elements
sequencelengths 1
10
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 2
36
| nelements
int8 1
10
| dimension_types
sequencelengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
sequencelengths 3
3
| immutable_id
stringlengths 6
13
| cartesian_site_positions
sequencelengths 1
444
| species
stringlengths 138
1.39k
| species_at_sites
sequencelengths 1
444
| last_modified
stringlengths 19
19
| elements_ratios
sequencelengths 1
10
| stress_tensor
sequencelengths 0
3
| energy
float64 -2,846.53
7.04k
| magnetic_moments
sequencelengths 0
444
| forces
sequencelengths 0
444
| total_magnetization
float64 -340.3
383
⌀ | dos_ef
float64 -14.23
392
⌀ | functional
stringclasses 1
value | cross_compatibility
bool 2
classes | entalpic_fingerprint
stringlengths 37
62
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ga",
"Nd",
"Tl"
] | 16 | A12B3C | GaNd12Tl3 | Nd12 Tl3 Ga1 | 3 | [
1,
1,
1
] | 3 | [
[
4.9611502,
0,
0
],
[
0,
4.9611502,
0
],
[
0,
0,
19.86842264
]
] | agm005897946 | [
[
2.4805751,
2.4805751,
0
],
[
2.4805751,
2.4805751,
4.885278554778291
],
[
2.4805751,
2.4805751,
9.93421132
],
[
2.4805751,
2.4805751,
14.983144085221706
],
[
2.4805751,
0,
2.3651370310656
],
[
2.4805751,
0,
7.417438487345919
],
[
2.4805751,
0,
12.45098415265408
],
[
2.4805751,
0,
17.503285608934398
],
[
0,
2.4805751,
2.3651370310656
],
[
0,
2.4805751,
7.417438487345919
],
[
0,
2.4805751,
12.45098415265408
],
[
0,
2.4805751,
17.503285608934398
],
[
0,
0,
4.9117959450547675
],
[
0,
0,
9.93421132
],
[
0,
0,
14.95662669494523
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Tl",
"Tl",
"Tl",
"Ga"
] | 2023-11-16 06:57:59 | [
0.0625,
0.75,
0.1875
] | [
[
1.2940283,
0,
0
],
[
0,
1.2940283,
0
],
[
0,
0,
1.3230227
]
] | -70.764202 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00096682
],
[
0,
0,
0
],
[
0,
0,
0.00096682
],
[
0,
0,
0.00171115
],
[
0,
0,
-0.00118394
],
[
0,
0,
0.00118394
],
[
0,
0,
-0.00171115
],
[
0,
0,
0.00171115
],
[
0,
0,
-0.00118394
],
[
0,
0,
0.00118394
],
[
0,
0,
-0.00171115
],
[
0,
0,
-0.00714531
],
[
0,
0,
0
],
[
0,
0,
0.00714531
],
[
0,
0,
0
]
] | 0.000317 | 24.773586 | pbe | true | cfb5672feea2be32b02f01c3fd5bcb00_123_Nd12Tl3Ga1 |
[
"Ca",
"Se"
] | 2 | AB | CaSe | Ca1 Se1 | 2 | [
1,
1,
1
] | 3 | [
[
3.65208387,
0,
0
],
[
0,
3.65208387,
0
],
[
0,
0,
3.65208387
]
] | agm004436783 | [
[
0,
0,
0
],
[
1.826041935,
1.826041935,
1.826041935
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.8924469,
0,
0
],
[
0,
0.8924469,
0
],
[
0,
0,
0.8924469
]
] | -8.862555 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | -0.003853 | pbe | true | 199899ae594aee815786db63403dbabd_221_Ca1Se1 |
[
"Ag",
"Al",
"Pb"
] | 4 | A2BC | AgAlPb2 | Al1 Ag1 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
3.3944034,
0.0058254,
0
],
[
-0.05266882,
3.39398563,
0
],
[
0,
0,
8.59878308
]
] | agm003990593 | [
[
0,
0,
0.06664547017635561
],
[
0,
0,
4.232746069823644
],
[
1.67086729,
1.699905515,
6.44908731
],
[
1.67086729,
1.699905515,
2.14969577
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Pb",
"Pb",
"Al",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.541182,
0.09429303,
0
],
[
0.09429303,
5.5443864,
0
],
[
0,
0,
5.325653
]
] | -13.234523 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00408993
],
[
0,
0,
-0.00408993
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 2.359634 | pbe | true | 8f9557b4bb6d83cc35f50d65dc195fd7_123_Al1Ag1Pb2 |
[
"Al",
"Ba",
"Be"
] | 4 | A2BC | AlBa2Be | Ba2 Be1 Al1 | 3 | [
1,
1,
1
] | 3 | [
[
6.01944345,
0,
0
],
[
1.76145104,
5.75595254,
0
],
[
-3.89044526,
-2.8779748,
3.5798598
]
] | agm004353259 | [
[
3.890447245,
2.87797627,
0
],
[
0,
0,
0
],
[
0.8807265124999999,
2.877977005,
1.7899299
],
[
3.0097227175,
7.349999999739509e-7,
1.7899299
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Be",
"Ba",
"Ba",
"Al"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.14161637,
-0.23734188,
1e-7
],
[
-0.23734188,
0.00364754,
7e-8
],
[
1e-7,
7e-8,
0.17922261
]
] | -9.466283 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000094 | 3.43344 | pbe | true | f09ec1f8831df17f6a03a7df12d7c0e2_119_Ba2Be1Al1 |
[
"Cr",
"Cu",
"Os",
"V"
] | 5 | A2BCD | CrCu2OsV | V1 Cr1 Cu2 Os1 | 4 | [
1,
1,
1
] | 3 | [
[
4.60620316,
0,
0
],
[
0,
4.35953874,
0
],
[
0,
0,
4.60620316
]
] | agm001532696 | [
[
0,
2.17976937,
0
],
[
0,
0,
0
],
[
0,
0,
2.30310158
],
[
2.30310158,
0,
0
],
[
2.30310158,
2.17976937,
2.30310158
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Cr",
"Os",
"Cu",
"Cu",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-3.6289384,
0,
0
],
[
0,
-2.3292031,
0
],
[
0,
0,
-3.6289384
]
] | -29.881162 | [
-0.162,
0.042,
0.001,
0.005,
-0.251
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.330893 | 8.06381 | pbe | true | 752061ba43d73937ed0d22083fd647f0_123_V1Cr1Cu2Os1 |
[
"Er",
"Pb",
"Pm",
"Tl"
] | 4 | ABCD | ErPbPmTl | Pm1 Er1 Tl1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.04076211,
0,
0
],
[
0,
5.0411975,
5.5e-7
],
[
-2.52038106,
-2.52060279,
4.44941205
]
] | agm005187604 | [
[
2.020390821905934e-8,
-0.000004065127005677102,
4.449325338989044
],
[
2.5203724100001173e-8,
0.0000019912031609000044,
0.0000769303393165
],
[
-2.4999490807637874e-9,
2.5205959234495277,
2.2246611424824434
],
[
2.5203810524999377,
-0.0000031795256825824224,
2.2247615131891965
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pm",
"Er",
"Tl",
"Pb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.5003176,
0,
0
],
[
0,
2.5007496,
-0.00000228
],
[
0,
-0.00000228,
2.8154807
]
] | -17.002674 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000033 | 3.266662 | pbe | true | 8388578f97cda4620f60debf9e482f0a_119_Pm1Er1Tl1Pb1 |
[
"Ga",
"Y",
"Zn"
] | 6 | A4BC | Ga4YZn | Y1 Zn1 Ga4 | 3 | [
1,
1,
1
] | 3 | [
[
5.48983692,
0,
0
],
[
2.74491846,
4.75433823,
0
],
[
2.74491846,
1.58477941,
4.48243307
]
] | agm001188343 | [
[
2.74491846,
1.58477941,
1.1206082675
],
[
0,
0,
0
],
[
5.4898396374692755,
3.169557219372796,
0.5587085220500722
],
[
5.4898396374692755,
1.5832745193200581,
2.8020510302308423
],
[
6.863600754845669,
3.962698569399165,
2.8020510302308423
],
[
4.116078520092882,
3.962698569399165,
2.8020510302308423
]
] | [{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Zn",
"Ga",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
3.055994,
0,
0
],
[
0,
3.055994,
0
],
[
0,
0,
3.055994
]
] | -20.964589 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00015747
],
[
0,
-0.00014846,
0.00005249
],
[
0.00012857,
0.00007423,
0.00005249
],
[
-0.00012857,
0.00007423,
0.00005249
]
] | 0.000002 | 4.367841 | pbe | true | a1819ae8097cc680ea47b0772eb56dbd_216_Y1Zn1Ga4 |
[
"Mn",
"Nb",
"O"
] | 5 | A3BC | MnNb3O | Mn1 Nb3 O1 | 3 | [
1,
1,
1
] | 3 | [
[
4.56102006,
0,
0
],
[
0,
4.56102006,
0
],
[
0,
0,
4.56102006
]
] | agm002565501 | [
[
0,
2.28051003,
0
],
[
0,
0,
2.28051003
],
[
2.28051003,
0,
0
],
[
0,
0,
0
],
[
2.28051003,
2.28051003,
2.28051003
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Nb",
"Nb",
"Nb",
"Mn",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
2.7268674,
0,
0
],
[
0,
2.7268674,
0
],
[
0,
0,
2.7268674
]
] | -34.096167 | [
0.164,
0.153,
0.281,
0.195,
0.31
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.282626 | 5.606115 | pbe | true | 203d81251b129816ee358a180aa368b8_221_Mn1Nb3O1 |
[
"Ni",
"Ti",
"Zr"
] | 4 | A2BC | NiTi2Zr | Zr1 Ti2 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
3.03064949,
0,
0
],
[
1.51532475,
2.62461945,
0
],
[
1.51532475,
0.87487315,
8.7405426
]
] | agm005103644 | [
[
3.0306494950037663,
1.7497463,
4.3801474138945915
],
[
1.5153247644376855,
0.8748731587487314,
6.864222644223065
],
[
1.5153247322263361,
0.8748731412512685,
1.869384160412982
],
[
4.545972728007462,
2.62461857512685,
8.73759354092676
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Zr",
"Ti",
"Ti",
"Ni"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.8200047,
0,
0
],
[
0,
-2.8200047,
0
],
[
0,
0,
-2.856862
]
] | -29.914438 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00173302
],
[
0,
0,
-0.000024
],
[
0,
0,
0.00212063
],
[
0,
0,
-0.00036361
]
] | 0.000009 | 6.053299 | pbe | true | 635fb0b94ec400b12dd86e90762badb9_160_Zr1Ti2Ni1 |
[
"Ba",
"N",
"Np",
"V"
] | 14 | A4BCD | BaN4NpV | Ba2 Np2 V2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
5.79137967,
0,
-0.05310663
],
[
0,
5.76004883,
0
],
[
-2.33471137,
0,
7.08997451
]
] | agm005055819 | [
[
1.9251415228556015,
4.3200366225,
6.534329265534345
],
[
1.5315267771443992,
1.4400122075,
0.5025386144656545
],
[
3.5076556842997615,
4.3200366225,
3.1861365320933817
],
[
-0.05098738429976128,
1.4400122075,
3.8507313479066188
],
[
0.6266237267722086,
4.3200366225,
2.3561380256927875
],
[
2.830044573227792,
1.4400122075,
4.680729854307213
],
[
4.013677240214075,
2.8268263320207687,
4.781954897704643
],
[
-0.5570089402140745,
5.706850747020769,
2.2549129822953575
],
[
-0.5570089402140745,
2.9332224979792305,
2.2549129822953575
],
[
4.013677240214075,
0.053198082979230996,
4.781954897704643
],
[
2.171230456867742,
4.3200366225,
1.3757468491937237
],
[
1.285437843132259,
1.4400122075,
5.661121030806276
],
[
1.4505807318568948,
4.3200366225,
3.9179008004134563
],
[
2.006087568143106,
1.4400122075,
3.118967079586544
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Ba",
"Ba",
"Np",
"Np",
"V",
"V",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] | [
[
0.5879114,
0,
0.05836315
],
[
0,
0.60915655,
0
],
[
0.05836342,
0,
0.57896364
]
] | -127.15123 | [
0.001,
0.001,
2.31,
2.31,
0.101,
0.101,
-0.104,
-0.104,
-0.104,
-0.104,
-0.076,
-0.076,
-0.099,
-0.099
] | [
[
0.0020867,
0,
0.00123948
],
[
-0.0020867,
0,
-0.00123948
],
[
-0.00083936,
0,
-0.00092448
],
[
0.00083936,
0,
0.00092448
],
[
-0.00172734,
0,
0.0049993
],
[
0.00172734,
0,
-0.0049993
],
[
-0.00125155,
0.00014808,
0.0008814
],
[
0.00125155,
0.00014808,
-0.0008814
],
[
0.00125155,
-0.00014808,
-0.0008814
],
[
-0.00125155,
-0.00014808,
0.0008814
],
[
0.00323652,
0,
-0.00259895
],
[
-0.00323652,
0,
0.00259895
],
[
0.00138951,
0,
-0.0029921
],
[
-0.00138951,
0,
0.0029921
]
] | 4 | 13.129969 | pbe | true | 1147e9b814a74ab1522c5677ae02b1e2_11_Ba2Np2V2N8 |
[
"Np",
"S",
"Sm"
] | 12 | A3B2C | NpS3Sm2 | Sm4 Np2 S6 | 3 | [
1,
1,
1
] | 3 | [
[
6.79751688,
-0.02333674,
-1.13504327
],
[
-3.66444625,
5.72525778,
-1.13506019
],
[
-0.01325907,
-0.0241113,
6.87856891
]
] | agm005649573 | [
[
5.04726517060574,
0.9226855943754599,
2.3042452436309504
],
[
-0.17711458083739992,
3.8090500249012393,
-1.1350465363596198
],
[
-1.902174784814092,
4.741230333379947,
2.3042213823064377
],
[
1.5347211118765218,
2.8527469448939127,
2.304231549214893
],
[
-3.6768364407029837,
5.700669083336414,
5.743501842836296
],
[
3.2960609259866334,
1.869231386504566,
5.743519998583515
],
[
0.6209250304101659,
5.261453206285899,
3.485918294907184
],
[
-0.9884305083059064,
2.3325413395591412,
1.1225517988310165
],
[
4.052662305380338,
3.3086047886656695,
3.494785285404715
],
[
0.7969658309947844,
1.385800991796925,
4.629833148491577
],
[
2.5000230551032554,
0.48292418351211497,
1.1136925951073833
],
[
2.377397237235841,
4.262041474865971,
-0.021376758943574176
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Np",
"Np",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
[
0.347117,
0.01472045,
-0.01938438
],
[
0.01472045,
0.36581835,
-0.03527768
],
[
-0.01938321,
-0.03527555,
0.45532992
]
] | -91.218774 | [
0.022,
0.052,
0.017,
0.017,
3.939,
3.939,
-0.037,
-0.037,
-0.038,
-0.038,
-0.038,
-0.038
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00254344,
0.00139756,
0
],
[
0.00254344,
-0.00139756,
0
],
[
0.00055153,
-0.00030305,
0
],
[
-0.00055153,
0.00030305,
0
],
[
-0.00055203,
-0.00100465,
0.00022568
],
[
0.00055203,
0.00100465,
-0.00022568
],
[
0.00358486,
0.00085527,
0.00156692
],
[
-0.00120024,
0.00348456,
0.00156692
],
[
0.00120024,
-0.00348456,
-0.00156692
],
[
-0.00358486,
-0.00085527,
-0.00156692
]
] | 8.654743 | 19.337545 | pbe | true | 0d9f078a138b794520880ffa103d494d_12_Sm4Np2S6 |
[
"B",
"Cu",
"P"
] | 16 | A3B3C2 | B2Cu3P3 | Cu6 B4 P6 | 3 | [
1,
1,
1
] | 3 | [
[
11.27262509,
0.22880062,
0
],
[
0.80031549,
3.00843895,
0
],
[
0,
0,
20.35179082
]
] | agm2000084664 | [
[
10.255631918642738,
0.33995417107010323,
9.110419936861716
],
[
2.8749117580944,
2.297533853497795,
9.108468810675802
],
[
5.019483265883529,
1.7297365969991194,
9.110330388982106
],
[
8.111040493684143,
0.907694680279084,
9.108369086900783
],
[
0.9327767880462547,
1.202514798786134,
12.792836538126947
],
[
6.9692068401852545,
2.8210760476374244,
12.792750653569687
],
[
7.794404827144026,
2.602233377048872,
9.932641037259767
],
[
6.13724918775349,
3.0433195184210144,
9.93370462184802
],
[
1.7579520787858998,
0.9836407581584348,
9.93273669067662
],
[
11.373412929141928,
1.6535377578094963,
9.933787860672474
],
[
7.781784155833165,
0.9928705886432451,
11.542570671183316
],
[
5.3535960609811095,
1.6408311058545304,
11.545342585093001
],
[
2.545675955110476,
2.3827283712036342,
11.542668156261344
],
[
10.589800138223318,
0.2510724258706916,
11.545412391735512
],
[
1.3280750624312994,
2.714594191371825,
7.441241355431348
],
[
6.564170335738571,
1.3245853996426413,
7.441045774721568
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"P",
"P",
"P",
"P",
"B",
"B",
"B",
"B",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.375,
0.375
] | [
[
-1.4496278,
-0.00962746,
-0.02157203
],
[
-0.00962729,
-1.4819616,
0.07819706
],
[
-0.02157198,
0.07819662,
-3.2474606
]
] | -77.629276 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00484713,
-0.00031494,
0.00829749
],
[
0.00318847,
-0.00309942,
0.00528742
],
[
-0.0048109,
-0.00029317,
0.00831301
],
[
0.00320615,
-0.00307854,
0.0053154
],
[
-0.00054082,
-0.00170838,
-0.00161817
],
[
-0.00051874,
-0.0016828,
-0.00160677
],
[
-0.00476249,
0.00003578,
0.00269805
],
