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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Bi",
"Hg",
"I",
"Sb"
] | 5 | A2BCD | BiHgI2Sb | Hg1 Bi1 Sb1 I2 | 4 | [
1,
1,
1
] | 3 | [
[
6.23977898,
0,
0
],
[
0,
6.23977898,
0
],
[
0,
0,
6.12858268
]
] | agm001711344 | [
[
0,
3.11988949,
0
],
[
3.11988949,
0,
0
],
[
0,
0,
3.06429134
],
[
0,
0,
0
],
[
3.11988949,
3.11988949,
3.06429134
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sb", "attached"... | [
"I",
"I",
"Sb",
"Bi",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.4624286,
0,
0
],
[
0,
0.4624286,
0
],
[
0,
0,
0.5365645
]
] | -10.449548 | [
0.056,
0.056,
0.644,
-0.087,
0.029
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.775061 | 0.943057 | pbe | true | 7938250c9a98751acc23e1736d5dad8a_123_Hg1Bi1Sb1I2 |
[
"Bi",
"Hg",
"Os",
"V"
] | 5 | A2BCD | BiHgOsV2 | V2 Hg1 Bi1 Os1 | 4 | [
1,
1,
1
] | 3 | [
[
4.87767292,
0,
0
],
[
0,
5.14794469,
0
],
[
0,
0,
4.87767292
]
] | agm001529675 | [
[
0,
0,
2.43883646
],
[
2.43883646,
0,
0
],
[
0,
0,
0
],
[
0,
2.573972345,
0
],
[
2.43883646,
2.573972345,
2.43883646
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Os", "attached"... | [
"V",
"V",
"Os",
"Bi",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
4.0871854,
0,
0
],
[
0,
3.1533954,
0
],
[
0,
0,
4.0871854
]
] | -28.77812 | [
1.892,
2.662,
-0.305,
-0.088,
-0.01
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.034628 | 4.57017 | pbe | true | 902456eb08070c9ff3b93d87f577c36c_123_V2Hg1Bi1Os1 |
[
"Bi",
"I",
"O",
"Rb"
] | 5 | A2BCD | BiI2ORb | Rb1 Bi1 I2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
6.46058811,
0,
0
],
[
0,
6.46058811,
0
],
[
0,
0,
4.41503831
]
] | agm001708695 | [
[
0,
3.230294055,
0
],
[
3.230294055,
0,
0
],
[
0,
0,
2.207519155
],
[
0,
0,
0
],
[
3.230294055,
3.230294055,
2.207519155
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Bi", "attached": ... | [
"I",
"I",
"O",
"Bi",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.2287468,
0,
0
],
[
0,
0.2287468,
0
],
[
0,
0,
0.16606481
]
] | -17.408228 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.47628 | pbe | true | 78dfc9434e907436642ac010a2b34273_123_Rb1Bi1I2O1 |
[
"Bi",
"In",
"Ir",
"Pm"
] | 4 | ABCD | BiInIrPm | Pm1 In1 Bi1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
5.12644395,
0,
0
],
[
2.56322197,
4.43963069,
0
],
[
2.56322197,
1.4798769,
4.18572395
]
] | agm001385408 | [
[
5.126443945,
2.959753795,
2.092861975
],
[
0,
0,
0
],
[
7.689665917499999,
4.4396306925,
3.1392929625
],
[
2.5632219725,
1.4798768975,
1.0464309875
]
] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Bi", "attached"... | [
"Ir",
"In",
"Bi",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.4047058,
0,
0
],
[
0,
2.4047058,
0
],
[
0,
0,
2.4047058
]
] | -21.047292 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 0.431962 | pbe | true | 278ba86dd630a67c5898e09af20d77e3_216_Pm1In1Bi1Ir1 |
[
"Bi",
"In",
"Sn",
"Sr"
] | 4 | ABCD | BiInSnSr | Sr1 In1 Sn1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
5.65092021,
0,
0
],
[
2.82546011,
4.89384046,
0
],
[
2.82546011,
1.63128015,
4.61395703
]
] | agm001338083 | [
[
8.476380322499999,
4.8938404575,
3.4604677725
],
[
5.650920215,
3.262560305,
2.306978515
],
[
0,
0,
0
],
[
2.8254601075,
1.6312801525,
1.1534892575
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Bi", "attached"... | [
"Sr",
"In",
"Bi",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.1861422,
0,
0
],
[
0,
2.1861422,
0
],
[
0,
0,
2.1861422
]
] | -13.272419 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000018 | 3.738612 | pbe | true | 5a10ca55d49eddf157861b63060c2b8b_216_Sr1In1Sn1Bi1 |
[
"Bi",
"K",
"Mg",
"Rb"
] | 5 | A2BCD | BiK2MgRb | K2 Rb1 Mg1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
7.01522425,
0,
0
],
[
0,
7.01522425,
0
],
[
0,
0,
5.7987829
]
] | agm001638967 | [
[
0,
0,
2.89939145
],
[
0,
3.507612125,
0
],
[
3.507612125,
0,
0
],
[
0,
0,
0
],
[
3.507612125,
3.507612125,
2.89939145
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Mg", "attached": ... | [
"Mg",
"K",
"K",
"Bi",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.4726072,
0,
0
],
[
0,
0.4726072,
0
],
[
0,
0,
0.39461258
]
] | -9.014383 | [
0.003,
0.005,
0.005,
0.028,
0.012
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.323277 | 3.704749 | pbe | true | 28215e8f3d6b7fe4c1a808d1a8ee8dde_123_K2Rb1Mg1Bi1 |
[
"Bi",
"Li",
"N",
"Te"
] | 5 | A2BCD | BiLiN2Te | Li1 Bi1 Te1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.47093863,
0,
0
],
[
0,
4.47093863,
0
],
[
0,
0,
6.20430732
]
] | agm001738328 | [
[
0,
0,
3.10215366
],
[
2.235469315,
2.235469315,
3.10215366
],
[
0,
0,
0
],
[
0,
2.235469315,
0
],
[
2.235469315,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Te", "attached"... | [
"Te",
"Li",
"Bi",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.38640696,
0,
0
],
[
0,
0.38640696,
0
],
[
0,
0,
0.34146094
]
] | -19.577051 | [
0.21,
0.001,
-0.073,
0.874,
0.874
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.879803 | 3.615863 | pbe | true | e7887df3b2c124795b58b8732d7ef4e7_123_Li1Bi1Te1N2 |
[
"Bi",
"Li",
"Nd",
"Pr"
] | 4 | ABCD | BiLiNdPr | Li1 Pr1 Nd1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
5.47345718,
0,
0
],
[
2.73672859,
4.74015296,
0
],
[
2.73672859,
1.58005099,
4.46905907
]
] | agm001382950 | [
[
2.73672859,
1.5800509875,
1.1172647675
],
[
8.210185769999999,
4.7401529625,
3.3517943025
],
[
5.47345718,
3.160101975,
2.234529535
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pr", "attached"... | [
"Pr",
"Nd",
"Bi",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.29749018,
0,
0
],
[
0,
0.29749018,
0
],
[
0,
0,
0.29749018
]
] | -16.92565 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 | 3.403745 | pbe | true | f18d3eb4e4dd7c456778b02b0c381f4b_216_Li1Pr1Nd1Bi1 |
[
"Bi",
"Mg",
"O",
"Pb"
] | 20 | A6B2CD | BiMgO6Pb2 | Mg2 Bi2 Pb4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.76755939,
0,
-0.00104269
],
[
0,
5.93162101,
0
],
[
0.05019126,
0,
8.23664199
]
] | agm004968896 | [
[
2.883779695,
0,
-0.000521345
],
[
0.02509563,
2.965810505,
4.118320995
],
[
2.908875325,
0,
4.11779965
],
[
0,
2.965810505,
0
],
[
0.0666828266922513,
5.663616492775036,
2.0823124205763017
],
[
2.9755581516922516,
3.2338150222... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Mg",
"Mg",
"Bi",
"Bi",
"Pb",
"Pb",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.2
] | [
[
0.7292818,
0,
0.02376415
],
[
0,
0.842604,
0
],
[
0.02376407,
0,
0.8943994
]
] | -109.945373 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00076299,
0.00339456,
-0.00195754
],
[
-0.00076299,
-0.00339456,
-0.00195754
],
[
0.00076299,
-0.00339456,
0.00195754
],
[
0.00076299,
0.00... | 0.000097 | 12.817384 | pbe | true | 76e1cd4221d5e2c9a73334fc313334ae_14_Mg2Bi2Pb4O12 |
[
"Bi",
"Mn",
"O",
"Sc"
] | 20 | A6B2CD | Bi2MnO6Sc | Sc2 Mn2 Bi4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.67154793,
-0.00117399,
-0.00380904
],
[
2.64860495,
5.01511207,
-0.00380904
],
[
2.58479701,
1.55766515,
9.45265599
]
] | agm003274908 | [
[
6.949552357004451,
2.2632666091677534,
7.0856829525
],
[
3.9553975329955486,
4.308336620832247,
2.3593549575
],
[
4.12817247,
0.77824558,
4.724423475
],
[
1.324302475,
2.507556035,
-0.00190452
],
[
4.207603381779047,
0.5906507690543593,
1... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Sc",
"Sc",
"Mn",
"Mn",
"Bi",
"Bi",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
0.7860886,
-0.00792161,
0.00921858
],
[
-0.00792161,
0.79446,
0.00555536
],
[
0.00921855,
0.00555533,
1.0249668
]
] | -139.909156 | [
0.021,
0.021,
3.88,
3.88,
0.018,
0.018,
0.018,
0.018,
0.034,
0.034,
0.034,
0.034,
-0.031,
-0.031,
-0.031,
-0.031,
-0.027,
-0.027,
-0.027,
-0.027
] | [
[
0.00032236,
-0.00053493,
0
],
[
-0.00032236,
0.00053493,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00132573,
0.00372066,
-0.00115752
],
[
-0.00390902,
0.00056607,
0.00115752
],
[
-0.00132573,
-0.00372066,
0.001157... | 7.998677 | -0.000018 | pbe | true | 155a301bf7c53b4c0a745dc67c5f11d2_15_Sc2Mn2Bi4O12 |
[
"Bi",
"Mo",
"Os",
"Rh"
] | 5 | A2BCD | BiMo2OsRh | Bi1 Mo2 Os1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.98080775,
0,
0
],
[
0,
4.75968461,
0
],
[
0,
0,
4.98080775
]
] | agm001470342 | [
[
0,
2.379842305,
0
],
[
0,
0,
2.490403875
],
[
2.490403875,
0,
0
],
[
2.490403875,
2.379842305,
2.490403875
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Os", "attached"... | [
"Rh",
"Mo",
"Mo",
"Os",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
4.62194,
0,
0
],
[
0,
6.101931,
0
],
[
0,
0,
4.62194
]
] | -30.36442 | [
0.104,
-0.053,
-0.259,
2.336,
0.039
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.216578 | 4.91544 | pbe | true | 63e5c34d7348fa04a7bb729b86569942_123_Bi1Mo2Os1Rh1 |
[
"Bi",
"N",
"Pa",
"Pm"
] | 5 | A2BCD | BiN2PaPm | Pm1 Pa1 Bi1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.9909571,
0,
0
],
[
0,
3.9909571,
0
],
[
-1.99547855,
-1.99547855,
6.86843519
]
] | agm005015671 | [
[
1.99547855,
1.99547855,
4.615139664124685
],
[
5.137203014776759e-17,
5.137203014776759e-17,
2.4018261237025835
],
[
1.9954785699547857,
1.9954785699547857,
0.0727797937507413
],
[
1.9954785699547855,
1.9954785493450902e-8,
3.3235692333040086
],
[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Pa",
"Bi",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.28416327,
0,
0
],
[
0,
0.28416327,
0
],
[
0,
0,
0.31986964
]
] | -41.765576 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00294194
],
[
0,
0,
0.00297805
],
[
0,
0,
0.00458749
],
[
0,
0,
-0.0023118
],
[
0,
0,
-0.0023118
]
] | 0.000002 | 2.248791 | pbe | true | fedf2be4a8e43be69500398768573a21_107_Pm1Pa1Bi1N2 |
[
"Bi",
"Nd",
"Pm",
"Tl"
] | 4 | ABCD | BiNdPmTl | Pm1 Nd1 Tl1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
5.56843482,
0,
0
],
[
2.78421741,
4.82240601,
0
],
[
2.78421741,
1.60746867,
4.54660799
]
] | agm001393907 | [
[
0,
0,
0
],
[
8.35265223,
4.82240601,
3.4099559925
],
[
5.56843482,
3.21493734,
2.273303995
],
[
2.78421741,
1.60746867,
1.1366519975
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached"... | [
"Tl",
"Nd",
"Bi",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.2269539,
0,
0
],
[
0,
1.2269539,
0
],
[
0,
0,
1.2269539
]
] | -17.66733 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000916 | 4.881168 | pbe | true | 45e2cd63b8c753b1713cb8298bef0899_216_Pm1Nd1Tl1Bi1 |
[
"Bi",
"Nd",
"Sm",
"Tb"
] | 12 | A6B3C2D | Bi6Nd3Sm2Tb | Tb1 Nd3 Sm2 Bi6 | 4 | [
1,
1,
1
] | 3 | [
[
4.57493104,
0,
0
],
[
0,
9.13881876,
0.33096542
],
[
-2.28746552,
-2.62569248,
9.61204336
]
] | agm004622269 | [
[
2.28746552,
0,
0
],
[
2.28746552,
4.56940938,
0.16548271
],
[
2.28746552,
-0.22557122517740696,
6.452075501377742
],
[
5.440669320296365e-18,
6.738697505177407,
3.4909332786222573
],
[
2.28746552,
4.344019394298354,
6.636275081097495
],... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached"... | [
"Tb",
"Nd",
"Nd",
"Nd",
"Sm",
"Sm",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.16666666666666666,
0.08333333333333333
] | [
[
0.4413793,
0,
0
],
[
0,
0.42295277,
0.00204811
],
[
0,
0.00204808,
0.31161505
]
] | -62.808488 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00244407,
0.00022596
],
[
0,
0.00244407,
-0.00022596
],
[
0,
-0.00098557,
-0.00120051
],
[
0,
0.00098557,
0.00120051
],
[
0,
-0.00140725,
-0.00204478
],
[
0,
0.00... | 0 | 2.026485 | pbe | true | 4a81588433bd5c491f5a9dabe7cfdf57_12_Tb1Nd3Sm2Bi6 |
