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",
"K",
"O",
"Pm"
] | 8 | A4B2CD | AuK2O4Pm | K2 Pm1 Au1 O4 | 4 | [
1,
1,
1
] | 3 | [
[
5.71204418,
0.13938662,
0.21354094
],
[
-2.30775787,
5.22696207,
-0.21353731
],
[
-2.3077629,
-2.2989865,
4.69908167
]
] | agm004764665 | [
[
0.5482629625,
3.4151682375,
1.121387905
],
[
0,
0,
0
],
[
0.5482604475000001,
-0.3478060475,
3.577697395
],
[
-2.307760385,
1.463987785,
2.24277218
],
[
1.723307743480427,
0.5901869243756699,
1.8666247883147782
],
[
-1.71100359858... | [{"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": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"K",
"K",
"Pm",
"Au",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.5,
0.125
] | [
[
0.590559,
0.0286328,
0.04387294
],
[
0.02864068,
0.61753416,
-0.02782625
],
[
0.0438678,
-0.02783436,
0.5930657
]
] | -42.783537 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00077113,
-0.00280213,
0.0029053
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[
0.00375489,
0.00091613,
0.00139602
],
[
-0.00220645,
-0.00189841,
-0.00290085
],
[
-0.0007773,
0.0037... | 0 | 0 | pbe | true | dd9747d942d1f9f453e709e1fa90da92_82_K2Pm1Au1O4 |
[
"Au",
"K",
"Ta",
"Y"
] | 5 | A2BCD | AuKTa2Y | K1 Y1 Ta2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.12250379,
0,
0
],
[
0,
5.61738897,
0
],
[
0,
0,
5.12250379
]
] | agm001464366 | [
[
0,
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0
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[
2.561251895,
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2.561251895
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[
0,
0,
0
],
[
0,
0,
2.561251895
],
[
2.561251895,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"K",
"Au",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
2.9089599,
0,
0
],
[
0,
2.2568278,
0
],
[
0,
0,
2.9089599
]
] | -28.313646 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.0007 | 7.00384 | pbe | true | 01df7e5e4e9ae6c67c7823ece918e610_123_K1Y1Ta2Au1 |
[
"Au",
"Li",
"Na",
"O"
] | 10 | A2BCD | AuLiNaO2 | Na2 Li2 Au2 O4 | 4 | [
1,
1,
1
] | 3 | [
[
5.26049236,
0,
0
],
[
0,
5.26606383,
0
],
[
0,
-2.63303191,
5.34159314
]
] | agm004993618 | [
[
1.8402002396167954,
2.6330319175000003,
2.67079657
],
[
3.420292120383204,
2.4999999848063226e-9,
2.67079657
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[
2.63024618,
3.9495478725,
0
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[
2.63024618,
1.3165159575,
0
],
[
0,
0,
0
],
[
0,
2.633031915,
0
],
[
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Na",
"Na",
"Li",
"Li",
"Au",
"Au",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.12712903,
0,
0
],
[
0,
0.81456345,
0
],
[
0,
0,
0.54905385
]
] | -42.196282 | [
-0.001,
-0.001,
0.002,
0.002,
0.054,
0.054,
0.137,
0.137,
0.137,
0.137
] | [
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0.0066724,
0,
0
],
[
-0.0066724,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00295621,
0,
0.00456206
],
[
0.00295621,
0,
-0.00456206
],
[
-0.00295621,
0,
... | 0.742969 | 4.004623 | pbe | true | f988cce9517bbafc891a14ec9958fc2a_67_Na2Li2Au2O4 |
[
"Au",
"Li",
"Pt",
"Y"
] | 4 | ABCD | AuLiPtY | Li1 Y1 Pt1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.78566513,
0,
0
],
[
2.39283257,
4.14450758,
0
],
[
2.39283257,
1.38150253,
3.90747922
]
] | agm001296243 | [
[
2.3928325674999997,
1.3815025275,
0.976869805
],
[
4.7856651349999995,
2.763005055,
1.95373961
],
[
0,
0,
0
],
[
7.1784977025,
4.1445075825,
2.930609415
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Au",
"Pt",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.6707952,
0,
0
],
[
0,
3.6707952,
0
],
[
0,
0,
3.6707952
]
] | -20.91297 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 1.82091 | pbe | true | 1e6cd3b9f4d0520718e3c15868b921f7_216_Li1Y1Pt1Au1 |
[
"Au",
"Lu",
"Pr",
"Pt"
] | 4 | ABCD | AuLuPrPt | Pr1 Lu1 Pt1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.07768719,
0,
0
],
[
2.53884359,
4.3974061,
0
],
[
2.53884359,
1.46580203,
4.14591423
]
] | agm001300975 | [
[
5.077687185,
2.931604065,
2.072957115
],
[
0,
0,
0
],
[
2.5388435925,
1.4658020325,
1.0364785575
],
[
7.6165307775,
4.3974060975,
3.1094356725
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Pr",
"Lu",
"Au",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.8999091,
0,
0
],
[
0,
1.8999091,
0
],
[
0,
0,
1.8999091
]
] | -22.446505 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00026 | 2.493879 | pbe | true | 3bfaa8a26ac0f82435255fa9638e4714_216_Pr1Lu1Pt1Au1 |
[
"Au",
"Mg",
"Mn",
"Zn"
] | 4 | ABCD | AuMgMnZn | Mg1 Mn1 Zn1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.52367298,
0,
0
],
[
2.26183649,
3.91761572,
0
],
[
2.26183649,
1.30587191,
3.69356352
]
] | agm001366638 | [
[
2.26183649,
1.3058719075,
0.92339088
],
[
4.52367298,
2.611743815,
1.84678176
],
[
6.78550947,
3.9176157225,
2.77017264
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Zn",
"Mn",
"Au",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.554943,
0,
0
],
[
0,
4.554943,
0
],
[
0,
0,
4.554943
]
] | -16.012752 | [
-0.042,
3.681,
0.035,
-0.02
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.778991 | 1.84206 | pbe | true | 5b4d059024c37e65453a6d4a85b42846_216_Mg1Mn1Zn1Au1 |
[
"Au",
"Mg",
"Pd",
"Y"
] | 5 | A2BCD | AuMgPd2Y | Y1 Mg1 Pd2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.96099406,
0,
0
],
[
0,
5.78316032,
0
],
[
0,
0,
4.96099406
]
] | agm001526955 | [
[
0,
0,
0
],
[
0,
2.89158016,
0
],
[
2.48049703,
2.89158016,
2.48049703
],
[
0,
0,
2.48049703
],
[
2.48049703,
0,
0
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Mg",
"Au",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
4.1254168,
0,
0
],
[
0,
2.9465585,
0
],
[
0,
0,
4.1254168
]
] | -17.695296 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.178855 | pbe | true | bc840955bb9c0f2785217b32ee7cfc2e_123_Y1Mg1Pd2Au1 |
[
"Au",
"Na",
"Pb",
"Sb"
] | 7 | A2B2C2D | Au2Na2PbSb2 | Na2 Sb2 Pb1 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
4.77430694,
0,
0
],
[
2.38715347,
4.1346711,
0
],
[
2.38715347,
1.3782237,
9.27492383
]
] | agm004552575 | [
[
2.3871558332819354,
1.378225064441463,
5.460946786158193
],
[
7.161458046718065,
4.134669735558537,
3.8139770438418075
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[
4.774306916128466,
2.756447386217763,
2.126097560245296
],
[
4.774306963871534,
2.756447413782237,
7.1488262697547045
],
[
... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Na",
"Na",
"Sb",
"Sb",
"Pb",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
[
2.761367,
0,
0
],
[
0,
2.761367,
0
],
[
0,
0,
2.948269
]
] | -22.886374 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0.00492411
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[
0,
0,
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[
0,
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[
0,
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[
0,
0,
0
],
[
0,
0,
-0.00458693
],
[
0,
0,
0.00458693
]
] | -0.000004 | 1.947622 | pbe | true | fbd2c7cf3ad6eb81f8f25c362723bde4_166_Na2Sb2Pb1Au2 |
[
"Au",
"Na",
"Sn",
"Zn"
] | 20 | A5B2C2D | Au5Na2SnZn2 | Na4 Zn4 Sn2 Au10 | 4 | [
1,
1,
1
] | 3 | [
[
3.96508093,
0,
0
],
[
0,
10.03071486,
0
],
[
0,
0,
10.03071486
]
] | agm005137360 | [
[
0,
6.800646529584085,
1.7852890995840864
],
[
0,
3.2300683304159135,
8.245425760415914
],
[
0,
1.7852890995840864,
3.2300683304159135
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[
0,
8.245425760415914,
6.800646529584085
],
[
0,
1.204965702416136,
6.220323132416135
],
[
0... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Na",
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"Na",
"Na",
"Zn",
"Zn",
"Zn",
"Zn",
"Sn",
"Sn",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.2,
0.1,
0.2
] | [
[
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0,
0
],
[
0,
4.571073,
0
],
[
0,
0,
4.571073
]
] | -56.125159 | [
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0,
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0,
0,
0,
0,
0,
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0,
0
] | [
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0,
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],
[
0,
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],
[
0,
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0.0028857
],
[
0,
0.0028857,
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[
0,
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],
[
0,
-0.00077056,
-0.00077056
],
[
0,
0.00077056,
-0.0007... | -0 | 3.88281 | pbe | true | 9937002cf20d98a9adc89478fe12cf65_127_Na4Zn4Sn2Au10 |
[
"Au",
"Nb",
"Ni",
"S"
] | 11 | A6B2C2D | Au2Nb2NiS6 | Nb2 Ni1 Au2 S6 | 4 | [
1,
1,
1
] | 3 | [
[
6.13454072,
-0.11503063,
-0.34526678
],
[
-3.13203865,
5.27599809,
-0.34526678
],
[
-1.47005723,
-2.52686504,
7.5800155
]
] | agm004585720 | [
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3.437123908... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
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[
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1,
1