[
0.00006216,
-0.00216921,
0.00089019
],
[
-0.00475734,
0.00004998,
0.00267926
],
[
0.00004361,
-0.00216323,
0.00088132
],
[
0.00739643,
0.00301774,
-0.00748619
],
[
0.00555992,
-0.00367065,
-0.00871368
],
[
0.00727297,
0.0030467,
-0.00743644
],
[
0.00546322,
-0.00375057,
-0.00864754
],
[
-0.00602046,
0.00784879,
0.00039716
],
[
-0.00593504,
0.00793193,
0.00074951
]
] | -0 | 2.332772 | pbe | true | df3cd16b4d4e11c7964bc9ab028b2ec9_6_Cu6B4P6 |
[
"Cl",
"Li",
"Os",
"Tl"
] | 10 | A6B2CD | Cl6LiOsTl2 | Cl6 Li1 Os1 Tl2 | 4 | [
1,
1,
1
] | 3 | [
[
6.32230891,
-3.36284741,
0
],
[
6.32230891,
3.36284741,
0
],
[
-0.627393239,
0,
5.818862434
]
] | oqmd-5727750 | [
[
5.25223,
-1.6975900000000002,
1.30587
],
[
5.25223,
1.6975899999999997,
1.30587
],
[
1.94927,
2.013391804981377e-17,
1.36234
],
[
10.06795,
1.6810792476579182e-16,
4.45652
],
[
6.765,
-1.6975900000000002,
4.51299
],
[
6.765000000000001,
1.69759,
4.51299
],
[
6.00861,
7.831558357259571e-19,
2.90943
],
[
0,
0,
0
],
[
8.774749999999997,
1.3931753585267252e-16,
1.07087
],
[
3.24248,
2.0714708190807505e-17,
4.74799
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Li",
"Os",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.6,
0.1,
0.1,
0.2
] | [
[
10.33701994,
0,
-2.10650089
],
[
0,
8.27567266,
0
],
[
-2.10650089,
0,
9.63283108
]
] | -37.1315 | [
0.029,
0.027,
0.02,
0.02,
0.027,
0.029,
0,
0.727,
0.004,
0.004
] | [
[
0.016155,
-0.008205,
-0.015406
],
[
0.016155,
0.008205,
-0.015406
],
[
0.026296,
0,
0.016562
],
[
-0.026296,
0,
-0.016562
],
[
-0.016155,
-0.008205,
0.015406
],
[
-0.016155,
0.008205,
0.015406
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.048882,
0,
0.001804
],
[
-0.048882,
0,
-0.001804
]
] | 1.0024 | null | pbe | true | 5ef08b340f4b2f543baf07b87cb00d0b_12_Li1Tl2Os1Cl6 |
[
"I",
"La",
"N",
"Pr"
] | 4 | ABCD | ILaNPr | La1 Pr1 I1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
3.83996102,
-0.00480375,
-0.0010565
],
[
-1.9232979,
3.33259722,
0.00077873
],
[
-1.92017926,
-1.10649973,
7.86107365
]
] | agm005201625 | [
[
0.3621515322937967,
-0.24361824392519432,
5.4980343919048265
],
[
-1.5613925749941766,
3.089120625220815,
0.3289261346816603
],
[
2.2827796798387183,
0.8643227998217788,
2.841989203123041
],
[
-1.5604095134537312,
0.8695640218768035,
6.814290117894208
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"La",
"Pr",
"I",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.19751823,
-0.00548693,
-0.00059052
],
[
-0.00548669,
0.18527979,
0.00078614
],
[
-0.00059038,
0.00078627,
0.1315992
]
] | -24.458819 | [
0,
0,
0,
0
] | [
[
-0.00006581,
0.00019672,
-0.00343509
],
[
-0.00013008,
-0.00002736,
0.00312238
],
[
0.00036588,
-0.00012952,
-0.00157048
],
[
-0.00017,
-0.00003984,
0.00188319
]
] | 0.000148 | 1.284608 | pbe | true | 1cecb3cf8fc4eccf0874b600efb55938_160_La1Pr1I1N1 |
[
"Ta",
"Tm",
"Zr"
] | 6 | A4BC | Ta4TmZr | Tm1 Zr1 Ta4 | 3 | [
1,
1,
1
] | 3 | [
[
5.62876065,
0,
0
],
[
2.81438032,
4.87464971,
0
],
[
2.81438032,
1.62488324,
4.59586382
]
] | agm001177871 | [
[
0,
0,
0
],
[
2.8143803225,
1.6248832375,
1.148965955
],
[
5.628763432487311,
3.249764832617143,
0.5733966991275048
],
[
5.628763432487311,
1.6238585386347222,
2.872775433016679
],
[
7.036839587555851,
4.062717982109927,
2.872775433016679
],
[
4.220687272415624,
4.062717982109927,
2.872775433016679
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Zr",
"Ta",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
4.9457927,
0,
0
],
[
0,
4.9457927,
0
],
[
0,
0,
4.9457927
]
] | -59.410381 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00090545
],
[
0,
-0.00085366,
0.00030182
],
[
0.00073929,
0.00042683,
0.00030182
],
[
-0.00073929,
0.00042683,
0.00030182
]
] | -0.00081 | 14.359625 | pbe | true | 16d0a7381e29b3d62b22fd12da1551a3_216_Tm1Zr1Ta4 |
[
"Ag",
"Li",
"Pt",
"Zn"
] | 4 | ABCD | AgLiPtZn | Li1 Zn1 Ag1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.1194577,
0,
0
],
[
0,
4.11939678,
-0.0005873
],
[
-2.05972885,
-2.06007139,
3.48110456
]
] | agm005181656 | [
[
-3.0204993507517485e-17,
2.059565648329399,
1.7401099176978436
],
[
2.059728829402711,
-0.000004114017155470156,
1.7404083180703476
],
[
2.059728877811337e-8,
-0.0006111213093779545,
3.480807010632548
],
[
2.059728850000011e-8,
0.0000019563964204999995,
0.000002958410306
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Li",
"Zn",
"Ag",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.956734,
0,
0
],
[
0,
5.9664054,
0.10570558
],
[
0,
0.1057107,
5.839149
]
] | -13.695287 | [
0,
0,
0,
0
] | [
[
0,
-0.0009079,
-0.00000442
],
[
0,
-0.00094204,
0.00000581
],
[
0,
0.00160142,
0.00000397
],
[
0,
0.00024852,
-0.00000536
]
] | 0.000001 | 1.23428 | pbe | true | 5dee932a622ffa0ee1f7c59cbe8df0c1_119_Li1Zn1Ag1Pt1 |
[
"Ca",
"O",
"S"
] | 16 | A6BC | CaO6S | Ca2 S2 O12 | 3 | [
1,
1,
1
] | 3 | [
[
11.15489375,
-0.92946007,
1.6e-7
],
[
6.64246745,
1.51289915,
1.2e-7
],
[
3.32123534,
0.75644966,
10.84839441
]
] | agm005283195 | [
[
9.431191424684934,
1.2805341491399354,
4.054610112972746
],
[
11.687405115315064,
0.059354590860064727,
6.793784577027252
],
[
15.008638832473006,
0.8158041596308468,
6.964203691130555
],
[
6.109957707526994,
0.5240845803691533,
3.8841909988694443
],
[
9.429941852457345,
-0.08299295148152337,
6.098092307264153
],
[
13.944867893426798,
0.20170209377191375,
6.098092271447472
],
[
11.688654687542652,
1.4228816914815237,
4.750302382735847
],
[
7.173728646573202,
1.1381866462280865,
4.750302418552527
],
[
7.7284277572393085,
0.36198168294680727,
7.781516180150855
],
[
4.4914888846286125,
0.6861875539936098,
7.781516134373903
],
[
13.390168782760691,
0.9779070570531928,
3.066878509849144
],
[
16.627107655371386,
0.6537011860063904,
3.0668785556260962
],
[
12.228695269454319,
-0.23273857570084483,
0.3458023013020556
],
[
11.146112974929448,
0.35144764124873595,
0.3458022916845016
],
[
8.88990127054568,
1.5726273157008448,
10.502592388697943
],
[
9.97248356507055,
0.9884410987512642,
10.502592398315498
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.75,
0.125
] | [
[
2.763928,
-0.788554,
3.5e-7
],
[
-0.788554,
1.4418435,
2e-8
],
[
3.5e-7,
2e-8,
2.143664
]
] | -96.483313 | [
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0.001,
0.001,
0.001,
0.379,
0.379,
0.379,
0.379
] | [
[
0,
0,
-0.00193121
],
[
0,
0,
0.00193121
],
[
0,
0,
0.00134254
],
[
0,
0,
-0.00134254
],
[
-0.00139961,
0.00008337,
0.00206402
],
[
0.00139961,
-0.00008337,
0.00206402
],
[
0.00139961,
-0.00008337,
-0.00206402
],
[
-0.00139961,
0.00008337,
-0.00206402
],
[
0.00183045,
-0.00021761,
-0.00043801
],
[
-0.00183045,
0.00021761,
-0.00043801
],
[
-0.00183045,
0.00021761,
0.00043801
],
[
0.00183045,
-0.00021761,
0.00043801
],
[
-0.02255255,
0.00784049,
-0.00075594
],
[
0.02255255,
-0.00784049,
-0.00075594
],
[
0.02255255,
-0.00784049,
0.00075594
],
[
-0.02255255,
0.00784049,
0.00075594
]
] | 1.875166 | 1.123768 | pbe | true | b39548ea2d3d0523cf65859a10b7724a_15_Ca2S2O12 |
[
"Cs",
"K",
"Tb"
] | 4 | A2BC | CsK2Tb | Cs1 K2 Tb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.00972598,
0,
0
],
[
2.00486299,
3.47252456,
0
],
[
2.00486299,
1.15750819,
16.34254543
]
] | agm002011291 | [
[
4.00972598,
2.315016375,
8.171272715
],
[
2.0048649948629897,
1.1575093467375497,
12.564295028940146
],
[
6.01458696513701,
3.4725234032624503,
3.7782504010598563
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"K",
"K",
"Tb"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.6156599,
0,
0
],
[
0,
0.6156599,
0
],
[
0,
0,
0.67670536
]
] | -5.615161 | [
0.049,
0.006,
0.006,
-0.015
] | [
[
0,
0,
0
],
[
0,
0,
-0.00153831
],
[
0,
0,
0.00153831
],
[
0,
0,
0
]
] | 0.494784 | 6.353666 | pbe | true | d4e63578aa2752f1b0500b822fae8f31_166_Cs1K2Tb1 |
[
"Ag",
"Ba",
"Ir",
"N"
] | 5 | A2BCD | AgBa2IrN | Ag1 Ba2 Ir1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.852748482,
0,
0
],
[
0,
5.852748482,
0
],
[
0,
0,
3.801282584
]
] | oqmd-8549540 | [
[
0,
0,
1.9006400000000003
],
[
2.9263700000000004,
0,
0
],
[
0,
2.9263700000000004,
0
],
[
2.9263700000000004,
2.9263700000000004,
1.9006400000000003
],
[
2.9263700000000004,
2.9263700000000004,
0
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ag",
"Ba",
"Ba",
"Ir",
"N"
] | 2024-11-01 00:00:00 | [
0.2,
0.4,
0.2,
0.2
] | [
[
4.07643216,
0,
0
],
[
0,
4.07643216,
0
],
[
0,
0,
7.23951431
]
] | -26.1585 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000207 | null | pbe | true | 6418a405376b8531952587abc3e8cd4f_123_Ba2Ag1Ir1N1 |
[
"Al",
"Mg",
"Se",
"Te"
] | 7 | A3B2CD | Al2MgSe3Te | Al2 Mg1 Se3 Te1 | 4 | [
1,
1,
1
] | 3 | [
[
5.892585053,
0,
0
],
[
-0.146601285,
5.971181652,
0
],
[
-2.829770532,
-2.847753232,
5.543239141
]
] | oqmd-6678633 | [
[
2.82832,
3.04396,
0.028970000000000003
],
[
-0.10318000000000016,
2.99334,
2.71872
],
[
-0.06575000000000002,
5.91752,
0.052940000000000015
],
[
4.243570000000001,
4.39873,
1.47575
],
[
1.4873899999999995,
1.6325600000000002,
1.4838400000000005
],
[
-1.4323799999999998,
1.5072200000000004,
4.1042
],
[
1.5491699999999995,
-1.2352000000000003,
3.99367
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Al",
"Al",
"Mg",
"Se",
"Se",
"Se",
"Te"
] | 2024-11-01 00:00:00 | [
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
[
0.492494,
0.37590815,
0.04213598
],
[
0.37590815,
1.08414778,
0.01436956
],
[
0.04213598,
0.01436956,
0.64122888
]
] | -28.7789 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.010636,
-0.003874,
-0.003455
],
[
-0.007933,
0.011284,
0.01371
],
[
-0.002211,
0.002777,
0.014408
],
[
0.01059,
-0.035862,
-0.017922
],
[
-0.010662,
0.027414,
-0.007502
],
[
0.032195,
0.009257,
0.011037
],
[
-0.011342,
-0.010995,
-0.010277
]
] | null | null | pbe | false | 2632cd781978157e1cfdc206d2f8ef47_1_Mg1Al2Te1Se3 |
[
"Au",
"Er",
"Rb",
"Te"
] | 12 | A3BCD | AuErRbTe3 | Au1 Er1 Rb1 Te3 | 4 | [
1,
1,
1
] | 3 | [
[
2.11791831,
-8.522425688,
0
],
[
2.11791831,
8.522425688,
0
],
[
0,
0,
11.241318933
]
] | oqmd-7478670 | [
[
2.11792,
-0.5919400000000006,
2.81033
],
[
2.11792,
0.5919400000000004,
8.43099
],
[
0,
0,
0
],
[
0,
0,
5.62066
],
[
2.11792,
4.37833,
2.81033
],
[
2.11792,
-4.37833,
8.43099
],
[
2.11792,
-2.1493800000000003,
0.5333300000000001
],
[
2.11792,
-7.26519,
2.81033
],
[
2.11792,
-2.1493800000000003,
5.08733
],
[
2.11792,
2.14938,
6.153990000000001
],
[
2.11792,
7.26519,
8.43099
],
[
2.11792,
2.14938,
10.70799
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Au",
"Au",
"Er",
"Er",
"Rb",
"Rb",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
3.22687558,
0,
0
],
[
0,
4.10577105,
0
],
[
0,
0,
4.33565962
]
] | -47.374 | [
0,
0,
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.030041,
0
],
[
0,
-0.030041,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.017331,
0
],
[
0,
-0.017331,
0
],
[
0,
0.01353,
0.009204
],
[
0,
-0.016421,
0
],
[
0,
0.01353,
-0.009204
],
[
0,
-0.01353,
0.009204
],
[
0,
0.016421,
0
],
[
0,
-0.01353,
-0.009204
]
] | 0.004954 | null | pbe | true | 9516dc13bd0d27331b964b341d425a71_63_Rb2Er2Te6Au2 |
[
"K",
"P",
"Rb",
"Sn"
] | 6 | A2B2CD | KP2RbSn2 | K1 P2 Rb1 Sn2 | 4 | [
1,
1,
1
] | 3 | [
[
5.194099294,
0,
0
],
[
0,
5.194099294,
0
],
[
0,
0,
7.109822175
]
] | oqmd-9070641 | [
[
0,
0,
2.55353
],
[
2.59705,
2.59705,
1.12844
],
[
0,
0,
5.96401
],
[
2.59705,
2.59705,
4.52883
],
[
2.59705,
0,
0.02242
],
[
0,
2.59705,
0.02242
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"K",
"P",
"P",
"Rb",
"Sn",
"Sn"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.3333333333333333
] | [
[
1.18622022,
0,
0
],
[
0,
1.18622022,
0
],
[
0,
0,
1.62379144
]
] | -21.6479 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.003286
],
[
0,
0,
-0.003481
],
[
0,
0,
0.01643
],
[
0,
0,
-0.018119
],
[
0,
0,
0.000942
],
[
0,
0,
0.000942
]
] | null | null | pbe | false | 2262d10cd0a9ee416172473a6e44d2e8_99_K1Rb1Sn2P2 |
[
"Bi",
"Dy",
"Os",
"Tm"
] | 9 | A4B2C2D | Bi2Dy4OsTm2 | Bi2 Dy4 Os1 Tm2 | 4 | [
1,
1,
1
] | 3 | [
[
4.241882194,
0,
0
],
[
0,
7.153243025,
4.128273439
],
[
0,
-7.153243025,
4.128273439
]
] | oqmd-9908272 | [
[
2.12094,
2.3915399999999996,
4.133449999999999
],
[
2.12094,
-2.391539999999999,
4.133449999999999
],
[
2.12094,
-2.6885027833030927e-17,
1.92016
],
[
0,
4.382869999999999,
5.72377
],
[
0,
-1.9863326474629823e-16,
5.069609999999999
],
[
0,
-4.382869999999999,
5.72377
],
[
0,
1.394411963571511e-16,
8.23663
],
[
2.12094,
5.494842324514718,
3.1711786584780723
],
[
2.12094,
-5.494842324514718,
3.1711786584780723
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Bi",
"Bi",
"Dy",
"Dy",
"Dy",
"Dy",
"Os",
"Tm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.2222222222222222,
0.4444444444444444,
0.1111111111111111,
0.2222222222222222
] | [
[
3.84141586,
0,
0
],
[
0,
3.68942646,
0
],
[
0,
0,
2.73101432
]
] | -51.7561 | [
0,
0,
0.002,
0.004,
0.004,
0.003,
0.001,
0.002,
0.002
] | [
[
0,
0.031267,
0.023914
],
[
0,
-0.031267,
0.023914
],
[
0,
0,
-0.022148
],
[
0,
-0.027269,
0.01356
],
[
0,
0,
0.027557
],
[
0,
0.027269,
0.01356
],
[
0,
0,
-0.086668
],
[
0,
0.002849,
0.003155
],
[
0,
-0.002849,
0.003155
]
] | 0.036653 | null | pbe | true | 225737084dd29a328d021b4247d1c4a8_38_Dy4Tm2Bi2Os1 |
[
"Cr",
"Cu",
"Ti",
"Zn"
] | 4 | ABCD | CrCuTiZn | Cr1 Cu1 Ti1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
0.000047,
3.058679,
3.058679
],
[
3.058679,
0.000047,
3.058679
],
[
3.058679,
3.058679,
0.000047
]
] | oqmd-2269566 | [
[
3.058710000000001,
3.0587099999999983,
3.058710000000002
],
[
0,
0,
0
],
[
4.588050000000002,
4.588050000000002,
4.588050000000002
],
[
1.5293500000000004,
1.5293500000000004,
1.5293500000000004
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Cr",
"Cu",
"Ti",
"Zn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
21.07361,
0.03704,
0.03704
],
[
0.03704,
21.07361,
0.03704
],
[
0.03704,
0.03704,
21.07361
]
] | -21.687 | [
3.552,
0.173,
1.019,
0.024
] | [
[
0.001236,
0.001236,
