ir",
"N"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
[
-0.04004514,
0,
0
],
[
0,
-0.1038192,
-0.0458144
],
[
0,
-0.0458146,
0.05392037
]
] | -41.404704 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00281533,
-0.00337317
],
[
0,
-0.00281533,
0.00337317
],
[
0,
-0.00293316,
-0.00000323
],
[
0,
0.00293316,
0.00000323
],
[
0,
-0.00178757,
-0.00201389
],
[
0,
0.00178757,
0.00201389
],
[
0,
0,
0
]
] | -0.000015 | 3.982911 | pbe | true | 5991c076f25a89f6446c5eec382afcb4_12_Ba2Sn2Ir2N1 |
[
"Ba",
"Ir",
"Na",
"O"
] | 12 | A6B3C2D | Ba3IrNa2O6 | Ba3 Na2 Ir1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.10117989,
0,
0
],
[
-3.05058994,
5.28377677,
0
],
[
0,
0,
6.74984
]
] | agm004664564 | [
[
-2.7172566112789377e-8,
3.5225178642792563,
4.1162171955944
],
[
3.0505899771725664,
1.7612589057207442,
2.6336228044056003
],
[
0,
0,
0
],
[
3.0505899771725664,
1.7612589057207442,
5.7076788111656
],
[
-2.7172566112789377e-8,
3.5225178642792... | [{"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": "Na", "attached": ... | [
"Ba",
"Ba",
"Ba",
"Na",
"Na",
"Ir",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.08333333333333333,
0.16666666666666666,
0.5
] | [
[
0.67062235,
0,
0
],
[
0,
0.67062235,
0
],
[
0,
0,
0.848197
]
] | -67.472753 | [
-0.003,
-0.003,
-0.008,
-0.007,
-0.007,
0.731,
0.065,
0.065,
0.065,
0.065,
0.065,
0.065
] | [
[
0,
0,
0.00251666
],
[
0,
0,
-0.00251666
],
[
0,
0,
0
],
[
0,
0,
-0.00394568
],
[
0,
0,
0.00394568
],
[
0,
0,
0
],
[
-0.00057493,
-0.00033193,
-0.00162908
],
[
0,
0.00066387,
-0.00162908
],... | 1.059954 | 4.962155 | pbe | true | 09ba5f05f5b632f2ec16c50e3498a7c8_164_Ba3Na2Ir1O6 |
[
"Ba",
"K",
"Rb",
"Ti"
] | 5 | A2BCD | Ba2KRbTi | K1 Rb1 Ba2 Ti1 | 4 | [
1,
1,
1
] | 3 | [
[
6.67240124,
0,
0
],
[
0,
7.2663345,
0
],
[
0,
0,
6.67240124
]
] | agm001475502 | [
[
0,
3.63316725,
0
],
[
0,
0,
3.33620062
],
[
3.33620062,
0,
0
],
[
3.33620062,
3.63316725,
3.33620062
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": ... | [
"K",
"Ba",
"Ba",
"Rb",
"Ti"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.094881,
0,
0
],
[
0,
0.37322935,
0
],
[
0,
0,
1.094881
]
] | -10.750341 | [
0.015,
0.186,
0.156,
-0.006,
2.107
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.014732 | 3.377844 | pbe | true | 327e908c75b6922fa5352b7e46601080_123_K1Rb1Ba2Ti1 |
[
"Ba",
"La",
"Ru",
"Tl"
] | 5 | A2BCD | BaLaRuTl2 | Ba1 La1 Tl2 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
5.57801159,
0,
0
],
[
0,
5.57801159,
0
],
[
0,
0,
5.11530831
]
] | agm001661883 | [
[
0,
0,
0
],
[
0,
2.789005795,
0
],
[
2.789005795,
0,
0
],
[
2.789005795,
2.789005795,
2.557654155
],
[
0,
0,
2.557654155
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Tl",
"Tl",
"Ba",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.9349005,
0,
0
],