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] | 0.000279 | 9.576052 | pbe | true | 7f2a42a670191c483b1854577fd75ade_123_Nb1Sb1Te2Au1 |
[
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1,
1
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-0.002332... | -1.091563 | 5.811085 | pbe | true | 1487f685cd4b563e7e939a839a9b5baf_166_Sr1Tc2Au1O8 |
[
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1,
1,
1
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[
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-0.000517... | 0 | -0.255155 | pbe | true | 8fb9a96486986b91a5f1b89e00d15c8d_225_Rb2Pa1Au1O6 |
[
"Au",
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1,
1,
1
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[
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[
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2.067... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
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[
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[
"Al",
"Co"
] | 2 | AB | AlCo | Al1 Co1 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
2.85270617,
0
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[
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] | agm001191781 | [
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] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Co",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0.000724 | 1.076796 | pbe | true | 853898e7bc4bc4ce18910610ab781cd2_221_Al1Co1 |
[
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1,
1,
1
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0,
0
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[
0,
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "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": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | 5.009895 | 3.831691 | pbe | true | ef91ad7b59974ea4c9374e2f7625cc98_123_Ba1B1N2O1 |
[
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"N"
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1,
1,
1
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0,
0
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[
0,
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[
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] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"I",
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] | 2023-11-16 06:57:59 | [
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[
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] | -19.497573 | [
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[
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[
0,
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[
0,
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] | 0 | 1.741294 | pbe | true | b428d67fcc1a2777ef823dfb37cddb10_123_Be1B1I2N1 |
[
"B",
"Bi",
"Rb",
"Se"
] | 5 | A2BCD | B2BiRbSe | Rb1 Bi1 B2 Se1 | 4 | [
1,
1,
1
] | 3 | [
[
4.63697885,
0,
0
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[
0,
6.01019472,
0
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[
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]
] | agm001494317 | [
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
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] | 2023-11-16 06:57:59 | [
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0.2,
0.2
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[
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[
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] | -13.746011 | [
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[
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[
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] | 0.000015 | 5.505152 | pbe | true | 7b592067b21fb97e6b2ea96459555691_123_Rb1Bi1B2Se1 |
[
"B",
"Co",
"Ir",
"Mg"
] | 20 | A5B2C2D | B2CoIr5Mg2 | Mg4 Co2 B4 Ir10 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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] | agm003224248 | [
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... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
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"Ir"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.5,
0.2
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[
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[
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] | -143.284418 | [
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... | 5.128054 | 10.264297 | pbe | true | c5f945673003d1965fdef332246e5bc8_127_Mg4Co2B4Ir10 |
[
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"H",
"Ru"
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1,
1,
1
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[
0,
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[
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] | agm001522328 | [
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[
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] | 0.001157 | 4.001391 | pbe | true | d3c2ae439a4e24a2fa8a698a0795b527_123_Cr1B2Ru1H1 |
[
"B",
"Cr",
"Mn",
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] | 5 | A2BCD | BCrMn2Tl | Mn2 Tl1 Cr1 B1 | 4 | [
1,
1,
1
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[
5.06491451,
0,
0
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[
0,
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0
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[
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"Cr",
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"Mn",
"B"
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0.2,
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0.4,
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[
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] | -25.945486 | [
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[
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] | 12.474701 | 4.550643 | pbe | true | 428830bb5d77bdd18bfe364bd3f2d513_123_Mn2Tl1Cr1B1 |
[
"B",
"Cu",
"F",
"Pt"
] | 5 | A2BCD | BCu2FPt | Cu2 B1 Pt1 F1 | 4 | [
1,
1,
1
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[
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0
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[
0,
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"B",
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[
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] | 0 | 0.301178 | pbe | true | 6e13193af75ba599cfcec95270fb6f6b_123_Cu2B1Pt1F1 |
[
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] | 20 | A5B2C2D | B2CuNi5Pt2 | Cu2 Ni10 B4 Pt4 | 4 | [
1,
1,
1
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[
2.88710845,
0,
0
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[
0,
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[
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6... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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[
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[
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0.00641978... | 0 | 13.629866 | pbe | true | 46670b84e97534883cc040abbdcd7244_127_Cu2Ni10B4Pt4 |
[
"B",
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"Li",
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] | 20 | A12B4C3D | B3Dy4LiPt12 | Li1 Dy4 B3 Pt12 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
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[
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[
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3... | [{"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": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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... | -0.000012 | 10.033544 | pbe | true | 46ed9b3645ffa27e6515bb7ad3043c63_229_Li1Dy4B3Pt12 |
[
"B",
"Er",
"Hg",
"O"
] | 20 | A6B2CD | B2ErHgO6 | Er2 Hg2 B4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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-0.58239342,
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[
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[
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] | agm004944720 | [
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[
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-0... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
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[
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[
0.00... | 0 | 6.196279 | pbe | true | 3e63d59e9d5d0fdb1231c3ec9a155b7d_15_Er2Hg2B4O12 |
[
"B",
"Fe",
"Hf",
"Re"
] | 4 | ABCD | BFeHfRe | B1 Fe1 Hf1 Re1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.979733,
2.979733
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[
2.979733,
0,
2.979733
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[
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0
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] | oqmd-2843861 | [
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[
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"Hf",
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] | 2024-11-01 00:00:00 | [