0.001236
],
[
-0.000584,
-0.000584,
-0.000584
],
[
-0.000557,
-0.000557,
-0.000557
],
[
-0.000095,
-0.000095,
-0.000095
]
] | 4.93443 | null | pbe | false | 1992c21dcf37810290cd67dc31e771be_216_Ti1Zn1Cr1Cu1 |
[
"Nb",
"Zn"
] | 14 | A13B | NbZn13 | Nb1 Zn13 | 2 | [
1,
1,
1
] | 3 | [
[
5.385226656,
-3.848493808,
0
],
[
5.385226656,
3.848493808,
0
],
[
-0.960094927,
0,
5.292119638
]
] | oqmd-8168456 | [
[
-0.4800474963369714,
0,
2.6460599999999994
],
[
0,
0,
0
],
[
4.08222,
-1.784890737377731e-17,
0.24934999999999996
],
[
3.3096600000000005,
-2.4234500000000003,
1.00141
],
[
3.3096600000000005,
2.4234500000000003,
1.00141
],
[
5.90984,
-1.5090900000000005,
1.7064499999999998
],
[
5.90984,
1.5090900000000005,
1.7064499999999998
],
[
2.1158600000000005,
3.689403641965878e-17,
1.91588
],
[
7.6945,
2.1725905110835786e-16,
3.37624
],
[
3.90052,
-1.5090900000000005,
3.58567
],
[
3.90052,
1.5090900000000005,
3.58567
],
[
6.5007,
-2.42345,
4.29071
],
[
6.5007,
2.42345,
4.29071
],
[
5.728140000000001,
-1.847026396531446e-16,
5.04277
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Nb",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.07142857142857142,
0.9285714285714286
] | [
[
19.53437692,
0,
-1.08796736
],
[
0,
26.78145149,
0
],
[
-1.08796736,
0,
31.92115154
]
] | -26.5731 | [
-0.002,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.002572,
0,
-0.021554
],
[
0.000954,
0.009914,
0.016344
],
[
0.000954,
-0.009914,
0.016344
],
[
0.012466,
-0.025101,
-0.001536
],
[
0.012466,
0.025101,
-0.001536
],
[
-0.017397,
0,
0.014108
],
[
0.017397,
0,
-0.014108
],
[
-0.012466,
-0.025101,
0.001536
],
[
-0.012466,
0.025101,
0.001536
],
[
-0.000954,
0.009914,
-0.016344
],
[
-0.000954,
-0.009914,
-0.016344
],
[
0.002572,
0,
0.021554
]
] | -0.005438 | null | pbe | true | 3e46977f00ee075892aa8cfabb3511c1_12_Nb1Zn13 |
[
"Cr",
"Hf",
"Re",
"Sb"
] | 4 | ABCD | CrHfReSb | Cr1 Hf1 Re1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.229034,
3.229034
],
[
3.229034,
0,
3.229034
],
[
3.229034,
3.229034,
0
]
] | oqmd-2576393 | [
[
4.843550000000002,
4.843550000000002,
4.843550000000002
],
[
3.229040000000001,
3.229040000000001,
3.229040000000001
],
[
1.6145200000000004,
1.6145200000000004,
1.6145200000000004
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Cr",
"Hf",
"Re",
"Sb"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
8.66204,
0,
0
],
[
0,
8.66204,
0
],
[
0,
0,
8.66204
]
] | -35.7161 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.0062 | null | pbe | false | 0a8c873b1b66d9c8cbb0999f516403c7_216_Hf1Cr1Re1Sb1 |
[
"Dy",
"O",
"Te",
"Tm"
] | 5 | A2BCD | DyO2TeTm | Dy1 O2 Te1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
-1.942069167,
1.942069167,
6.172026509
],
[
1.942069167,
-1.942069167,
6.172026509
],
[
1.942069167,
1.942069167,
-6.172026509
]
] | oqmd-6467424 | [
[
2.1912397947058674e-18,
-2.1912397947058674e-18,
8.16441
],
[
1.265408092401878e-16,
1.9420699999999995,
3.1068400000000005
],
[
1.94207,
-2.0652609814735914e-16,
3.1068400000000005
],
[
2.1824830497712753e-17,
-2.1824830497712753e-17,
12.33542
],
[
4.1301828013652787e-17,
-4.1301828013652787e-17,
4.14661
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Dy",
"O",
"O",
"Te",
"Tm"
] | 2024-11-01 00:00:00 | [
0.2,
0.4,
0.2,
0.2
] | [
[
21.09005075,
0,
0
],
[
0,
21.09005075,
0
],
[
0,
0,
17.36933718
]
] | -37.0091 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.108243
],
[
0,
0,
-0.003999
],
[
0,
0,
-0.003999
],
[
0,
0,
0.000736
],
[
0,
0,
0.115504
]
] | -0.000427 | null | pbe | true | d2a0bd95009b522db2f0c21320d2050c_107_Dy1Tm1Te1O2 |
[
"Co",
"Cu",
"Ga",
"Ti"
] | 4 | ABCD | CoCuGaTi | Co1 Cu1 Ga1 Ti1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.969601,
2.969601
],
[
2.969601,
0,
2.969601
],
[
2.969601,
2.969601,
0
]
] | oqmd-2210993 | [
[
4.454409999999999,
4.454409999999999,
4.454409999999999
],
[
0,
0,
0
],
[
1.4848000000000003,
1.4848000000000003,
1.4848000000000003
],
[
2.9696000000000007,
2.9696000000000007,
2.9696000000000007
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Co",
"Cu",
"Ga",
"Ti"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
21.02215,
0.01475,
0.01475
],
[
0.01475,
21.02215,
0.01475
],
[
0.01475,
0.01475,
21.02215
]
] | -22.305 | [
-0.232,
0.003,
0.002,
0.064
] | [
[
-0.000425,
-0.000425,
-0.000425
],
[
0.000045,
0.000045,
0.000045
],
[
0.00024,
0.00024,
0.00024
],
[
0.00014,
0.00014,
0.00014
]
] | -0.174029 | null | pbe | false | 344d99d2af84d469ac06588dbb322947_216_Ti1Ga1Co1Cu1 |
[
"Cr",
"N",
"Sb",
"V"
] | 24 | A4B3C3D2 | Cr4N3Sb3V2 | Cr4 N3 Sb3 V2 | 4 | [
1,
1,
1
] | 3 | [
[
4.717414933,
-2.713379249,
0
],
[
4.717414933,
2.713379249,
0
],
[
-3.18964708,
0,
12.177206395
]
] | oqmd-9022860 | [
[
0.7878899999999999,
-0.43929000000000007,
0.88643
],
[
7.088359999999999,
-0.46126999999999985,
0.88674
],
[
0.7516399999999996,
-0.46127000000000007,
5.20186
],
[
7.0521199999999995,
-0.4392899999999992,
5.202169999999999
],
[
-0.80694,
0.43928999999999985,
6.97504
],
[
5.493539999999999,
0.4612699999999997,
6.975339999999999
],
[
-0.8431800000000002,
0.46126999999999974,
11.290469999999996
],
[
5.4573,
0.4392899999999989,
11.290769999999998
],
[
2.3587090596675675,
-1.356690540863703,
0
],
[
3.9191,
1.37543,
0.00153
],
[
3.92091,
1.37543,
6.087069999999999
],
[
0.7638827084375305,
1.356688442151412,
6.088599999999999
],
[
2.32427,
-1.3754300000000004,
6.09013
],
[
2.326089999999999,
-1.3754300000000002,
12.175679999999998
],
[
2.3329999999999997,
0.45587000000000005,
3.04225
],
[
3.92,
-2.28173,
3.0443
],
[
5.507009999999999,
0.45587,
3.04635
],
[
0.7381700000000001,
-0.45587000000000016,
9.13085
],
[
2.3251799999999996,
2.2817299999999996,
9.1329
],
[
3.9121899999999994,
-0.4558700000000007,
9.13496
],
[
3.92026,
-0.4608599999999999,
0.8843799999999999
],
[
3.91974,
-0.4608600000000001,
5.204219999999999
],
[
2.3254399999999995,
0.46085999999999966,
6.972979999999999
],
[
2.324920000000001,
0.46085999999999966,
11.29282
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"N",
"N",
"N",
"N",
"N",
"N",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"V",
"V",
"V",
"V"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.25,
0.25,
0.16666666666666666
] | [
[
15.26367834,
0,
0.51975435
],
[
0,
14.97753779,
0
],
[
0.51975435,
0,
15.22549428
]
] | -191.472 | [
0.459,
0.615,
0.607,
0.472,
0.472,
0.607,
0.615,
0.459,
-0.033,
-0.032,
-0.033,
-0.032,
-0.033,
-0.032,
-0.013,
-0.012,
-0.013,
-0.013,
-0.012,
-0.013,
0.17,
0.156,
0.156,
0.17
] | [
[
-0.001359,
0.010636,
-0.013642
],
[
0.042555,
-0.000444,
0.034847
],
[
-0.042555,
-0.000444,
-0.034847
],
[
0.001359,
0.010636,
0.013642
],
[
-0.001359,
-0.010636,
-0.013642
],
[
0.042555,
0.000444,
0.034847
],
[
-0.042555,
0.000444,
-0.034847
],
[
0.001359,
-0.010636,
0.013642
],
[
0,
0,
0
],
[
0.038612,
-0.012226,
0.003336
],
[
-0.038612,
-0.012226,
-0.003336
],
[
0,
0,
0
],
[
0.038612,
0.012226,
0.003336
],
[
-0.038612,
0.012226,
-0.003336
],
[
0.017926,
0.001367,
-0.002053
],
[
0,
0.015321,
0
],
[
-0.017926,
0.001367,
0.002053
],
[
0.017926,
-0.001367,
-0.002053
],
[
0,
-0.015321,
0
],
[
-0.017926,
-0.001367,
0.002053
],
[
0.044133,
-0.001049,
0.015911
],
[
-0.044133,
-0.001049,
-0.015911
],
[
0.044133,
0.001049,
0.015911
],
[
-0.044133,
0.001049,
-0.015911
]
] | 4.72591 | null | pbe | false | 40772fb161fa3246d41e97453e98012e_15_V4Cr8Sb6N6 |
[
"Fe",
"Ga",
"Ir",
"Li"
] | 8 | A4B2CD | Fe2GaIr4Li | Fe2 Ga1 Ir4 Li1 | 4 | [
1,
1,
1
] | 3 | [
[
4.237015519,
0,
0
],
[
0,
4.237015519,
0
],
[
0,
0,
5.96716599
]
] | oqmd-9834498 | [
[
0,
0,
0
],
[
2.118510000000001,
2.118510000000001,
2.9835800000000003
],
[
0,
0,
2.9835800000000003
],
[
2.118510000000001,
0,
1.46485
],
[
0,
2.118510000000001,
1.46485
],
[
2.118510000000001,
0,
4.50232
],
[
0,
2.118510000000001,
4.50232
],
[
2.118510000000001,
2.118510000000001,
0
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Fe",
"Fe",
"Ga",
"Ir",
"Ir",
"Ir",
"Ir",
"Li"
] | 2024-11-01 00:00:00 | [
0.25,
0.125,
0.5,
0.125
] | [
[
12.59149161,
0,
0
],
[
0,
12.59149161,
0
],
[
0,
0,
11.98320976
]
] | -58.4301 | [
3.06,
3.12,
0.01,
0.471,
0.456,
0.471,
0.456,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.009448
],
[
0,
0,
-0.009448
],
[
0,
0,
0.009448
],
[
0,
0,
0.009448
],
[
0,
0,
0
]
] | 8.15733 | null | pbe | true | 63bb6f847edaa6d19928168eafb3cb60_123_Li1Ga1Fe2Ir4 |
[
"Fe",
"In",
"Nd",
"Pr"
] | 9 | A3B3C2D | Fe3In3Nd2Pr | Fe3 In3 Nd2 Pr1 | 4 | [
1,
1,
1
] | 3 | [
[
4.050257816,
0,
0
],
[
0,
6.545059,
3.771351511
],
[
0,
-6.545059,
3.771351511
]
] | oqmd-9932307 | [
[
0,
-9.258741163422924e-20,
0.00121
],
[
2.02513,
2.1878100000000003,
3.77224
],
[
2.02513,
-2.1878100000000003,
3.77224
],
[
2.02513,
4.91906,
2.8379899999999996
],
[
2.02513,
-6.188058184093657e-17,
1.86676
],
[
2.02513,
-4.91906,
2.8379899999999996
],
[
0,
2.672130000000001,
1.54079
],
[
0,
-2.672130000000001,
1.54079
],
[
0,
1.8621614151402171e-16,
4.45681
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Fe",
"Fe",
"Fe",
"In",
"In",
"In",
"Nd",
"Nd",
"Pr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.2222222222222222,
0.1111111111111111
] | [
[
7.17426307,
0,
0
],
[
0,
2.32415858,
0
],
[
0,
0,
4.0695535
]
] | -47.6039 | [
0.009,
2.237,
2.24,
-0.016,
-0.014,
-0.014,
-0.186,
-0.181,
-0.18
] | [
[
0,
0,
0.007324
],
[
0,
0.017488,
-0.0033
],
[
0,
-0.017488,
-0.0033
],
[
0,
-0.009662,
0.022545
],
[
0,
0,
-0.03913
],
[
0,
0.009662,
0.022545
],
[
0,
-0.017108,
-0.009603
],
[
0,
0.017108,
-0.009603
],
[
0,
0,
0.012523
]
] | 3.41501 | null | pbe | true | d28ee1073415efe82125b456c754f575_38_Pr1Nd2In3Fe3 |
[
"Al",
"Ni",
"Sm"
] | 6 | A3B2C | Al3Ni2Sm | Al3 Ni2 Sm1 | 3 | [
1,
1,
1
] | 3 | [
[
5.301660005,
0,
0
],
[
-2.650830002,
4.591372246,
0
],
[
0,
0,
4.008477002
]
] | oqmd-5797586 | [
[
2.6508300000000005,
0,
2.00424
],
[
-1.3254172393869936,
2.29569,
2.00424
],
[
1.3254200000000005,
2.29569,
2.00424
],
[
2.6508300000000005,
1.53046,
0
],
[
1.321487047250091e-16,
3.06091,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Al",
"Al",
"Al",
"Ni",
"Ni",
"Sm"
] | 2024-11-01 00:00:00 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
9.53474532,
0,
0
],
[
0,
9.53474532,
0
],
[
0,
0,
13.05132754
]
] | -30.859 | [
0,
0,
0,
-0.001,
-0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000371 | null | pbe | true | 646fe147f7d547fce781a85f2581587d_191_Sm1Al3Ni2 |
[
"Mg",
"Mn",
"Sb",
"Sc"
] | 4 | ABCD | MgMnSbSc | Mg1 Mn1 Sb1 Sc1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.415966,
3.415966
],
[
3.415966,
0,
3.415966
],
[
3.415966,
3.415966,
0
]
] | oqmd-2143058 | [
[
1.707979999999999,
1.707979999999999,
1.707979999999999
],
[
3.4159699999999993,
3.4159699999999993,
3.4159699999999993
],
[
0,
0,
0
],
[
5.123949999999999,
5.123949999999999,
5.123949999999999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Mg",
"Mn",
"Sb",
"Sc"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
8.2471,
0,
0
],
[
0,
8.2471,
0
],
[
0,
0,
8.2471
]
] | -21.0438 | [
-0.026,
3.255,
0.003,
-0.315
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.90567 | null | pbe | false | deb16fc5ad8e792e5c730a638aecbba4_216_Mg1Sc1Mn1Sb1 |
[
"Cs",
"Pr"
] | 2 | AB | CsPr | Cs1 Pr1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
3.718091,
3.718091
],
[
3.718091,
0,
3.718091
],
[
3.718091,
3.718091,
0
]
] | oqmd-3705058 | [
[
0,
0,
0
],
[
3.7180900000000023,
3.7180900000000023,
3.7180900000000023
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Cs",
"Pr"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
0.97369,
0,
0
],
[
0,
0.97369,
0
],
[
0,
0,
0.97369
]
] | -3.13762 | [
0,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.009718 | null | pbe | true | 62eb4f1d8f1ef273a5fd5983328bf129_225_Cs1Pr1 |
[
"In",
"Ir",
"Tb"
] | 6 | ABC | InIrTb | In1 Ir1 Tb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.720711125,
0,
0
],
[
-2.360355562,
4.088255758,
0
],
[
0,
0,
6.6623987
]
] | oqmd-7950810 | [
[
-3.6808833510656207e-17,
2.7255000000000003,
1.6656
],
[
2.36036,
1.36275,
4.9968
],
[
2.36036,
1.36275,
1.6656
],
[
-3.6808833510656207e-17,
2.7255000000000003,
4.9968
],
[
0,
0,
0
],
[
0,
0,
3.3312
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}] | [
"In",
"In",
"Ir",
"Ir",
"Tb",
"Tb"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.33040344,
0,
0
],
[
0,
5.33040344,
0
],
[
0,
0,
4.25286927
]
] | -35.7743 | [
0,
0,
0,
0.001,
0,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.003273 | null | pbe | true | 964ac333989da09f7dd600b79dd1d3df_194_Tb2In2Ir2 |
[
"Ca",
"Mg",
"Rb"
] | 3 | ABC | CaMgRb | Ca1 Mg1 Rb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.377116,
4.377116
],
[
4.377116,
0,
4.377116
],
[
4.377116,
4.377116,
0
]
] | oqmd-3751778 | [
[
2.1885600000000016,
2.1885600000000016,
2.1885600000000016
],
[
6.565669999999996,
6.565669999999996,
6.565669999999996
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Ca",
"Mg",
"Rb"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-0.44679,
0,
0
],
[
0,
-0.44679,
0
],
[
0,
0,
-0.44679
]
] | -2.56144 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | false | 1a008cb5d3d073331c47ffaeef14ddfd_216_Rb1Ca1Mg1 |
[
"Hg",
"Pd",
"Sm"
] | 12 | ABC | HgPdSm | Hg1 Pd1 Sm1 | 3 | [
1,
1,
1
] | 3 | [
[
7.373772934,
0,
0
],
[
0,
4.170409538,
0
],
[
0,
0,
8.890604462
]
] | oqmd-6025458 | [
[
2.62564,
3.12781,
0.56993
],
[
6.31252,
3.12781,
3.8753799999999994
],
[
1.06125,
1.0426,
5.01523
],
[
4.74813,
1.0426,
8.32068
],
[
5.66941,
3.12781,
1.13024
],
[
1.98252,
3.12781,
3.31507
],
[
5.39125,
1.0426,
5.57554
],
[
1.70436,
1.0426,
7.76037
],
[
0.39904,
1.0426,
1.7125999999999997
],
[
4.08592,
1.0426,
2.73271
],
[
3.2878500000000006,
3.12781,
6.1579
],
[
6.974730000000001,
3.12781,
7.17801
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Hg",
"Hg",
"Hg",
"Hg",
"Pd",
"Pd",
"Pd",
"Pd",
"Sm",
"Sm",
