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
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class | entalpic_fingerprint stringlengths 37 62 ⌀ |
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[
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1,
1
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[
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[
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1
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[
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[
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[
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1
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[
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1
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[
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0.00261... | -0.000075 | 0 | pbe | true | 7769390934589983f9dd9d431544a8e6_4_Zn16B8H6O30F2 |
[
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[
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[
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[
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[
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[
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[
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[
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[
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] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Na"
] | 2023-11-16 06:57:59 | [
1
] | [
[
-0.04944837,
0,
0
],
[
0,
-0.04944837,
0
],
[
0,
0,
-0.04944837
]
] | -1.948308 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000025 | 1.062845 | pbe | true | e127937464468c8530ff7f0a1e9e8407_227_Na2 |
[
"Ag",
"C"
] | 3 | A2B | AgC2 | Ag1 C2 | 2 | [
1,
1,
1
] | 3 | [
[
2.5052856,
0,
0
],
[
0,
2.5052856,
0
],
[
0,
0,
5.04155017
]
] | agm003818306 | [
[
0,
1.2526428,
2.520775085
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[
1.2526428,
0,
2.520775085
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[
0,
0,
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] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"C",
"C",
"Ag"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.03854495,
0,
0
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[
0,
0.03854495,
0
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[
0,
0,
0.6805842
]
] | -14.503425 | [
0,
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0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.143394 | pbe | true | 70b276618877f435b785ece6f75feabc_123_Ag1C2 |
[
"Ag",
"Cr"
] | 8 | A3B | Ag3Cr | Cr2 Ag6 | 2 | [
1,
1,
1
] | 3 | [
[
4.77175385,
0.00000463,
2.8e-7
],
[
-0.00000505,
5.83801145,
-0.00003953
],
[
0.00000223,
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]
] | agm002145264 | [
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1.1929366025930916,
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[
3.5788153817565704,
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[
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[
3.5788133517675003,
1.4687485147345267,
0.8477583980756062
]... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Cr",
"Cr",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
3.2325034,
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-0.01561488
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[
0.0536081,
5.960684,
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],
[
-0.01561491,
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6.66237
]
] | -34.143818 | [
3.764,
3.764,
0.041,
0.041,
0.041,
0.041,
0.041,
0.041
] | [
[
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[
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[
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[
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[
-0.00043634,
-0.00019638,
0.0012517
],
[
-0.00064332,
0.00657501,... | 8.534312 | 3.17834 | pbe | true | f8b2b4f87168d6cc40ca4914723d0758_194_Cr2Ag6 |
[
"Ag",
"Cu"
] | 18 | A5B4 | Ag5Cu4 | Cu8 Ag10 | 2 | [
1,
1,
1
] | 3 | [
[
7.76509742,
0,
0
],
[
3.88254871,
6.72477163,
0
],
[
0,
0,
5.37905476
]
] | agm005525521 | [
[
0,
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0
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[
0,
0,
2.68952738
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[
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[
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[
2.697464001816473,
0,
1.34476369
],
[
5.231280710908236,
4.388699278139966,
4.... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Cu",
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"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.4444444444444444
] | [
[
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0,
0
],
[
0,
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0
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[
0,
0,
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] | -58.170889 | [
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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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[