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0.25
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[
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13.34318,
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[
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] | -35.4086 | [
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[
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[
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[
0,
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] | 1.77142 | null | pbe | true | 0e6c1d3e5d40060f9fb96dbcfab688f6_216_Hf1Fe1Re1B1 |
[
"B",
"F",
"I",
"Te"
] | 5 | A2BCD | BFI2Te | B1 Te1 I2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
5.93380359,
0,
0
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[
0,
5.93380359,
0
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[
0,
0,
4.22198672
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] | agm001713720 | [
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[
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"I",
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[
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[
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] | -10.772251 | [
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[
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[
0,
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0
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[
0,
0,
0
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] | 0.000056 | 3.62603 | pbe | true | ffdbc27cf2a1bf848625a44235866e26_123_B1Te1I2F1 |
[
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"Fe",
"Ni",
"Pt"
] | 20 | A5B2C2D | B2FeNi5Pt2 | Fe2 Ni10 B4 Pt4 | 4 | [
1,
1,
1
] | 3 | [
[
3.25712033,
0,
0
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[
0,
8.15989982,
0
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[
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] | agm005131661 | [
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... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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[
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[
0.00065858,
-0.0004... | -0 | 0 | pbe | true | ec7e010c9b64431e1642f73771e68d2f_15_Li8Zn8B8O24 |
[
"B",
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"Pd",
"Rb"
] | 5 | A2BCD | B2MnPdRb | Rb1 Mn1 B2 Pd1 | 4 | [
1,
1,
1
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0,
0
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[
0,
5.30649442,
0
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[
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0,
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] | agm001531498 | [
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] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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] | -4.233088 | 3.540587 | pbe | true | 2bec41c20b64a62af465cd6784555a99_123_Rb1Mn1B2Pd1 |
[
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1,
1,
1
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0,
0
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[
0,
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0
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[
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] | agm001576355 | [
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] | 3.503543 | 2.256046 | pbe | true | 6870d8a610ef0c8d56600595b2a26f3b_123_B1Te2Mo1Pd1 |
[
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] | 16 | A5BCD | BNiO5Th | Th2 Ni2 B2 O10 | 4 | [
1,
1,
1
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[
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] | agm005064380 | [
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] | 2023-11-16 06:57:59 | [
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... | 1.93987 | -0.13029 | pbe | true | afa0b99815679f13797b6ecb3803018b_15_Th2Ni2B2O10 |
[
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1,
1,
1
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[
5.13592714,
0,
0
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[
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[
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[
0.00000254... | [{"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": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
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[
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[
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[
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0.00039474... | 0 | 1.435619 | pbe | true | a272603a8eec4385529bc9e63de23cbc_12_Sr2Pm1B2O6 |
[
"B",
"O",
"Pt",
"Tb"
] | 16 | A5BCD | BO5PtTb | Tb2 B2 Pt2 O10 | 4 | [
1,
1,
1
] | 3 | [
[
5.36141118,
-0.05229209,
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[
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[
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] | agm005063935 | [
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[
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-1... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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"O",
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] | 2023-11-16 06:57:59 | [
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[
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] | -116.350208 | [
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[
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[
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... | 0 | 0.083413 | pbe | true | 661ed38e2967d41e2ce7331364c32948_15_Tb2B2Pt2O10 |
[
"Ba",
"Be",
"S",
"Sn"
] | 5 | A2BCD | BaBe2SSn | Ba1 Be2 Sn1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
6.58883627,
0
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[
0,
0,
5.49007262
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] | agm001550144 | [
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"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": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Be",
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"Ba",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -8.184774 | [
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[
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[
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[
0,
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] | 0.162714 | 4.837186 | pbe | true | 712879d8f4e54c268f2376f6badb432f_123_Ba1Be2Sn1S1 |
[
"Ba",
"Bi",
"In",
"Se"
] | 5 | A2BCD | BaBiInSe2 | Ba1 In1 Bi1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
5.70544397,
0,
0
],
[
0,
6.40370045,
0
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[
0,
0,
5.70544397
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] | agm001491016 | [
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[
0,
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2.852721985
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"In",
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"Se",
"Ba"
] | 2023-11-16 06:57:59 | [
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0.2,
0.4
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[
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[
0,
0,
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] | -15.775207 | [
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[
0,
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[
0,
0,
0
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[
0,
0,
0
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] | 0 | 2.742902 | pbe | true | 10de836783b8137b6d755b016f0aaa30_123_Ba1In1Bi1Se2 |
[
"Ba",
"Ca",
"H",
"Sr"
] | 5 | A2BCD | BaCaHSr2 | Ba1 Sr2 Ca1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.77322196,
0
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[
0,
0,
5.97184107
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] | agm001611964 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Ca",
"Ba",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.4
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[
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1.0997865,
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[
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0,
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]
] | -11.207427 | [
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[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 3.562857 | pbe | true | 5ed3410f70e622d1934e0545e5da35a4_123_Ba1Sr2Ca1H1 |
[
"Ba",
"Ca",
"Pt",
"Sr"
] | 5 | A2BCD | BaCaPtSr2 | Ba1 Sr2 Ca1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
6.07960186,
0,
0
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[
0,
6.07960186,
0
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[
0,
0,
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] | agm001611682 | [
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[
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Ca",
"Ba",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.4