[
0,
2.9349005,
0
],
[
0,
0,
2.9200046
]
] | -21.911818 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 4.043159 | pbe | true | 8bfca20724e75ea9d76dc8b673a13b69_123_Ba1La1Tl2Ru1 |
[
"Ba",
"La",
"Pr",
"Tl"
] | 8 | A4B2CD | BaLa2PrTl4 | Ba1 La2 Pr1 Tl4 | 4 | [
1,
1,
1
] | 3 | [
[
5.71124201,
0,
0
],
[
2.85562101,
4.94608067,
0
],
[
2.855621,
1.64869356,
9.37584477
]
] | agm004807457 | [
[
0,
0,
0
],
[
8.566862986405285,
4.946080656032318,
7.086037144273252
],
[
2.855621033594716,
1.648693573967683,
2.289807625726748
],
[
5.711242009999999,
3.297387115,
4.687922385
],
[
5.711242007633028,
3.2973871161834856,
8.0167766920404... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached"... | [
"Ba",
"La",
"La",
"Pr",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.125,
0.5
] | [
[
2.5096602,
0,
0
],
[
0,
2.5096602,
0
],
[
0,
0,
2.3611677
]
] | -28.942382 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00268473
],
[
0,
0,
0.00268473
],
[
0,
0,
0
],
[
0,
0,
0.00072854
],
[
0,
0,
0.00147047
],
[
0,
0,
-0.00147047
],
[
0,
0,
-0.00072854
]
] | -0.000556 | 7.350832 | pbe | true | 5acd1e89e868a064bd2940257dd0b3a9_166_Ba1La2Pr1Tl4 |
[
"Ba",
"Li",
"Mg",
"Tl"
] | 7 | A2B2C2D | BaLi2Mg2Tl2 | Ba1 Li2 Mg2 Tl2 | 4 | [
1,
1,
1
] | 3 | [
[
4.96328684,
0,
0
],
[
2.48164342,
4.29833249,
0
],
[
2.48164342,
1.4327775,
9.09601019
]
] | agm004552727 | [
[
0,
0,
0
],
[
2.481645876826986,
1.4327789170239715,
5.2054181399610275
],
[
7.444927803173014,
4.298331072976029,
3.890592050038973
],
[
4.9632868648164346,
2.865555008742147,
2.9499433465771396
],
[
4.963286815183566,
2.8655549812578522,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached"... | [
"Ba",
"Li",
"Li",
"Mg",
"Mg",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
[
2.075257,
0,
0
],
[
0,
2.075257,
0
],
[
0,
0,
1.9792992
]
] | -15.141514 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00870838
],
[
0,
0,
-0.00870838
],
[
0,
0,
0.01346982
],
[
0,
0,
-0.01346982
],
[
0,
0,
0.00124165
],
[
0,
0,
-0.00124165
]
] | -0.00001 | 4.9868 | pbe | true | 9281a36af3b15db428674258aba1c97d_166_Ba1Li2Mg2Tl2 |
[
"Ba",
"Li",
"O",
"Os"
] | 16 | A5BCD | BaLiO5Os | Ba2 Li2 Os2 O10 | 4 | [
1,
1,
1
] | 3 | [
[
5.90179262,
-0.13612837,
0.08165697
],
[
-1.85301323,
5.60500036,
0.08165697
],
[
-1.58844809,
-2.14558968,
6.91796663
]
] | agm005065733 | [
[
0.36657547335092633,
3.131376398732741,
1.8111486275
],
[
2.093755826649074,
0.19190591126725887,
5.2701319425
],
[
3.093595291743368,
1.1124771342653754,
1.8111486275
],
[
-0.6332639917433669,
2.2108051757346248,
5.2701319425
],
[
-0.794224045,
... | [{"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": "Li", "attached": ... | [
"Ba",
"Ba",
"Li",
"Li",
"Os",
"Os",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.625,
0.125
] | [
[