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[
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0,
... | 0 | 6.665042 | pbe | true | c0f88fd1d2c7e3d3f9830a83a4266d65_193_Cu8Ag10 |
[
"Bi",
"Th"
] | 3 | A2B | Bi2Th | Th1 Bi2 | 2 | [
1,
1,
1
] | 3 | [
[
4.23244593,
-0.00075514,
-0.0010665
],
[
-0.00075514,
4.23244593,
-0.0010665
],
[
-2.11786327,
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5.23632895
]
] | agm001851152 | [
[
0.0010926195529895257,
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1.654085324831072
],
[
2.112734900447011,
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3.580110625168928
],
[
2.115845395,
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-0.0010665
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Th"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
-0.00868024,
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[
0.0650126,
-0.00868024,
-0.05047516
],
[
-0.05047513,
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]
] | -16.430242 | [
0,
0,
0
] | [
[
0.00174518,
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0.00048458
],
[
-0.00174518,
-0.00174518,
-0.00048458
],
[
0,
0,
0
]
] | -0.00003 | 2.39305 | pbe | true | 33a460b5d5e875fbed322f33c18517ae_139_Th1Bi2 |
[
"Ag",
"Ir"
] | 4 | A3B | AgIr3 | Ag1 Ir3 | 2 | [
1,
1,
1
] | 3 | [
[
2.7541943,
0,
0
],
[
-1.37709715,
2.38520223,
0
],
[
0,
0,
9.31097551
]
] | agm003934143 | [
[
0,
0,
4.655487755
],
[
-1.3770971616926528e-8,
1.5901348279506742,
2.456540553315218
],
[
-1.3770971616926528e-8,
1.5901348279506742,
6.854434956684782
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ir",
"Ir",
"Ir",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
6.8490443,
0,
0
],
[
0,
6.8490443,
0
],
[
0,
0,
6.798122
]
] | -28.56811 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
-0.00542306
],
[
0,
0,
0.00542306
],
[
0,
0,
0
]
] | 0.000012 | 4.045215 | pbe | true | 8ef1ed0b41a3e55973f676f968a8eeb0_187_Ag1Ir3 |
[
"Ag",
"Mg"
] | 2 | AB | AgMg | Ag1 Mg1 | 2 | [
1,
1,
1
] | 3 | [
[
3.316880501,
0,
0
],
[
0,
3.316880501,
0
],
[
0,
0,
3.316880501
]
] | oqmd-9395740 | [
[
0,
0,
0
],
[
1.65844,
1.65844,
1.65844
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ag",
"Mg"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
10.50950102,
0,
0
],
[
0,
10.50950102,
0
],
[
0,
0,
10.50950102
]
] | -4.88054 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | true | 4c6cc2ad7c4257aa65fdaaa62d3e28eb_221_Mg1Ag1 |
[
"Ag",
"Li"
] | 6 | A2B | AgLi2 | Li4 Ag2 | 2 | [
1,
1,
1
] | 3 | [
[
4.58938538,
0,
0
],
[
-2.29469269,
3.97452433,
0
],
[
0,
0,
5.51486003
]
] | agm003203334 | [
[
-2.2946927095917472e-8,
2.649682899915081,
1.3787150075
],
[
2.2946927129469272,
1.3248414300849187,
4.1361450225
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[
0,
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[
0,
0,
2.757430015
],
[
-2.2946927095917472e-8,
2.649682899915081,
4.1361450225
],
[
2.294692712946... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
3.8050804,
0,
0
],
[
0,
3.8050804,
0
],
[
0,
0,
2.7162645
]
] | -14.278693 | [
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,
0,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000022 | 2.003362 | pbe | true | bf2dd4d8d7351131269193d8755d8f5d_194_Li4Ag2 |
[
"Ag",
"Mn"
] | 4 | A3B | Ag3Mn | Mn1 Ag3 | 2 | [
1,
1,
1
] | 3 | [
[
6.2296226,
0,
0.01783403
],
[
0,
4.69734838,
0
],
[
-7.79329812,
0,
2.35192013
]
] | agm003833741 | [
[
-1.5209853195935685,
0,
2.354154312415445
],
[
3.0721210995935686,
0,
0.024516862584555
],
[
4.67221695,
2.34867419,
0.0133755225
],
[
1.55740565,
2.34867419,
0.0044585075
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Ag",
"Mn"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
3.2425215,
0,
-2.231444
],
[
0,
10.596237,
0
],
[
-2.2314441,
0,
3.3602087
]
] | -16.808164 | [
0.02,
0.02,
0.015,
3.879
] | [
[
0.00945512,
0,
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],
[
-0.00945512,
0,
0.00125601
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.116077 | 2.485826 | pbe | true | 09817eccacb3eed441b8259c6c0f9566_10_Mn1Ag3 |
[
"Ag",
"Pd"
] | 4 | AB | AgPd | Ag2 Pd2 | 2 | [
1,
1,
1
] | 3 | [
[
2.85927968,
1.4e-7,
2.1e-7
],
[
2.4e-7,
3.98475929,
0.55412148
],
[
3.8e-7,
-0.79279194,
5.70101896
]
] | agm001417020 | [
[
0.7148211881951735,
2.6868538851212183,
2.5854510034305673
],
[
2.1444591118048266,
0.5051136048787812,
3.6696896465694326
],
[
0.7148200876644923,
2.2984853242783423,
5.378137883271426
],
[
2.144460212335508,
0.8934821657216578,
0.8770027667285737
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Pd",
"Pd",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
6.2208548,
6.2e-7,
8.9e-7
],
[
6.2e-7,
5.933229,
0.0162476
],
[
8.9e-7,
0.0162476,
5.8185983
]
] | -16.218603 | [
0,
0,
0,
0
] | [
[
0,
-0.00014166,
0.00101866
],
[
0,
0.00014166,
-0.00101866
],
[
0,
0.00034363,
-0.00247109
],
[
0,
-0.00034363,
0.00247109
]
] | -0 | 3.822609 | pbe | true | 1f04eb0e0ff2f7ec1099fc092b993c70_59_Ag2Pd2 |
[
"Ag",
"Te"
] | 4 | A3B | AgTe3 | Ag1 Te3 | 2 | [
1,
1,
1
] | 3 | [
[
5.51059877,
0,
0
],
[
0,
5.51059877,
0
],
[
0,
0,
5.51059877
]
] | agm003810484 | [
[
2.755299385,
0,
0
],
[
0,
2.755299385,
0
],
[
0,
0,
2.755299385