[
"Br",
"C",
"Co",
"V"
] | 5 | A2BCD | BrCCo2V | V1 Co2 C1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.28378625,
0,
0
],
[
0,
4.6195328,
0
],
[
0,
0,
4.28378625
]
] | agm001504214 | [
[
2.141893125,
2.3097664,
2.141893125
],
[
0,
0,
2.141893125
],
[
2.141893125,
0,
0
],
[
0,
2.3097664,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Co",
"Co",
"Br",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.7117604,
0,
0
],
[
0,
0.38804618,
0
],
[
0,
0,
0.7117604
]
] | -22.973515 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000434 | 6.346942 | pbe | true | 268b02135d7febec3bd8385af35d6e0d_123_V1Co2C1Br1 |
[
"Br",
"C",
"F",
"O"
] | 5 | A2BCD | BrCFO2 | C1 Br1 O2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
3.73646469,
0,
0
],
[
0,
3.73646469,
0
],
[
0,
0,
3.59207977
]
] | agm001740897 | [
[
0,
0,
0
],
[
0,
1.868232345,
0
],
[
1.868232345,
0,
0
],
[
1.868232345,
1.868232345,
1.796039885
],
[
0,
0,
1.796039885
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Br", "attached": nu... | [
"C",
"O",
"O",
"Br",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.2897441,
0,
0
],
[
0,
2.2897441,
0
],
[
0,
0,
1.5955737
]
] | -16.688244 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.361566 | pbe | true | 23450e0d0072b29a90bf073b428a7b1e_123_C1Br1O2F1 |
[
"Br",
"Cl",
"Hg",
"Rb"
] | 7 | A3B2CD | Br3ClHgRb2 | Rb2 Hg1 Br3 Cl1 | 4 | [
1,
1,
1
] | 3 | [
[
5.52748576,
0,
0
],
[
0,
5.6491481,
0
],
[
-2.76374288,
-2.82457405,
8.50724652
]
] | agm004759906 | [
[
2.7637456437428805,
2.8245712254259496,
2.2721798854902215
],
[
-0.0000027637428802090782,
0.0000028245740502349035,
6.235066634509779
],
[
0,
0,
0
],
[
0,
2.82457405,
0
],
[
4.020632675883465e-18,
3.4334604594953074e-17,
2.76533475755879... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached"... | [
"Rb",
"Rb",
"Hg",
"Br",
"Br",
"Br",
"Cl"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.14285714285714285,
0.14285714285714285,
0.2857142857142857
] | [
[
0.71067166,
0,
0
],
[
0,
0.7159432,
0
],
[
0,
0,
0.7209208
]
] | -17.702368 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00172814
],
[
0,
0,
0.00172814
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00106106
],
[
0,
0,
-0.00106106
],
[
0,
0,
0
]
] | -0.000002 | -0.000593 | pbe | true | b9cc5398c833ae329b6737fe5ebb0a6e_71_Rb2Hg1Br3Cl1 |
[
"Br",
"Cl",
"Ga",
"S"
] | 7 | A2B2C2D | Br2Cl2GaS2 | Ga1 S2 Br2 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
3.77318907,
0,
0
],
[
1.88659453,
7.51200122,
-1.03110025
],
[
1.88659453,
0.65807149,
6.87580251
]
] | agm004555041 | [
[
0,
0,
0
],
[
1.886596436275117,
3.1754330698904867,
2.7277512098938956
],
[
5.6597816937248835,
4.994639640109513,
3.1169510501061044
],
[
3.773189065875592,
1.0534408488570892,
5.082668383737195
],
[
3.7731890641244084,
7.116631861142911,
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached": ... | [
"Ga",
"S",
"S",
"Br",
"Br",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
[
0.37608084,
0,
0
],
[
0,
0.3701116,
-0.00480153
],
[
0,
-0.00480139,
0.33235952
]
] | -20.712191 | [
0.005,
0.28,
0.28,
0.011,
0.011,
0.041,
0.041
] | [
[
0,
0,
0
],
[
0,
0.00860918,
0.00096907
],
[
0,
-0.00860918,
-0.00096907
],
[
0,
-0.00067071,
0.00399967
],
[
0,
0.00067071,
-0.00399967
],
[
0,
-0.0016897,
-0.00273915
],
[
0,
0.0016897,
0.00273915
]
] | 1.022496 | 4.047548 | pbe | true | 689fd4df2f4df004072dd394eaa11d31_12_Ga1S2Br2Cl2 |
[
"Br",
"Cl",
"I",
"Tl"
] | 12 | A6B3C2D | BrCl2I3Tl6 | Tl6 I3 Br1 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
8.37103357,
-0.00611117,
-0.00143345
],
[
-4.18877262,
7.24764957,
-0.00143345
],
[
-1.39656935,
-2.41814433,
7.89347831
]
] | agm004597536 | [
[
4.214072060961852,
2.352576546859392,
6.0972501341313565
],
[
2.7569922201278305,
4.773701417310635,
1.7765054984062427
],
[
-1.4283804609618522,
2.470817523140608,
1.7933612758686437
],
[
-0.0682888116534444,
4.825801109593587,
6.0972501341313565
],
... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "I", "attached":... | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"I",
"I",
"I",
"Br",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.16666666666666666,
0.25,
0.5
] | [
[
1.918635,
0.0212817,
0.00527011
],
[
0.0212817,
1.9431931,
0.00912514
],
[
0.00527016,
0.00912522,
2.012575
]
] | -33.911403 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00178316,
0.00076391,
0.00122444
],
[
-0.00115629,
-0.0020021,
-0.00409415
],
[
0.00178316,
-0.00076391,
-0.00122444
],
[
0.00155282,
-0.00116274,
0.00122444
],
[
0.00115629,
0.0020021,
0.00409415
],
[
-0.00155282,
0.001162... | -0 | 0 | pbe | true | 29102d94255fc9cc08045d55f8152082_12_Tl6I3Br1Cl2 |
[
"Br",
"Cl",
"Hg",
"Tl"
] | 7 | A2B2C2D | Br2Cl2HgTl2 | Tl2 Hg1 Br2 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
4.27436656,
0,
0
],
[
2.13718328,
7.9566354,
0.55389555
],
[
2.13718328,
3.56602507,
7.06574049
]
] | agm004541149 | [
[
2.137183258628167,
4.217795124436484,
2.3772922488845616
],
[
6.4115498613718325,
7.304865345563515,
5.242343791115438
],
[
0,
0,
0
],
[
4.274366581371832,
4.40583632568545,
5.27731773312786
],
[
4.2743665386281675,
7.116824144314549,
2.3... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached"... | [
"Tl",
"Tl",
"Hg",
"Br",
"Br",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
[
2.089645,
0,
0
],
[
0,
2.0432036,
0.00125548
],
[
0,
0.00125559,
2.1606977
]
] | -17.267746 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00244543,
-0.0019274
],
[
0,
0.00244543,
0.0019274
],
[
0,
0,
0
],
[
0,
0.00408728,
0.0019058
],
[
0,
-0.00408728,
-0.0019058
],
[
0,
0.00177966,
0.00239056
],
[
0,
-0.00177966,
-0.00239056
]
] | 0.000001 | 0 | pbe | true | d24b232d230e313adc4878a9dece795d_12_Tl2Hg1Br2Cl2 |
[
"Br",
"Co",
"Pb",
"Rb"
] | 10 | A6B2CD | Br6CoPbRb2 | Rb2 Co1 Pb1 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
7.87328685,
0,
0
],
[
0,
7.87328685,
0
],
[
3.93664342,
3.93664342,
5.57374423
]
] | agm004481630 | [
[
0,
0,
0
],
[
3.936643425,
3.936643425,
0
],
[
3.9366434620431665,
3.9366434620431665,
2.589859820311747
],
[
7.873286807956834,
7.873286807956834,
2.983884409688253
],
[
2.1081063304880865,
2.1081063304880865,
0
],
[
5.76518051951... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Co", "attached"... | [
"Pb",
"Co",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
1.1441245,
0,
0
],
[
0,
1.1441245,
0
],
[
0,
0,
1.099285
]
] | -32.89793 | [
0.065,
2.377,
0.058,
0.058,
0.058,
0.058,
0.058,
0.058,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00234512
],
[
0,
0,
0.00234512
],
[
0.00811809,
0.00811809,
0
],
[
-0.00811809,
-0.00811809,
0
],
[
-0.00811809,
0.00811809,
0
],
[
0.00811809,
-0.00811809,
... | 2.978923 | 28.799463 | pbe | true | 5bc577675428ee85508892a3586816c3_225_Rb2Co1Pb1Br6 |
[
"Br",
"Co",
"N",
"O"
] | 28 | A7B3C2D2 | Br3Co2N7O2 | Br6 Co4 N14 O4 | 4 | [
1,
1,
1
] | 3 | [
[
5.64258668,
0,
0
],
[
0,
8.51554376,
0
],
[
0,
0,
11.92871276
]
] | mp-1194559 | [
[
0,
7.499744811863748,
8.9271378866166
],
[
2.82129334,
1.0157989481362513,
2.962781506616602
],
[
0,
4.511736561813362,
10.465804413885607
],
[
2.82129334,
4.003807198186639,
4.501448033885607
],
[
2.82129334,
8.089439149342429,
8.0115961... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "N", "attached":... | [
"Co",
"Co",
"Co",
"Co",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O"
] | 2019-01-12 00:06:51 | [
0.21428571428571427,
0.14285714285714285,
0.5,
0.14285714285714285
] | [
[
-0.31339468,
0,
0
],
[
0,
0.34390981,
0
],
[
0,
0,
1.37707212
]
] | -136.539667 | [
0.089,
0.089,
0.107,
0.107,
0.069,
0.069,
0.095,
0.095,
0.034,
0.034,
0.395,
0.395,
0.161,
0.161,
-0.053,
-0.053,
0.001,
0.001,
0.001,
0.001,
0.287,
0.287,
0.287,
0.287,
0.006,
0.006,
0.006,
0.006
] | [
[
0,
-0.01282967,
0.03088548
],
[
0,
0.01282967,
0.03088548
],
[
0,
0.04512331,
-0.0141171
],
[
0,
-0.04512331,
-0.0141171
],
[
0,
0.02872747,
0.04100777
],
[
0,
-0.02872747,
0.04100777
],
[
0,
0.05528383,
-0... | 2.97 | -0.325862 | pbe | true | bc0078545303a82743b4595fb4f4059e_31_Co4Br6N14O4 |
[
"Br",
"Co",
"Rb",
"Se"
] | 10 | A6B2CD | Br6CoRb2Se | Rb2 Co1 Se1 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
7.72036211,
0,
0
],
[
0,
7.72036211,
0
],
[
3.86018105,
3.86018105,
5.32935249
]
] | agm004481639 | [
[
3.860181055,
3.860181055,
0
],
[
0,
0,
0
],
[
3.8601810138651147,
3.8601810138651147,
2.699929858427825
],
[
7.720362146134886,
7.720362146134886,
2.629422631572175
],
[
2.122142023737497,
2.122142023737497,
0
],
[
5.5982200862625... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached"... | [
"Co",
"Se",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.2,
0.1
] | [
[
0.28860292,
0,
0
],
[
0,
0.28860292,
0
],
[
0,
0,
0.20931824
]
] | -29.768171 | [
1.716,
-0.373,
0.019,
0.019,
-0.022,
-0.022,
-0.022,
-0.022,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0049975
],
[
0,
0,
-0.0049975
],
[
-0.00036518,
-0.00036518,
0
],
[
0.00036518,
0.00036518,
0
],
[
0.00036518,
-0.00036518,
0
],
[
-0.00036518,
0.00036518,
... | 1.149921 | 12.440013 | pbe | true | 1873c96bdb432a7de953c76c47a60f1d_139_Rb2Co1Se1Br6 |
[
"Br",
"Cs",
"K",
"Pm"
] | 20 | A6B2CD | Br6CsK2Pm | Cs2 K4 Pm2 Br12 | 4 | [
1,
1,
1
] | 3 | [
[
8.13592464,
0,
-0.13187657
],
[
0,
8.64462457,
0
],
[
-0.12030109,
0,
11.97770298
]
] | agm004956294 | [
[
4.06796232,
0,
-0.065938285
],
[
-0.060150545,
4.322312285,
5.98885149
],
[
0.2674106203093896,
7.915174983335454,
2.967019392124735
],
[
4.27522239530939,
5.051761871664545,
8.889932597124735
],
[
7.748212929690611,
0.7294495866645458,
8... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pm", "attached": ... | [
"Cs",
"Cs",
"K",
"K",
"K",
"K",
"Pm",
"Pm",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.2,
0.1
] | [
[
0.48658326,
0,
-0.00918538
],
[
0,
0.51697683,
0
],
[
-0.00918535,
0,
0.5137404
]
] | -72.241299 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00081747,
-0.00088873,
-0.00068711
],
[
-0.00081747,
0.00088873,
-0.00068711
],
[
0.00081747,
0.00088873,
0.00068711
],
[
0.00081747,
-0.00088873,
0.00068711
],
[
0,
0,
0
],
... | -0.000003 | 0 | pbe | true | 33f4234099743044310be4fce352dc03_14_Cs2K4Pm2Br12 |
[
"Br",
"Cu",
"Rb",
"Y"
] | 11 | A6B2C2D | Br6Cu2Rb2Y | Rb2 Y1 Cu2 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
7.83759987,
0,
0
],
[
-3.91879993,
6.63803227,
-0.35574335
],
[
0,
-4.17230287,
7.54949157
]
] | agm004577396 | [
[
3.9187960183403856,
2.0524407891677825,
1.2754720400769373
],
[
0.000003921659614855819,
0.4132886108322176,
5.918276179923062
],
[
3.918799935,
-2.086151435,
3.774745785
],
[
3.918796020795293,
2.6058295837396086,
5.996697980195213
],
[
0.000003... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Rb",
"Y",
"Cu",
"Cu",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5454545454545454,
0.18181818181818182,
0.18181818181818182,
0.09090909090909091
] | [
[
-0.70079416,
0,
0
],
[
0,
-0.6933129,
-0.07568498
],
[
0,
-0.07568513,
-0.5243788
]
] | -39.550794 | [
0.001,
0.001,
0.069,
0.09,
0.09,
0.019,
0.023,
0.023,
0.023,
0.023,
0.019
] | [
[
0,
0.00105243,
-0.000551
],
[
0,
-0.00105243,
0.000551
],
[
0,
0,
0
],
[
0,
0.02595701,
0.01149748
],
[
0,
-0.02595701,
-0.01149748
],
[
0,
0.001571,
-0.00334133
],
[
0.00171641,
-0.00055164,
0.00134983
]... | 0.87288 | 2.306957 | pbe | true | ad919503ea9f45cf7900a93a6a051a8b_12_Rb2Y1Cu2Br6 |
[
"Br",
"F",