1.0307282,
0.12782294,
-0.15737659
],
[
0.12782294,
1.1087532,
-0.21257576
],
[
-0.15737648,
-0.21257564,
1.0403131
]
] | -107.00946 | [
0.006,
0.006,
0.005,
0.005,
0.519,
0.519,
-0.02,
-0.02,
0.101,
0.101,
0.101,
0.101,
0.098,
0.098,
0.098,
0.098
] | [
[
-0.00085751,
0.00063484,
0
],
[
0.00085751,
-0.00063484,
0
],
[
0.00345259,
-0.00255606,
0
],
[
-0.00345259,
0.00255606,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00250075,
-0.00185138,
0
],
[
-0.00250075,... | 2.051357 | 5.099134 | pbe | true | 3d846b1b5cdc7bf08b2fc6f27a0e9ddf_15_Ba2Li2Os2O10 |
[
"Ba",
"Li",
"Sb",
"U"
] | 10 | A6B2CD | Ba2LiSb6U | Ba2 Li1 U1 Sb6 | 4 | [
1,
1,
1
] | 3 | [
[
9.0428051,
-0.00354296,
0.03734767
],
[
-0.07936475,
7.09166882,
-1.23371642
],
[
4.51850828,
2.73260051,
4.88468994
]
] | agm004943786 | [
[
4.298660033503194,
7.252666907773065,
1.1991071287864168
],
[
9.183288596496807,
2.5680594622269344,
2.489214061213584
],
[
0,
0,
0
],
[
4.481720175,
3.54406293,
-0.598184375
],
[
6.582872908552773,
8.057125491093956,
3.9330457420123546
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached"... | [
"Ba",
"Ba",
"Li",
"U",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
0.23249768,
0.01835169,
-0.00069834
],
[
0.01835176,
0.23891638,
-0.0053553
],
[
-0.00069836,
-0.00535528,
0.22180589
]
] | -45.646036 | [
0.004,
0.004,
-0.004,
2.401,
0.01,
0.014,
0.02,
0.01,
0.014,
0.02
] | [
[
-0.00070773,
0.00002914,
-0.00344313
],
[
0.00070773,
-0.00002914,
0.00344313
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00361694,
0.00020684,
0.00151188
],
[
0.00024275,
-0.00136601,
-0.00314467
],
[
-0.0008697,
0.0008... | 2.891473 | 5.432533 | pbe | true | b67b60f11c74d279de21bf482d8a35f8_2_Ba2Li1U1Sb6 |
[
"Ba",
"Mg",
"Ni",
"Sn"
] | 4 | ABCD | BaMgNiSn | Ba1 Mg1 Ni1 Sn1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.705107,
3.705107
],
[
3.705107,
0,
3.705107
],
[
3.705107,
3.705107,
0
]
] | oqmd-2915994 | [
[
0,
0,
0
],
[
5.55766,
5.557659999999997,
5.55766
],
[
3.7051100000000026,
3.7051100000000026,
3.7051100000000026
],
[
1.852550000000002,
1.852550000000002,
1.852550000000002
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ba",
"Mg",
"Ni",
"Sn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-4.49022,
0,
0
],
[
0,
-4.49022,
0
],
[
0,
0,
-4.49022
]
] | -12.6064 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.021907 | null | pbe | true | 15295743e895585c972432b46c44d84a_216_Ba1Mg1Ni1Sn1 |
[
"Ba",
"Mn",
"O",
"Pr"
] | 20 | A12B4C3D | Ba4Mn3O12Pr | Ba4 Pr1 Mn3 O12 | 4 | [
1,
1,
1
] | 3 | [
[
10.12091186,
-2.95696814,
-0.00096802
],
[
10.12091186,
2.95696814,
-0.00096802
],
[
9.25747447,
0,
5.04734433
]
] | agm005219250 | [
[
8.186919577161966,
1.8885549585291986e-17,
1.4002486309378968
],
[
3.8453190670312507,
-8.186219590328391e-18,