"Sm",
"Sm"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.12250702,
0,
0
],
[
0,
6.06315806,
0
],
[
0,
0,
6.41382861
]
] | -49.1105 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.022474,
0,
-0.009202
],
[
0.022474,
0,
0.009202
],
[
-0.022474,
0,
-0.009202
],
[
-0.022474,
0,
0.009202
],
[
0.02232,
0,
-0.008542
],
[
0.02232,
0,
0.008542
],
[
-0.02232,
0,
-0.008542
],
[
-0.02232,
0,
0.008542
],
[
0.036735,
0,
0.005554
],
[
0.036735,
0,
-0.005554
],
[
-0.036735,
0,
0.005554
],
[
-0.036735,
0,
-0.005554
]
] | 0.002991 | null | pbe | true | 32b306becb00e1bd85309ac29cebcfb9_62_Sm4Hg4Pd4 |
[
"Be",
"Ge",
"Ni",
"Rh"
] | 4 | ABCD | BeGeNiRh | Be1 Ge1 Ni1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
2.87092,
2.87092
],
[
2.87092,
0,
2.87092
],
[
2.87092,
2.87092,
0
]
] | oqmd-3287210 | [
[
2.87092,
2.87092,
2.87092
],
[
0,
0,
0
],
[
4.30638,
4.30638,
4.30638
],
[
1.43546,
1.43546,
1.43546
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Be",
"Ge",
"Ni",
"Rh"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-7.61409,
0,
0
],
[
0,
-7.61409,
0
],
[
0,
0,
-7.61409
]
] | -22.7617 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002528 | null | pbe | false | 820c09917b2a0d8f6ac3729288924de6_216_Be1Ni1Ge1Rh1 |
[
"Cd",
"Co",
"Cu",
"W"
] | 4 | ABCD | CdCoCuW | Cd1 Co1 Cu1 W1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.069147,
3.069147
],
[
3.069147,
0,
3.069147
],
[
3.069147,
3.069147,
0
]
] | oqmd-2887824 | [
[
3.0691399999999995,
3.0691399999999995,
3.0691399999999995
],
[
0,
0,
0
],
[
4.603720000000002,
4.603720000000002,
4.603720000000002
],
[
1.5345800000000025,
1.5345800000000025,
1.5345800000000025
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Cd",
"Co",
"Cu",
"W"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.73949,
0,
0
],
[
0,
3.73949,
0
],
[
0,
0,
3.73949
]
] | -22.2601 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002596 | null | pbe | true | 56e5c60df2a82e66dc9607aa1a9e385a_216_Cd1Co1Cu1W1 |
[
"Cd",
"K",
"Te",
"Y"
] | 24 | A3BCD | CdKTe3Y | Cd1 K1 Te3 Y1 | 4 | [
1,
1,
1
] | 3 | [
[
8.777970888,
0,
0
],
[
0,
4.740480607,
0
],
[
0,
0,
18.665204974
]
] | oqmd-5427387 | [
[
0.5764700000000004,
1.1851200000000008,
3.0128700000000013
],
[
4.965449999999998,
1.1851200000000008,
6.319730000000008
],
[
3.812519999999997,
3.555359999999998,
12.345469999999992
],
[
8.201500000000003,
3.555359999999998,
15.652329999999996
],
[
3.752509999999997,
3.555359999999998,
3.579209999999994
],
[
8.141490000000003,
3.555359999999998,
5.753389999999995
],
[
0.6364800000000004,
1.1851200000000008,
12.911810000000004
],
[
5.025459999999998,
1.1851200000000008,
15.085990000000004
],
[
3.2446699999999993,
1.1851200000000008,
1.0358599999999996
],
[
8.760150000000003,
3.555359999999998,
1.4193300000000002
],
[
6.3853100000000005,
1.1851200000000008,
3.8582
],
[
1.9963200000000012,
1.1851200000000008,
5.474400000000008
],
[
4.371160000000003,
3.555359999999998,
7.913269999999997
],
[
7.633650000000004,
1.1851200000000008,
8.296740000000005
],
[
1.1443199999999996,
3.555359999999998,
10.368459999999994
],
[
4.40681,
1.1851200000000008,
10.751930000000002
],
[
6.781650000000003,
3.555359999999998,
13.190800000000008
],
[
2.392660000000004,
3.555359999999998,
14.806999999999997
],
[
0.017819999999999964,
1.1851200000000008,
17.245870000000007
],
[
5.533299999999995,
3.555359999999998,
17.629339999999996
],
[
6.419309999999999,
1.1851200000000008,
0.7496200000000001
],
[
2.030320000000001,
1.1851200000000008,
8.582980000000004
],
[
6.747650000000003,
3.555359999999998,
10.082219999999994
],
[
2.358660000000004,
3.555359999999998,
17.915579999999995
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"K",
"K",
"K",
"K",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Y",
"Y",
"Y",
"Y"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
[
3.02140178,
0,
0
],
[
0,
5.10597138,
0
],
[
0,
0,
4.55090284
]
] | -94.62 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.015051,
0,
-0.012294
],
[
-0.015051,
0,
0.012294
],
[
0.015051,
0,
-0.012294
],
[
0.015051,
0,
0.012294
],
[
-0.006558,
0,
0.000914
],
[
-0.006558,
0,
-0.000914
],
[
0.006558,
0,
0.000914
],
[
0.006558,
0,
-0.000914
],
[
0.024135,
0,
-0.003527
],
[
-0.004965,
0,
0.016492
],
[
0.001866,
0,
-0.033905
],
[
0.001866,
0,
0.033905
],
[
-0.004965,
0,
-0.016492
],
[
0.024135,
0,
0.003527
],
[
-0.024135,
0,
-0.003527
],
[
0.004965,
0,
0.016492
],
[
-0.001866,
0,
-0.033905
],
[
-0.001866,
0,
0.033905
],
[
0.004965,
0,
-0.016492
],
[
-0.024135,
0,
0.003527
],
[
-0.009463,
0,
0.017462
],
[
-0.009463,
0,
-0.017462
],
[
0.009463,
0,
0.017462
],
[
0.009463,
0,
-0.017462
]
] | 0.003171 | null | pbe | true | c83d431a3ec6efc73393b1ed6496a670_62_K4Y4Cd4Te12 |
[
"Co",
"Cs",
"Er",
"Te"
] | 12 | A3BCD | CoCsErTe3 | Co1 Cs1 Er1 Te3 | 4 | [
1,
1,
1
] | 3 | [
[
10.475402308,
0,
0
],
[
0,
4.239052904,
0
],
[
-4.428451533,
0,
9.707083133
]
] | oqmd-5989768 | [
[
7.8611,
3.17929,
3.97869
],
[
-1.81415,
1.05976,
5.72839
],
[
1.20934,
1.05976,
2.4002299999999996
],
[
4.837609999999998,
3.17929,
7.306850000000001
],
[
6.423939999999999,
1.05976,
1.36401
],
[
-0.37698000000000104,
3.17929,
8.34308
],
[
8.597789999999998,
3.17929,
1.49406
],
[
4.24202,
3.17929,
1.6407000000000005
],
[
6.5084399999999984,
1.05976,
4.47323
],
[
-0.46149000000000046,
3.17929,
5.23385
],
[
1.8049299999999988,
1.05976,
8.06638
],
[
-2.55084,
1.05976,
8.21302
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Co",
"Co",
"Cs",
"Cs",
"Er",
"Er",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
3.78203501,
0,
0.20446611
],
[
0,
2.75387774,
0
],
[
0.20446611,
0,
2.7800709
]
] | -54.2718 | [
1.469,
1.469,
0.006,
0.006,
0.03,
0.03,
0.079,
0.01,
0.075,
0.075,
0.01,
0.079
] | [
[
0.020152,
0,
-0.011504
],
[
-0.020152,
0,
0.011504
],
[
-0.035844,
0,
-0.04449
],
[
0.035844,
0,
0.04449
],
[
0.012476,
0,
0.022305
],
[
-0.012476,
0,
-0.022305
],
[
-0.026513,
0,
-0.014625
],
[
0.021027,
0,
0.057829
],
[
-0.063112,
0,
-0.00886
],
[
0.063112,
0,
0.00886
],
[
-0.021027,
0,
-0.057829
],
[
0.026513,
0,
0.014625
]
] | 3.80675 | null | pbe | true | ef9875bd05e4e6fdcae01f4ee5ef0fd9_11_Cs2Er2Co2Te6 |
[
"Co",
"Hf",
"Pb",
"Pt"
] | 4 | ABCD | CoHfPbPt | Co1 Hf1 Pb1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.278853,
3.278853
],
[
3.278853,
0,
3.278853
],
[
3.278853,
3.278853,
0
]
] | oqmd-2473959 | [
[
4.918279999999999,
4.918279999999999,
4.918279999999999
],
[
3.278860000000003,
3.278860000000003,
3.278860000000003
],
[
0,
0,
0
],
[
1.6394300000000015,
1.6394300000000015,
1.6394300000000015
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Co",
"Hf",
"Pb",
"Pt"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
7.70912,
0,
0
],
[
0,
7.70912,
0
],
[
0,
0,
7.70912
]
] | -27.6143 | [
0.108,
-0.004,
0.002,
0.007
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.087774 | null | pbe | true | 2a0c46b66791e5085b1d4a05e102b570_216_Hf1Co1Pt1Pb1 |
[
"Co",
"Sn",
"Y",
"Zr"
] | 4 | ABCD | CoSnYZr | Co1 Sn1 Y1 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.445734,
3.445734
],
[
3.445734,
0,
3.445734
],
[
3.445734,
3.445734,
0
]
] | oqmd-2520033 | [
[
5.1686000000000005,
5.1686000000000005,
5.1686000000000005
],
[
0,
0,
0
],
[
3.445729999999997,
3.445729999999997,
3.445729999999997
],
[
1.7228699999999968,
1.7228699999999968,
1.7228699999999968
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Co",
"Sn",
"Y",
"Zr"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-15.35155,
0,
0
],
[
0,
-15.35155,
0
],
[
0,
0,
-15.35155
]
] | -25.861 | [
0.468,
0.018,
0.183,
0.93
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.99999 | null | pbe | true | e4f9d604518db5c84eda9d933405dc13_216_Y1Zr1Co1Sn1 |
[
"Fe",
"N",
"Nb",
"O"
] | 16 | ABCD | FeNNbO | Fe1 N1 Nb1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.337802,
0,
0
],
[
0,
5.593889,
0
],
[
0,
0,
6.647653
]
] | oqmd-4713545 | [
[
2.3266300000000015,
1.8884399999999992,
1.022569999999997
],
[
0.3422699999999998,
4.68537,
1.022569999999997
],
[
4.995530000000001,
1.8884399999999992,
5.6250899999999975
],
[
3.011160000000001,
4.68537,
5.6250899999999975
],
[
0.3922000000000001,
2.6824300000000023,
0.7580099999999981
],
[
2.276699999999999,
5.47938,
0.7580099999999981
],
[
3.061089999999998,
2.6824300000000023,
5.889639999999997
],
[
4.945590000000002,
5.47938,
5.889639999999997
],
[
5.0548600000000015,
2.317180000000003,
2.6480900000000003
],
[
2.951839999999998,
5.11413,
2.6480900000000003
],
[
2.3859400000000024,
2.317180000000003,
3.999560000000002
],
[
0.28296000000000004,
5.11413,
3.999560000000002
],
[
4.848830000000001,
0.3705900000000002,
2.250529999999999
],
[
3.1578699999999977,
3.167530000000001,
2.250529999999999
],
[
2.1799199999999996,
0.3705900000000002,
4.397099999999999
],
[
0.4889700000000001,
3.167530000000001,
4.397099999999999
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"N",
"N",
"N",
"N",
"Nb",
"Nb",
"Nb",
"Nb",
"O",
"O",
"O",
"O",
"Fe",
"Fe",
"Fe",
"Fe"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
34.80978,
0,
0
],
[
0,
31.93418,
0
],
[
0,
0,
35.86591
]
] | -132.083 | [
-0.023,
-0.024,
-0.026,
-0.022,
-0.214,
-0.231,
-0.235,
-0.228,
0.035,
0.036,
0.035,
0.039,
3.381,
3.37,
3.372,
3.381
] | [
[
-0.012009,
-0.036025,
-0.020817
],
[
0.012009,
-0.036025,
-0.020817
],
[
-0.012009,
-0.036025,
0.020817
],
[
0.012009,
-0.036025,
0.020817
],
[
0.01621,
0.044238,
-0.029118
],
[
-0.01621,
0.044238,
-0.029118
],
[
0.01621,
0.044238,
0.029118
],
[
-0.01621,
0.044238,
0.029118
],
[
-0.012529,
-0.00451,
0.019719
],
[
0.012529,
-0.00451,
0.019719
],
[
-0.012529,
-0.00451,
-0.019719
],
[
0.012529,
-0.00451,
-0.019719
],
[
0.028467,
-0.003703,
0.016618
],
[
-0.028467,
-0.003703,
0.016618
],
[
0.028467,
-0.003703,
-0.016618
],
[
-0.028467,
-0.003703,
-0.016618
]
] | 12.4188 | null | pbe | false | d61e71d2850ade9d0e006927243799f6_29_Nb4Fe4N4O4 |
[
"Dy",
"H",
"Ni"
] | 12 | A4BC | DyH4Ni | Dy1 H4 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
3.610422937,
0,
0
],
[
0,
4.68458398,
0
],
[
-1.795607348,
0,
5.686508852
]
] | oqmd-5646778 | [
[
0.9047700000000004,
3.5134399999999983,
1.3336900000000025
],
[
0.9100400000000004,
1.1711500000000017,
4.352820000000002
],
[
2.7099600000000006,
2.364930000000001,
0.6325300000000001
],
[
2.7099600000000006,
4.661940000000002,
0.6325300000000001
],
[
0.9069699999999998,
1.1711500000000017,
1.8670600000000004
],
[
-0.8978022764187542,
0,
2.843249999999998
],
[
-0.8978022764187542,
2.342290000000001,
2.843249999999998
],
[
0.9078399999999992,
3.5134399999999983,
3.819449999999998
],
[
-0.895149999999998,
0.02264000000000002,
5.053979999999998
],
[
-0.895149999999998,
2.3196500000000015,
5.053979999999998
],
[
2.7016300000000006,
1.1711500000000017,
1.7450500000000009
],
[
-0.8868099999999992,
3.5134399999999983,
3.941459999999998
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Dy",
"Dy",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"Ni",
"Ni"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
21.8751933,
0,
-0.43537431
],
[
0,
22.42392742,
0
],
[
-0.43537431,
0,
20.2953525
]
] | -53.1369 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001
] | [
[
-0.002839,
0,
0.013377
],
[
0.002839,
0,
-0.013377
],
[
-0.002963,
-0.017965,
0.001099
],
[
-0.002963,
0.017965,
0.001099
],
[
-0.006208,
0,
-0.01366
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.006208,
0,
0.01366
],
[
0.002963,
-0.017965,
-0.001099
],
[
0.002963,
0.017965,
-0.001099
],
[
0.027781,
0,
0.014508
],
[
-0.027781,
0,
-0.014508
]
] | 0.007388 | null | pbe | true | 939ecbd86cddc3bd73f9476188396501_11_Dy2Ni2H8 |
[
"Fe",
"Hf",
"In"
] | 4 | A2BC | Fe2HfIn | Fe2 Hf1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.194232,
3.194232
],
[
3.194232,
0,
3.194232
],
[
3.194232,
3.194232,
0
]
] | oqmd-2345370 | [
[
0,
0,
0
],
[
4.791349999999998,
4.791349999999998,
4.791349999999998
],
[
1.5971200000000014,
1.5971200000000014,
1.5971200000000014
],
[
3.194240000000003,
3.194240000000003,
3.194240000000003
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Fe",
"Fe",
"Hf",
"In"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
25.28827,
0,
0
],
[
0,
25.28827,
0
],
[
0,
0,
25.28827
]
] | -28.6908 | [
2.34,
2.591,
-0.138,
-0.027
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.77689 | null | pbe | true | 7341885f53f6637592add0c2122864eb_216_Hf1In1Fe2 |
[
"Gd",
"La",
"Mg"
] | 10 | A2B2C | Gd2La2Mg | Gd2 La2 Mg1 | 3 | [
1,
1,
1
] | 3 | [
[
8.903970677,
0,
0
],
[
0,
8.903970677,
0
],
[
0,
0,
4.198727499
]
] | oqmd-5882441 | [
[
5.74142,
1.28944,
0
],
[
1.28944,
3.16255,
0
],
[
7.61453,
5.74142,
0
],
[
3.16255,
7.61453,
0
],
[
3.03594,
1.4160400000000002,
2.09936
],
[
7.487930000000001,
3.03594,
2.09936
],
[
1.4160400000000002,
5.86803,
2.09936
],
[
5.86803,
7.487930000000001,
2.09936
],
[
0,
0,
0
],
[
4.45199,
4.45199,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"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"]}] | [
"Gd",
"Gd",
"Gd",
"Gd",
"La",
"La",
"La",
"La",
"Mg",
"Mg"
] | 2024-11-01 00:00:00 | [
0.4,
0.4,
0.2
] | [
[
2.43255874,
0,
0
],
[
0,
2.43255874,
0
],
[
0,
0,
-0.33100406
]
] | -39.8929 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.001524,
0.001524,
0
],
[
0.001524,
-0.001524,
0
],
[
-0.001524,
0.001524,
0
],
[
-0.001524,
-0.001524,
0
],
[
-0.003174,
0.003174,
0
],
[
-0.003174,
-0.003174,
0
],
[
0.003174,
0.003174,
0
],
[
0.003174,
-0.003174,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003161 | null | pbe | true | 65784968f093304149d527a1939bd3ba_127_La4Gd4Mg2 |
[
"Gd",
"Pu",
"Zr"
] | 3 | ABC | GdPuZr | Gd1 Pu1 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.484000717,
3.484000717
],
[
3.484000717,
0,
3.484000717
],
[
3.484000717,
3.484000717,
0
]
] | oqmd-5094372 | [
[
0,
0,
0
],
[
1.7419999999999984,
1.7419999999999984,