"Li",
"Si"
] | 4 | ABCD | BrFLiSi | Li1 Si1 Br1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
3.37195162,
-0.00920963,
-0.0013777
],
[
0.01514786,
4.74445438,
-0.03970824
],
[
0.01778397,
1.88908989,
5.36024884
]
] | agm002093310 | [
[
3.2920954186242373,
4.582903153484291,
1.0265699736230045
],
[
1.6163171927687012,
4.487968540528477,
5.225516470770563
],
[
1.6104457924647146,
3.593983686251512,
3.0127471461661597
],
[
1.5938613834404092,
1.00511430587046,
0.6396038722669669
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Si", "attached"... | [
"Li",
"Si",
"Br",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.5642663,
-0.01209797,
-0.0094845
],
[
-0.01209801,
0.40616843,
-0.04175043
],
[
-0.00948447,
-0.04175041,
0.6155878
]
] | -15.763108 | [
0,
0,
0,
0
] | [
[
0.00074968,
-0.00189823,
0.00088041
],
[
-0.00118918,
-0.00297015,
0.0027838
],
[
-0.00057468,
0.00152562,
-0.0007442
],
[
0.00101418,
0.00334276,
-0.00292002
]
] | -0.000002 | 0.8652 | pbe | true | 26e822ae0d71d23b756f5fa91ca1a84e_6_Li1Si1Br1F1 |
[
"Br",
"Hf",
"Ru",
"Se"
] | 5 | A2BCD | BrHfRuSe2 | Hf1 Ru1 Se2 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.85558338,
0,
0
],
[
0,
4.85558338,
0
],
[
0,
0,
4.83576559
]
] | agm001792933 | [
[
0,
0,
0
],
[
2.42779169,
2.42779169,
2.417882795
],
[
0,
2.42779169,
0
],
[
2.42779169,
0,
0
],
[
0,
0,
2.417882795
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Br", "attached"... | [
"Ru",
"Hf",
"Se",
"Se",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.304422,
0,
0
],
[
0,
2.304422,
0
],
[
0,
0,
2.283558
]
] | -25.725768 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000303 | 5.371487 | pbe | true | ec2a251a41ac9f3d677823aa4d957e09_123_Hf1Ru1Se2Br1 |
[
"Br",
"In",
"K",
"Np"
] | 20 | A6B2CD | Br6InK2Np | K4 Np2 In2 Br12 | 4 | [
1,
1,
1
] | 3 | [
[
7.86979476,
0,
0.05402558
],
[
0,
8.5381901,
0
],
[
0.14930246,
0,
11.45587883
]
] | agm004956258 | [
[
0.307296121720529,
7.8118402060780285,
2.9031577264829105
],
[
4.316844731720528,
4.995444943921971,
8.65810993148291
],
[
7.711801098279471,
0.7263498939219709,
8.60674668351709
],
[
3.7022524882794707,
3.5427451560780288,
2.8517944785170894
],
[
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Np", "attached": ... | [
"K",
"K",
"K",
"K",
"Np",
"Np",
"In",
"In",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.2,
0.1
] | [
[
1.3222195,
0,
-0.03711184
],
[
0,
1.2245084,
0
],
[
-0.03711159,
0,
1.2285239
]
] | -83.375198 | [
0,
0,
0,
0,
3.975,
3.975,
0,
0,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015,
-0.015
] | [
[
-0.00084649,
-0.000896,
-0.00502775
],
[
-0.00084649,
0.000896,
-0.00502775
],
[
0.00084649,
0.000896,
0.00502775
],
[
0.00084649,
-0.000896,
0.00502775
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0... | 8.000001 | 10.150204 | pbe | true | 41b3ba7575f5f9732e07f1749563432b_14_K4Np2In2Br12 |
[
"Br",
"In",
"Na",
"Pr"
] | 10 | A6B2CD | Br6InNa2Pr | Na2 Pr1 In1 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
7.69083625,
0.00195508,
0.0027347
],
[
3.8470938,
6.6586813,
0.00111044
],
[
3.84788648,
2.22022485,
6.98709542
]
] | agm004955915 | [
[
7.6928736825416335,
4.4399613391182235,
3.1224025815120866
],
[
3.8485717857150967,
2.2206858265493308,
6.8480298343473915
],
[
3.845995594261501,
2.2201058312336754,
0.2172632232876338
],
[
11.538259368850815,
6.6608906172564435,
4.0235555543654495
],... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Br", "attached"... | [
"Na",
"Na",
"Pr",
"In",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.2,
0.1
] | [
[
0.6314321,
-0.01597801,
-0.03551484
],
[
-0.01597797,
0.68362474,
0.01083245
],
[
-0.03551473,
0.01083243,
0.67324305
]
] | -35.220623 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00024978,
-0.00004474,
-0.00058998
],
[
-0.0003148,
0.00022817,
-0.00311227
],
[
0.00126792,
-0.00174053,
0.00421138
],
[
0.00071067,
0.00032412,
-0.00463021
],
[
-0.00093968,
-0.00057626,
0.00023463
],
[
0.00034872,
0.0004... | 0.000002 | 0 | pbe | true | 30d12574b3e7f84830b778df97c8f366_146_Na2Pr1In1Br6 |
[
"Br",
"La",
"P",
"Si"
] | 16 | A8B4C3D | Br4La8PSi3 | La8 Si3 P1 Br4 | 4 | [
1,
1,
1
] | 3 | [
[
8.66980486,
-2.3e-7,
-0.00004244
],
[
-8.8e-7,
8.98212695,
0.21622314
],
[
-4.33493236,
-4.33154096,
6.13223388
]
] | agm004714490 | [
[
-2.185988989657546,
2.1618677130594577,
6.135648678026052
],
[
-0.00001728914615252782,
4.345888271098363,
3.0438228307739754
],
[
-0.000015706888236136818,
0.29490539794392506,
3.2727671267538563
],
[
2.1859360213277896,
2.1618609179101425,
6.1356293611... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Si", "attached"... | [
"La",
"La",
"La",
"La",
"La",
"La",
"La",
"La",
"Si",
"Si",
"Si",
"P",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.0625,
0.1875
] | [
[
0.52496326,
2.4e-7,
-0.00000495
],
[
2.4e-7,
0.4533013,
-0.05058973
],
[
-0.00000495,
-0.05058973,
0.48913977
]
] | -88.031402 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0004752,
0.00116956,
0.00049017
],
[
-1e-8,
0.00069473,
0.0011624
],
[
1e-8,
-0.00269789,
-0.00190546
],
[
-0.00047521,
0.00116956,
0.00049017
],
[
0.00047521,
-0.00116956,
-0.00049017
],
[
-1e-8,
0.00269789,
0.00190546
... | -0.000063 | 8.698694 | pbe | true | 0def5aaaf1e2e0ebd893f1dc0696c125_166_La8Si3P1Br4 |
[
"Br",
"Li",
"Np",
"Tl"
] | 18 | A6BCD | Br6LiNpTl | Li2 Np2 Tl2 Br12 | 4 | [
1,
1,
1
] | 3 | [
[
7.19047962,
0,
0
],
[
-3.59523981,
6.22713802,
0
],
[
0,
0,
14.63392724
]
] | agm005070313 | [
[
-3.5952398058634087e-8,
4.151425367423793,
3.65848181
],
[
3.5952398459523978,
2.0757126525762066,
10.97544543
],
[
3.5952398459523978,
2.0757126525762066,
3.65848181
],
[
-3.5952398058634087e-8,
4.151425367423793,
10.97544543
],
[
0,
0,
... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Np", "attached"... | [
"Li",
"Li",
"Np",
"Np",
"Tl",
"Tl",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] | [
[
1.1488225,
0,
0
],
[
0,
1.1488225,
0
],
[
0,
0,
1.1650329
]
] | -76.769297 | [
0.001,
0.001,
3.22,
3.22,
-0.005,
-0.005,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037,
-0.037
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00062876,
-0.00472656,
0.00636732
],
[
-0.0044077,
0.00181876,
0.00636732
],
[
0.00377895,
-0.0029... | 6.000001 | 8.351114 | pbe | true | 6747d5989f51a56d50ea2257d2404706_163_Li2Np2Tl2Br12 |
[
"Br",
"O",
"Tc",
"Y"
] | 14 | A4BCD | BrO4TcY | Y2 Tc2 Br2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
6.38740091,
0.15318956,
-0.15933094
],
[
2.26031492,
5.97606341,
-0.15933094
],
[
1.58884141,
1.12612522,
6.66488468
]
] | agm005046632 | [
[
3.3774900157658387,
2.393868055083777,
5.894003139585334
],
[
6.8590672242341615,
4.861510134916223,
0.452219660414666
],
[
6.612453406769695,
4.686717330991511,
4.598319469704788
],
[
3.624103833230305,
2.5686608590084883,
1.7479033302952116
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Tc", "attached": ... | [
"Y",
"Y",
"Tc",
"Tc",
"Br",
"Br",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] | [
[
0.54249716,
0.00002833,
0.04526585
],
[
0.00002833,
0.5424773,
0.03208313
],
[
0.04526586,
0.03208314,
0.53215146
]
] | -104.292099 | [
0.035,
0.035,
0.675,
0.675,
0.003,
0.003,
0.02,
0.02,
0.072,
0.017,
0.072,
0.072,
0.017,
0.072
] | [
[
-0.00009371,
-0.00006642,
-0.00137306
],
[
0.00009371,
0.00006642,
0.00137306
],
[
0.00062987,
0.00044643,
-0.0001693
],
[
-0.00062987,
-0.00044643,
0.0001693
],
[
0.00205463,
0.00145626,
-0.00174991
],
[
-0.00205463,
-0.00145... | 2.010159 | 6.215773 | pbe | true | 9e1791d9d557157c1d14a5b16d307584_12_Y2Tc2Br2O8 |
[
"Br",
"Rb",
"Tl",
"Zn"
] | 20 | A6B2CD | Br6RbTlZn2 | Rb2 Tl2 Zn4 Br12 | 4 | [
1,
1,
1
] | 3 | [
[
9.22988928,
-1.08144664,
0.13061967
],
[
-2.20331208,
9.02805621,
0.13061967
],
[
-1.96376285,
-2.22089023,
10.24441654
]
] | agm004945783 | [
[
-1.8667126474546014,
7.7411033880357465,
2.691723805
],
[
6.929526997454602,
-2.015384048035746,
7.813932074999999
],
[
4.043062716731878,
2.5155424094523173,
2.691723805
],
[
1.0197516332681233,
3.2101769305476835,
7.813932074999999
],
[
2.67630... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Rb",
"Tl",
"Tl",
"Zn",
"Zn",
"Zn",
"Zn",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
1.0892949,
-0.01012838,
0.03250402
],
[
-0.01012838,
1.0867962,
0.03675997
],
[
0.03250403,
0.03675998,
0.98713344
]
] | -52.734916 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0005597,
0.0004949,
0
],
[
0.0005597,
-0.0004949,
0
],
[
-0.00121067,
0.0010705,
0
],
[
0.00121067,
-0.0010705,
0
],
[
0.0012879,
0.00416358,
-0.00183047
],
[
-0.00397458,
-0.00178795,
0.00183047
],
[
-0.0012879... | -0.000261 | 0 | pbe | true | 0fb84b97d0edeb9b11a02ac1f9d9eaad_15_Rb2Tl2Zn4Br12 |
[
"Br",
"Pd",
"Se",
"Sr"
] | 5 | A2BCD | Br2PdSeSr | Sr1 Pd1 Se1 Br2 | 4 | [
1,
1,
1
] | 3 | [
[
5.84687183,
0,
0
],
[
0,
5.84687183,
0
],
[
0,
0,
6.12471623
]
] | agm001686320 | [
[
0,
0,
0
],
[
0,
0,
3.062358115
],
[
0,
2.923435915,
0
],
[
2.923435915,
0,
0
],
[
2.923435915,
2.923435915,
3.062358115
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Br", "attached"... | [
"Sr",
"Se",
"Br",
"Br",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.82348114,
0,
0
],
[
0,
0.82348114,
0
],
[
0,
0,
0.7120337
]
] | -14.795082 | [
-0.005,
0.713,
0.074,
0.074,
0.6
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.041683 | 8.870041 | pbe | true | 633bc0633cb05d38d8f1f11574933b98_123_Sr1Pd1Se1Br2 |
[
"Br",
"Sb",
"Te",
"Y"
] | 5 | A2BCD | BrSbTe2Y | Y1 Sb1 Te2 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
5.74770788,
0,
0
],
[
0,
5.74770788,
0
],
[
0,
0,
6.01635368
]
] | agm001805846 | [
[
0,
0,
0
],
[
0,
0,
3.00817684
],
[
0,
2.87385394,
0
],
[
2.87385394,
0,
0
],
[
2.87385394,
2.87385394,
3.00817684
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached"... | [
"Y",
"Sb",
"Te",
"Te",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.33101463,
0,
0
],
[
0,
0.33101463,
0
],
[
0,
0,
0.6641429
]
] | -18.647625 | [
-0.007,
-0.005,
0.101,
0.101,
0.028
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.376092 | 5.408383 | pbe | true | c09895579b9bf8b0c45883a66262ab8a_123_Y1Sb1Te2Br1 |
[
"C",
"Ca",
"N",
"Sr"
] | 36 | A4B3CD | CCaN4Sr3 | C4 Ca4 N16 Sr12 | 4 | [
1,
1,
1
] | 3 | [
[
0,
-3.77426895,
0
],
[
-12.08147409,
0,
0
],
[
0,
0,
-14.53799114
]
] | mp-1208816 | [
[
-10.696934018102738,
-2.8307017125000002,
-5.688429534656542
],
[
-1.3845400718972634,
-0.9435672375,
-8.849561605343458
],
[
-7.425277116897264,
-0.9435672375,
-12.957425104656544
],
[
-4.656196973102737,
-2.8307017125000002,
-1.580566035343458
],
[... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "N", "attached": n... | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Ca",
"Ca",
"Ca",
"Ca",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2019-01-12 11:39:41 | [
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.3333333333333333
] | [
[
2.30602787,
0,
0
],
[
0,
0.61574757,
0
],
[
0,
0,
-0.49343406
]
] | -225.23142 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.06105779,
0,
0.0346666
],
[
0.06105779,
0,
-0.0346666
],
[
0.06105779,
0,
0.0346666
],
[
-0.06105779,
0,
-0.0346666
],
[
0.00203344,
0,
0.12045274
],
[
-0.00203344,
0,
-0.12045274
],
[
-0.00203344,
0,
0.... | 0 | 4.167912 | pbe | true | 59140a1ef5e94ee5924e7544ebaeabd9_62_Sr12Ca4C4N16 |
[
"C",
"Ca",
"Zn",
"Zr"
] | 5 | A2BCD | CCaZn2Zr | Ca1 Zr1 Zn2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.35529975,