] | [
[
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0
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[
0,
1.0003753,
0
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[
0,
0,
0.9341708
]
] | -15.453753 | [
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] | [
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000001 | 4.230246 | pbe | true | 483aa4707c132eb7eab04566afa0cfa8_123_Ba1Sr2Ca1Pt1 |
[
"Ba",
"Cd",
"Na",
"Sr"
] | 5 | A2BCD | BaCdNaSr2 | Ba1 Na1 Sr2 Cd1 | 4 | [
1,
1,
1
] | 3 | [
[
6.45888009,
0,
0
],
[
0,
6.45888009,
0
],
[
0,
0,
6.63912293
]
] | agm001626259 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Na",
"Ba",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
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[
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[
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[
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[
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] | 0.000011 | 4.321548 | pbe | true | fbc15899a5923aab12dc0ec4e665c5e7_123_Ba1Na1Sr2Cd1 |
[
"Ba",
"Cd",
"O",
"Tl"
] | 12 | A6B3C2D | Ba3Cd2O6Tl | Ba3 Tl1 Cd2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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0
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[
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[
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"Cd",
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] | 2023-11-16 06:57:59 | [
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... | 0 | 1.728684 | pbe | true | 22737195eafc5746c675121d02bdcc68_164_Ba3Tl1Cd2O6 |
[
"Ba",
"Cd",
"P",
"S"
] | 5 | A2BCD | BaCdP2S | Ba1 Cd1 P2 S1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.98365092,
0
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[
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[
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"S",
"Ba",
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] | 2023-11-16 06:57:59 | [
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[
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[
0,
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[
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] | 0.013928 | 3.168231 | pbe | true | bb008a42731f1bff7e452e2e4d76f18e_123_Ba1Cd1P2S1 |
[
"Ba",
"Cl",
"I",
"Rb"
] | 5 | A2BCD | BaClI2Rb | Rb1 Ba1 I2 Cl1 | 4 | [
1,
1,
1
] | 3 | [
[
6.82143667,
0,
0
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[
0,
6.82143667,
0
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[
0,
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] | agm001627675 | [
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Ba",
"Rb",
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] | 2023-11-16 06:57:59 | [
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0.2,
0.4,
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[
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[
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] | -16.739267 | [
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[
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[
0,
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[
0,
0,
0
]
] | 0 | 0 | pbe | true | 733a925c4dd7a1912225b2b5b0395a8f_123_Rb1Ba1I2Cl1 |
[
"Ba",
"Co",
"Ge",
"In"
] | 5 | A2BCD | BaCo2GeIn | Ba1 In1 Co2 Ge1 | 4 | [
1,
1,
1
] | 3 | [
[
4.67952214,
0,
0
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[
0,
6.00468943,
0
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[
0,
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4.67952214
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] | [{"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": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Ge",
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"Co",
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] | 2023-11-16 06:57:59 | [
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0.4,
0.2,
0.2
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[
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[
0,
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] | -20.313355 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | 2.795949 | 4.702797 | pbe | true | ccef8100b71122711a89753901b3afbe_123_Ba1In1Co2Ge1 |
[
"Ba",
"Co",
"Mg",
"Nb"
] | 4 | ABCD | BaCoMgNb | Ba1 Co1 Mg1 Nb1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.541423,
3.541423
],
[
3.541423,
0,
3.541423
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[
3.541423,
3.541423,
0
]
] | oqmd-2917587 | [
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[
0,
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0
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
"Ba",
"Co",
"Mg",
"Nb"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
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0
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[
0,
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[
0,
0,
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]
] | -16.3226 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.036798 | null | pbe | true | a3b9c66250a68b1c2f0efc884b9c2f7d_216_Ba1Mg1Nb1Co1 |
[
"Ba",
"Co",
"O",
"Se"
] | 10 | A6B2CD | Ba2CoO6Se | Ba2 Co1 O6 Se1 | 4 | [
1,
1,
1
] | 3 | [
[
5.643580379,
0,
0
],
[
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4.890516617,
0
],
[
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4.621558454
]
] | oqmd-9141975 | [
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[
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Ba",
"Ba",
"Co",
"O",
"O",
"O",
"O",
"O",
"O",
"Se"
] | 2024-11-01 00:00:00 | [
0.2,
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0.6,
0.1
] | [
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0.28658863
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[
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[
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2.699,
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[
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[
0.002254,
-0.041556,... | 2.99997 | null | pbe | true | 488c297b70f97eb78dce3543ad1c073f_2_Ba2Co1Se1O6 |
[
"Ba",
"Co",
"S",
"V"
] | 12 | A8B2CD | BaCoS8V2 | Ba1 V2 Co1 S8 | 4 | [
1,
1,
1
] | 3 | [
[
5.9676604,
-0.00000525,
0
],
[
2.98383475,
5.16814288,
0
],
[
2.98383172,
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] | agm004895309 | [
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[
0,
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[
2.983828704576572,
1.7227108065535435,
4.02122294224... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Ba",
"V",
"V",
"Co",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] | [
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0
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0
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[
0,
0,
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] | -68.383409 | [
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0.014,
0.002,
0.002,
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0.002,
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[
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[
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[
0,
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[
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-0.00141555,
-0.00110... | 0.036697 | 12.444724 | pbe | true | e7ccb9d9bc794b0c0b7a5360e3fe00ff_148_Ba1V2Co1S8 |
[
"Ba",
"Cu",
"Ir",
"O"
] | 10 | A6B2CD | Ba2CuIrO6 | Ba2 Cu1 Ir1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.86664399,
-0.17622156,
0.00051106
],
[
-0.17622242,
5.86665398,
0.00050529
],
[
-2.84480702,
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4.01655386
]
] | agm002365034 | [
[
1.3888092612666578,
1.3902439694017528,
4.00544832016583
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[
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0.0005127354832813001
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[
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0.0005446685528837001
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[
1.4561670411661054,
1.456072514065188,
0.0122038428603986
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"O",
"O",
"O",
"O",
"O",
"O",
"Ir",
"Ba",
"Ba",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.1,
0.6
] | [
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[
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[
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] | -61.821929 | [
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0.181,
0.194,
0.194,
0.194,
1.272,
0.021,
0.021,
0.474
] | [
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[
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[
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[
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[
0.00100131,
0.00052... | 3.235704 | 7.263516 | pbe | true | bb1d3da160aea9eabd2b27db42ab4597_225_Ba2Cu1Ir1O6 |
[
"Ba",
"Cu",
"La",
"S"
] | 24 | A3BCD | BaCuLaS3 | Ba4 La4 Cu4 S12 | 4 | [