1.7419999999999984
],
[
3.4840000000000035,
3.4840000000000035,
3.4840000000000035
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Gd",
"Pu",
"Zr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
36.10496056,
0,
0
],
[
0,
36.10496056,
0
],
[
0,
0,
36.10496056
]
] | -24.5494 | [
0.426,
5.79,
0.539
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.26922 | null | pbe | true | d6de7948c7736ffed5d2b6b48faa5bd6_216_Gd1Pu1Zr1 |
[
"Cs",
"Mg"
] | 10 | AB | CsMg | Cs1 Mg1 | 2 | [
1,
1,
1
] | 3 | [
[
3.34805,
5.795806,
0
],
[
-11.40709,
10.446114,
0
],
[
0,
0,
5.38693
]
] | oqmd-2468368 | [
[
-1.0283999999999969,
9.377390000000002,
0
],
[
-5.807949999999994,
8.062029999999996,
0
],
[
-7.062500000000001,
12.845550000000006,
0
],
[
-1.8158800000000024,
5.999110000000001,
2.6934600000000004
],
[
-9.596829999999995,
10.47911,
2.6934600000000004
],
[
1.6872899999999995,
5.927920000000004,
0
],
[
0.0030000000000021455,
3.035949999999996,
0
],
[
1.3840900000000014,
4.163390000000003,
2.6934600000000004
],
[
-1.3739899999999954,
1.893839999999996,
2.6934600000000004
],
[
-4.161460000000004,
10.910240000000003,
2.6934600000000004
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
0.21557,
-0.04194,
0
],
[
-0.04194,
0.15045,
0
],
[
0,
0,
0.14759
]
] | -10.136 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.004455,
-0.013405,
0
],
[
0.004359,
0.016226,
0
],
[
-0.007359,
-0.007218,
0
],
[
-0.002621,
0.003071,
0
],
[
-0.005666,
-0.002557,
0
],
[
0.000058,
-0.00756,
0
],
[
-0.002713,
-0.005825,
0
],
[
0.021906,
-0.012602,
0
],
[
-0.018619,
0.00926,
0
],
[
0.015109,
0.02061,
0
]
] | null | null | pbe | false | 79dc4be5e2ede313cca39828d0d48cd6_6_Cs5Mg5 |
[
"Ir",
"Ni",
"Th"
] | 6 | A3B2C | Ir3Ni2Th | Ir3 Ni2 Th1 | 3 | [
1,
1,
1
] | 3 | [
[
5.270546749,
0,
0
],
[
-2.635273374,
4.564427376,
0
],
[
0,
0,
4.061543778
]
] | oqmd-9172549 | [
[
2.63527,
0,
2.03077
],
[
-1.3176345577322075,
2.28221,
2.03077
],
[
1.3176399999999997,
2.28221,
2.03077
],
[
2.63527,
1.52148,
0
],
[
2.313076729139757e-16,
3.04295,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Ir",
"Ir",
"Ir",
"Ni",
"Ni",
"Th"
] | 2024-11-01 00:00:00 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
16.38571553,
0,
0
],
[
0,
16.38571553,
0
],
[
0,
0,
16.53034038
]
] | -48.4231 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002619 | null | pbe | true | ec50e3d1483f7b561b2a5ce7fe13372f_191_Th1Ni2Ir3 |
[
"Be",
"Ge",
"Os",
"Zr"
] | 4 | ABCD | BeGeOsZr | Be1 Ge1 Os1 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.10961,
3.10961
],
[
3.10961,
0,
3.10961
],
[
3.10961,
3.10961,
0
]
] | oqmd-2974771 | [
[
4.66441,
4.66441,
4.66441
],
[
3.10961,
3.10961,
3.10961
],
[
1.5547999999999995,
1.5547999999999995,
1.5547999999999995
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Be",
"Ge",
"Os",
"Zr"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.6308,
0,
0
],
[
0,
6.6308,
0
],
[
0,
0,
6.6308
]
] | -28.5252 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000091 | null | pbe | true | d55d36cf4a3e19ed04e2bca3c6e447ce_216_Zr1Be1Ge1Os1 |
[
"Br",
"Cs",
"Eu",
"In"
] | 10 | A6B2CD | Br6Cs2EuIn | Br6 Cs2 Eu1 In1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
5.830273867,
5.830273867
],
[
5.830273867,
0,
5.830273867
],
[
5.830273867,
5.830273867,
0
]
] | oqmd-8709303 | [
[
2.9336999999999995,
5.83027,
5.83027
],
[
5.83027,
2.9336999999999995,
5.83027
],
[
5.83027,
5.83027,
8.72685
],
[
5.83027,
5.83027,
2.9336999999999995
],
[
5.830269999999999,
8.72685,
5.83027
],
[
8.72685,
5.830269999999999,
5.830269999999999
],
[
2.91514,
2.91514,
2.91514
],
[
8.74541,
8.74541,
8.74541
],
[
0,
0,
0
],
[
5.830269999999999,
5.830269999999999,
5.830269999999999
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Cs",
"Cs",
"Eu",
"In"
] | 2024-11-01 00:00:00 | [
0.6,
0.2,
0.1,
0.1
] | [
[
2.72935095,
0,
0
],
[
0,
2.72935095,
0
],
[
0,
0,
2.72935095
]
] | -32.132 | [
0.005,
0.006,
0.006,
0.006,
0.006,
0.005,
0,
0,
0.013,
0.034
] | [
[
0.003264,
0,
0
],
[
0,
0.003264,
0
],
[
0,
0,
-0.003264
],
[
0,
0,
0.003264
],
[
0,
-0.003264,
0
],
[
-0.003264,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.11165 | null | pbe | false | 377a10d96e02e4f4904f0d4a7ffc0301_225_Cs2Eu1In1Br6 |
[
"Co",
"Er",
"Pt",
"Si"
] | 8 | A4B2CD | CoEr2PtSi4 | Co1 Er2 Pt1 Si4 | 4 | [
1,
1,
1
] | 3 | [
[
4.072340566,
0,
0
],
[
0,
2.003645806,
8.311610301
],
[
0,
-2.003645806,
8.311610301
]
] | oqmd-6648733 | [
[
0,
-6.537188565082767e-17,
11.25766
],
[
2.03617,
1.0446860479498625e-17,
1.7432
],
[
0,
-1.1035848531298812e-16,
14.926239999999998
],
[
2.03617,
1.731222553199204e-17,
5.418669999999999
],
[
0,
-2.4944243060087993e-17,
4.03142
],
[
2.03617,
-4.5934994683806056e-17,
7.78247
],
[
0,
-2.1758339543151108e-17,
9.02927
],
[
2.03617,
2.1621682391057162e-17,
12.30395
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Co",
"Er",
"Er",
"Pt",
"Si",
"Si",
"Si",
"Si"
] | 2024-11-01 00:00:00 | [
0.125,
0.25,
0.125,
0.5
] | [
[
-2.27724378,
0,
0
],
[
0,
-1.9418177,
0
],
[
0,
0,
-1.45400633
]
] | -50.9258 | [
0.004,
-0.001,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.022969
],
[
0,
0,
0.04942
],
[
0,
0,
-0.023895
],
[
0,
0,
-0.008371
],
[
0,
0,
0.007856
],
[
0,
0,
-0.016788
],
[
0,
0,
0.013483
],
[
0,
0,
0.001263
]
] | -0.00202 | null | pbe | true | 2383a77744a63e106974f1e32a491f10_38_Er2Co1Si4Pt1 |
[
"Co",
"Ge",
"Rh",
"Sm"
] | 8 | A4B2CD | CoGe4RhSm2 | Co1 Ge4 Rh1 Sm2 | 4 | [
1,
1,
1
] | 3 | [
[
4.277031298,
0,
0
],
[
0,
2.130972495,
8.443092382
],
[
0,
-2.130972495,
8.443092382
]
] | oqmd-9767055 | [
[
0,
9.500852726996028e-17,
11.51593
],
[
0,
-4.7882503934793866e-17,
4.12506
],
[
2.1385200000000006,
5.4643865817451517e-17,
7.800919999999999
],
[
0,
5.2260717529209804e-17,
9.238989999999998
],
[
2.1385200000000006,
8.201927748851006e-17,
12.55089
],
[
2.1385200000000006,
5.379157996806203e-17,
5.39715
],
[
2.1385200000000006,
1.110323456172755e-18,
1.8327599999999995
],
[
0,
4.0323108311790586e-17,
15.08299
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Co",
"Ge",
"Ge",
"Ge",
"Ge",
"Rh",
"Sm",
"Sm"
] | 2024-11-01 00:00:00 | [
0.125,
0.5,
0.125,
0.25
] | [
[
2.43318975,
0,
0
],
[
0,
-2.92709296,
0
],
[
0,
0,
-0.38936323
]
] | -48.2183 | [
0.001,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.021052
],
[
0,
0,
-0.008758
],
[
0,
0,
0.055753
],
[
0,
0,
-0.04499
],
[
0,
0,
-0.015395
],
[
0,
0,
0.028381
],
[
0,
0,
-0.05946
],
[
0,
0,
0.023418
]
] | -0.00003 | null | pbe | false | b9160dce5540cb1868d431ac6b0a03ab_38_Sm2Co1Ge4Rh1 |
[
"O",
"S",
"Tl"
] | 11 | A7B2C2 | O7S2Tl2 | O7 S2 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.667172224,
-5.25805986,
0
],
[
3.667172224,
5.25805986,
0
],
[
-0.714849247,
0,
4.939325604
]
] | oqmd-9436548 | [
[
0,
0,
0
],
[
5.478000000000001,
-1.2286999999999997,
0.97015
],
[
5.478000000000001,
1.2287000000000017,
0.97015
],
[
2.1656,
3.8499773813372644e-16,
1.11484
],
[
4.453890000000001,
7.44489021088961e-16,
3.824489999999999
],
[
1.1414899999999997,
-1.2287,
3.96918
],
[
1.14149,
1.2287000000000006,
3.96918
],
[
5.73263,
6.623477188816382e-16,
0.23219
],
[
0.8868599999999998,
3.2746633804817904e-16,
4.70714
],
[
3.3097500000000006,
-2.16171,
2.46966
],
[
3.30975,
2.1617100000000007,
2.46966
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"S",
"S",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.6363636363636364,
0.18181818181818185,
0.18181818181818185
] | [
[
29.84595598,
0,
0.34845084
],
[
0,
29.7604354,
0
],
[
0.34845084,
0,
27.92859362
]
] | -60.8796 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.020879,
-0.04831,
-0.030398
],
[
-0.020879,
0.04831,
-0.030398
],
[
-0.02725,
0,
0.042845
],
[
0.02725,
0,
-0.042845
],
[
0.020879,
-0.04831,
0.030398
],
[
0.020879,
0.04831,
0.030398
],
[
-0.084475,
0,
-0.050145
],
[
0.084475,
0,
0.050145
],
[
0,
0.005269,
0
],
[
0,
-0.005269,
0
]
] | null | null | pbe | false | f545b181f9d119088b4444fd51b2499d_12_Tl2S2O7 |
[
"C",
"Gd",
"H",
"N",
"Ni",
"O"
] | 106 | A19B16C11D5EF | C16GdH19N5NiO11 | C16 Gd1 H19 N5 Ni1 O11 | 6 | [
1,
1,
1
] | 3 | [
[
8.281504743,
0,
0
],
[
0.990118975,
10.911058034,
0
],
[
1.27341228,
3.680258341,
10.853879006
]
] | oqmd-10046898 | [
[
1.8552,
6.87282,
0.09024
],
[
1.86127,
1.77467,
0.34734
],
[
4.592559999999999,
5.65112,
0.57761
],
[
1.2976500000000002,
6.91213,
1.4261600000000003
],
[
4.77022,
9.52655,
1.5355800000000002
],
[
4.53749,
6.071360000000001,
1.86569
],
[
6.58843,
3.1542400000000006,
1.98048
],
[
1.00601,
5.67854,
2.04548
],
[
1.02215,
8.104150000000002,
2.14366
],
[
5.92965,
1.83391,
2.41229
],
[
5.771060000000001,
9.36865,
2.54448
],
[
8.673160000000001,
5.6200600000000005,
3.2774200000000007
],
[
8.662070000000003,
8.01342,
3.4060000000000006
],
[
5.8131,
1.72205,
3.923010000000001
],
[
8.32241,
6.79626,
3.9585
],
[
7.66723,
9.22461,
5.2406
],
[
2.87781,
5.3667,
5.61328
],
[
2.22263,
7.795060000000001,
6.89538
],
[
4.731939999999999,
12.869260000000002,
6.93087
],
[
1.8829599999999995,
6.5779,
7.44788
],
[
1.87188,
8.97125,
7.576460000000001
],
[
4.773969999999999,
5.222660000000001,
8.3094
],
[
4.61538,
12.7574,
8.44159
],
[
9.52289,
6.48716,
8.71022
],
[
9.539020000000002,
8.91278,
8.8084
],
[
3.95661,
11.437080000000002,
8.8734
],
[
6.00755,
8.51996,
8.98819
],
[
5.77481,
5.06477,
9.31829
],
[
9.24738,
7.67919,
9.42772
],
[
5.952480000000001,
8.9402,
10.27627
],
[
8.68376,
12.81665,
10.50654
],
[
8.68984,
7.718500000000001,
10.763640000000002
],
[
1.4017800000000002,
11.18787,
3.00464
],
[
9.143249999999998,
3.4034500000000003,
7.849240000000001
],
[
7.2978,
5.04981,
0.32586
],
[
2.87623,
1.4808,
0.6487
],
[
7.43456,
9.030200000000002,
0.7398500000000001
],
[
1.6303000000000003,
2.7620599999999995,
0.7798800000000001
],
[
1.2934000000000003,
4.754130000000001,
1.5424300000000002
],
[
4.920909999999999,
1.77607,
1.97356
],
[
5.88215,
3.99074,
2.08431
],
[
6.55002,
10.140660000000002,
2.39015
],
[
6.2172,
8.36788,
2.48788
],
[
7.43732,
3.37273,
2.64458
],
[
5.30907,
9.479440000000002,
3.53163
],
[
8.51183,
4.655999999999999,
3.74204
],
[
6.138020000000001,
11.803380000000002,
4.18946
],
[
5.431710000000001,
2.64427,
4.37565
],
[
2.31515,
5.89522,
4.83653
],
[
7.496330000000001,
2.25667,
4.86257
],
[
7.821899999999999,
6.758470000000001,
4.92331
],
[
6.68843,
8.751310000000002,
5.09656
],
[
2.99328,
4.31867,
5.33
],
[
7.55176,
10.272650000000002,
5.523880000000001
],
[
3.8566,
5.840010000000001,
5.75732
],
[
2.723139999999999,
7.83285,
5.93057
],
[
3.04871,
12.334650000000003,
5.9913
],
[
8.229880000000001,
8.69609,
6.017350000000001
],
[
5.11333,
11.947050000000004,
6.478230000000001
],
[
4.407019999999999,
2.78794,
6.66442
],
[
2.03321,
9.93532,
7.111830000000001
],
[
5.23596,
5.111869999999999,
7.32225
],
[
3.1077200000000005,
11.21859,
8.2093
],
[
4.32784,
6.223440000000001,
8.366
],
[
3.9950100000000006,
4.45066,
8.46373
],
[
4.662890000000001,
10.60057,
8.76956
],
[
5.6241200000000005,
12.81525,
8.88031
],
[
9.25163,
9.83718,
9.31145
],
[
8.91473,
11.82926,
10.074
],
[
3.11048,
5.561120000000001,
10.11402
],
[
7.66881,
13.11052,
10.205180000000002
],
[
3.24724,
9.54151,
10.52802
],
[
7.095260000000001,
3.014520000000001,
0.6255
],
[
3.97287,
9.69269,
0.70512
],
[
4.51311,
6.441760000000001,
2.9806400000000006
],
[
2.4700800000000003,
2.37781,
3.17085
],
[
3.3076100000000004,
10.09264,
4.94187
],
[
7.23743,
4.49868,
5.91201
],
[
8.07496,
12.21351,
7.68303
],
[
6.03193,
8.14956,
7.87324
],
[
6.572160000000001,
4.898619999999999,
10.148759999999998
],
[
3.44978,
11.57679,
10.22838
],
[
7.216550000000001,
1.08958,
0.06618
],
[
3.3284800000000003,
13.501730000000002,
10.787699999999996
],
[
0.90982,
0.805,
0.76583
],
[
1.30861,
9.31275,
1.70949
],
[
6.71517,
0.7379300000000001,
1.9701400000000004
],
[
2.8240999999999996,
1.1479699999999995,
3.0832
],
[
3.2803,
3.309940000000001,
3.14297
],
[
1.20215,
2.58843,
3.2686500000000005
],
[
3.02936,
9.41946,
3.905
],
[
8.4151,
9.23674,
4.00141
],
[
8.11405,
12.32736,
4.46492
],
[
6.234629999999999,
4.69838,
5.21964
],
[
2.45127,
11.03402,
5.244759999999999
],
[
8.093769999999997,
3.557300000000001,
5.60912
],
[
4.3104000000000005,
9.89294,
5.634240000000001
],
[
2.4309799999999995,
2.26395,
6.38896
],
[
2.12994,
5.35458,
6.85247
],
[
7.515670000000001,
5.17186,
6.94888
],
[
9.34289,
12.00288,
7.58523
],
[
7.264730000000001,
11.28138,
7.71091
],
[
7.720929999999999,
13.44335,
7.77068
],
[
3.82986,
13.853389999999996,
8.88374
],
[
9.23643,
5.27856,
9.14439
],
[
9.63521,
13.786310000000002,
10.088050000000004
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"Gd",
"Gd",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"Ni",
"Ni",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-11-01 00:00:00 | [
0.3018867924528302,
0.01886792452830189,
0.3584905660377358,
0.09433962264150944,
0.01886792452830189,
0.20754716981132076
] | [
[
35.1009862,
0.37322663,
0.38571774
],
[
0.37322663,
34.96024266,
0.02956904
],
[
0.38571774,
0.02956904,
36.25131448
]
] | -667.969 | [
-0.004,
-0.001,
0,
0.002,
0.004,
0,
0,
-0.001,
0,
0,
0.001,
0,
0.002,
0.001,
0,
0,
0,
0,
0.001,
0.002,
0,
0.001,
0,
0,
-0.001,
0,
0,
0.004,
0.002,
0,
-0.001,
-0.004,
0.004,
0.004,
0.003,
0.001,
0,
0.001,
0,
0,
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0,
0,
0.001,
0,
0.001,
0.003,
0.042,
0.022,
0,
0,
0,
0,
0,
0,
0.022,
0.042,
1.769,
1.769,
0.067,
0.031,
0.036,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.036,
0.031,
0.067
] | [
[
0.031786,
0.015745,
-0.046958
],
[
0.032234,
0.032799,
-0.026447
],
[
0.003109,
0.030882,
0.106173
],
[
-0.001612,
0.009907,
0.00648
],
[
-0.139778,
0.023713,
-0.155368
],
[
-0.0063,
0.03415,
0.103779
],
[
0.007774,
0.037001,
0.03598
],
[
0.006491,
-0.039176,
-0.018647
],
[
0.011522,
0.013193,
-0.023691
],
[
-0.053929,
-0.006783,
-0.027429
],
[
0.025512,
-0.017325,
0.031489
],