0,
0
],
[
0,
4.7119204,
0
],
[
0,
0,
4.35529975
]
] | agm001492907 | [
[
0,
0,
0
],
[
0,
0,
2.177649875
],
[
2.177649875,
0,
0
],
[
0,
2.3559602,
0
],
[
2.177649875,
2.3559602,
2.177649875
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Zn",
"Zn",
"Ca",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.91690457,
0,
0
],
[
0,
-2.837108,
0
],
[
0,
0,
0.91690457
]
] | -18.749588 | [
-0.018,
-0.01,
-0.003,
0.03,
0.191
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.251875 | 2.726425 | pbe | true | b26a6b137caee0579af3824e94f138cb_123_Ca1Zr1Zn2C1 |
[
"C",
"Cl",
"S",
"Se"
] | 5 | A2BCD | CCl2SSe | C1 Se1 S1 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
4.28358637,
0,
0
],
[
0,
4.28358637,
0
],
[
0,
0,
4.49330517
]
] | agm001691176 | [
[
0,
0,
2.246652585
],
[
0,
0,
0
],
[
2.141793185,
2.141793185,
2.246652585
],
[
0,
2.141793185,
0
],
[
2.141793185,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Se", "attached": ... | [
"S",
"C",
"Se",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-0.02090331,
0,
0
],
[
0,
-0.02090331,
0
],
[
0,
0,
0.504458
]
] | -14.065508 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.462565 | pbe | true | 22257bc00666dd56d17be1ca6f372b04_123_C1Se1S1Cl2 |
[
"C",
"Co",
"Fe",
"Ga"
] | 5 | A2BCD | CCo2FeGa | Ga1 Fe1 Co2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
3.73540488,
0,
0
],
[
0,
3.73540488,
0
],
[
0,
0,
3.75621883
]
] | agm001623453 | [
[
0,
0,
0
],
[
0,
1.86770244,
0
],
[
1.86770244,
0,
0
],
[
0,
0,
1.878109415
],
[
1.86770244,
1.86770244,
1.878109415
]
] | [{"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": "C", "attached":... | [
"C",
"Co",
"Co",
"Fe",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.24962588,
0,
0
],
[
0,
0.24962588,
0
],
[
0,
0,
0.77610075
]
] | -35.335045 | [
-0.035,
0.277,
0.277,
0.629,
-0.039
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.069798 | 3.814053 | pbe | true | a0aefbdec1e5dda9238f48d87f335d97_123_Ga1Fe1Co2C1 |
[
"C",
"Co",
"Mg",
"Se"
] | 5 | A2BCD | CCoMg2Se | Mg2 Co1 C1 Se1 | 4 | [
1,
1,
1
] | 3 | [
[
4.52381103,
0,
0
],
[
0,
4.52381103,
0
],
[
0,
0,
3.65407421
]
] | agm001609191 | [
[
0,
2.261905515,
0
],
[
2.261905515,
0,
0
],
[
0,
0,
1.827037105
],
[
0,
0,
0
],
[
2.261905515,
2.261905515,
1.827037105
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
"Mg",
"Co",
"C",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.4778084,
0,
0
],
[
0,
0.4778084,
0
],
[
0,
0,
-0.21708062
]
] | -23.590999 | [
0,
0,
-0.011,
0,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.011976 | 3.076788 | pbe | true | 3e5efc6716648e383a45555819040c21_123_Mg2Co1C1Se1 |
[
"C",
"Cr",
"Pa",
"U"
] | 16 | A4B2CD | C4CrPa2U | U2 Pa4 Cr2 C8 | 4 | [
1,
1,
1
] | 3 | [
[
3.39625274,
0,
0
],
[
-1.69812637,
5.77969186,
0
],
[
0,
0,
12.01618615
]
] | agm004781547 | [
[
-1.698126367466452e-8,
1.1460904128366645,
9.0121396125
],
[
1.6981263869812635,
4.633601447163335,
3.0040465375
],
[
-8.381724841554785e-17,
4.212493271634491,
6.59316766738402
],
[
1.6981263699999998,
1.5671985883655088,
0.5850745923840209
],
[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "U", "attached":... | [
"U",
"U",
"Pa",
"Pa",
"Pa",
"Pa",
"Cr",
"Cr",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.25,
0.125
] | [
[
-0.11580126,
0,
0
],
[
0,
-0.06226231,
0
],
[
0,
0,
-0.13331798
]
] | -155.018642 | [
1.498,
1.498,
0.123,
0.123,
0.123,
0.123,
0.999,
0.999,
-0.031,
-0.031,
-0.031,
-0.031,
-0.002,
-0.002,
-0.077,
-0.077
] | [
[
0,
-0.00144704,
0
],
[
0,
0.00144704,
0
],
[
0,
-0.00148164,
0.00189043
],
[
0,
0.00148164,
0.00189043
],
[
0,
0.00148164,
-0.00189043
],
[
0,
-0.00148164,
-0.00189043
],
[
0,
0.00272222,
0
],
[
0,
... | 5.750018 | 17.831305 | pbe | true | 4e01068667f81c818ab4c0f984fe205f_63_U2Pa4Cr2C8 |
[
"C",
"Dy",
"N",
"Th"
] | 4 | ABCD | CDyNTh | Dy1 Th1 C1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
3.65893878,
0,
0
],
[
0,
3.65893878,
0
],
[
0,
0,
5.11069648
]
] | agm005275193 | [
[
0,
0,
2.55534824
],
[
1.82946939,
1.82946939,
0
],
[
0,
0,
0
],
[
1.82946939,
1.82946939,
2.55534824
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "C", "attached":... | [
"Dy",
"Th",
"C",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.18023598,
0,
0
],
[
0,
0.18023598,
0
],
[
0,
0,
0.28210142
]
] | -33.32595 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 1.529624 | pbe | true | f6c371424c29750b312c66adbd705a3b_123_Dy1Th1C1N1 |
[
"C",
"Er",
"Ga",
"Tc"
] | 5 | A2BCD | CEr2GaTc | Er2 Ga1 Tc1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
3.9804617,
0,
0
],
[
0,
4.84973257,
0
],
[
0,
0,
4.84973257
]
] | agm005012805 | [
[
0,
0,
2.424866285
],
[
0,
2.424866285,
0
],
[
1.99023085,
2.424866285,
2.424866285
],
[
1.99023085,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "C", "attached":... | [
"Er",
"Er",
"Ga",
"Tc",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.08210933,
0,
0
],
[
0,
-0.00212375,
0
],
[
0,
0,
-0.00212375
]
] | -33.870743 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.993743 | pbe | true | 82ba402817bb91142488028d5a08987a_123_Er2Ga1Tc1C1 |
[
"C",
"Er",
"Hf",
"Si"
] | 7 | A2B2C2D | CEr2Hf2Si2 | Er2 Hf2 Si2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.34932365,
0,
0
],
[
0,
4.34932365,
0
],
[
-2.17466183,
-2.17466182,
7.48390139
]
] | agm004541394 | [
[
2.0065455342539833e-8,
2.3427781222105396e-8,
2.5163315476643
],
[
2.174661799934545,
2.1746618065722187,
4.967569842335699
],
[
0,
2.174661825,
0
],
[
2.174661825,
0,
0
],
[
-0.0000021566109843716885,
0.0000022001042207826512,
5.53176709... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Si", "attached"... | [
"Er",
"Er",
"Hf",
"Hf",
"Si",
"Si",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
[
0.12395584,
0,
0
],
[
0,
0.12395584,
0
],
[
0,
0,
-0.11523402
]
] | -53.832671 | [
0.003,
0.003,
0.002,
0.002,
0,
0,
0
] | [
[
0,
0,
0.00611239
],
[
0,
0,
-0.00611239
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00293884
],
[
0,
0,
0.00293884
],
[
0,
0,
0
]
] | 0.014217 | 6.99756 | pbe | true | dccc0b5c46dd6a48564d28aa22d53411_139_Er2Hf2Si2C1 |
[
"C",
"Er",
"P",
"Te"
] | 8 | A4B2CD | CEr4PTe2 | Er4 Te2 P1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
3.9392696,
0,
0
],
[
0,
6.8873823,
0.13321583
],
[
0,
-2.40176408,
6.88395356
]
] | agm004831840 | [
[
1.9696348,
1.2921393233062572,
1.4079262764893492
],
[
1.9696348,
3.193478896693742,
5.609243113510652
],
[
0,
0.04011228801112047,
5.5821560195601245
],
[
0,
4.445505931988879,
1.4350133704398755
],
[
1.9696348,
-1.20088204,
3.44197678
... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Te", "attached": ... | [
"Er",
"Er",
"Er",
"Er",
"Te",
"Te",
"P",
"C"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.125,
0.25
] | [
[
0.00516305,
0,
0
],
[
0,
0.02385627,
-0.00833595
],
[
0,
-0.00833596,
0.08007946
]
] | -48.698701 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00012351,
0.00196762
],
[
0,
-0.00012351,
-0.00196762
],
[
0,
-0.00017048,
-0.00127959
],
[
0,
0.00017048,
0.00127959
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000107 | 2.230267 | pbe | true | 655ae0e933f8e60b4ae14b2a5ef8ca8e_10_Er4Te2P1C1 |
[
"C",
"Er",
"S",
"Te"
] | 12 | A6B3C2D | CEr6S2Te3 | Er6 Te3 C1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
6.87097501,
0.00226855,
0.00308313
],
[
-3.43185021,
5.95253785,
0.00308313
],
[
-1.14401798,
-1.98085443,
6.88681043
]
] | agm004640195 | [
[
3.346287929426602,
2.150905690539595,
5.543922095267625
],
[
2.389227123434983,
4.136920231682284,
1.3898057708680742
],
[
-1.0511811094266017,
1.823046279460404,
1.349054594732374
],
[
0.19071162764292532,
3.973369761449161,
5.543922095267625
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Te", "attached": ... | [
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Te",
"Te",
"Te",
"C",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.16666666666666666,
0.25
] | [
[
0.01437762,
0.01691632,
0.01447973
],
[
0.01691632,
0.03389823,
0.02507149
],
[
0.01447976,
0.02507155,
0.07455814
]
] | -71.20937 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00108043,
-0.00117175,
-0.00174225
],
[
0.0002151,
0.00037244,
0.0035829
],
[
-0.00108043,
0.00117175,
0.00174225
],
[
-0.00155488,
0.00035024,
-0.00174225
],
[
-0.0002151,
-0.00037244,
-0.0035829
],
[
0.00155488,
-0.0003502... | 0.00004 | 4.930397 | pbe | true | fbe269fad9f27a188427fc0bc0f800bf_12_Er6Te3C1S2 |
[
"C",
"Fe",
"Lu",
"Si"
] | 7 | A2B2C2D | CFe2Lu2Si2 | Lu2 Fe2 Si2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
5.5527319,
0.00415248,
-0.00044418
],
[
4.19938351,
3.63290888,
-0.00044418
],
[
3.90719843,
1.45719363,
5.10825105
]
] | agm003258461 | [
[
6.131053984613837,
2.2865828191411204,
0.8858376300176406
],
[
7.528259855386162,
2.807672170858879,
4.221525059982359
],
[
4.688343785016759,
1.7485225839790315,
3.5389194328311886
],
[
8.97097005498324,
3.3457324060209683,
1.5684432571688112
],
[
... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Si", "attached": ... | [
"Lu",
"Lu",
"Fe",
"Fe",
"Si",
"Si",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
[
0.12658104,
-0.05072215,
-0.2755234
],
[
-0.05072215,
0.24366635,
-0.10275673
],
[
-0.27552325,
-0.10275668,
0.38359332
]
] | -50.946012 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00153498,
-0.00057247,
-0.0000876
],
[
0.00153498,
0.00057247,
0.0000876
],
[
-0.00060277,
-0.0002248,
0.00028327
],
[
0.00060277,
0.0002248,
-0.00028327
],
[
-0.00003567,
-0.0000133,
0.00331482
],
[
0.00003567,
0.0000133,
... | 0.000158 | 3.279214 | pbe | true | e7a09ad5f60ae62c1c7e1fbbebea1dc9_12_Lu2Fe2Si2C1 |
[
"C",
"Fe",
"Rb",
"V"
] | 5 | A2BCD | CFeRb2V | Rb2 V1 Fe1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
6.83863223,
0,
0
],
[
0,
3.59619427,
0
],
[
0,
0,
6.83863223
]
] | agm001453531 | [
[
0,
1.798097135,
0
],
[
0,
0,
0
],
[
0,
0,
3.419316115
],
[
3.419316115,
0,
0
],
[
3.419316115,
1.798097135,
3.419316115
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Fe",
"Rb",
"Rb",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.7803136,
0,
0
],
[
0,
-2.049873,
0
],
[
0,
0,
-0.7803136
]
] | -21.421998 | [
-0.012,
2.168,
-0.021,
-0.013,
-3.168
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -2.004717 | 15.539289 | pbe | true | 0ab0c225a3ff919e6a085675b9a0af46_123_Rb2V1Fe1C1 |
[
"C",
"Ga",
"Ru",
"Tb"
] | 6 | A2B2CD | CGa2Ru2Tb | Tb1 Ga2 Ru2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.10007982,
0,
0
],
[
0,
4.10007982,
0
],
[
0,
0,
5.5627556
]
] | agm004748866 | [
[
0,
0,
2.7813778
],
[
2.05003991,
2.05003991,
3.995007749415584
],
[
2.05003991,
2.05003991,
1.5677478505844158
],
[
2.05003991,
0,
0
],
[
0,
2.05003991,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "C", "attached":... | [
"Tb",
"Ga",
"Ga",
"Ru",
"Ru",
"C"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.3333333333333333,
0.3333333333333333,
0.16666666666666666
] | [
[
0.10756891,
0,
0
],
[
0,
0.10756891,
0
],
[
0,
0,
0.28628194
]
] | -40.889792 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00192061
],
[
0,
0,
-0.00192061
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 2.430716 | pbe | true | 9681412f82195c8d25271cbd20fd3b5f_123_Tb1Ga2Ru2C1 |
[
"C",
"Ge",
"Ho",
"S"
] | 8 | A4B2CD | CGeHo4S2 | Ho4 Ge1 C1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
5.50109789,
0.00278115,
0
],
[
-0.00276077,
5.5010979,
0
],
[
-2.74916856,
-2.75193953,
5.56551167