1,
1,
1
] | 3 | [
[
4.25868433,
0,
0
],
[
0,
11.35946379,
0
],
[
0,
0,
11.89881021
]
] | agm005222208 | [
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[
3.1940132475,
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11.805864081901811
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[
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[
1.0646710825,
9.277624857534835,
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],
[
1.0646710825,
1... | [{"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": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
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[
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1
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1,
1
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[
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... | 0 | 2.709702 | pbe | true | 3ccd41306898f2bdd2eb4b367209c1df_36_Ba4Y2Ge2Se10 |
[
"Ba",
"H",
"Mn",
"Pd"
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1,
1,
1
] | 3 | [
[
5.45561466,
0.000033,
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[
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[
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-0.... | 3.180271 | 4.953131 | pbe | true | 1f1a6599d305d08e2ca454640304a099_139_Ba2Mn1H6Pd1 |
[
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] | 40 | A3B3C3D | BiCl3O3Sr3 | Sr12 Bi4 Cl12 O12 | 4 | [
1,
1,
1
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[
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0,
0
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[
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0
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[
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-... | -0.000027 | 0 | pbe | true | 7aa0c53bb5c93899df598e26a934d5e7_62_Sr12Bi4Cl12O12 |
[
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"Hg",
"Pb",
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1,
1,
1
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0,
0
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[
0,
5.3063302,
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[
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[
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[
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[
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[
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[
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0
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] | -0 | 4.501705 | pbe | true | 5c585245a4b093c9c73e23a2babd982b_123_Ba1Hg1Rh1Pb2 |
[
"Ba",
"Ho",
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] | 20 | A6B2CD | Ba2HoMoO6 | Ba4 Ho2 Mo2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
6.10673895,
0,
0
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[
3.05336947,
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0
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[
3.05336947,
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] | agm004923911 | [
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[
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[
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[
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[
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[
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0.001... | 0.051924 | -0.244883 | pbe | true | 60fb87dd5e782c3c92fcf201337fe55a_166_Ba4Ho2Mo2O12 |
[
"Ba",
"K",
"La",
"Pd"
] | 5 | A2BCD | Ba2KLaPd | K1 Ba2 La1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
6.60271614,
0,
0
],
[
0,
6.60271614,
0
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[
0,
0,
5.69364758
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] | agm001636632 | [
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[
3.30135807,
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0,
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[
0,
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2.84682379
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] | [{"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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"K",
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"Ba",
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] | 2023-11-16 06:57:59 | [
0.4,
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0.2,
0.2
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[
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[
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] | -15.780685 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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] | 0.001517 | 5.097103 | pbe | true | d01df07e29b863d2c0a0db7e888f3e4d_123_K1Ba2La1Pd1 |
[
"Ba",
"K",
"Na",
"Pb"
] | 5 | A2BCD | BaKNa2Pb | K1 Ba1 Na2 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
6.30290529,
0,
0
],
[
0,
6.30290529,
0
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[
0,
0,
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[
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[
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Pb",
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] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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0
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[
0,
1.0564607,
0
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[
0,
0,
0.9878307
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] | -9.531383 | [
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0.000013 | 4.43424 | pbe | true | edd001a78629107a115c6761f44b1cc6_123_K1Ba1Na2Pb1 |
[
"Ba",
"La",
"Mn",
"N"
] | 14 | A4BCD | BaLaMnN4 | Ba2 La2 Mn2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
5.96497104,
0,
0.07461356
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[
0,
5.60193583,
0
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[
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[
0.16820484388129484,
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[
0.615209234481031... | [{"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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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"N",
"N",
"N",
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"N",
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] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
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[
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0
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[
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0,
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] | -109.555499 | [
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0
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[
0.00362676,
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[
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0.001... | 0 | -0.022386 | pbe | true | b74b391ce2891da232f32248b3f0a995_11_Ba2La2Mn2N8 |
[
"Ba",
"Li",
"Mg",
"Sn"
] | 5 | A2BCD | BaLi2MgSn | Ba1 Li2 Mg1 Sn1 | 4 | [
1,
1,
1
] | 3 | [
[
5.3182106,
0,
0
],
[
0,
5.3182106,
0
],
[
0,
0,
5.59782647
]
] | agm001652826 | [
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0
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Li",
"Li",
"Ba",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
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1.0404373,
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0
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[
0,
1.0404373,
0
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[
0,
0,
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] | -11.986967 | [
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0.067,
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[
0,
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.396201 | 3.265165 | pbe | true | 62f27b61a117e1495391f359973e8078_123_Ba1Li2Mg1Sn1 |
[
"Ba",
"Li",
"N",
"Ta"
] | 14 | A8B4CD | BaLiN8Ta4 | Ba1 Li1 Ta4 N8 | 4 | [
1,
1,
1
] | 3 | [
[
6.37546944,
0,
0
],
[
3.18773472,
5.52131849,
0
],
[
3.18773472,
1.8404395,
5.54323524
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] | agm004920925 | [
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[
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[
4.7294... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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"N",
"N",
"N",
"N",
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] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.07142857142857142,
0.5714285714285714,
0.2857142857142857
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[
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[
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] | -127.742101 | [
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[
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[
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0.00014888,