[
-0.016519,
-0.044422,
0.029807
],
[
0.001296,
0.004236,
0.002087
],
[
-0.057917,
-0.000092,
0.039231
],
[
-0.027688,
-0.023519,
0.051057
],
[
-0.033104,
-0.008901,
0.054628
],
[
0.033104,
0.008901,
-0.054628
],
[
0.027688,
0.023519,
-0.051057
],
[
0.057917,
0.000092,
-0.039231
],
[
-0.001296,
-0.004236,
-0.002087
],
[
0.016519,
0.044422,
-0.029807
],
[
-0.025512,
0.017325,
-0.031489
],
[
0.053929,
0.006783,
0.027429
],
[
-0.011522,
-0.013193,
0.023691
],
[
-0.006491,
0.039176,
0.018647
],
[
-0.007774,
-0.037001,
-0.03598
],
[
0.0063,
-0.03415,
-0.103779
],
[
0.139778,
-0.023713,
0.155368
],
[
0.001612,
-0.009907,
-0.00648
],
[
-0.003109,
-0.030882,
-0.106173
],
[
-0.032234,
-0.032799,
0.026447
],
[
-0.031786,
-0.015745,
0.046958
],
[
-0.007105,
-0.006767,
0.015055
],
[
0.007105,
0.006767,
-0.015055
],
[
0.00881,
-0.017347,
-0.002384
],
[
-0.029236,
0.010805,
-0.010838
],
[
0.000269,
-0.000268,
-0.016789
],
[
0.012192,
-0.033475,
-0.003392
],
[
-0.011474,
0.028953,
0.010215
],
[
0.033354,
-0.019349,
0.003261
],
[
0.017951,
-0.014971,
-0.003916
],
[
-0.030577,
-0.035584,
0.008456
],
[
-0.016463,
0.025866,
0.001313
],
[
-0.022771,
-0.008459,
-0.023931
],
[
0.011808,
-0.021069,
-0.024806
],
[
0.003213,
0.015849,
-0.011863
],
[
0.0035,
0.003508,
-0.019936
],
[
0.014024,
-0.036865,
-0.010214
],
[
0.03933,
-0.003026,
0.009033
],
[
-0.02231,
-0.032903,
0.011934
],
[
0.008285,
-0.011401,
-0.014272
],
[
0.021549,
0.000513,
0.009055
],
[
0.014819,
0.052797,
-0.01335
],
[
-0.014819,
-0.052797,
0.01335
],
[
-0.021549,
-0.000513,
-0.009055
],
[
-0.008285,
0.011401,
0.014272
],
[
0.02231,
0.032903,
-0.011934
],
[
-0.03933,
0.003026,
-0.009033
],
[
-0.014024,
0.036865,
0.010214
],
[
-0.0035,
-0.003508,
0.019936
],
[
-0.003213,
-0.015849,
0.011863
],
[
-0.011808,
0.021069,
0.024806
],
[
0.022771,
0.008459,
0.023931
],
[
0.016463,
-0.025866,
-0.001313
],
[
0.030577,
0.035584,
-0.008456
],
[
-0.017951,
0.014971,
0.003916
],
[
-0.033354,
0.019349,
-0.003261
],
[
0.011474,
-0.028953,
-0.010215
],
[
-0.012192,
0.033475,
0.003392
],
[
-0.000269,
0.000268,
0.016789
],
[
0.029236,
-0.010805,
0.010838
],
[
-0.00881,
0.017347,
0.002384
],
[
0.01528,
0.036966,
-0.040865
],
[
0.136398,
-0.034007,
0.143545
],
[
0.002648,
-0.042293,
-0.111059
],
[
0.009713,
0.014606,
-0.007262
],
[
0.031074,
-0.012452,
0.003702
],
[
-0.031074,
0.012452,
-0.003702
],
[
-0.009713,
-0.014606,
0.007262
],
[
-0.002648,
0.042293,
0.111059
],
[
-0.136398,
0.034007,
-0.143545
],
[
-0.01528,
-0.036966,
0.040865
],
[
-0.008769,
0.008806,
-0.0137
],
[
0.008769,
-0.008806,
0.0137
],
[
-0.018998,
-0.01076,
0.020331
],
[
-0.000196,
0.006532,
-0.001987
],
[
0.024808,
-0.028009,
-0.009277
],
[
-0.021408,
0.07446,
-0.008151
],
[
-0.069236,
-0.079335,
0.000331
],
[
0.064362,
-0.028587,
-0.008933
],
[
0.02132,
0.058344,
0.086676
],
[
0.013101,
0.006231,
-0.028395
],
[
0.050045,
0.030136,
0.04771
],
[
0.072645,
-0.034192,
0.062255
],
[
0.035908,
-0.012099,
-0.023773
],
[
-0.035908,
0.012099,
0.023773
],
[
-0.072645,
0.034192,
-0.062255
],
[
-0.050045,
-0.030136,
-0.04771
],
[
-0.013101,
-0.006231,
0.028395
],
[
-0.02132,
-0.058344,
-0.086676
],
[
-0.064362,
0.028587,
0.008933
],
[
0.069236,
0.079335,
-0.000331
],
[
0.021408,
-0.07446,
0.008151
],
[
-0.024808,
0.028009,
0.009277
],
[
0.000196,
-0.006532,
0.001987
],
[
0.018998,
0.01076,
-0.020331
]
] | 3.99953 | null | pbe | false | 25222f18ea2233fde35b5c3eae2c2608_2_Gd2Ni2H38C32N10O22 |
[
"O",
"Sr",
"W"
] | 20 | A3BC | O3SrW | O3 Sr1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
5.637039,
0,
0
],
[
0,
5.64814,
0
],
[
0,
0,
7.987361
]
] | oqmd-2059161 | [
[
4.156030000000001,
1.4837300000000024,
0.07068
],
[
4.299529999999999,
4.307800000000002,
0.07068
],
[
0.09946000000000002,
2.817079999999998,
1.9968400000000015
],
[
2.719059999999999,
5.641149999999998,
1.9968400000000015
],
[
4.156030000000001,
1.4837300000000024,
3.922999999999997
],
[
4.299529999999999,
4.307800000000002,
3.922999999999997
],
[
1.337509999999997,
1.340340000000003,
4.064370000000005
],
[
1.481010000000001,
4.164420000000001,
4.064370000000005
],
[
2.917979999999998,
0.00698999999999998,
5.990519999999997
],
[
5.537590000000001,
2.8310600000000017,
5.990519999999997
],
[
1.337509999999997,
1.340340000000003,
7.91668
],
[
1.481010000000001,
4.164420000000001,
7.91668
],
[
5.633029999999999,
0.02306000000000001,
1.9968400000000015
],
[
2.8225300000000018,
2.8471300000000004,
1.9968400000000015
],
[
2.814499999999997,
2.8010099999999993,
5.990519999999997
],
[
0.004009999999999998,
5.625079999999999,
5.990519999999997
],
[
2.818519999999998,
0,
0
],
[
0,
2.82407,
0
],
[
2.818519999999998,
0,
3.993680000000003
],
[
0,
2.82407,
3.993680000000003
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Sr",
"Sr",
"Sr",
"Sr",
"W",
"W",
"W",
"W"
] | 2024-11-01 00:00:00 | [
0.6,
0.2,
0.2
] | [
[
42.23263,
0,
0
],
[
0,
38.81945,
0
],
[
0,
0,
40.01939
]
] | -164.767 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.001011,
-0.008413,
-0.001194
],
[
-0.001011,
-0.008413,
-0.001194
],
[
-0.007093,
0.018193,
0
],
[
0.007093,
0.018193,
0
],
[
0.001011,
-0.008413,
0.001194
],
[
-0.001011,
-0.008413,
0.001194
],
[
0.001011,
0.008413,
-0.001194
],
[
-0.001011,
0.008413,
-0.001194
],
[
-0.007093,
-0.018193,
0
],
[
0.007093,
-0.018193,
0
],
[
0.001011,
0.008413,
0.001194
],
[
-0.001011,
0.008413,
0.001194
],
[
0.011579,
-0.000774,
0
],
[
-0.011579,
-0.000774,
0
],
[
0.011579,
0.000774,
0
],
[
-0.011579,
0.000774,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001415 | null | pbe | false | 5a91563ae94493a2bd23820cb1773a9d_62_Sr4W4O12 |
[
"B",
"Fe",
"Ir",
"Yb"
] | 11 | A4B4C2D | B4Fe4IrYb2 | B4 Fe4 Ir1 Yb2 | 4 | [
1,
1,
1
] | 3 | [
[
0,
4.922317988,
5.375437237
],
[
2.529015722,
0,
5.375437237
],
[
2.529015722,
4.922317988,
0
]
] | oqmd-6130924 | [
[
2.52902,
1.5930499999999996,
6.83527
],
[
2.52902,
1.59305,
3.91561
],
[
2.5290199999999996,
8.251589999999998,
6.83527
],
[
2.5290199999999996,
8.251589999999998,
3.91561
],
[
1.2645093220288646,
2.4611586804393957,
5.37544
],
[
1.26451,
2.46116,
2.68772
],
[
1.2645091889341182,
2.461161578607893,
0
],
[
3.79352,
7.383479999999999,
8.06316
],
[
0,
0,
0
],
[
2.52902,
4.92232,
6.985259999999999
],
[
2.52902,
4.92232,
3.76561
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}] | [
"B",
"B",
"B",
"B",
"Fe",
"Fe",
"Fe",
"Fe",
"Ir",
"Yb",
"Yb"
] | 2024-11-01 00:00:00 | [
0.3636363636363637,
0.3636363636363637,
0.09090909090909093,
0.18181818181818185
] | [
[
3.4333453,
0,
0
],
[
0,
3.29958516,
0
],
[
0,
0,
3.37884166
]
] | -76.4775 | [
-0.054,
-0.058,
-0.058,
-0.054,
1.822,
0.594,
1.827,
0.594,
-0.007,
-0.036,
-0.036
] | [
[
0,
-0.007236,
0.011895
],
[
0,
-0.007236,
-0.011895
],
[
0,
0.007236,
0.011895
],
[
0,
0.007236,
-0.011895
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.007756
],
[
0,
0,
0.007756
]
] | 4.59687 | null | pbe | false | 7c2831b08eaf2dddb80ba084268701e5_69_Yb2Fe4B4Ir1 |
[
"Br",
"La",
"P",
"Tm"
] | 5 | A2BCD | Br2LaPTm | Br2 La1 P1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
4.089399514,
0,
0
],
[
-2.044699757,
3.541523865,
0
],
[
0,
0,
10.746489805
]
] | oqmd-6359514 | [
[
-8.877559964953575e-17,
2.36102,
3.52492
],
[
0,
0,
7.4145
],
[
0,
0,
1.55946
],
[
2.0447,
1.18051,
10.57666
],
[
-8.877559964953575e-17,
2.36102,
9.16393
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Br",
"Br",
"La",
"P",
"Tm"
] | 2024-11-01 00:00:00 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.26200082,
0,
0
],
[
0,
1.26200082,
0
],
[
0,
0,
1.4218916
]
] | -27.0271 | [
0,
0,
0.001,
0,
0
] | [
[
0,
0,
-0.005303
],
[
0,
0,
-0.018618
],
[
0,
0,
0.000198
],
[
0,
0,
0.009882
],
[
0,
0,
0.013842
]
] | 0.00289 | null | pbe | true | 972f1c3d269d7e77dc71258e68f3e207_156_La1Tm1P1Br2 |
[
"Ni",
"Sn",
"Tc"
] | 10 | A2B2C | NiSn2Tc2 | Ni1 Sn2 Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
6.28412369,
2.627419692
],
[
5.002341426,
0,
2.627419692
],
[
5.002341426,
6.28412369,
0
]
] | oqmd-6444042 | [
[
5.00234,
6.28412,
1.68957
],
[
7.50351,
9.42619,
3.00328
],
[
3.141830000000001,
5.56911,
3.39134
],
[
5.643010000000001,
3.85708,
2.07763
],
[
6.862849999999999,
6.999139999999999,
3.39134
],
[
4.361679999999999,
8.71117,
2.07763
],
[
0.67541,
4.984210000000001,
2.1201700000000003
],
[
4.326929999999999,
1.2999199999999995,
2.12017
],
[
1.82576,
1.8421499999999995,
0.8064600000000001
],
[
3.17659,
4.44198,
0.80646
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Ni",
"Ni",
"Sn",
"Sn",
"Sn",
"Sn",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2024-11-01 00:00:00 | [
0.2,
0.4,
0.4
] | [
[
12.57199627,
0,
0
],
[
0,
10.23948184,
0
],
[
0,
0,
11.55423778
]
] | -67.2354 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.004771
],
[
0,
0,
-0.004771
],
[
-0.023,
-0.003765,
0.020894
],
[
-0.023,
0.003765,
0.020894
],
[
0.023,
0.003765,
0.020894
],
[
0.023,
-0.003765,
0.020894
],
[
0.014416,
-0.06209,
-0.018508
],
[
-0.014416,
0.06209,
-0.018508
],
[
-0.014416,
-0.06209,
-0.018508
],
[
0.014416,
0.06209,
-0.018508
]
] | -0.004992 | null | pbe | true | b2d6e6e1dd803e35c311a02c03cf95b9_43_Tc4Ni2Sn4 |
[
"Pr",
"Zr"
] | 10 | AB | PrZr | Pr1 Zr1 | 2 | [
1,
1,
1
] | 3 | [
[
2.900833,
5.024382,
0
],
[
-6.619857,
7.171557,
0
],
[
0,
0,
5.451791
]
] | oqmd-2487672 | [
[
0.14346999999999835,
3.552810000000006,
0
],
[
-0.3869900000000012,
7.2084899999999985,
0
],
[
-3.594119999999996,
8.684519999999997,
0
],
[
-0.9557200000000002,
1.4390799999999997,
2.725890000000001
],
[
-1.6676400000000016,
5.20014,
2.725890000000001
],
[
-3.682560000000003,
5.446100000000001,
0
],
[
-6.35453,
6.98885,
0
],
[
-1.6924499999999996,
8.86401,
2.725890000000001
],
[
-4.5692200000000005,
6.995870000000004,
2.725890000000001
],
[
-4.389549999999998,
10.420989999999996,
2.725890000000001
]
] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
3.10232,
-0.43644,
0
],
[
-0.43644,
2.68015,
0
],
[
0,
0,
2.73643
]
] | -65.246 | [
-0.003,
-0.002,
0,
-0.002,
-0.002,
0.001,
0,
0.004,
0.001,
0.004
] | [
[
0.027275,
-0.00842,
0
],
[
-0.019447,
0.01792,
0
],
[
0.010492,
0.017603,
0
],
[
0.013302,
-0.036387,
0
],
[
-0.037665,
-0.007465,
0
],
[
0.007866,
0.052551,
0
],
[
0.041366,
0.033071,
0
],
[
-0.033105,
0.0028,
0
],
[
-0.025846,
-0.044258,
0
],
[
0.015762,
-0.027416,
0
]
] | 0.00147 | null | pbe | true | 0c25bcfc89108378d53b1bd0b340f02f_38_Pr5Zr5 |
[
"Cu",
"Pb",
"Sc",
"Te"
] | 12 | A3BCD | CuPbScTe3 | Cu1 Pb1 Sc1 Te3 | 4 | [
1,
1,
1
] | 3 | [
[
8.141885694,
0,
0
],
[
0,
4.188440993,
0
],
[
-3.056324942,
0,
9.971097606
]
] | oqmd-7726176 | [
[
6.24943,
3.14133,
4.07638
],
[
-1.1638699999999995,
1.0471099999999998,
5.8947199999999995
],
[
1.29536,
1.0471099999999998,
2.9392
],
[
3.7902,
3.14133,
7.03189
],
[
5.204780000000001,
1.0471099999999998,
1.72571
],
[
-0.11921999999999948,
3.14133,
8.24538
],
[
3.1333500000000005,
3.14133,
1.26991
],
[
7.212389999999999,
3.14133,
1.61276
],
[
4.61072,
1.0471099999999998,
4.54489
],
[
0.4748500000000001,
3.14133,
5.42621
],
[
-2.12683,
1.0471099999999998,
8.35833
],
[
1.95221,
1.0471099999999998,
8.70119
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cu",
"Cu",
"Pb",
"Pb",
"Sc",
"Sc",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
3.03178387,
0,
0.02650079
],
[
0,
3.2090523,
0
],
[
0.02650079,
0,
3.13101229
]
] | -53.9381 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.015299,
0,
0.01813
],
[
-0.015299,
0,
-0.01813
],
[
-0.015274,
0,
0.005314
],
[
0.015274,
0,
-0.005314
],
[
-0.021989,
0,
0.004066
],
[
0.021989,
0,
-0.004066
],
[
-0.003498,
0,
-0.000544
],
[
-0.041686,
0,
0.033674
],
[
0.007591,
0,
-0.018881
],
[
-0.007591,
0,
0.018881
],
[
0.041686,
0,
-0.033674
],
[
0.003498,
0,
0.000544
]
] | -0.007451 | null | pbe | true | edcdd31b094d6d45adf054aa1799e728_11_Sc2Cu2Te6Pb2 |
[
"Ir",
"Li",
"Mn",
"Sb"
] | 4 | ABCD | IrLiMnSb | Ir1 Li1 Mn1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.134607,
3.134607
],
[
3.134607,
0,
3.134607
],
[
3.134607,
3.134607,
0
]
] | oqmd-3243174 | [
[
1.5673099999999984,
1.5673099999999984,
1.5673099999999984
],
[
3.1346099999999977,
3.1346099999999977,
3.1346099999999977
],
[
4.701909999999997,
4.701909999999997,
4.701909999999997
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Ir",
"Li",
"Mn",
"Sb"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
12.60315,
0,
0
],
[
0,
12.60315,
0
],
[
0,
0,
12.60315
]
] | -24.3462 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.83706 | null | pbe | false | ecc1ee32f7528e70f63d0bb58b8b385f_216_Li1Mn1Sb1Ir1 |
[
"B",
"Cd",
"Cr",
"Zn"
] | 4 | ABCD | BCdCrZn | B1 Cd1 Cr1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
0,
3.059753,
3.059753
],
[
3.059753,
0,
3.059753
],
[
3.059753,
3.059753,
0
]
] | oqmd-2574506 | [
[
0,
0,
0
],
[
3.0597400000000015,
3.0597400000000015,
3.0597400000000015
],
[
4.58963,
4.58963,
4.589629999999996
],
[
1.5298799999999977,
1.5298799999999977,
1.5298799999999977
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"B",
"Cd",
"Cr",
"Zn"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.71831,
0,
0
],
[
0,
3.71831,
0
],
[
0,
0,
3.71831
]
] | -14.8653 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.42992 | null | pbe | false | 49b3414052a778498b1200a7fe85b677_216_Zn1Cr1Cd1B1 |
[
"C",
"Eu",
"Fe",
"Si",
"Yb"
] | 7 | A2B2CDE | CEuFe2Si2Yb | C1 Eu1 Fe2 Si2 Yb1 | 5 | [
1,
1,
1
] | 3 | [
[
5.361787426,
-1.994908449,
0
],
[
5.361787426,
1.994908449,
0
],
[
-4.651879796,
0,
5.324513465
]
] | oqmd-6718858 | [
[
3.03206,
-4.13867633740259e-17,
2.6984800000000004
],
[
9.08168,
-3.336956725108477e-17,
1.05073
],
[
1.3297799999999995,
-1.1900952240498067e-16,
2.21681
],
[
4.755899999999999,
-2.7013810562370043e-16,
3.12562
],
[
6.06849,
-2.0493540499715803e-16,
1.25005
],
[
0.009419999999999602,
-9.869063750655056e-17,
4.07276
],
[
-3.0263899999999997,