]
] | agm004810531 | [
[
2.750548944999999,
0.0013905702773949122,
5.2567430933010035
],
[
2.7505489450000002,
0.0013905747226054229,
0.30876857669899643
],
[
2.74916856,
2.7519395224938266,
2.7896282401203494
],
[
-1.515548779026517e-16,
-2.493825892288629e-9,
2.775883429879650... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ho", "attached": ... | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ge",
"C",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.5,
0.25
] | [
[
0.32422093,
0.0000012,
0
],
[
0.0000012,
0.32422096,
0
],
[
0,
0,
0.0203806
]
] | -50.622291 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00102481
],
[
0,
0,
-0.00102481
],
[
0,
0,
-0.00391287
],
[
0,
0,
0.00391287
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 1.991984 | pbe | true | 3ca23274b81350212d6e267ed7eefc0e_119_Ho4Ge1C1S2 |
[
"C",
"H",
"K",
"O"
] | 12 | A3BCD | CHKO3 | K2 H2 C2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
3.79456717,
0.10426071,
-0.11851306
],
[
-0.25426452,
5.71748082,
0.03601323
],
[
-1.77421734,
-2.56990821,
7.46681344
]
] | agm003211498 | [
[
-0.8678965596246305,
0.21607130007214978,
5.676080025064561
],
[
2.633981869624631,
3.03576201992785,
1.708233584935439
],
[
-0.052840738142324636,
-0.741484400452963,
7.210064134042038
],
[
1.8189260481423246,
3.9933177204529624,
0.1742494759579625
],... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": nul... | [
"C",
"C",
"H",
"H",
"K",
"K",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
0.6604325,
-0.05574775,
-0.5479076
],
[
-0.05574759,
0.92180645,
-0.154612
],
[
-0.5479074,
-0.15461199,
0.9382308
]
] | -75.626847 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00153678,
0.00150227,
-0.00156506
],
[
0.00153678,
-0.00150227,
0.00156506
],
[
0.00052735,
-0.00183779,
-0.00215578
],
[
-0.00052735,
0.00183779,
0.00215578
],
[
0.00102017,
0.00059862,
0.00012446
],
[
-0.00102017,
-0.0005... | 0 | 0 | pbe | true | 9a21a9e2347a90f2f0551eb000f62526_2_K2H2C2O6 |
[
"C",
"Hf",
"Mg",
"N"
] | 5 | A2BCD | CHfMgN2 | Hf1 Mg1 C1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.1709164,
0,
0
],
[
0,
4.26677567,
0
],
[
0,
0,
4.1709164
]
] | agm001544991 | [
[
2.0854582,
2.133387835,
2.0854582
],
[
0,
0,
0
],
[
0,
2.133387835,
0
],
[
0,
0,
2.0854582
],
[
2.0854582,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "C", "attached":... | [
"Mg",
"Hf",
"C",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-3.099339,
0,
0
],
[
0,
2.0883794,
0
],
[
0,
0,
-3.099339
]
] | -33.735364 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000051 | 2.857738 | pbe | true | b4375f730a558b6eef0d4d81879093b0_123_Hf1Mg1C1N2 |
[
"C",
"Hf",
"Os",
"Si"
] | 7 | A2B2C2D | CHf2Os2Si2 | Hf2 Si2 Os2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
3.90695782,
-0.00153749,
0.00015059
],
[
1.95140081,
5.25107331,
0.08796094
],
[
1.95324491,
1.242415,
5.1804353
]
] | agm002388895 | [
[
3.907247712411084,
1.7549535589377685,
3.674710987544972
],
[
3.904355827588916,
4.736997261062231,
1.5938358424550276
],
[
1.952831895638718,
2.4433879308018187,
1.7474960576444545
],
[
5.858771644361282,
4.048562889198181,
3.5210507723555455
],
[
... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Si", "attached"... | [
"Hf",
"Hf",
"Si",
"Si",
"Os",
"Os",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
[
-0.03528876,
-0.00311948,
-0.00367629
],
[
-0.00311897,
0.1642788,
0.07076365
],
[
-0.00367583,
0.07076472,
-0.06447345
]
] | -66.136414 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00016088,
0.00138654,
-0.00146968
],
[
-0.00016088,
-0.00138654,
0.00146968
],
[
0.00011994,
0.00241907,
-0.00331044
],
[
-0.00011994,
-0.00241907,
0.00331044
],
[
0.00001529,
-0.00466081,
0.00155421
],
[
-0.00001529,
0.0046... | 0 | 2.035353 | pbe | true | a9b9a45421b3926e52082a2147aa9c0a_12_Hf2Si2Os2C1 |
[
"C",
"Hg",
"Ho",
"S"
] | 12 | A6B3C2D | C3HgHo6S2 | Ho6 Hg1 C3 S2 | 4 | [
1,
1,
1
] | 3 | [
[
3.6968792,
0,
0
],
[
0,
7.90670789,
-0.04257305
],
[
-1.8484396,
-2.61414137,
8.0267553
]
] | agm004609816 | [
[
-1.848439605132896e-8,
5.767524806256773,
5.078444738530254
],
[
1.848437733076004,
3.922994777943659,
2.5803082149846537
],
[
1.848439618484396,
-0.4749582862567734,
2.905737511469745
],
[
1.8484414484396,
-0.24067720599723338,
7.806251975833611
],
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ho", "attached": ... | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Hg",
"C",
"C",
"C",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.08333333333333333,
0.5,
0.16666666666666666
] | [
[
0.00222305,
0,
0
],
[
0,
0.14625369,
-0.11532287
],
[
0,
-0.11532294,
0.10521493
]
] | -74.77154 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00281376,
0.00121096
],
[
0,
0.00245588,
-0.00070398
],
[
0,
0.00281376,
-0.00121096
],
[
0,
-0.00241751,
0.00166339
],
[
0,
0.00241751,
-0.00166339
],
[
0,
-0.00245588,
0.00070398
],
[
0,
0,
0
],
... | 0.000062 | 4.623701 | pbe | true | bd22bb88222078f0267f1201f2e81957_12_Ho6Hg1C3S2 |
[
"C",
"Ho",
"Os",
"Sm"
] | 12 | A2B2CD | C2HoOsSm2 | Sm4 Ho2 Os2 C4 | 4 | [
1,
1,
1
] | 3 | [
[
3.7836534,
0,
0
],
[
0,
5.63500519,
0
],
[
0,
0,
11.16608866
]
] | agm004756879 | [
[
1.8918267,
0.2910428338587252,
2.3269660908325145
],
[
0,
3.1085454288587253,
3.256078239167485
],
[
1.8918267,
5.343962356141275,
8.839122569167486
],
[
0,
2.526459761141275,
7.910010420832514
],
[
1.8918267,
2.817502595,
0
],
[
... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sm", "attached"... | [
"Sm",
"Sm",
"Sm",
"Sm",
"Ho",
"Ho",
"Os",
"Os",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
0.09840668,
0,
0
],
[
0,
0.23234598,
0
],
[
0,
0,
-0.05117756
]
] | -88.789633 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00385651,
-0.00177469
],
[
0,
-0.00385651,
0.00177469
],
[
0,
0.00385651,
0.00177469
],
[
0,
0.00385651,
-0.00177469
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,... | 0.000069 | 8.3583 | pbe | true | 8872be79e48b3fd5c25741103887de33_58_Sm4Ho2Os2C4 |
[
"C",
"Ho",
"S",
"Tb"
] | 4 | ABCD | CHoSTb | Tb1 Ho1 C1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
3.77672921,
0,
0
],
[
0,
3.77672921,
0
],
[
0,
0,
5.30362014
]
] | agm005199476 | [
[
1.888364605,
1.888364605,
2.65181007
],
[
0,
0,
0
],
[
1.888364605,
1.888364605,
0
],
[
0,
0,
2.65181007
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": ... | [
"Tb",
"Ho",
"C",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.14079124,
0,
0
],
[
0,
0.14079124,
0
],
[
0,
0,
0.03629236
]
] | -26.844158 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 | 1.115571 | pbe | true | 31f503ae7e2e15fb77cb491fbd254515_123_Tb1Ho1C1S1 |
[
"C",
"I",
"Ir",
"Pr"
] | 16 | A8B4C3D | CI4Ir3Pr8 | Pr8 Ir3 C1 I4 | 4 | [
1,
1,
1
] | 3 | [
[
8.37094052,
0,
0
],
[
0,
9.43017686,
0.73212827
],
[
-4.18547026,
-4.18414368,
5.92309966
]
] | agm004735011 | [
[
-2.198541432454751,
2.3639904480547225,
6.179182378730895
],
[
4.791228379658037e-17,
4.561301330529185,
3.071038107013159
],
[
-2.1661895731340338e-16,
0.6660779585458781,
3.425102870418872
],
[
2.198541432454752,
2.3639904480547225,
6.179182378730895
... | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Ir",
"Ir",
"Ir",
"C",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.0625,
0.25,
0.1875,
0.5
] | [
[
-0.09314849,
0,
0
],
[
0,
-0.15278707,
-0.01811748
],
[
0,
-0.0181175,
-0.08777686
]
] | -93.596164 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00031719,
0.00147168,
-0.0008549
],
[
0,
0.00141782,
-0.00224962
],
[
0,
0.00201696,
0.00254803
],
[
-0.00031719,
0.00147168,
-0.0008549
],
[
0.00031719,
-0.00147168,
0.0008549
],
[
0,
-0.00201696,
-0.00254803
],
[
... | -0.000033 | 9.540503 | pbe | true | 1446a68cb9b0d913d6816f2f84e3c078_166_Pr8Ir3C1I4 |
[
"C",
"I",
"Rb",
"Re"
] | 10 | A6B2CD | CI6Rb2Re | Rb2 Re1 C1 I6 | 4 | [
1,
1,
1
] | 3 | [
[
7.80441328,
0,
0
],
[
0,
7.80441328,
0
],
[
3.90220664,
3.90220664,
6.13226663
]
] | agm004479598 | [
[
3.9022066400000006,
3.9022066400000006,
3.390279532667166
],
[
7.8044132799999995,
7.8044132799999995,
2.7419870973328346
],
[
1.9914711794260034,
1.9914711794260034,
0
],
[
5.812942100573998,
5.812942100573998,
0
],
[
5.812942100573998,
1.99... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
"I",
"I",
"I",
"I",
"Re",
"C",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.2,
0.1
] | [
[
2.4256291,
0,
0
],
[
0,
2.4256291,
0
],
[
0,
0,
0.18424894
]
] | -32.010106 | [
0.042,
0.042,
0.042,
0.042,
0.036,
0.036,
2.599,
0.739,
0.003,
0.003
] | [
[
0,
0,
-0.0270427
],
[
0,
0,
0.0270427
],
[
0.01588771,
0.01588771,
0
],
[
-0.01588771,
-0.01588771,
0
],
[
-0.01588771,
0.01588771,
0
],
[
0.01588771,
-0.01588771,
0
],
[
0,
0,
0
],
[
0,
0,
... | 5.000029 | 1.767681 | pbe | true | 56856314381a25538e306b8bb970d114_139_Rb2Re1C1I6 |
[
"C",
"In",
"Rh",
"Ru"
] | 5 | A2BCD | C2InRhRu | In1 Ru1 Rh1 C2 | 4 | [
1,
1,
1
] | 3 | [
[
3.84511473,
0,
0
],
[
0,
5.5733838,
0
],
[
0,
0,
3.84511473
]
] | agm001570238 | [
[
0,
2.7866919,
0
],
[
0,
0,
1.922557365
],
[
1.922557365,
0,
0
],
[
0,
0,
0
],
[
1.922557365,
2.7866919,
1.922557365
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ru",
"C",
"C",
"Rh",
"In"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.617499,
0,
0
],
[
0,
1.5259953,
0
],
[
0,
0,
3.617499
]
] | -29.803086 | [
1.111,
-0.04,
-0.018,
0.004,
-0.05
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.971858 | 3.913482 | pbe | true | 4090c8660c3ce37437099fdf04499501_123_In1Ru1Rh1C2 |
[
"C",
"K",
"Te",
"V"
] | 5 | A2BCD | CKTe2V | K1 V1 Te2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
5.97910377,
0,
0
],
[
0,
4.68615744,
0
],
[
0,
0,
5.97910377
]
] | agm001492017 | [
[
0,
0,
0
],
[
0,
0,
2.989551885
],
[
2.989551885,
0,
0
],
[
0,
2.34307872,
0
],
[
2.989551885,
2.34307872,
2.989551885
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "C", "attached": n... | [
"K",
"Te",
"Te",
"C",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.76633537,
0,
0
],
[
0,
0.76942927,
0
],
[
0,
0,
-0.76633537
]
] | -14.8285 | [
0.043,
0.007,
0.088,
0.959,
-2.972
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -1.356796 | 11.373428 | pbe | true | 9c457e64dd3a9c759ea96a113164e0d2_123_K1V1Te2C1 |
[
"C",
"Ir",
"N",
"S"
] | 5 | A2BCD | CIrN2S | Ir1 C1 S1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.69641579,
0,
0
],
[
0,
3.69641579,
0
],
[
0,
0,
5.33562344
]
] | agm001729410 | [
[
0,
0,
2.66781172
],
[
0,
0,
0
],
[
1.848207895,
1.848207895,
2.66781172
],
[
0,
1.848207895,
0
],
[
1.848207895,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "C", "attached": n... | [
"S",
"Ir",
"C",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.5045476,
0,
0
],
[
0,
0.5045476,
0
],
[
0,
0,
0.9148159
]
] | -28.73306 | [
-0.052,
0.015,
0.447,
0.157,
0.157
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.250729 | 2.280959 | pbe | true | e3aa226ca9116e5fa20a8646c984405f_123_Ir1C1S1N2 |
[
"C",
"La",
"Sr",
"Tl"
] | 5 | A2BCD | CLa2SrTl | Sr1 La2 Tl1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
5.1993088,
0,
0
],
[
0,
5.1993088,
0
],
[
0,
0,
5.45898889
]
] | agm001640954 | [
[
0,
0,
2.729494445
],
[
2.5996544,
2.5996544,
2.729494445
],
[
0,
0,
0
],
[
0,
2.5996544,
0
],
[
2.5996544,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Tl",
"C",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-0.01870489,
0,
0
],
[
0,
-0.01870489,
0
],
[
0,
0,
0.14015315
]