-0.0012896... | -0.000049 | 4.195204 | pbe | true | 6c8517da835aba3b4ef33172fede5daf_160_Ba1Li1Ta4N8 |
[
"Ba",
"Lu",
"O",
"Re"
] | 10 | A6B2CD | Ba2LuO6Re | Ba2 Lu1 O6 Re1 | 4 | [
1,
1,
1
] | 3 | [
[
-2.9353931,
2.9353931,
4.160073933
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[
2.9353931,
-2.9353931,
4.160073933
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[
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2.9353931,
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]
] | oqmd-8874781 | [
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1.8410570069451911e-16,
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Ba",
"Ba",
"Lu",
"O",
"O",
"O",
"O",
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"O",
"Re"
] | 2024-11-01 00:00:00 | [
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0.6,
0.1
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0
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[
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[
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36.75013346
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0.036,
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1.475
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[
-0.031707,
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[
0.009452,
0.0... | 2.00041 | null | pbe | true | f8f0fe304e8b69486509d600c68aa7d5_87_Ba2Lu1Re1O6 |
[
"Ba",
"Mg",
"O",
"P"
] | 5 | A2BCD | BaMgOP2 | Ba1 Mg1 P2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.38876055,
0,
0
],
[
0,
5.38876055,
0
],
[
0,
0,
3.83051436
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] | agm001761554 | [
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[
0,
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"Mg",
"Ba",
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] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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[
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0
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[
0,
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] | -21.3737 | [
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0,
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[
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[
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[
0,
0,
0
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[
0,
0,
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] | 0.000212 | 4.885288 | pbe | true | 4c012f6c241f34cc730405a21d897622_123_Ba1Mg1P2O1 |
[
"Ba",
"Mn",
"Pb",
"Pt"
] | 5 | A2BCD | BaMnPbPt2 | Ba1 Mn1 Pt2 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.45777925,
0,
0
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[
0,
5.50910266,
0
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[
0,
0,
5.45777925
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] | agm001499325 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Pb",
"Mn",
"Ba",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
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[
0,
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[
0,
0,
4.6425867
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] | -19.982623 | [
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[
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[
0,
0,
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[
0,
0,
0
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] | 4.850788 | 4.714692 | pbe | true | 8458b3d343aecbbf614cc6c4cd8faf78_123_Ba1Mn1Pt2Pb1 |
[
"Ba",
"Mo",
"O",
"Sb"
] | 12 | A8B2CD | BaMo2O8Sb | Ba1 Sb1 Mo2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.95771366,
0.00000222,
0
],
[
-2.97885875,
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0
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[
0,
0,
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[
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Ba",
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"O",
"O",
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"O"
] | 2023-11-16 06:57:59 | [
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[
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[
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... | 1.000158 | 4.203889 | pbe | true | 219b97f49ab506854df6b9b361d0e970_147_Ba1Sb1Mo2O8 |
[
"Ba",
"N",
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"Sr"
] | 5 | A2BCD | BaNO2Sr | Ba1 Sr1 N1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
4.7045702,
0,
0
],
[
0,
4.7045702,
0
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[
0,
0,
4.69009578
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] | agm001751418 | [
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[
0,
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sr",
"Ba",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
0
]
] | 1.360299 | 3.444334 | pbe | true | 17e715bec6cd5b8185fe4e656b6f166c_123_Ba1Sr1N1O2 |
[
"Ba",
"Na",
"O",
"U"
] | 15 | A9B3C2D | Ba3NaO9U2 | Ba3 Na1 U2 O9 | 4 | [
1,
1,
1
] | 3 | [
[
6.19337366,
0,
0
],
[
-3.09668683,
5.36361893,
0
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[
0,
0,
7.64540245
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] | agm004673458 | [
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[
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[
3.... | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
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"U",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.06666666666666667,
0.6,
0.13333333333333333
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0
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[
0,
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0
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[
0,
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[
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[
0,
-0.00030187,
-0.00274388
],... | 1.000008 | 7.28422 | pbe | true | 9e757259223b0213cecfaa217bdf6c5a_164_Ba3Na1U2O9 |
[
"Ba",
"Np",
"S",
"V"
] | 10 | A6B2CD | Ba2NpS6V | Ba2 Np1 V1 S6 | 4 | [
1,
1,
1
] | 3 | [
[
7.06092979,
0.00027001,
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[
0.00025915,
6.96778231,
0.00049175
],
[
-3.26688523,
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5.12518552
]
] | agm004939279 | [
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[
3.530464895,
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[
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3.4... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Ba",
"Ba",
"Np",
"V",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
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0.04413679
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[
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[
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] | -65.803286 | [
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2.779,
1.528,
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[
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[
-0.00140512,
-0.0013... | 4 | 3.975517 | pbe | true | f30e3338be3d3b7205fe80b806aec25d_12_Ba2Np1V1S6 |
[
"Ba",
"O",
"Os",
"Sc"
] | 12 | A8B2CD | BaO8OsSc2 | Ba1 Sc2 Os1 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.1016672,
0.46334635,
0.32686864
],
[
0.48737033,
5.10035241,
0.32064596
],
[
0.46143786,
0.4705614,
7.20265794
]
] | agm004902890 | [
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[
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[
0,
0,
0
],
[
1.5623843044835437,
4.281623332536476,
1.6487164592983379
]... | [{"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": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Ba",
"Sc",
"Sc",
"Os",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.6666666666666666,
0.08333333333333333,
0.16666666666666666
] | [
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[
0.12586562,
1.0689586,
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],
[
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0.8519755
]
] | -92.014471 | [
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0,
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0,
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0,
0
] | [
[
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[
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[
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[
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[
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0.0016... | 0 | -0.166431 | pbe | true | f7ba98764d34a1fb9b005a97a60743ad_2_Ba1Sc2Os1O8 |
[
"Ba",
"O",
"Pu",
"Tm"
] | 10 | A6B2CD | Ba2O6PuTm | Ba2 Tm1 Pu1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.11179233,
-0.00000102,
0
],
[
0.00000102,
6.11179233,
0
],
[
-3.05589667,
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4.37471554
]
] | agm002303288 | [
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0
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0
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[
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0