0.6576836022855409
],
[
21.31237861283803,
9.213675287722367e-17,
3.6451596590621027
],
[
25.65397912296875,
-4.7324931640929436e-17,
4.3877246... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pr", "attached"... | [
"Ba",
"Ba",
"Ba",
"Ba",
"Pr",
"Mn",
"Mn",
"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.15,
0.6,
0.05
] | [
[
0.7792987,
0,
0.01348122
],
[
0,
0.70047724,
0
],
[
0.01348122,
0,
0.70278305
]
] | -138.349873 | [
0.005,
0.006,
0.005,
0.006,
-0.002,
3.063,
3.063,
3.09,
-0.076,
-0.076,
-0.086,
-0.086,
-0.076,
-0.086,
-0.076,
-0.086,
-0.086,
-0.076,
-0.076,
-0.086
] | [
[
0.00038332,
0,
0.00006556
],
[
-0.00224417,
0,
-0.00038383
],
[
-0.00038332,
0,
-0.00006556
],
[
0.00224417,
0,
0.00038383
],
[
0,
0,
0
],
[
0.00134266,
0,
0.00022964
],
[
-0.00134266,
0,
-0.00022964
],
... | 8.379259 | 19.540907 | pbe | true | cfe6f6e8d381330c6d51d8ce876e0e77_166_Ba4Pr1Mn3O12 |
[
"Ba",
"N",
"Os",
"Sm"
] | 11 | A6B2C2D | Ba2N6Os2Sm | Ba2 Sm1 Os2 N6 | 4 | [
1,
1,
1
] | 3 | [
[
6.13018564,
0,
0
],
[
3.06509282,
5.3088965,
0
],
[
3.06509282,
1.76963216,
6.32450284
]
] | agm004574399 | [
[
9.195278429349072,
5.308896478044216,
4.040848002546295
],
[
3.065092850650928,
1.7696321819557848,
2.2836548374537053
],
[
0,
0,
0
],
[
6.130182544256252,
3.5392625407233917,
5.010385054144149
],
[
6.130188735743748,
3.5392661192766086,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sm", "attached"... | [
"Ba",
"Ba",
"Sm",
"Os",
"Os",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
0.09090909090909091
] | [
[
0.38700187,
0,
0
],
[
0,
0.38700187,
0
],
[
0,
0,
0.74286056
]
] | -85.806672 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00045451
],
[
0,
0,
0.00045451
],
[
0,
0,
0
],
[
0,
0,
-0.00163142
],
[
0,
0,
0.00163142
],
[
-0.00270198,
-0.00155999,
-0.00238943
],
[
0.00270198,
-0.00155999,
-0.00238943
],
[
0,
0.0... | 0.000081 | 4.574003 | pbe | true | 37ffb5a02dadab49146ae3855ec8246d_166_Ba2Sm1Os2N6 |
[
"Ba",
"N",
"Pa",
"Tc"
] | 16 | A8B4C3D | Ba4N8Pa3Tc | Ba4 Pa3 Tc1 N8 | 4 | [
1,
1,
1
] | 3 | [
[
7.12215726,
0,
0
],
[
0,
7.57202029,
0.3036162
],
[
-3.56107863,
-3.5509696,
5.04341858
]
] | agm004737096 | [
[
3.56107863,
0,
0
],
[
1.780539315,
-1.7754848,
2.52170929
],
[
0,
0,
0
],
[
-1.780539315,
-1.7754848,
2.52170929
],
[
3.56107863,
3.786010145,
0.1518081
],
[
1.780539315,
2.010525345,
2.6735173899999998
],
[
-1.780... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Pa", "attached"... | [
"Ba",
"Ba",
"Ba",
"Ba",
"Pa",
"Pa",
"Pa",
"Tc",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.1875,
0.0625
] | [
[
0.5919188,
0,
0
],
[
0,
0.6600992,
-0.06080745
],
[
0,
-0.06080669,
0.4799975
]
] | -128.418021 | [
-0.06,
-0.044,
-0.044,
-0.044,
0.01,
0.01,
0.01,
1.164,
0.027,
0.027,
0.004,
0.027,
0.027,
0.004,
0.027,
0.027