] | -23.870375 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 6.794615 | pbe | true | e7df143d4d0bed3cf21383b7cfd46cbe_123_Sr1La2Tl1C1 |
[
"C",
"Mo",
"Sc",
"Sn"
] | 5 | A2BCD | CMoSc2Sn | Sc2 Sn1 Mo1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.57365874,
0,
0
],
[
0,
4.57365874,
0
],
[
0,
0,
4.13046069
]
] | agm001618895 | [
[
0,
2.28682937,
0
],
[
2.28682937,
0,
0
],
[
0,
0,
0
],
[
0,
0,
2.065230345
],
[
2.28682937,
2.28682937,
2.065230345
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"C",
"Mo",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.3013623,
0,
0
],
[
0,
0.3013623,
0
],
[
0,
0,
-0.2727819
]
] | -39.149333 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.608151 | pbe | true | 9ec89f087dac09e9063092a2518751f2_123_Sc2Sn1Mo1C1 |
[
"C",
"Mo",
"U",
"V"
] | 12 | A3BCD | C3MoUV | U2 V2 Mo2 C6 | 4 | [
1,
1,
1
] | 3 | [
[
3.09708034,
0,
0
],
[
0,
5.49947157,
0.06744442
],
[
0,
-1.9876895,
7.94635378
]
] | agm005039828 | [
[
2.3228102550000003,
2.177413665740979,
5.592477176471649
],
[
0.774270085,
1.3343684042590214,
2.4213210235283507
],
[
0.774270085,
-0.5731845256757848,
5.024993355625644
],
[
2.3228102550000003,
4.084966595675785,
2.9888048443743562
],
[
0.77427... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "C", "attached": n... | [
"U",
"U",
"V",
"V",
"Mo",
"Mo",
"C",
"C",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.24132942,
0,
0
],
[
0,
0.27730036,
0.06256455
],
[
0,
0.06256438,
-0.00328602
]
] | -121.499803 | [
-0.001,
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00018181,
-0.00197264
],
[
0,
-0.00018181,
0.00197264
],
[
0,
0.00304503,
-0.0058012
],
[
0,
-0.00304503,
0.0058012
],
[
0,
0.00302092,
-0.00060804
],
[
0,
-0.00302092,
0.00060804
],
[
0,
-0.00073482,
... | -0.001722 | 7.704468 | pbe | true | 65b04d044bbf0cf83c35e5f73b2adc18_11_U2V2Mo2C6 |
[
"C",
"N",
"Te",
"W"
] | 5 | A2BCD | CN2TeW | Te1 W1 C1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.82352517,
0,
0
],
[
0,
3.82352517,
0
],
[
0,
0,
5.79729697
]
] | agm001737138 | [
[
1.911762585,
1.911762585,
2.898648485
],
[
0,
0,
2.898648485
],
[
0,
0,
0
],
[
0,
1.911762585,
0
],
[
1.911762585,
0,
0
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "C", "attached": n... | [
"C",
"Te",
"W",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.49211395,
0,
0
],
[
0,
0.49211395,
0
],
[
0,
0,
0.42143503
]
] | -34.75334 | [
0.521,
-0.038,
0.158,
-0.058,
-0.058
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.025103 | 3.923727 | pbe | true | 51f5343407b46dfaeb5e387e99a930f7_123_Te1W1C1N2 |
[
"C",
"Ni",
"Os",
"S"
] | 5 | A2BCD | CNiOs2S | Ni1 Os2 C1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
4.62413915,
0,
0
],
[
0,
3.90012471,
0
],
[
0,
0,
4.62413915
]
] | agm001573731 | [
[
0,
0,
0
],
[
0,
1.950062355,
0
],
[
0,
0,
2.312069575
],
[
2.312069575,
0,
0
],
[
2.312069575,
1.950062355,
2.312069575
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "C", "attached": n... | [
"Ni",
"S",
"Os",
"Os",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
3.3389075,
0,
0
],
[
0,
1.512323,
0
],
[
0,
0,
3.3389075
]
] | -27.462986 | [
0.39,
0.041,
2.155,
1.722,
-0.32
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.990401 | 5.479288 | pbe | true | eca80fec6371b9dd4ea11a74a0ebf0af_123_Ni1Os2C1S1 |
[
"C",
"P",
"S",
"Zr"
] | 5 | A2BCD | CPS2Zr | Zr1 P1 C1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
4.16382777,
0,
0
],
[
0,
4.16382777,
0
],
[
0,
0,
4.11194852
]
] | agm001775633 | [
[
0,
0,
2.05597426
],
[
0,
2.081913885,
0
],
[
2.081913885,
0,
0
],
[
0,
0,
0
],
[
2.081913885,
2.081913885,
2.05597426
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "C", "attached": n... | [
"P",
"S",
"S",
"C",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.09431602,
0,
0
],
[
0,
0.09431602,
0
],
[
0,
0,
0.10324212
]
] | -29.093873 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00003 | 2.422039 | pbe | true | aceff9ef411185c9775083b0548812e1_123_Zr1P1C1S2 |
[
"C",
"Re",
"S",
"Ta"
] | 5 | A2BCD | CReS2Ta | Ta1 Re1 C1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
4.62538729,
0,
0
],
[
0,
5.11008061,
0
],
[
0,
0,
4.62538729
]
] | agm001528727 | [
[
0,
2.555040305,
0
],
[
0,
0,
2.312693645
],
[
2.312693645,
0,
0
],
[
2.312693645,
2.555040305,
2.312693645
],
[
0,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": ... | [
"Re",
"S",
"S",
"C",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.1322699,
0,
0
],
[
0,
-0.74965745,
0
],
[
0,
0,
1.1322699
]
] | -30.604706 | [
-0.514,
-0.087,
-0.09,
0.605,
0.112
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.480577 | 7.622256 | pbe | true | c760b563570c1b6302a8a5192cd64899_123_Ta1Re1C1S2 |
[
"C",
"Sb",
"Sc",
"Sn"
] | 10 | A6B2CD | CSbSc6Sn2 | Sc6 Sn2 Sb1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.98465579,
0,
0
],
[
0,
4.98465579,
0
],
[
0,
0,
9.6544754
]
] | agm004984087 | [
[
2.492327895,
0,
0
],
[
2.492327895,
0,
4.8272377
],
[
0,
2.492327895,
0
],
[
0,
2.492327895,
4.8272377
],
[
2.492327895,
2.492327895,
6.945581371113288
],
[
2.492327895,
2.492327895,
2.7088940288867125
],
[
0,
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sn",
"Sn",
"Sb",
"C"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.2
] | [
[
0.05764199,
0,
0
],
[
0,
0.05764199,
0
],
[
0,
0,
0.06851748
]
] | -62.326829 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00293595
],
[
0,
0,
-0.00293595
],
[
0,
0,
-0.00260156
],
[
0,
0,
0.00260156
],
[
0,
0,
0
],
[
0,
0,
... | -0.000019 | 7.636297 | pbe | true | 90d4d1dec9a967303cb140d1013dd327_123_Sc6Sn2Sb1C1 |
[
"C",
"Si",
"Ta",
"Tc"
] | 5 | A2BCD | CSiTaTc2 | Ta1 Si1 Tc2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.83056689,
0,
0
],
[
0,
3.95942985,
0
],
[
0,
0,
4.83056689
]
] | agm001491879 | [
[
0,
1.979714925,
0
],
[
2.415283445,
1.979714925,
2.415283445
],
[
0,
0,
2.415283445
],
[
2.415283445,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Si",
"Tc",
"Tc",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.66061586,
0,
0
],
[
0,
-3.3088026,
0
],
[
0,
0,
0.66061586
]
] | -37.515523 | [
0,
0,
0.001,
-0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000041 | 6.118008 | pbe | true | 2225484b8906382c00bb60c267491596_123_Ta1Si1Tc2C1 |
[
"Ca",
"Cd",
"Hg",
"Mg"
] | 6 | A2B2CD | CaCdHg2Mg2 | Ca1 Mg2 Cd1 Hg2 | 4 | [
1,
1,
1
] | 3 | [
[
4.96815761,
0,
0
],
[
-2.48407881,
4.3025507,
0
],
[
0,
0,
6.59289924
]
] | agm004743978 | [
[
0,
0,
0
],
[
-2.8174121746189063e-8,
2.868367147675169,
4.447900329342901
],
[
2.484078828174121,
1.434183552324831,
2.144998910657099
],
[
0,
0,
3.29644962
],
[
-2.8174121746189063e-8,
2.868367147675169,
1.4161139467057045
],
[
2... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Mg",
"Mg",
"Cd",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.3333333333333333
] | [
[
3.7721019,
0,
0
],
[
0,
3.7721019,
0
],
[
0,
0,
3.7024505
]
] | -8.576311 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.01656362
],
[
0,
0,
-0.01656362
],
[
0,
0,
0
],
[
0,
0,
-0.00023473
],
[
0,
0,
0.00023473
]
] | -0.000005 | 3.409193 | pbe | true | 577fdd036d31b2f36e01c69f3033d16a_164_Ca1Mg2Cd1Hg2 |
[
"Ca",
"Cd",
"Ir",
"Sn"
] | 5 | A2BCD | Ca2CdIrSn | Ca2 Cd1 Sn1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
5.54020754,
0,
0
],
[
0,
5.54020754,
0
],
[
0,
0,
5.05291479
]
] | agm001643604 | [
[
0,
2.77010377,
0
],
[
2.77010377,
0,
0
],
[
0,
0,
0
],
[
0,
0,
2.526457395
],
[
2.77010377,
2.77010377,
2.526457395
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Ir",
"Sn",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
2.481703,
0,
0
],
[
0,
2.481703,
0
],
[
0,
0,
2.5713913
]
] | -19.324924 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.496498 | pbe | true | 17c9e33cb5101c1933ca6ba63d76752c_123_Ca2Cd1Sn1Ir1 |
[
"Ca",
"Cd",
"Pd",
"Sn"
] | 10 | A4B3C2D | Ca2CdPd4Sn3 | Ca2 Cd1 Sn3 Pd4 | 4 | [
1,
1,
1
] | 3 | [
[
4.56702327,
0,
0
],
[
0,
4.56702327,
0
],
[
0,
0,
10.92954412
]
] | agm004523859 | [
[
2.283511635,
0,
2.6475944081261575
],
[
0,
2.283511635,
8.281949711873843
],
[
2.283511635,
2.283511635,
5.46477206
],
[
0,
0,
5.46477206
],
[
2.283511635,
0,
9.559577461301688
],
[
0,
2.283511635,
1.3699666586983124
],
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Cd",
"Sn",
"Sn",
"Sn",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.4,
0.3
] | [
[
5.372632,
0,
0
],
[
0,
5.372632,
0
],
[
0,
0,
5.309256
]
] | -44.059118 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00158773
],
[
0,
0,
0.00158773
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00254221
],
[
0,
0,
-0.00254221
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00645551
],
[
0... | -0 | 6.636032 | pbe | true | fd792c321828c008a7daabe0fa169fa8_115_Ca2Cd1Sn3Pd4 |
[
"Ca",
"Co",
"Ho",
"Li"
] | 4 | ABCD | CaCoHoLi | Li1 Ca1 Ho1 Co1 | 4 | [
1,
1,
1
] | 3 | [
[
4.91279999,
0,
0
],
[
2.4564,
4.2546096,
0
],
[
2.4564,
1.4182032,
4.0112844
]
] | agm001381929 | [
[
7.3691999925,
4.2546096,
3.0084633
],
[
4.912799995,
2.8364064,
2.0056422
],
[
2.4563999975,
1.4182032,
1.0028211
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Co", "attached"... | [
"Ca",
"Co",
"Ho",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.8208609,
0,
0
],
[
0,
0.8208609,
0
],
[
0,
0,
0.8208609
]
] | -15.158638 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000008 | 2.737337 | pbe | true | ac045f4ee5608361aee3bc7887b87d3f_216_Li1Ca1Ho1Co1 |
[
"Ca",
"Cr",
"Cu",
"Zn"
] | 4 | ABCD | CaCrCuZn | Ca1 Zn1 Cr1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.63083709,
0,
0
],
[
0,
3.5724303,
0
],
[
0,
0,
4.41885949
]
] | agm002051179 | [
[
2.315418545,
1.78621515,
2.820088331891808
],
[
2.315418545,
0,
0.6077199569537681
],
[
0,
1.78621515,
0.6126622303503586
],
[
0,
0,
2.822150790370171
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached"... | [
"Cr",
"Zn",
"Ca",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.5185752,
0,
0
],
[
0,
-1.8805517,
0
],
[
0,
0,
-1.3665625
]
] | -15.926472 | [
3.452,
-0.066,
-0.048,
0.003
] | [
[
0,
0,
-0.00284151
],
[
0,
0,
-0.00292685
],
[
0,
0,
-0.00385923
],
[
0,
0,
0.00962759
]
] | 3.501168 | 1.950562 | pbe | true | 195c9d1588fcd8a1f30f404867588a1a_47_Ca1Zn1Cr1Cu1 |
[
"Ca",
"Cs",
"Er",
"F"
] | 18 | A12B3C2D | Ca3Cs2ErF12 | Cs2 Ca3 Er1 F12 | 4 | [
1,
1,
1
] | 3 | [
[
8.28129057,
0.09364837,
0.06642389
],
[
4.17116665,
7.1547126,
0.06642389
],
[
4.17116665,
2.42796429,
6.7304765
]
] | agm004498346 | [
[
10.186333487877114,
5.929289353894003,
4.205587812756743
],
[
6.437290382122887,
3.7470359061059972,
2.6577364672432573
],
[
4.140645285,
0.046824185,
0.033211945
],
[
2.085583325,
3.5773563,
0.033211945
],
[
2.085583325,
1.213982145,
3.3... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Er", "attached": ... | [
"Cs",
"Cs",
"Ca",
"Ca",
"Ca",
"Er",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.1111111111111111,
0.05555555555555555,
0.6666666666666666
] | [
[
1.624475,
0.0575999,
0.04085506
],
[
0.0575999,
1.5590482,
0.02378103
],
[
0.04085506,
0.02378103,
1.5423878
]
] | -97.041709 | [
-0.001,
-0.001,
-0.004,
-0.004,
-0.004,
-0.004,
0.147,
0.047,
0.047,
0.147,
0.047,
0.147,
0.147,
0.047,
0.047,
0.147,
0.047,
0.147
] | [
[
-0.0032153,
-0.00187157,
-0.00132749
],
[
0.0032153,
0.00187157,
0.00132749
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00137008,
-0.0007975,
0.0034266
],
[
0.00123928,
0.0007213... | 1.304466 | 19.335623 | pbe | true | 953f11ffaa4f38e3fce7477f611f272a_166_Cs2Ca3Er1F12 |