6.659950143869718e-18,
4.22135
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}] | [
"C",
"Eu",
"Fe",
"Fe",
"Si",
"Si",
"Yb"
] | 2024-11-01 00:00:00 | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
[
6.51068096,
0,
-0.17388279
],
[
0,
4.74526879,
0
],
[
-0.17388279,
0,
6.4287722
]
] | -43.397 | [
0,
0,
0.004,
-0.003,
0,
0,
0
] | [
[
0.094432,
0,
0.021869
],
[
0.000621,
0,
0.01076
],
[
-0.07226,
0,
-0.024834
],
[
-0.031669,
0,
-0.011986
],
[
0.011885,
0,
0.030717
],
[
-0.002113,
0,
-0.018398
],
[
-0.000897,
0,
-0.008127
]
] | -0.007731 | null | pbe | false | 455ad9dca8b4997fb78c5700ee8a6237_8_Yb1Eu1Fe2Si2C1 |
[
"Al",
"P"
] | 8 | AB | AlP | Al1 P1 | 2 | [
1,
1,
1
] | 3 | [
[
5.746104584,
0,
0
],
[
0,
3.605814659,
0
],
[
0,
0,
6.251656568
]
] | oqmd-8107888 | [
[
0.00436,
2.70436,
1.55812
],
[
2.87741,
2.70436,
1.56771
],
[
2.8687,
0.90145,
4.68395
],
[
5.74175,
0.90145,
4.69354
],
[
1.43965,
0.90145,
0.51954
],
[
4.3127,
0.90145,
2.60629
],
[
1.43341,
2.70436,
3.64537
],
[
4.30646,
2.70436,
5.73212
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Al",
"Al",
"Al",
"Al",
"P",
"P",
"P",
"P"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
0.44320202,
0,
0
],
[
0,
4.38379285,
0
],
[
0,
0,
1.72694976
]
] | -39.5063 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.004129,
0,
0.009662
],
[
-0.004129,
0,
-0.009662
],
[
0.004129,
0,
0.009662
],
[
0.004129,
0,
-0.009662
],
[
-0.001255,
0,
0.002842
],
[
-0.001255,
0,
-0.002842
],
[
0.001255,
0,
0.002842
],
[
0.001255,
0,
-0.002842
]
] | null | null | pbe | false | a37cbb14470786f0daa7ade646f91f59_62_Al4P4 |
[
"Cu",
"Ga",
"Pd"
] | 7 | A3B2C2 | Cu2Ga2Pd3 | Ga2 Cu2 Pd3 | 3 | [
1,
1,
1
] | 3 | [
[
3.82500284,
0.04700824,
-0.95328271
],
[
-2.24055469,
3.99384787,
-0.68033874
],
[
0.1132548,
-1.27023304,
6.98232681
]
] | agm005558360 | [
[
2.2104146693504108,
1.3898121781202784,
0.7474242078429496
],
[
-0.512711719350411,
1.380810891879722,
4.601281152157051
],
[
0.6524270052354939,
0.12537349915095938,
2.59219280263105
],
[
1.0452759447645055,
2.645249570849041,
2.75651255736895
],
[
0,
0,
0
],
[
1.6549040889128732,
0.031175153011976632,
5.0330709704882635
],
[
0.042798861087126536,
2.739447916988024,
0.3156343895117366
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Cu",
"Cu",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
[
-3.115819,
0.04309591,
0.00149805
],
[
0.04309676,
-3.4684868,
0.13943096
],
[
0.00149815,
0.1394315,
-3.2539978
]
] | -32.266455 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00090247,
0.00041414,
-0.00206455
],
[
0.00090247,
-0.00041414,
0.00206455
],
[
0.00470748,
-0.00553822,
-0.01214497
],
[
-0.00470748,
0.00553822,
0.01214497
],
[
0,
0,
0
],
[
0.00167966,
-0.00153,
-0.00195792
],
[
-0.00167966,
0.00153,
0.00195792
]
] | 0 | 2.226569 | pbe | true | 76af3c4ba3817c8aa8cf5c2a2890faa5_2_Ga2Cu2Pd3 |
[
"Nd",
"Ni",
"Y"
] | 4 | A2BC | NdNi2Y | Nd1 Y1 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
3.38967707,
0,
0
],
[
0,
4.90343216,
0
],
[
0,
0,
4.90343216
]
] | agm001217935 | [
[
1.694838535,
0,
0
],
[
0,
0,
2.45171608
],
[
0,
2.45171608,
0
],
[
1.694838535,
2.45171608,
2.45171608
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Ni",
"Ni",
"Nd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.927041,
0,
0
],
[
0,
-2.443786,
0
],
[
0,
0,
-2.443786
]
] | -23.950499 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.994756 | pbe | true | 01e328735c484cac2aa2f3242a4fb358_123_Nd1Y1Ni2 |
[
"Au",
"Li",
"Mg",
"Sn"
] | 8 | A4B2CD | Au4Li2MgSn | Li2 Mg1 Sn1 Au4 | 4 | [
1,
1,
1
] | 3 | [
[
4.60403829,
0,
0
],
[
2.30201915,
3.98721412,
0
],
[
2.30201914,
1.32907137,
7.70027659
]
] | agm004796960 | [
[
6.9060574350079085,
3.987214117503954,
5.766073143400645
],
[
2.3020191449920917,
1.329071372496046,
1.9342034465993556
],
[
4.60403829,
2.658142745,
3.850138295
],
[
0,
0,
0
],
[
4.604038264616582,
2.6581427305276732,
6.579762525707432
],
[
6.906057414402807,
3.9872141054207852,
2.9765441489447113
],
[
2.3020191655971933,
1.3290713845792148,
4.723732441055289
],
[
4.604038315383417,
2.6581427594723266,
1.120514064292567
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Li",
"Li",
"Mg",
"Sn",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.125,
0.125
] | [
[
4.539862,
0,
0
],
[
0,
4.539862,
0
],
[
0,
0,
4.6202445
]
] | -26.448268 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00148687
],
[
0,
0,
-0.00148687
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00577413
],
[
0,
0,
0.00249851
],
[
0,
0,
-0.00249851
],
[
0,
0,
0.00577413
]
] | 0 | 2.026303 | pbe | true | c77973e8971da5cb6bdb8e9650bebb15_166_Li2Mg1Sn1Au4 |
[
"Fe",
"Ge",
"N",
"V"
] | 5 | A2BCD | Fe2GeNV | V1 Fe2 Ge1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
3.8115103,
0,
0
],
[
0,
3.8115103,
0
],
[
0,
0,
3.91870275
]
] | agm001662465 | [
[
1.90575515,
1.90575515,
1.959351375
],
[
0,
0,
0
],
[
0,
1.90575515,
0
],
[
1.90575515,
0,
0
],
[
0,
0,
1.959351375
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ge",
"N",
"Fe",
"Fe",
"V"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.4873706,
0,
0
],
[
0,
1.4873706,
0
],
[
0,
0,
1.8455577
]
] | -40.541955 | [
-0.044,
-0.008,
1.902,
1.902,
-0.144
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.558224 | 3.183375 | pbe | true | b47de28075729c17828545b336352244_123_V1Fe2Ge1N1 |
[
"F",
"Ge",
"I"
] | 5 | A3BC | FGe3I | Ge3 I1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.84836849,
0,
0
],
[
0,
4.84836849,
0
],
[
0,
0,
4.84836849
]
] | agm002467197 | [
[
2.424184245,
2.424184245,
2.424184245
],
[
0,
2.424184245,
0
],
[
0,
0,
2.424184245
],
[
2.424184245,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Ge",
"Ge",
"Ge",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-0.30285624,
0,
0
],
[
0,
-0.30285624,
0
],
[
0,
0,
-0.30285624
]
] | -16.102658 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 6.130104 | pbe | true | 9a1b621c6b44b6b99e8336d3dc86e69d_221_Ge3I1F1 |
[
"Li",
"Pd",
"W"
] | 4 | A2BC | LiPd2W | Li1 Pd2 W1 | 3 | [
1,
1,
1
] | 3 | [
[
4.38054406,
0,
0
],
[
2.19027203,
3.79366244,
0
],
[
2.19027203,
1.26455415,
3.57669925
]
] | agm002158685 | [
[
0,
0,
0
],
[
4.38054406,
2.529108295,
1.788349625
],
[
6.57081609,
3.7936624424999996,
2.6825244374999997
],
[
2.19027203,
1.2645541475,
0.8941748125
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
"Pd",
"W",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.7519617,
0,
0
],
[
0,
6.7519617,
0
],
[
0,
0,
6.7519617
]
] | -24.876827 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.807474 | pbe | true | a780c140b6445183e93e8d872dc6e564_225_Li1Pd2W1 |
[
"Al",
"Sr",
"Zn"
] | 20 | A6B3C | Al6SrZn3 | Sr2 Al12 Zn6 | 3 | [
1,
1,
1
] | 3 | [
[
6.79699448,
0,
0
],
[
0,
7.72501749,
-2.25697815
],
[
0,
0.05860551,
7.15172337
]
] | agm006016135 | [
[
3.39849724,
3.8918114999999998,
2.44737261
],
[
0,
0,
0
],
[
5.8113044680321755,
3.4212234564462216,
0.13920208285955746
],
[
0.31275642821310645,
2.560054064361037,
2.548656877247856
],
[
5.368504339020634,
2.22805261275105,
4.829606257343263
],
[
1.4284901409793658,
5.555570387248951,
0.06513896265673672
],
[
6.484238051786894,
5.223568935638962,
2.346088342752144
],
[
0.9856900119678248,
4.362399543553779,
4.755543137140442
],
[
4.384187251967825,
7.313034956446222,
2.5865746928595574
],
[
3.085740811786894,
6.451865564361037,
4.996029487247856
],
[
4.826987380979366,
6.061258602751049,
0.1252554973432631
],
[
1.9700070990206344,
1.7223643972489506,
4.769489722656737
],
[
3.7112536682131063,
1.3317574356389628,
-0.10128426724785604
],
[
2.4128072280321753,
0.47058804355377837,
2.308170527140442
],
[
1.4820614006428785,
2.7599522729869084,
0.10908724636057576
],
[
3.39849724,
3.862508745,
-1.128489075
],
[
5.314933079357122,
5.0236707270130925,
4.785657973639424
],
[
1.9164358393571217,
6.651763772986908,
2.556459856360576
],
[
0,
0.029302755,
3.575861685
],
[
4.880558640642879,
1.1318592270130916,
2.338285363639424
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sr",
"Sr",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.3
] | [
[
1.4110631,
0,
0
],
[
0,
1.332147,
-0.03531765
],
[
0,
-0.03531771,
1.1630712
]
] | -56.777271 | [
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
],
[
0.00114278,
0.00248066,
-0.00149611
],
[
0.00207267,
0.00073188,
0.00095384
],
[
-0.00023254,
0.0005011,
0.00132304
],
[
0.00023254,
-0.0005011,
-0.00132304
],
[
-0.00207267,
-0.00073188,
-0.00095384
],
[
-0.00114278,
-0.00248066,
0.00149611
],
[
-0.00114278,
0.00248066,
-0.00149611
],
[
-0.00207267,
0.00073188,
0.00095384
],
[
0.00023254,
0.0005011,
0.00132304
],
[
-0.00023254,
-0.0005011,
-0.00132304
],
[
0.00207267,
-0.00073188,
-0.00095384
],
[
0.00114278,
-0.00248066,
0.00149611
],
[
-0.00252533,
-0.00168883,
0.00069433
],
[
0,
0,
0
],
[
0.00252533,
0.00168883,
-0.00069433
],
[
0.00252533,
-0.00168883,
0.00069433
],
[
0,
0,
0
],
[
-0.00252533,
0.00168883,
-0.00069433
]
] | -0 | 6.534147 | pbe | true | bd947e417b167787872c633d55c52f15_14_Sr2Al12Zn6 |
[
"Ba",
"Tl",
"W"
] | 4 | A2BC | Ba2TlW | Ba2 Tl1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
3.94444611,
0,
0
],
[
0,
3.94141132,
0
],
[
0,
0,
9.02257899
]
] | agm004211177 | [
[
1.972223055,
1.97070566,
2.2556447475
],
[
0,
0,
8.806225305237732
],
[
0,
0,
4.727643179762269
],
[
1.972223055,
1.97070566,
6.7669342425
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Tl",
"Ba",
"Ba",
"W"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.7614913,
0,
0
],
[
0,
1.9081504,
0
],
[
0,
0,
1.8233815
]
] | -15.630667 | [
-0.03,
0.047,
0.047,
2.079
] | [
[
0,
0,
0
],
[
0,
0,
0.00116882
],
[
0,
0,
-0.00116882
],
[
0,
0,
0
]
] | 2.844838 | 4.363842 | pbe | true | d5cd570cc22e7944348374e2b7ed3dc7_123_Ba2Tl1W1 |
[
"Cu",
"Nb",
"Ni"
] | 3 | ABC | CuNbNi | Nb1 Cu1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
2.64649245,
0,
0
],
[
0,
4.2139313,
0
],
[
0,
-2.10696565,
3.64937155
]
] | agm001265047 | [
[
0.44187200888811756,
2.1069656710696565,
1.2164571711687615
],
[
1.7644375824949021,
-2.1069656511275955e-8,
2.4329143788312386
],
[
0.44018285861698053,
0,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ni",
"Nb",
"Cu"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-6.9833946,
0,
0
],
[
0,
-8.138639,
0
],
[
0,
0,
-8.138639
]
] | -20.280665 | [
0,
0,
0
] | [
[
-0.00078148,
0,
0
],
[
-0.00246002,
0,
0
],
[
0.0032415,
0,
0
]
] | 0 | 2.800896 | pbe | true | 7c9184dd760d59bd913fdd511d10bb28_187_Nb1Cu1Ni1 |
[
"Mg",
"O"
] | 6 | AB | MgO | Mg3 O3 | 2 | [
1,
1,
1
] | 3 | [
[
2.83330023,
0,
0
],
[
0,
8.5001313,
0
],
[
0,
0,
15
]
] | agm2000006782 | [
[
2.6924930851436395,
2.6884486429828467,
7.5
],
[
2.6924085961307807,
8.355499695901614,
7.5
],
[
2.691989579359766,
5.521972001908749,
7.5
],
[
1.2755511968859539,
4.105163741726273,
7.5
],
[
1.2754645545649206,
6.938776522033451,
7.5
],
[
1.2760339629121435,
1.271907201921879,
7.5
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Mg",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.16686395,
0,
0
],
[
0,
0.12291763,
0
],
[
0,
0,
-0.30415162
]
] | -33.475055 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00160777,
0.00218029,
0
],
[
-0.00160777,
-0.00218029,
0
],
[
0.00005023,
0,
0
],
[
0.00199596,
0.00141761,
0
],
[
0.00199596,
-0.00141761,
0
],
[
-0.00082661,
0,
0
]
] | -0 | 0 | pbe | true | c73f2ac3a35eedc22420871ffe0bd2b2_123_Mg3O3 |
[
"Ba",
"H",
"O",
"Te"
] | 11 | A6B2C2D | Ba2H2O6Te | Ba2 Te1 H2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.37686135,
0,
0
],
[
2.68843068,
4.65649852,
0
],
[
2.68843067,
1.55216617,
5.58318944
]
] | agm004570939 | [
[
8.065291998572969,
4.656498502206976,
3.804434416483072
],
[
2.6884307014270323,
1.5521661877930246,
1.778755023516928
],
[
0,
0,
0
],
[
5.37685865950917,
3.10433079180375,
4.516928502821437
],
[
5.3768640404908306,
3.1043338981962503,
1.0662609371785632
],
[
6.688543614262327,
3.861632452463712,
1.1772447493366656
],
[
4.0651790912192665,
3.861632452463712,
1.1772447493366656
],
[
5.3768613503013025,
1.5897321329640246,
1.1772447493366656
],
[
5.376861349698698,
4.618932557035976,
4.405944690663334
],
[
6.688543608780735,
2.3470322375362884,
4.405944690663334
],
[
4.0651790857376735,
2.3470322375362884,
4.405944690663334
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ba",
"Ba",
"Te",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.18181818181818182,
0.5454545454545454,
0.09090909090909091
] | [
[
0.9301658,
0,
0
],
[
0,
0.9301658,
0
],
[
0,
0,
0.9547457
]
] | -60.10798 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00020547
],
[
0,
0,
-0.00020547
],
[
0,
0,
0
],
[
0,
0,
0.00463668
],
[
0,
0,
-0.00463668
],
[
0.00000988,
0.00000571,
0.00120903
],
[
-0.00000988,
0.00000571,
0.00120903
],
[
0,
-0.00001141,
0.00120903
],
[
0,
0.00001141,
-0.00120903
],
[
0.00000988,
-0.00000571,
-0.00120903
],
[
-0.00000988,
-0.00000571,
-0.00120903
]
] | 0 | -0.002055 | pbe | true | 75a11f2815b08a3ae4d6597a3fa181a1_166_Ba2Te1H2O6 |
[
"Co",
"Ho",
"Tl",
"Tm"
] | 4 | ABCD | CoHoTlTm | Ho1 Tm1 Tl1 Co1 | 4 | [
1,
1,
1
] | 3 | [
[
5.05789992,
0,
0
],
[
2.52894996,
4.38026982,
0
],
[
2.52894996,
1.46008994,
4.12975799
]
] | agm001393083 | [
[
7.586849879999999,
4.38026982,
3.0973184925
],
[
5.05789992,
2.92017988,
2.064878995
],
[
2.52894996,
1.46008994,
1.0324394975
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tl",
"Tm",
"Co",
"Ho"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.4807947,
0,
0
],
[
0,
2.4807947,
0
],
[
0,
0,
2.4807947
]
] | -19.054214 | [
0.043,
-0.108,
1.436,
-0.103
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.244555 | 2.424995 | pbe | true | 5713bd2990ef26683ee16f5f589c5421_216_Ho1Tm1Tl1Co1 |
[
"In",
"Sr",
"Tl"
] | 4 | A2BC | In2SrTl | Sr1 Tl1 In2 | 3 | [
1,
1,
1
] | 3 | [
[
5.35116729,
0,
0
],
[
0,
3.89489214,
-0.26160871
],
[
0,
0.39326661,
5.93848123