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00036782,
0.00267965,
0.00141955
],
[
0,
0.00230688,
... | 1.059584 | 5.647637 | pbe | true | f43cfe0a0e3a523b3e99d18e121fbc4c_166_Ba4Pa3Tc1N8 |
[
"Ba",
"O",
"Pa",
"Pb"
] | 10 | A6B2CD | Ba2O6PaPb | Ba2 Pa1 Pb1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
4.47632142,
0,
0
],
[
0,
4.47632142,
0
],
[
0,
0,
9.02290271
]
] | agm004924317 | [
[
0,
0,
6.522289948979947
],
[
0,
0,
2.5006127610200535
],
[
2.23816071,
2.23816071,
0
],
[
2.23816071,
2.23816071,
4.511451355
],
[
2.23816071,
0,
0
],
[
2.23816071,
0,
4.511451355
],
[
0,
2.23816071,
0
],... | [{"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": "Pb", "attached": ... | [
"Ba",
"Ba",
"Pa",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.40927312,
0,
0
],
[
0,
0.40927312,
0
],
[
0,
0,
0.5607321
]
] | -73.14071 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00174098
],
[
0,
0,
-0.00174098
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00292473
],
[
0,
0,
-0.0029... | 0 | 1.885764 | pbe | true | 94d3672d652727c193d5137d08a1e13b_123_Ba2Pa1Pb1O6 |
[
"Ba",
"O",
"Ru",
"Tm"
] | 12 | A8B2CD | BaO8RuTm2 | Ba1 Tm2 Ru1 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.24156915,
-0.14029606,
-0.06838365
],
[
-0.12333997,
4.27807305,
0.6708821
],
[
-0.07659389,
1.07018605,
7.07628831
]
] | agm004899668 | [
[
-0.038296945,
0.535093025,
3.538144155
],
[
2.344697730910627,
2.4385191284162757,
5.974248552343628
],
[
2.6969375590893727,
2.769443911583724,
1.7045382076563715
],
[
0,
0,
0
],
[
4.941790873386419,
2.873922654015613,
2.0791956399707585... | [{"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": "Ru", "attached": ... | [
"Ba",
"Tm",
"Tm",
"Ru",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.6666666666666666,
0.08333333333333333,
0.16666666666666666
] | [
[
1.0022008,
-0.21453527,
-0.14500058
],
[
-0.21453543,
0.74034077,
0.0375497
],
[
-0.14500041,
0.0375497,
1.0036033
]
] | -86.022046 | [
0.009,
0.02,
0.02,
1.248,
0.137,
0.105,
0.028,
0.137,
0.105,
0.028,
0.006,
0.006
] | [
[
0,
0,
0
],
[
0.00013304,
0.00368212,
0.00185614
],
[
-0.00013304,
-0.00368212,
-0.00185614
],
[
0,
0,
0
],
[
0.00549491,
0.00142632,
-0.00057126
],
[
0.00265539,
-0.00263464,
0.00259571
],
[
0.00282625,
-0.0007... | 2.019263 | 3.149958 | pbe | true | db846fbe8f0aeaf5fd999980272a8436_2_Ba1Tm2Ru1O8 |
[
"Ba",
"O",
"Sm",
"V"
] | 15 | A9B3C2D | Ba3O9SmV2 | Ba3 Sm1 V2 O9 | 4 | [
1,
1,
1
] | 3 | [
[
5.85830021,
0,
0
],
[
-2.9291501,
5.0734368,
0
],
[
0,
0,
7.25602158
]
] | agm004674373 | [
[
-2.5958167885684957e-8,
3.382291216911456,
5.001125003593666
],
[
0,
0,
0
],
[
2.929150135958168,
1.6911455830885438,
2.2548965764063333
],
[
0,
0,
3.62801079
],
[
-2.5958167885684957e-8,
3.382291216911456,
1.1792799006346097
],
[