[
"Ca",
"Cu",
"F",
"N"
] | 5 | A2BCD | CaCuF2N | Ca1 Cu1 N1 F2 | 4 | [
1,
1,
1
] | 3 | [
[
4.13309868,
0,
0
],
[
0,
4.13309868,
0
],
[
0,
0,
3.72963499
]
] | agm001694989 | [
[
2.06654934,
2.06654934,
1.864817495
],
[
0,
0,
1.864817495
],
[
0,
0,
0
],
[
0,
2.06654934,
0
],
[
2.06654934,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Ca",
"N",
"Cu",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
2.1757815,
0,
0
],
[
0,
2.1757815,
0
],
[
0,
0,
0.6850631
]
] | -24.487446 | [
0.009,
0.555,
0.366,
0.034,
0.034
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.269429 | 2.056776 | pbe | true | 9c4ca045cfb60c1daa4ddd42db7267fa_123_Ca1Cu1N1F2 |
[
"Ca",
"Cu",
"Li",
"Zn"
] | 10 | A6B2CD | Ca2Cu6LiZn | Li1 Ca2 Zn1 Cu6 | 4 | [
1,
1,
1
] | 3 | [
[
6.47176311,
-0.32727152,
-1.33369507
],
[
-0.27949422,
6.45988646,
1.32644769
],
[
2.16605145,
4.02640371,
4.76526966
]
] | agm004942551 | [
[
3.096134445,
3.06630747,
-0.0036236900000000682
],
[
2.268366849102585,
6.970741275209126,
3.3392907320000784
],
[
6.089953490897415,
3.1882773747908733,
1.4187315479999214
],
[
0,
0,
0
],
[
1.4868632017380876,
4.8579765097795935,
0.68617... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached"... | [
"Li",
"Ca",
"Ca",
"Zn",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
-4.846939,
0.02871062,
-0.1133058
],
[
0.02871039,
-4.90886,
0.11864671
],
[
-0.11330575,
0.11864595,
-4.866403
]
] | -32.337595 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00106567,
0.00107887,
0.00091795
],
[
-0.00106567,
-0.00107887,
-0.00091795
],
[
0,
0,
0
],
[
0.0005071,
0.00056854,
-0.00263806
],
[
0.00232078,
0.00096682,
-0.00143972
],
[
0.00315592,
-0.00162... | 0 | 3.871206 | pbe | true | 8bcae4b4744c50a1d750a983373c5a4a_2_Li1Ca2Zn1Cu6 |
[
"Ca",
"Cu",
"La",
"O"
] | 9 | A5B2CD | CaCu2LaO5 | Ca1 La1 Cu2 O5 | 4 | [
1,
1,
1
] | 3 | [
[
3.8540597,
0,
0
],
[
0,
3.8540597,
0
],
[
0,
0,
7.10297517
]
] | agm005168815 | [
[
0,
0,
0
],
[
0,
0,
3.551487585
],
[
1.92702985,
1.92702985,
1.5439450166832132
],
[
1.92702985,
1.92702985,
5.559030153316787
],
[
0,
1.92702985,
1.571438502673732
],
[
1.92702985,
0,
1.571438502673732
],
[
0,
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Ca",
"La",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] | [
[
0.37126103,
0,
0
],
[
0,
0.37126103,
0
],
[
0,
0,
0.56554765
]
] | -56.579429 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.01364446
],
[
0,
0,
0.01364446
],
[
0,
0,
0.001369
],
[
0,
0,
0.001369
],
[
0,
0,
-0.001369
],
[
0,
0,
-0.001369
],
[
0,
0,
0
]
] | 0 | 1.946506 | pbe | true | c147de8e424c4caca8c59b44c8386e62_123_Ca1La1Cu2O5 |
[
"Ca",
"Cu",
"Mg",
"Sr"
] | 5 | A2BCD | CaCuMg2Sr | Sr1 Ca1 Mg2 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
5.23545068,
0,
0
],
[
0,
5.23545068,
0
],
[
0,
0,
5.56919387
]
] | agm001633323 | [
[
0,
0,
2.784596935
],
[
2.61772534,
2.61772534,
2.784596935
],
[
0,
2.61772534,
0
],
[
2.61772534,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached"... | [
"Sr",
"Ca",
"Mg",
"Mg",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.05001968,
0,
0
],
[
0,
0.05001968,
0
],
[
0,
0,
-0.11980766
]
] | -10.659925 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 4.028722 | pbe | true | 291ec8e4b5cd3a22e4d783ce839c8a7d_123_Sr1Ca1Mg2Cu1 |
[
"Ca",
"Cu",
"Mg",
"Rb"
] | 5 | A2BCD | Ca2CuMgRb | Rb1 Ca2 Mg1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
5.80038024,
0,
0
],
[
0,
5.80038024,
0
],
[
0,
0,
5.35000389
]
] | agm001658970 | [
[
0,
0,
2.675001945
],
[
0,
2.90019012,
0
],
[
2.90019012,
0,
0
],
[
0,
0,
0
],
[
2.90019012,
2.90019012,
2.675001945
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
"Ca",
"Ca",
"Cu",
"Rb"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-0.47240892,
0,
0
],
[
0,
-0.47240892,
0
],
[
0,
0,
-0.5636842
]
] | -10.088802 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 | 4.253761 | pbe | true | 645db3cc45dda11ec77debcdaf95e84a_123_Rb1Ca2Mg1Cu1 |
[
"Ca",
"Cu",
"S",
"Sb"
] | 8 | A4B2CD | CaCu2S4Sb | Ca1 Cu2 Sb1 S4 | 4 | [
1,
1,
1
] | 3 | [
[
5.86246801,
0.24569898,
0
],
[
-0.24143567,
5.86264514,
0
],
[
-2.81051617,
-3.05417206,
5.47049939
]
] | agm004872866 | [
[
2.81051617,
3.05417206,
5.470153982668515
],
[
2.93123119448383,
0.12284643582793987,
2.73546304447621
],
[
-0.12072064551617011,
2.9313195158279397,
2.73546304447621
],
[
-0.000002838621331884083,
-0.000003084713780642864,
5.470436533962008
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Ca",
"Cu",
"Cu",
"Sb",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.5,
0.125
] | [
[
-1.4504495,
-0.1269906,
0
],
[
-0.1269906,
-1.4715899,
0
],
[
0,
0,
-1.3601694
]
] | -35.409206 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00181971
],
[
0,
0,
-0.00017732
],
[
0,
0,
-0.00017732
],
[
0,
0,
0.00218074
],
[
-0.00108499,
-0.00117906,
0.00117373
],
[
-0.00004812,
0.00004428,
-0.00299663
],
[
0.00004812,
-0.00004428,
-0.0029... | -0.000021 | 3.96111 | pbe | true | 69874b812b04fb6968bd08aac05e23f5_121_Ca1Cu2Sb1S4 |
[
"Ca",
"Cu",
"Pt",
"Zn"
] | 12 | A3BCD | CaCuPtZn3 | Ca2 Zn6 Cu2 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
5.47894366,
0,
0
],
[
0,
8.12535382,
0
],
[
0,
-4.06267691,
5.43031811
]
] | agm005042974 | [
[
4.109207745,
-4.062676899382534e-8,
3.2598625894301634
],
[
1.369735915,
4.06267695062677,
2.1704555205698366
],
[
1.369735915,
0.000004062676909886374,
2.0753963358683967
],
[
0,
-1.9324034156058367,
5.43031811
],
[
2.73947183,
5.99508032560... | [{"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": "Cu", "attached"... | [
"Ca",
"Ca",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Cu",
"Cu",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
-0.78862244,
0,
0
],
[
0,
-1.01376,
0
],
[
0,
0,
-1.0016171
]
] | -34.533515 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00170343
],
[
0,
0,
0.00170343
],
[
0,
0,
-0.00213274
],
[
0,
0.00260712,
0
],
[
0,
-0.00260712,
0
],
[
0,
0.00260712,
0
],
[
0,
-0.00260712,
0
],
[
0,
0,
0.00213274
],
[
0,... | 0 | 5.148357 | pbe | true | 501be797e33243f96ada3f8e6e7774b1_63_Ca2Zn6Cu2Pt2 |
[
"Ca",
"Dy",
"Pm",
"Ru"
] | 4 | ABCD | CaDyPmRu | Ca1 Pm1 Dy1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
5.20863517,
0,
0
],
[
2.60431758,
4.51081037,
0
],
[
2.60431758,
1.50360346,
4.2528328
]
] | agm001913324 | [
[
2.6043175825000002,
1.5036034575,
1.0632082
],
[
7.8129527475,
4.5108103725,
3.1896246
],
[
0,
0,
0
],
[
5.2086351650000005,
3.007206915,
2.1264164
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Ca",
"Pm",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.7005063,
0,
0
],
[
0,
1.7005063,
0
],
[
0,
0,
1.7005063
]
] | -20.297117 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 | 3.166095 | pbe | true | ccd3bb08c745dca582fe2c74a54514af_216_Ca1Pm1Dy1Ru1 |
[
"Ca",
"F",
"Rb",
"Tl"
] | 5 | A2BCD | Ca2FRbTl | Rb1 Ca2 Tl1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
7.21380166,
0,
0
],
[
0,
6.14042035,
0
],
[
0,
0,
7.21380166
]
] | agm001522512 | [
[
0,
3.070210175,
0
],
[
0,
0,
3.60690083
],
[
3.60690083,
0,
0
],
[
0,
0,
0
],
[
3.60690083,
3.070210175,
3.60690083
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rb", "attached"... | [
"Tl",
"Ca",
"Ca",
"Rb",
"F"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.10351728,
0,
0
],
[
0,
-0.26448664,
0
],
[
0,
0,
0.10351728
]
] | -6.804796 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 5.848072 | pbe | true | 571092af352ec188894f26f5ffbea089_123_Rb1Ca2Tl1F1 |
[
"Ca",
"Fe",
"Sc",
"Y"
] | 5 | A2BCD | CaFeSc2Y | Ca1 Y1 Sc2 Fe1 | 4 | [
1,
1,
1
] | 3 | [
[
5.01643032,
0,
0
],
[
0,
5.01643032,
0
],
[
0,
0,
5.25764227
]
] | agm001653330 | [
[
0,
0,
2.628821135
],
[
0,
2.50821516,
0
],
[
2.50821516,
0,
0
],
[
2.50821516,
2.50821516,
2.628821135
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sc", "attached"... | [
"Y",
"Sc",
"Sc",
"Ca",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.9775487,
0,
0
],
[
0,
1.9775487,
0
],
[
0,
0,
2.1106882
]
] | -29.398518 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000064 | 4.034727 | pbe | true | 789e8d45cc7e4d09a36f2b9a82a1c317_123_Ca1Y1Sc2Fe1 |
[
"Ca",
"Ga",
"O",
"Pa"
] | 9 | A6BCD | CaGaO6Pa | Ca1 Pa1 Ga1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
4.74367134,
0,
0
],
[
0,
5.49200677,
0
],
[
0,
-2.74600338,
4.75621738
]
] | agm005100730 | [
[
2.37183567,
2.7460034141267005,
1.5854057774792754
],
[
0,
-2.412670075655252e-8,
3.1708116025207245
],
[
2.37183567,
0,
0
],
[
3.488573557335836,
1.7749439598433978,
3.3949227581037205
],
[
3.488573557335836,
-1.0815579136056186,
4.59590... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Ca",
"Pa",
"Ga",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
1.2032467,
0,
0
],
[
0,
0.8295437,
0
],
[
0,
0,
0.8295437
]
] | -65.146397 | [
0,
-0.07,
-0.017,
0.292,
0.292,
0.292,
0.292,
0.292,
0.292
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00116402,
-0.00259972,
0.00130358
],
[
0.00116402,
0.00017092,
-0.00290321
],
[
0.00116402,
0.00242879,
0.00159963
],
[
-0.00116402,
-0.00242879,
0.00159963
],
[... | 2.023276 | 4.468064 | pbe | true | 14073744ea267f6b69de908494ce34a5_149_Ca1Pa1Ga1O6 |
[
"Ca",
"K",
"Pa",
"Te"
] | 8 | A4B2CD | CaK2PaTe4 | K2 Ca1 Pa1 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
4.59265003,
0,
0
],
[
0,
7.93410587,
0.14875484
],
[
0,
-2.77669481,
8.15624618
]
] | agm004835071 | [
[
2.296325015,
-1.388347405,
4.07812309
],
[
0,
2.5787055299999997,
4.15250051
],
[
2.296325015,
3.967052935,
0.07437742
],
[
0,
0,
0
],
[
2.296325015,
1.2245986425362083,
1.7476965089747076
],
[
2.296325015,
3.9328124174637926,... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ca", "attached": ... | [
"K",
"K",
"Ca",
"Pa",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.125,
0.5
] | [
[
0.8703177,
0,
0
],
[
0,
0.69848174,
0.00461024
],
[
0,
0.00461019,
0.76692146
]
] | -35.779047 | [
0,
-0.001,
-0.001,
1.059,
-0.024,
-0.024,
-0.018,
-0.018
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0018907,
-0.00026036
],
[
0,
-0.0018907,
0.00026036
],
[
0,
0.00279654,
0.00218334
],
[
0,
-0.00279654,
-0.00218334
]
] | 1.000377 | 5.542998 | pbe | true | 644f5b14c4d962d4818f916461347280_10_K2Ca1Pa1Te4 |
[
"Ca",
"La",
"Mg",
"Pm"
] | 20 | A5B2C2D | CaLa2Mg5Pm2 | Ca2 La4 Pm4 Mg10 | 4 | [
1,
1,
1
] | 3 | [
[
5.14279912,
0,
0
],
[
0,
10.85481108,
0
],
[
0,
0,
10.85481108
]
] | agm005143964 | [
[
0,
0,
0
],
[
0,
5.42740554,
5.42740554
],
[
0,
7.308580663781117,
1.8811751237811178
],
[
0,
3.5462304162188816,
8.973635956218882
],
[
0,
1.8811751237811178,
3.5462304162188816
],
[
0,
8.973635956218882,
7.308580663781117... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"La",
"La",
"La",
"La",
"Pm",
"Pm",
"Pm",
"Pm",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.5,
0.2
] | [
[
0.5955803,
0,
0
],
[
0,
0.81110585,
0
],
[
0,
0,
0.81110585
]
] | -58.75119 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00179261,
0.00179261
],
[
0,
-0.00179261,
-0.00179261
],
[
0,
0.00179261,
-0.00179261
],
[
0,
-0.00179261,
0.00179261
],
[
0,
0.00197943,
0.00197943
],
[
0,
-0.001... | -0.000904 | 12.361547 | pbe | true | 97563906cebd9c5d0d2847fdc67b79e2_127_Ca2La4Pm4Mg10 |
[
"Ca",
"La",
"Pr",
"Se"
] | 12 | A6B3C2D | CaLa3Pr2Se6 | Ca1 La3 Pr2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
4.27216143,
0,
0
],
[
0,
8.5816824,
0.32929667
],
[
-2.13608072,
-2.44954034,
8.99018473
]
] | agm004607199 | [