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Te",
"Te",
"Te",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.48491982,
0,
0
],
[
0,
0.48491982,
0
],
[
0,
0,
0.48491982
]
] | -9.742312 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000392 | 6.524332 | pbe | true | cfa7dc8aa556edeeb52d03b2c46a3dd9_221_Ag1Te3 |
[
"Al",
"Bi"
] | 5 | A4B | AlBi4 | Al1 Bi4 | 2 | [
1,
1,
1
] | 3 | [
[
5.28442794,
-4e-8,
0
],
[
-2.8e-7,
6.71197192,
0
],
[
0,
0,
19.43672849
]
] | agm2000128315 | [
[
2.6422140594514762,
0.3892244126125928,
9.718364439367287
],
[
2.642213739575596,
5.523579013324055,
11.936728408690488
],
[
2.6422137395755985,
5.523578946204337,
7.499999886942226
],
[
2.6422138313328305,
3.324036215343889,
9.718364245
],
[
5.2... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
-0.00136833,
0,
0
],
[
0,
0.00547243,
0
],
[
0,
0,
-0.04388374
]
] | -16.989163 | [
0,
0,
0,
0,
0
] | [
[
0,
-0.00585719,
0
],
[
0,
0.00139002,
-0.00291388
],
[
0,
0.00139002,
0.00291388
],
[
0,
0.00735233,
0
],
[
0,
-0.00427518,
0
]
] | -0 | 3.775399 | pbe | true | 4e9aac1c80473ee7d42c8f4398029971_25_Al1Bi4 |
[
"Al",
"Ga"
] | 14 | A5B2 | Al2Ga5 | Al4 Ga10 | 2 | [
1,
1,
1
] | 3 | [
[
4.3026468,
0,
0
],
[
-2.1513234,
5.82874101,
-0.2695748
],
[
0,
0.30766122,
10.28713187
]
] | agm005531745 | [
[
2.619649680831012,
1.0021588441459686,
6.263502864053765
],
[
0.46832628083101197,
5.288073995854031,
8.897620140946234
],
[
-0.46832628083101185,
5.134243385854031,
3.7540542059462343
],
[
1.682997119168988,
0.8483282341459686,
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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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0.0006... | 0.000021 | 4.09126 | pbe | true | c98192d91a07552909cd250813b2eb37_12_Al2Os4 |
[
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-0.... | 0 | 3.92682 | pbe | true | 1ea6f2bbbd1cb542936c416566af60c3_72_Al4Pd10 |
[
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... | 5.250022 | 11.812475 | pbe | true | d10fa685b3a89bf05001535ffbb55938_139_Pu1Al12 |
[
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[
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[
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[
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[
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1
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[
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1,
1
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] | 0.000001 | 1.90395 | pbe | true | d989855eb394a3ef3cc0eacbaf7cc978_87_Al4Tl1 |
[
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1,
1
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] | -0.000003 | 3.07099 | pbe | true | c8f81522b7c5794cd982c474f8522597_74_Zr2Al2 |
[
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1,
1,
1
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0,
0
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[
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0.84277000... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
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... | 0.02881 | null | pbe | true | 45d1fc3e619a87fede03b4239d1876e0_194_Zr8Al4 |
[
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1,
1
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0... | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
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] | -0.000007 | 2.78564 | pbe | true | 81578998ab12c25613624b9ab7599681_139_As4Au1 |
[
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1,
1,
1
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[
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0,
0
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[
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[
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[
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] | -0.000004 | 1.923627 | pbe | true | 0f1d9a4aa1e93fac4fd61e9a53b739ff_183_Bi2As2 |
[
"As",
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1,
1,
1
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[
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0
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[
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"As",
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0.5,
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] | 1.337764 | 2.317342 | pbe | true | b65d23616e40cacddb5b536834a8f6c4_47_Fe1As1 |
[
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"In"
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1,
1,
1
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0
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[
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"As",
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] | 0 | 2.614532 | pbe | true | 1efe82dc9267cef8dcaa90d07259fcfb_221_In1As3 |
[
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1
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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 | 2.485318 | pbe | true | 0e9eecf17e871365101ef0df326fd7c4_205_Au8Se4 |
[
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