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... | [{"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": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"Ba",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.1,
0.1
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[
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[
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[
... | 3.000001 | 9.987734 | pbe | true | b824d7054061eb5f35cfa0cac6fda23b_87_Ba2Tm1Pu1O6 |
[
"Ba",
"O",
"Re",
"Sc"
] | 20 | A6B2CD | Ba2O6ReSc | Ba4 Sc2 Re2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.96462461,
5.13488044,
0
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[
2.96462461,
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] | agm004923458 | [
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[
... | [{"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": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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[
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-0.001831... | 3.979632 | 8.088697 | pbe | true | 4a2f82f45b554ae997537855eb9311d6_166_Ba4Sc2Re2O12 |
[
"Ba",
"O",
"Sn",
"Tm"
] | 15 | A9B3C2D | Ba3O9Sn2Tm | Ba3 Tm1 Sn2 O9 | 4 | [
1,
1,
1
] | 3 | [
[
6.01699497,
0,
0
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[
-3.00849749,
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0
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[
0,
0,
7.37933971
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] | agm004672540 | [
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[
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
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"Sn",
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"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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... | 0.277028 | 11.273507 | pbe | true | 301425f34583e70f43a094df1fb73a5a_164_Ba3Tm1Sn2O9 |
[
"Ba",
"Sb",
"Si",
"Ti"
] | 5 | A2BCD | BaSbSi2Ti | Ba1 Ti1 Si2 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.39686675,
0,
0
],
[
0,
5.20353207,
0
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[
0,
0,
5.39686675
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] | agm001463843 | [
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[
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Sb",
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"Si",
"Ba",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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[
0,
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0
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[
0,
0,
1.7415277
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] | -21.765679 | [
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0.055,
1.383
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.737284 | 4.872251 | pbe | true | 08881391d9b45c1e438054c18d8a607a_123_Ba1Ti1Si2Sb1 |
[
"Be",
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"Mg",
"Pd"
] | 5 | A2BCD | Be2BiMgPd | Mg1 Be2 Bi1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.70463609,
0,
0
],
[
0,
5.28698012,
0
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[
0,
0,
4.70463609
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] | agm001450979 | [
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[
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[
0,
0,
0
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[
0,
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Be",
"Be",
"Mg",
"Bi",
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] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
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0
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[
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0.8473249,
0
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[
0,
0,
1.1884786
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] | -13.289436 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0 | 3.232814 | pbe | true | a8d9f733955d20b73fca7b6717bf1ea9_123_Mg1Be2Bi1Pd1 |
[
"Be",
"C",
"Ni",
"U"
] | 8 | ABCD | BeCNiU | U2 Be2 Ni2 C2 | 4 | [
1,
1,
1
] | 3 | [
[
3.53540484,
0,
0
],
[
0,
3.53540484,
0
],
[
0,
0,
7.87107137
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] | agm005209610 | [
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[
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[
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3.935535685
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[
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[
... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"U",
"U",
"Be",
"Be",
"Ni",
"Ni",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
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[
0,
-0.06112434,
0
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[
0,
0,
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] | -61.487683 | [
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0,
0,
-0.002,
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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[
0,
0,
0.00147413
]
] | 0.083916 | 10.083452 | pbe | true | 1c4fde4a7a4eec01845d9c7ead6efd58_129_U2Be2Ni2C2 |
[
"Be",
"Ce",
"Mg",
"Si"
] | 10 | A4B3C2D | Be4Ce2MgSi3 | Ce2 Mg1 Be4 Si3 | 4 | [
1,
1,
1
] | 3 | [
[
4.00189935,
0,
0
],
[
0,
4.00189935,
0
],
[
0,
0,
9.7551036
]
] | agm004522677 | [
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2.000949675,
0,
2.293101864879804
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[
0,
2.000949675,
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[
2.000949675,
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[
0,
0,
0
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[
2.000949675,
0,
6.28679064973212
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[
0,
2.00... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ce",
"Ce",
"Mg",
"Be",
"Be",
"Be",
"Be",
"Si",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.1,
0.3
] | [
[
1.728923,
0,
0
],
[
0,
1.728923,
0
],
[
0,
0,
1.8438268
]
] | -47.676038 | [
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0.527,
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0,
0.005,
0.005,
0.005,
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] | [
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[
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[
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[
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[
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[
0,
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[
0,
0,
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[
0,
0,
0.00441049
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[
0,... | 1.30685 | 10.825816 | pbe | true | 99d2f3519c40bb7452b426ec1a39e3e1_115_Ce2Mg1Be4Si3 |
[
"Be",
"Cl",
"Ga",
"V"
] | 5 | A2BCD | BeCl2GaV | Be1 V1 Ga1 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
4.16278207,
0,
0
],
[
0,
5.47119226,
0
],
[
0,
0,
4.16278207
]
] | agm001504167 | [
[
0,
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[
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[
2.081391035,
0,
0
],
[
2.081391035,
2.73559613,
2.081391035
],
[
0,
2.73559613,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Be",
"Cl",
"Cl",
"Ga",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
3.1254816,
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0
],
[
0,
2.6959534,
0
],
[
0,
0,
3.1254816
]
] | -17.332038 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000034 | 4.206646 | pbe | true | d8c7532b8da170d2e150b16056d8fccc_123_Be1V1Ga1Cl2 |
[
"Be",
"Co",
"Fe",
"W"
] | 4 | ABCD | BeCoFeW | Be1 Fe1 Co1 W1 | 4 | [
1,
1,
1
] | 3 | [
[
4.01437817,
0,
0
],
[
2.00718909,
3.47655348,
0
],
[
2.00718909,
1.15885116,
3.27772605
]
] | agm001391102 | [
[
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2.4582945375
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[
0,
0,
0
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[
4.014378174999999,
2.31770232,
1.638863025
],
[
2.0071890874999996,
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0.8194315125
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] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Be",
"Co",
"Fe",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
],
[
0,
6.0039234,
0
],
[
0,
0,
6.0039234
]
] | -32.455198 | [
-0.006,
0.58,
0.469,
-0.036
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.978308 | 2.546518 | pbe | true | 8c14f2f916e5764c0068d4b8276d1f4a_216_Be1Fe1Co1W1 |
[
"Be",
"Co",
"H",
"Na"
] | 10 | A6B2CD | BeCoH6Na2 | Na2 Be1 Co1 H6 | 4 | [
1,
1,
1
] | 3 | [
[
4.17791469,
0,
0
],
[
0,
4.98192966,
0
],
[
0,
-2.49096483,
4.31447765
]
] | agm004965209 | [
[
0.9308873136134943,
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2.8763184477149255
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[
3.2470273763865056,
2.4909648549096484,
1.4381592022850744
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[
0,
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0