... | [{"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": "Sm", "attached": ... | [
"Ba",
"Ba",
"Ba",
"Sm",
"V",
"V",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.06666666666666667,
0.13333333333333333
] | [
[
0.80257404,
0,
0
],
[
0,
0.80257404,
0
],
[
0,
0,
0.85417324
]
] | -108.710619 | [
0.001,
0,
0.001,
0.01,
0.602,
0.602,
-0.022,
-0.022,
-0.022,
-0.022,
-0.022,
-0.022,
-0.041,
-0.041,
-0.041
] | [
[
0,
0,
0.0045517
],
[
0,
0,
0
],
[
0,
0,
-0.0045517
],
[
0,
0,
0
],
[
0,
0,
0.0006928
],
[
0,
0,
-0.0006928
],
[
0.00013251,
-0.0000765,
-0.00230023
],
[
0,
0.00015301,
-0.00230023
],
[
... | 1.000001 | 2.229757 | pbe | true | 91ab206d5bfe157a4e6112d4cbeac274_164_Ba3Sm1V2O9 |
[
"Ba",
"O",
"Sn",
"Zr"
] | 10 | A6B2CD | Ba2O6SnZr | Ba2 Zr1 Sn1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.9652768,
0,
0
],
[
2.9826384,
5.16608125,
0
],
[
2.9826384,
1.72202708,
4.87062811
]
] | agm003206775 | [
[
8.9479152,
5.1660812475,
3.6529710825
],
[
2.9826384,
1.7220270825000001,
1.2176570275
],
[
0,
0,
0
],
[
5.9652768,
3.4440541650000003,
2.435314055
],
[
7.4492676574512,
4.300836686952156,
1.2236405941331352
],
[
4.4812859425488,
... | [{"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": "Zr", "attached": ... | [
"Ba",
"Ba",
"Zr",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.62311697,
0,
0
],
[
0,
0.62311697,
0
],
[
0,
0,
0.62311697
]
] | -73.346513 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00000935,
-0.0000054,
0.00000764
],
[
0.00000935,
0.0000054,
-0.00000764
],
[
-0.00000935,
0.0000054,
-0.00000764
],
[
0.00000935,
-0.00000... | 0.000009 | 0 | pbe | true | a8ded4a0c85a2a9da3a3e30f2673ab89_225_Ba2Zr1Sn1O6 |
[
"Ba",
"Os",
"Se",
"Zn"
] | 10 | A6B2CD | Ba2OsSe6Zn | Ba2 Os1 Se6 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
6.180094884,
-3.211133849,
0
],
[
6.180094884,
3.211133849,
0
],
[
-5.228797059,
0,
6.511789877
]
] | oqmd-9952465 | [
[
7.83921,
-6.056140815366394e-17,
1.7748900000000003
],
[
-0.7078199999999991,
1.4144003517632075e-16,
4.7369
],
[
0,
0,
0
],
[
4.642179999999999,
-1.56567,
1.0996900000000005
],
[
4.642179999999999,
1.56567,
1.0996900000000005
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Se", "attached"... | [
"Ba",
"Ba",
"Os",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Zn"
] | 2024-11-01 00:00:00 | [
0.2,
0.1,
0.6,
0.1
] | [
[
3.17932827,
0,
-0.79159487
],
[
0,
2.48730215,
0
],
[
-0.79159487,
0,
3.82289326
]
] | -44.8177 | [
0,
0,
0.009,
0.001,
0,
0,
0,
0,
0.001,
0
] | [
[
-0.009078,
0,
0.003527
],
[
0.009078,
0,
-0.003527
],
[
0,
0,
0
],
[
-0.027149,
0.015837,
0.007413
],
[
-0.027149,
-0.015837,
0.007413
],
[
-0.007962,
0,
0.008878
],
[
0.007962,
0,
-0.008878
],
[
0.... | 0.021469 | null | pbe | true | c3cca12474e844e3e85ff9a1d81f9b76_12_Ba2Zn1Os1Se6 |
[
"Ba",
"P",