[
2.136080715,
0,
0
],
[
2.136080715,
4.2908412,
0.164648335
],
[
2.13608069032803,
-0.18045861542452432,
6.008914006983461
],
[
1.9671969805458594e-8,
6.312600675424524,
3.310567393016539
],
[
2.1360806903348544,
4.056688901403075,
6.15910... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pr", "attached"... | [
"Ca",
"La",
"La",
"La",
"Pr",
"Pr",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.25,
0.16666666666666666,
0.5
] | [
[
0.6575716,
0,
0
],
[
0,
0.62440264,
0.00372955
],
[
0,
0.00372964,
0.65282357
]
] | -70.602242 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00177157,
-0.00258003
],
[
0,
0.00177157,
0.00258003
],
[
0,
-0.00068761,
-0.00550824
],
[
0,
0.00068761,
0.00550824
],
[
0,
-0.00173744,
0.00069086
],
[
0,
0.002... | -0.000437 | 5.467345 | pbe | true | 851a0eee87fdc110810550ef7cdee5a6_12_Ca1La3Pr2Se6 |
[
"Ca",
"Mg",
"Nd",
"Tl"
] | 4 | ABCD | CaMgNdTl | Ca1 Nd1 Mg1 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
5.49982806,
0,
0
],
[
2.74991403,
4.76299082,
0
],
[
2.74991403,
1.58766361,
4.49059081
]
] | agm001392323 | [
[
5.49982806,
3.175327215,
2.245295405
],
[
0,
0,
0
],
[
2.74991403,
1.5876636075,
1.1226477025
],
[
8.24974209,
4.7629908225,
3.3679431074999995
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ca", "attached"... | [
"Mg",
"Tl",
"Nd",
"Ca"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.0850062,
0,
0
],
[
0,
2.0850062,
0
],
[
0,
0,
2.0850062
]
] | -11.858867 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 | 2.001186 | pbe | true | 747b80402363db68c09a148b9ae88e03_216_Ca1Nd1Mg1Tl1 |
[
"Ca",
"Mg",
"Se",
"Tb"
] | 8 | A4B2CD | Ca2MgSe4Tb | Ca2 Tb1 Mg1 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
4.08431138,
0,
0
],
[
0,
7.15686405,
0.12802803
],
[
0,
-2.50034974,
6.66868084
]
] | agm004824240 | [
[
2.04215569,
-1.25017487,
3.33434042
],
[
0,
2.328257155,
3.3983544350000003
],
[
2.04215569,
3.578432025,
0.064014015
],
[
0,
0,
0
],
[
2.04215569,
1.110496145582366,
1.5796930256160835
],
[
2.04215569,
3.5460181644176347,
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Tb",
"Mg",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.5,
0.125
] | [
[
0.49725765,
0,
0
],
[
0,
0.37652123,
-0.02328471
],
[
0,
-0.02328478,
0.33389974
]
] | -37.941339 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0004737,
0.0009962
],
[
0,
-0.0004737,
-0.0009962
],
[
0,
-0.0027587,
0.00010948
],
[
0,
0.0027587,
-0.00010948
]
] | -0.000009 | 2.561699 | pbe | true | 2041700690dc0e40aaa6d7d5b48b88d4_10_Ca2Tb1Mg1Se4 |
[
"Ca",
"Mn",
"Pd",
"Sr"
] | 5 | A2BCD | CaMn2PdSr | Sr1 Ca1 Mn2 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.873349,
0,
0
],
[
0,
5.60043152,
0
],
[
0,
0,
4.873349
]
] | agm001591501 | [
[
0,
0,
0
],
[
0,
2.80021576,
0
],
[
0,
0,
2.4366745
],
[
2.4366745,
0,
0
],
[
2.4366745,
2.80021576,
2.4366745
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ca", "attached"... | [
"Sr",
"Ca",
"Mn",
"Mn",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
2.0613291,
0,
0
],
[
0,
2.4129906,
0
],
[
0,
0,
2.0613291
]
] | -18.813812 | [
-0.224,
-0.108,
3.078,
3.862,
-0.01
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.637099 | 3.449888 | pbe | true | a163a6ba666ae40e4e42c117ae6f2ab5_123_Sr1Ca1Mn2Pd1 |
[
"Ca",
"Mo",
"O",
"Tb"
] | 20 | A6B2CD | Ca2MoO6Tb | Ca4 Tb2 Mo2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.63071206,
0.06318809,
-0.02820983
],
[
0.06517425,
5.85324416,
0.00104341
],
[
0.00855836,
0.00199542,
8.16906395
]
] | agm004953096 | [
[
0.1628945275058056,
5.510182934694547,
2.0674820016178685
],
[
2.892414602035381,
3.245458221904939,
6.1373386816825555
],
[
5.541550142494194,
0.4082447353054531,
6.074415528382132
],
[
2.8120300679646184,
2.6729694480950608,
2.0045588483174446
],
[... | [{"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": "Mo", "attached": ... | [
"Ca",
"Ca",
"Ca",
"Ca",
"Tb",
"Tb",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
0.49756935,
0.11347118,
-0.16537449
],
[
0.11347108,
0.5489573,
-0.00298088
],
[
-0.16537456,
-0.00298121,
0.665371
]
] | -145.501397 | [
0.001,
0.005,
0.001,
0.005,
0.011,
0.015,
0.943,
0.932,
0.022,
-0.02,
0.022,
-0.02,
0.017,
-0.022,
0.017,
-0.022,
0.017,
0.016,
0.017,
0.016
] | [
[
0.00176259,
-0.00016921,
-0.00376261
],
[
0.00264885,
0.00039792,
-0.00160718
],
[
-0.00176259,
0.00016921,
0.00376261
],
[
-0.00264885,
-0.00039792,
0.00160718
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | 2.000001 | -0.00082 | pbe | true | 54b2470eeee91cf12134a6be3301c25f_2_Ca4Tb2Mo2O12 |
[
"Ca",
"N",
"Pa",
"Sm"
] | 12 | A6B3C2D | CaN6Pa2Sm3 | Ca1 Sm3 Pa2 N6 | 4 | [
1,
1,
1
] | 3 | [
[
3.56193097,
0,
0
],
[
0,
7.09599558,
0.22689348
],
[
-1.78096548,
-2.0735988,
7.41375311
]
] | agm004621713 | [
[
1.780965485,
0,
0
],
[
1.780965485,
3.54799779,
0.11344674
],
[
1.7809654883464987,
-0.21851376944978576,
4.999413134625903
],
[
1.6535010189656486e-9,
5.240910549449786,
2.641233455374097
],
[
1.7809654883604795,
3.376260173733815,
5.135... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached"... | [
"Ca",
"Sm",
"Sm",
"Sm",
"Pa",
"Pa",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.16666666666666666,
0.25
] | [
[
0.10449919,
0,
0
],
[
0,
0.49720892,
0.14764994
],
[
0,
0.1476501,
0.20247702
]
] | -103.447158 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0022027,
0.00079165
],
[
0,
-0.0022027,
-0.00079165
],
[
0,
-0.00389919,
0.00211506
],
[
0,
0.00389919,
-0.00211506
],
[
0,
-0.00115715,
0.0009107
],
[
0,
-0.00177... | -0.000044 | 5.052354 | pbe | true | eeb89b56539b83c0f0eca41af56621c9_12_Ca1Sm3Pa2N6 |
[
"Ca",
"N",
"Pu",
"Tc"
] | 16 | A4B2CD | CaN4Pu2Tc | Ca2 Pu4 Tc2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
3.43826689,
0,
0
],
[
-1.71913345,
5.81833908,
0
],
[
0,
0,
12.05754948
]
] | agm004784159 | [
[
-7.601503742465281e-10,
0.8845625557995265,
9.04316211
],
[
1.7191334407601504,
4.933776524200474,
3.01438737
],
[
1.3498096639665819e-8,
4.2977019065112545,
6.614898731299519
],
[
1.7191334265019036,
1.5206371734887463,
0.5861239912995192
],
[
1... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pu", "attached"... | [
"Ca",
"Ca",
"Pu",
"Pu",
"Pu",
"Pu",
"Tc",
"Tc",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.25,
0.125
] | [
[
0.46950907,
0,
0
],
[
0,
0.7026213,
0
],
[
0,
0,
0.38596222
]
] | -162.21425 | [
0.013,
0.013,
4.337,
4.337,
4.337,
4.337,
-0.064,
-0.064,
-0.143,
-0.143,
-0.143,
-0.143,
-0.238,
-0.238,
-0.043,
-0.043
] | [
[
0,
0.00216597,
0
],
[
0,
-0.00216597,
0
],
[
0,
-0.00176415,
-0.00394871
],
[
0,
0.00176415,
-0.00394871
],
[
0,
0.00176415,
0.00394871
],
[
0,
-0.00176415,
0.00394871
],
[
0,
0.00300002,
0
],
[
0,
... | 16.644506 | 23.23197 | pbe | true | be208468351ea4dbc7d12ec6c56d8c16_63_Ca2Pu4Tc2N8 |
[
"Ca",
"Nd",
"Pm",
"Tb"
] | 16 | A4B2CD | CaNdPm2Tb4 | Ca2 Tb8 Pm4 Nd2 | 4 | [
1,
1,
1
] | 3 | [
[
9.4860398,
-0.0237859,
-1.81194378
],
[
-0.03044593,
9.48601753,
-1.8119576
],
[
-6.00928001,
-6.01348941,
8.4892848
]
] | agm004871123 | [
[
1.7231180065777152,
1.724373175334676,
2.4327201101469402
],
[
3.4767289158750723,
-6.037251295712884,
6.677320493047881
],
[
2.3412767869737015,
7.0589605313081805,
-1.7685429107724924
],
[
4.151848146688975,
-0.6456270553975053,
2.389296064249206
],
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached"... | [
"Ca",
"Ca",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Pm",
"Pm",
"Pm",
"Pm",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.25,
0.5
] | [
[
0.27492717,
0.08825771,
-0.01269334
],
[
0.08825777,
0.27775759,
-0.01460978
],
[
-0.0126935,
-0.01460988,
0.39719257
]
] | -63.011701 | [
0,
0,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003,
0.003
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00103691,
-0.00051723,
-0.00052949
],
[
-0.00213851,
-0.00169397,
0.00434539
],
[
0.00213851,
0.00169397,
-0.00434539
],
[
0.00103691,
0.00051723,
0.00052949
],
[
0.00420743,
-0.001... | 0.062906 | 37.123146 | pbe | true | c4c189f3cfc6a91349cc654521fac923_15_Ca2Tb8Pm4Nd2 |
[
"Ca",
"O",
"Ta",
"V"
] | 20 | A6B2CD | Ca2O6TaV | Ca4 Ta2 V2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
7.74658724,
0,
0
],
[
0,
5.50394693,
-0.00095539
],
[
0,
0.01237697,
5.67170914
]
] | agm003226362 | [
[
5.80994043,
5.458266825091844,
0.2363187122499465
],
[
5.80994043,
2.8377995452327522,
3.177241273275235
],
[
1.93664681,
2.6785243547672475,
2.493512476724765
],
[
1.93664681,
0.058057074908156495,
5.434435037750053
],
[
0,
0.006188485,
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ta",
"Ta",
"V",
"V",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.79539406,
0,
0
],
[
0,
1.292595,
-0.0684621
],
[
0,
-0.06846194,
0.800352
]
] | -162.387445 | [
0.002,
0.003,
0.003,
0.002,
0.047,
0.047,
1.921,
1.921,
-0.002,
-0.002,
-0.002,
-0.002,
0,
-0.002,
-0.002,
-0.002,
-0.115,
-0.002,
-0.115,
0
] | [
[
0,
0.00312451,
0.00401652
],
[
0,
-0.00389148,
-0.00220185
],
[
0,
0.00389148,
0.00220185
],
[
0,
-0.00312451,
-0.00401652
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.... | 4.000002 | 0.060372 | pbe | true | 0a7ae50aaeea8c40abed48e06bfefce6_11_Ca4Ta2V2O12 |
[
"Cd",
"Ce",
"Mn",
"O"
] | 20 | A6B2CD | Cd2CeMnO6 | Ce2 Mn2 Cd4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.54206871,
0,
-0.03355946
],
[
0,
5.69084058,
0
],
[
-0.00055528,
0,
8.05931401
]
] | agm004948753 | [
[
2.771034355,
0,
-0.01677973
],
[
-0.00027764,
2.84542029,
4.029657005
],
[
2.7707567149999996,
0,
4.012877275
],
[
0,
2.84542029,
0
],
[
0.0546882324573613,
5.4470430915754084,
2.035753659767937
],
[
2.8254449474573615,
3.0892... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ce", "attached"... | [
"Ce",
"Ce",
"Mn",
"Mn",
"Cd",
"Cd",
"Cd",
"Cd",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.1,
0.6
] | [
[
0.891224,
0,
-0.04442354
],
[
0,
1.1265649,
0
],
[
-0.04442338,
0,
0.9857878
]
] | -125.614268 | [
0.015,
0.015,
3.187,
3.187,
0.01,
0.01,
0.01,
0.01,
-0.052,
-0.052,
-0.052,
-0.052,
-0.055,
-0.055,
-0.055,
-0.055,
-0.056,
-0.056,
-0.056,
-0.056
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00073059,
0.00013785,
-0.00070443
],
[
0.00073059,
-0.00013785,
-0.00070443
],
[
-0.00073059,
-0.00013785,
0.00070443
],
[
-0.00073059,
0.00... | 5.915065 | 0 | pbe | true | 1e01ab2adfabde59730d5ce1fd4292b4_14_Ce2Mn2Cd4O12 |
[
"Cd",
"Co",
"Ni",
"O"
] | 8 | A4B2CD | CdCo2NiO4 | Cd1 Co2 Ni1 O4 | 4 | [
1,
1,
1
] | 3 | [
[
4.43364464,
0.24815977,
0
],
[
-0.23486983,
4.43436853,
0
],
[
-2.09938741,
-2.34126415,
4.40703486
]
] | agm004850316 | [
[
1.835720885104751,
2.047219821921502,
4.40703486
],
[
-0.3756305547810629,
1.929241130820553,
2.20351743
],
[
1.9586266802189372,
-0.16386324917944695,
2.20351743
],
[
1.8403009136674995,
2.0523275237911425,
0
],
[
4.04975092118623,
2.1723192... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Co", "attached": ... | [
"Cd",
"Co",
"Co",
"Ni",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.125,
0.5
] | [
[
0.6934353,
-0.03978711,
0
],
[
-0.03978711,
0.6847409,
0
],
[
0,
0,
0.747689
]
] | -40.888302 | [
0.005,
2.743,
2.743,
1.777,
0.133,
0.133,
0.16,
0.16
] | [
[
0.00096083,
0.00107153,
0
],
[
-0.00088308,
-0.00098482,
0
],
[
-0.00088308,
-0.00098482,
0
],
[
-0.00028402,
-0.00031674,
0
],
[
-0.00069772,
0.00239951,
0
],
[
0.00246109,
-0.00043297,
0
],
[
-0.00033701,
-0.... | 8.0092 | -0.0238 | pbe | true | 58bbe9e7d0cef547ec53658139627f99_42_Cd1Co2Ni1O4 |