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[
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2.4909648469040702e-8,
1.2514683890770073
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[
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"Co",
"H",
"H",
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"H",
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] | 2023-11-16 06:57:59 | [
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[
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[
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... | 0.000184 | 1.963339 | pbe | true | 76250da4c5e886119840a259d5f53d24_164_Na2Be1Co1H6 |
[
"Be",
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"Np",
"O"
] | 18 | A6BCD | BeCoNpO6 | Np2 Be2 Co2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.59320856,
0
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[
0,
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] | agm005081555 | [
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0.0287557907392... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
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... | -0.000001 | -0.480642 | pbe | true | bc15b9dfdd6be4ffe3a9b33ddf65af2e_102_Np2Be2Co2O12 |
[
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] | 5 | A2BCD | Be2CrGeRh | Be2 Cr1 Ge1 Rh1 | 4 | [
1,
1,
1
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[
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0,
0
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[
0,
4.6104386,
0
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[
0,
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] | agm001466536 | [
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"Cr",
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[
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[
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[
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] | 0.175873 | 5.992045 | pbe | true | 93342f2c71d954ac727ae87d5590865c_123_Be2Cr1Ge1Rh1 |
[
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1,
1,
1
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0,
0
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[
0,
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0
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[
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"Y",
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[
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[
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] | -27.672235 | [
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[
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] | 7.806142 | 2.484567 | pbe | true | 21af342427deab9dedd5031b96131d97_123_Y1Be1Cr2H1 |
[
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1,
1,
1
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[
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[
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[
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4... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
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[
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-0.0002153... | 1.993622 | -0.053633 | pbe | true | 8b4eac9746fcae4bd4eae64ddc0eda29_11_Rb2Be2Cr2O8 |
[
"Be",
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] | 5 | A2BCD | BeCrPtSe2 | Be1 Cr1 Pt1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.2830958,
0
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[
0,
0,
4.393787
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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0.4
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[
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[
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] | -23.320954 | [
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[
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[
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] | 3.247073 | 3.361685 | pbe | true | c958841029cfa103d1b1c5c7e6953211_123_Be1Cr1Pt1Se2 |
[
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] | 20 | A5B2C2D | Be2Cu5Li2Zn | Li4 Be4 Zn2 Cu10 | 4 | [
1,
1,
1
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[
3.27219274,
0,
0
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[
0,
8.67703448,
0
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[
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[
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... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
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... | 0.000014 | 6.180238 | pbe | true | 41840115fdb950e2b39201075bfc3f86_127_Li4Be4Zn2Cu10 |
[
"Be",
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"Zr"
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1,
1,
1
] | 3 | [
[
3.98134589,
0,
0
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[
0,
4.82323977,
0
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[
0,
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3.98134589
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Be",
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[
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[
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] | -27.559607 | [
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[
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[
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[
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0
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] | 0 | 3.974736 | pbe | true | 0eb8528e7da1e2eb6829e51f7ce54d0a_123_Zr1Be2Cu1Os1 |
[
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"Pr"
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1,
1,
1
] | 3 | [
[
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0,
0
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[
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0
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[
0,
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7.14399718
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] | agm004678352 | [
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[
3.3436397201030634,
1.93045125069... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"Pd",
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] | 2023-11-16 06:57:59 | [
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0.6,
0.2
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[
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[
0,
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] | -80.808673 | [
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[
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... | -0 | 5.351116 | pbe | true | 864a74d36f967fe8fbb4bfef30bd8d1d_164_Pr3Be2Cu1Pd9 |
[
"Be",
"Cu",
"Pt",
"Tb"
] | 9 | A5B2CD | Be2CuPt5Tb | Tb1 Be2 Cu1 Pt5 | 4 | [
1,
1,
1
] | 3 | [
[
4.3631543,
0,
0
],
[
0,
4.3631543,
0
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[
0,
0,
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] | agm005169275 | [
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[
0,
2.18157715,
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[
2.18157715,
0,
1.5302790483681032
],
[
0,
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Tb",
"Be",
"Be",
"Cu",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111
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0
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[
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0
],
[
0,
0,
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] | -51.62277 | [
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0,
0,
0,
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[
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[
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[
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[
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[
0,
0,
-0.00275296
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[
0,
0,
0
]
] | 0.000004 | 2.45873 | pbe | true | d36061cc68f283c3ab9a5d1577236771_123_Tb1Be2Cu1Pt5 |
[
"Be",
"Cu",
"Th",
"Y"
] | 4 | ABCD | BeCuThY | Y1 Th1 Be1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.96581824,
0,
0
],
[
2.48290912,
4.30052475,
0
],
[
2.48290912,
1.43350825,
4.05457362
]
] | agm001316824 | [
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[
0,
0,
0
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[
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Be",
"Cu",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
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0
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[
0,
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0
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[
0,
0,
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] | -21.537191 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.00238 | 4.853392 | pbe | true | 6999bab0c53ca0d3e1dea2a0fca1fa23_216_Y1Th1Be1Cu1 |