"Pb",
"Se"
] | 12 | A8B2CD | BaP2PbSe8 | Ba1 P2 Pb1 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
6.3876829,
9.5e-7,
0
],
[
-3.19384227,
5.53189519,
0
],
[
0,
0,
9.69047444
]
] | agm004882608 | [
[
0,
0,
0
],
[
3.1938412086050834,
1.843965678227019,
2.367461010915986
],
[
-5.78605084385029e-7,
3.687930461772981,
7.323013429084012
],
[
0,
0,
4.84523722
],
[
-5.78605084385029e-7,
3.687930461772981,
9.519488538029552
],
[
1.031... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached"... | [
"Ba",
"P",
"P",
"Pb",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.16666666666666666,
0.08333333333333333,
0.6666666666666666
] | [
[
0.8760883,
1e-7,
0
],
[
-1e-7,
0.8760883,
0
],
[
0,
0,
0.6669492
]
] | -49.098337 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00294321
],
[
0,
0,
0.00294321
],
[
0,
0,
0
],
[
0,
0,
-0.00358841
],
[
0.00478302,
-0.00120056,
0.00060483
],
[
-0.0013518,
0.00474249,
0.00060483
],
[
0,
0,
0.0035884... | 0.000064 | 7.688521 | pbe | true | a89691bceb5de1a8785e9a2d476877a5_147_Ba1P2Pb1Se8 |
[
"Ba",
"Pb",
"Pd",
"Rh"
] | 11 | A4B3C2D2 | Ba3Pb4Pd2Rh2 | Ba3 Pd2 Rh2 Pb4 | 4 | [
1,
1,
1
] | 3 | [
[
4.75397671,
0,
0
],
[
-2.37698835,
4.1170646,
0
],
[
0,
0,
16.91319265
]
] | agm004488922 | [
[
0,
0,
12.0604453769121
],
[
0,
0,
0
],
[
0,
0,
4.8527472730879
],
[
2.37698838043655,
1.372354852943118,
14.503482990212351
],
[
-2.043655030471368e-8,
2.744709747056882,
2.4097096597876475
],
[
2.37698838043655,
1.37235485294... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ba",
"Ba",
"Ba",
"Pd",
"Pd",
"Rh",
"Rh",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.36363636363636365,
0.18181818181818182,
0.18181818181818182
] | [
[
4.7682223,
0,
0
],
[
0,
4.7682223,
0
],
[
0,
0,
4.635082
]
] | -49.323102 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00179136
],
[
0,
0,
0
],
[
0,
0,
-0.00179136
],
[
0,
0,
0.00385406
],
[
0,
0,
-0.00385406
],
[
0,
0,
-0.00276663
],
[
0,
0,
0.00276663
],
[
0,
0,
-0.00552725
],
[
0,
0,
... | 0.00013 | 7.643489 | pbe | true | 59495b25a40dbfc56fe6b0ac0f0b08c2_164_Ba3Pd2Rh2Pb4 |
[
"Ba",
"Sb",
"Sn",
"Tc"
] | 5 | A2BCD | BaSbSnTc2 | Ba1 Tc2 Sn1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.11338826,
0,
0
],
[
0,
6.30068135,
0
],
[
0,
0,
5.11338826
]
] | agm001529060 | [
[
0,
0,
2.55669413
],
[
2.55669413,
0,
0
],
[
2.55669413,
3.150340675,
2.55669413
],
[
0,
3.150340675,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sn", "attached"... | [
"Tc",
"Tc",
"Sb",
"Ba",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.4240217,
0,
0
],
[
0,
0.326617,
0
],
[
0,
0,
1.4240217
]
] | -24.675024 | [
2.358,
2.157,
-0.012,
-0.012,
-0.127
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.082765 | 6.827647 | pbe | true | 45b3cbc25c719052e6471f2f5a9c9dc2_123_Ba1Tc2Sn1Sb1 |