]
] | agm003934812 | [
[
0,
0.8645350389399162,
5.649633464210014
],
[
2.675583645,
0.5950103470310038,
1.5826827130950936
],
[
0,
2.614140120391735,
2.5135139913325077
],
[
2.675583645,
2.7518192247046787,
4.707959781977572
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"In",
"In",
"Sr",
"Tl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.4557993,
0,
0
],
[
0,
3.3385353,
-0.05224465
],
[
0,
-0.05224456,
3.4836035
]
] | -10.469492 | [
0,
0,
0,
0
] | [
[
0,
-0.001427,
0.0060448
],
[
0,
-0.00153389,
0.00097821
],
[
0,
0.00026821,
-0.0035076
],
[
0,
0.00269268,
-0.00351541
]
] | 0 | 1.572636 | pbe | true | c80555d75f861ce79b83c8763876f03f_6_Sr1Tl1In2 |
[
"Li",
"O",
"Rb",
"Se"
] | 16 | A4B2CD | LiO4Rb2Se | Rb4 Li2 Se2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.03533471,
0,
0
],
[
2.51766736,
6.09620114,
0
],
[
2.51766735,
0,
10.38708606
]
] | agm004763747 | [
[
2.5176673265595237,
0,
6.780280009422933
],
[
7.553002093440475,
6.09620114,
3.606806050577067
],
[
6.294168410940475,
3.04810057,
8.800349080577067
],
[
6.294168364059525,
3.04810057,
1.586736979422933
],
[
6.294168387499999,
3.04810057,
5.19354303
],
[
0,
0,
0
],
[
3.7765010324999997,
3.04810057,
5.19354303
],
[
2.517667355,
0,
0
],
[
3.890253753912307,
5.0443112652908,
0.9315463894401678
],
[
3.890253746534623,
1.0518898747091987,
9.455539670559832
],
[
8.698083024362207,
5.0443112652908,
9.455539670559832
],
[
3.6627483151908606,
1.0518898747091987,
0.9315463894401678
],
[
4.921581993587693,
4.099990444709199,
4.261996640559832
],
[
4.921581990965377,
1.9962106952908012,
6.125089419440168
],
[
7.666754783137791,
4.099990444709199,
6.125089419440168
],
[
2.631420072309139,
1.9962106952908012,
4.261996640559832
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Rb",
"Rb",
"Li",
"Li",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.25,
0.125
] | [
[
0.48673648,
0,
0
],
[
0,
0.61245966,
0
],
[
0,
0,
0.7738271
]
] | -74.395395 | [
0.005,
0.005,
0.005,
0.005,
-0.004,
-0.004,
0.094,
0.094,
0.149,
0.149,
0.149,
0.149,
0.149,
0.149,
0.149,
0.149
] | [
[
0,
0,
-0.00091962
],
[
0,
0,
0.00091962
],
[
0,
0,
0.00091962
],
[
0,
0,
-0.00091962
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00060182,
-0.00209219,
0.00077782
],
[
0.00060182,
0.00209219,
-0.00077782
],
[
-0.00060182,
-0.00209219,
-0.00077782
],
[
-0.00060182,
0.00209219,
0.00077782
],
[
-0.00060182,
0.00209219,
-0.00077782
],
[
-0.00060182,
-0.00209219,
0.00077782
],
[
0.00060182,
0.00209219,
0.00077782
],
[
0.00060182,
-0.00209219,
-0.00077782
]
] | 1.766444 | 4.629392 | pbe | true | a0cbc85cf0773ee0b2f34747242e038d_70_Rb4Li2Se2O8 |
[
"Mg",
"Np",
"S",
"Sr"
] | 18 | A5B2CD | MgNpS5Sr2 | Sr4 Mg2 Np2 S10 | 4 | [
1,
1,
1
] | 3 | [
[
4.09870198,
0,
0
],
[
-2.04935099,
8.47615087,
0
],
[
0,
0,
12.71274557
]
] | agm005159574 | [
[
2.04935096950649,
6.299339114839519,
10.225931420873081
],
[
2.0493509894416202e-8,
1.7154294348537709,
8.6648512679964
],
[
2.0493509890749615e-8,
2.176811755160481,
3.8695586358730822
],
[
2.0493509695064906,
6.760721435146229,
2.3084784829964002
],
[
2.04935099,
0.5033124824764608,
12.175658766433196
],
[
-4.071547167253301e-17,
7.972838387523539,
5.819285981433197
],
[
2.04935101049351,
4.849727619813049,
6.553793460417479
],
[
-2.0493509883536577e-8,
3.626423250186951,
0.19742067541747949
],
[
-2.0493509895404637e-8,
6.288912432131315,
12.705904714481326
],
[
2.04935099,
3.289966594716228,
11.187759062963295
],
[
2.0493509574174998e-8,
8.422285185505675,
9.850646595058276
],
[
6.778970513453827e-17,
4.742936679763427,
8.340576079526308
],
[
2.04935099,
7.477160882704739,
7.046273146690988
],
[
2.0493510104935098,
2.187238437868685,
6.349531929481327
],
[
2.186791828366949e-17,
5.186184275283773,
4.831386277963294
],
[
2.04935096950649,
0.0538656844943239,
3.494273810058277
],
[
2.04935099,
3.733214190236573,
1.9842032945263086
],
[
7.825683186374731e-18,
0.9989899872952605,
0.689900361690988
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Mg",
"Mg",
"Np",
"Np",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.2222222222222222
] | [
[
0.2465775,
0,
0
],
[
0,
0.20065884,
0
],
[
0,
0,
0.2770011
]
] | -107.142313 | [
0.001,
-0.001,
0.001,
-0.001,
0,
0,
3.278,
3.278,
-0.048,
-0.089,
-0.013,
-0.087,
-0.051,
-0.048,
-0.089,
-0.013,
-0.087,
-0.051
] | [
[
0,
-0.00026654,
-0.00195096
],
[
0,
-0.00197956,
-0.00548197
],
[
0,
0.00026654,
-0.00195096
],
[
0,
0.00197956,
-0.00548197
],
[
0,
0.00010968,
0.01314169
],
[
0,
-0.00010968,
0.01314169
],
[
0,
-0.0016521,
-0.00096864
],
[
0,
0.0016521,
-0.00096864
],
[
0,
0.00172608,
-0.00253663
],
[
0,
-0.00007478,
0.00284588
],
[
0,
0.00100704,
0.00030864
],
[
0,
-0.00131331,
-0.00236172
],
[
0,
-0.00049427,
-0.0029963
],
[
0,
-0.00172608,
-0.00253663
],
[
0,
0.00007478,
0.00284588
],
[
0,
-0.00100704,
0.00030864
],
[
0,
0.00131331,
-0.00236172
],
[
0,
0.00049427,
-0.0029963
]
] | 6 | 19.900105 | pbe | true | 99b23fed4048afd8d76c8503594b309c_36_Sr4Mg2Np2S10 |
[
"C",
"Sm"
] | 11 | A6B5 | C5Sm6 | Sm6 C5 | 2 | [
1,
1,
1
] | 3 | [
[
6.46826775,
0.00340537,
-0.00354242
],
[
-3.23419426,
5.60165036,
-0.00354243
],
[
-1.10770941,
-1.91979958,
6.03192018
]
] | agm002258449 | [
[
1.0631820399999998,
1.842628075,
3.012417665
],
[
3.2349664313696453,
1.8689950409027953,
-0.0035424233324545
],
[
-0.0008929413696455827,
3.736060689097204,
-0.0035424266675454998
],
[
4.307720070957996,
-0.02944509137306428,
3.012417668344036
],
[
-2.1813559909579965,
3.714701241373064,
3.0124176616559644
],
[
0.04271336818299783,
0.07402764498884841,
4.418268098802463
],
[
2.0836507118170022,
3.6112285050111512,
1.6065672311975363
],
[
-0.12904208434182107,
3.6985253485464136,
4.475711657884539
],
[
-1.1402400474769376,
1.945992210932358,
1.5491236686156826
],
[
2.25540616434182,
-0.013269198546414096,
1.5491236721154604
],
[
3.2666041274769375,
1.7392639390676417,
4.4757116613843175
]
] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"C",
"C",
"C",
"C",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
0.5454545454545454
] | [
[
0.39680248,
0.27127954,
0.01549229
],
[
0.27127954,
0.71043783,
0.02685008
],
[
0.01549232,
0.02685014,
-0.0038216
]
] | -74.028929 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00515555,
0.00297471,
0
],
[
0.00515555,
-0.00297471,
0
],
[
0.01418591,
-0.00818516,
0
],
[
-0.01418591,
0.00818516,
0
],
[
0.01112883,
0.01928766,
-0.00665381
],
[
-0.01112883,
-0.01928766,
0.00665381
],
[
-0.01420908,
0.00728097,
-0.0016951
],
[
-0.0134147,
0.00865773,
0.0016951
],
[
0.01420908,
-0.00728097,
0.0016951
],
[
0.0134147,
-0.00865773,
-0.0016951
]
] | 0 | 10.28292 | pbe | true | 58a30157770faf42ab705c2789b30cc3_12_Sm6C5 |
[
"Ag",
"Hf",
"I",
"N"
] | 5 | A2BCD | AgHfI2N | Hf1 Ag1 I2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.9211675,
0,
0
],
[
0,
5.9211675,
0
],
[
0,
0,
3.97412975
]
] | agm001702029 | [
[
0,
2.96058375,
0
],
[
2.96058375,
0,
0
],
[
0,
0,
0
],
[
2.96058375,
2.96058375,
1.987064875
],
[
0,
0,
1.987064875
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"I",
"I",
"Hf",
"Ag",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.14971611,
0,
0
],
[
0,
0.14971611,
0
],
[
0,
0,
0.11549341
]
] | -24.704855 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.118807 | pbe | true | ae0627bdd28ebbb2c17940e666d94083_123_Hf1Ag1I2N1 |
[
"As",
"Au",
"Pm"
] | 4 | A2BC | AsAuPm2 | Pm2 As1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.73914161,
0,
0
],
[
0,
3.73914161,
0
],
[
0,
0,
7.0684768
]
] | agm001140294 | [
[
1.869570805,
1.869570805,
3.5342384
],
[
1.869570805,
1.869570805,
0
],
[
0,
0,
5.226180390884992
],
[
0,
0,
1.842296409115008
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"As",
"Au",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.1367111,
0,
0
],
[
0,
1.1367111,
0
],
[
0,
0,
1.3134273
]
] | -21.270963 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00372452
],
[
0,
0,
-0.00372452
]
] | 0.000572 | 2.680638 | pbe | true | e9225e3fa47d90dbb831fbdbe3574896_123_Pm2As1Au1 |
[
"As",
"Mo",
"Ru"
] | 8 | A2BC | As2MoRu | Mo2 As4 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
5.67747008,
0,
0
],
[
0,
5.67747008,
0
],
[
2.83873504,
2.83873504,
5.3437125
]
] | agm002791371 | [
[
0,
0,
0
],
[
5.67747008,
2.83873504,
2.67185625
],
[
2.83873504,
2.83873504,
0
],
[
2.83873504,
5.67747008,
2.67185625
],
[
4.323243183286983,
1.41936752,
1.335928125
],
[
1.3542268967130178,
4.25810256,
1.335928125
],
[
4.25810256,
4.192961936713018,
4.007784375
],
[
7.0968376,
7.161978223286982,
4.007784375
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Ru",
"Mo",
"Mo",
"As",
"As",
"As",
"As"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.5751865,
0,
0
],
[
0,
3.5751865,
0
],
[
0,
0,
3.8025296
]
] | -55.766946 | [
-0.015,
-0.015,
0.454,
0.454,
-0.017,
-0.017,
-0.017,
-0.017
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00028561,
0,
0
],
[
-0.00028561,
0,
0
],
[
0,
-0.00028561,
0
],
[
0,
0.00028561,
0
]
] | 0.869758 | 6.388087 | pbe | true | 3fed07f2be772721cf76858508a66850_122_Mo2As4Ru2 |
[
"Co",
"Ho",
"Tm"
] | 12 | A9B2C | Co9HoTm2 | Ho1 Tm2 Co9 | 3 | [
1,
1,
1
] | 3 | [
[
4.95475477,
0,
0
],
[
2.47737738,
4.2909435,
0
],
[
2.47737738,
1.4303145,
8.05484289
]
] | agm003540521 | [
[
0,
0,
0
],
[
7.432129695996627,
4.290942083988645,
3.3824627643422414
],
[
2.477379834003373,
1.430315916011355,
4.672380125657759
],
[
4.95475724402636,
2.8606304303145,
0.042748501088950196
],
[
4.95475228597364,
2.8606275696854997,
8.01209438891105
],
[
4.954754765000001,
2.860629,
4.027421445
],
[
3.700962222713461,
2.136751537284705,
1.9810011332017146
],
[
6.208552265422038,
2.136751537284705,
1.9810011332017146
],
[
4.95475724153726,
4.30838821637409,
1.9810011332017146
],
[
6.208547307286539,
3.584506462715295,
6.073841756798286
],
[
4.954752288462739,
1.41286978362591,
6.073841756798286
],
[
3.700957264577963,
3.584506462715295,
6.073841756798286
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Ho",
"Tm",
"Tm",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.75,
0.08333333333333333,
0.16666666666666666
] | [
[
1.976359,
0,
0
],
[
0,
1.976359,
0
],
[
0,
0,
2.19892
]
] | -80.054911 | [
-0.324,
-0.433,
-0.433,
1.484,
1.484,
1.254,
1.325,
1.325,
1.325,
1.325,
1.325,
1.325
] | [
[
0,
0,
0
],
[
0,
0,
-0.00241056
],
[
0,
0,
0.00241056
],
[
0,
0,
-0.00171636
],
[
0,
0,
0.00171636
],
[
0,
0,
0
],
[
0.00250394,
0.00144565,
-0.00021939
],
[
-0.00250394,
0.00144565,
-0.00021939
],
[
0,
-0.0028913,
-0.00021939
],
[
-0.00250394,
-0.00144565,
0.00021939
],
[
0,
0.0028913,
0.00021939
],
[
0.00250394,
-0.00144565,
0.00021939
]
] | 10.855822 | 16.087494 | pbe | true | fe51d6500f9031270b5e112810dd43f6_166_Ho1Tm2Co9 |
[
"Ce",
"Er",
"Tm"
] | 14 | A5BC | CeEr5Tm | Ce2 Er10 Tm2 | 3 | [
1,
1,
1
] | 3 | [
[
9.49314009,
0,
5e-8
],
[
-4.74657004,
4.34987611,
-0.03911707
],
[
-9.5e-7,
4.7369433,
10.55765058
]
] | agm005747851 | [
[
0,
0,
0
],
[
-4.75e-7,
2.36847165,
5.27882529
],
[
-1.6939688409570541,
2.598772391836215,
1.7296961736459728
],
[
6.165408816369806,
3.2041058754968144,
4.898764789174986
],
[
1.6939680559089878,
4.967244041836215,
7.008521481490107
],
[
1.5315977328679606,
1.184235825,
2.6394126530668673
],
[
1.4188391822904918,
3.5142418845031855,
0.3409434957709564
],
[
3.32772991770951,
5.572577525496815,
10.177590064229044
],
[
3.21497136713204,
7.902583585,
7.879120906933133
],
[
3.0526010440910127,
4.119575368163786,
3.510012078509893
],
[
-1.4188397163698048,
5.882713534503186,
5.619768770825014
],
[
6.4405379409570545,
6.488047018163786,
8.788837386354027
],
[
0.07242264845240698,
5.534111935,
2.6002956003814486
],
[
4.674146451547593,
3.552707475,
7.918237959618552
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Ce",
"Ce",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
[
0.65440696,
0,
-4e-8
],
[
0,
0.737742,
-0.01653168
],
[
-4e-8,
-0.0165317,
0.51276743
]
] | -64.555785 | [
0.795,
0.795,
0.041,
0.034,
0.041,
0.071,
0.034,
0.034,
0.071,
0.041,
0.034,
0.041,
-0.032,
-0.032
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00045805,
-0.00011708,
-0.0028933
],
[
0.00104494,
-0.00019323,
0.00192246
],
[
-0.00045805,
-0.00011708,
-0.0028933
],
[
0.00586637,
0,
0
],
[
0.00104494,
0.00019323,
-0.00192246
],
[
-0.00104494,
-0.00019323,
0.00192246
],
[
-0.00586637,
0,
0
],
[
0.00045805,
0.00011708,
0.0028933
],
[
-0.00104494,
0.00019323,
-0.00192246
],
[
-0.00045805,
0.00011708,
0.0028933
],
[
0.0014783,
0,
0
],
[
-0.0014783,
0,
0
]
] | 2.379734 | 28.617188 | pbe | true | fd3a275d43a7950302213786fe55c853_15_Ce2Er10Tm2 |
[
"Au",
"Ca",
"In",
"Mg"
] | 7 | A2B2C2D | Au2CaIn2Mg2 | Ca1 Mg2 In2 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
4.76772561,
0,
0
],
[
2.38386281,
4.1289715,
0
],
[
2.38386281,
1.37632383,
8.23020721
]
] | agm004552600 | [
[
0,
0,
0
],
[
2.383865216352845,
1.3763252214356614,
4.900455326016407
],
[
7.151586013647155,
4.128970108564339,
3.329751883983593
],
[
4.767725614073431,
2.7526476659265704,
1.8273444297228736
],
[
4.767725615926571,
2.7526476640734296,
6.402862780277126
],
[
7.151590830167819,
4.128972887620688,
6.089654096995438
],
[
2.383860399832182,
1.3763224423793117,
2.1405531130045614
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ca",
"Mg",
"Mg",
"In",
"In",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.14285714285714285,
0.2857142857142857,
0.2857142857142857
] | [
[
4.030757,
0,
0
],
[
0,
4.030757,
0
],
[
0,
0,
3.5652618
]
] | -20.468975 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00272474
],
[
0,
0,
-0.00272474
],
[
0,
0,
-0.00001623
],
[
0,
0,
0.00001623
],
[
0,
0,
-0.00172291
],
[
0,
0,
0.00172291
]
] | 0 | 2.633417 | pbe | true | 3265bb0cc27f2248112a5e2c30ddfa4c_166_Ca1Mg2In2Au2 |
[
"B",
"Cd",
"Li",
"Pd"
] | 20 | A5B2C2D | B2CdLi2Pd5 | Li4 Cd2 B4 Pd10 | 4 | [
1,
1,
1
] | 3 | [
[
2.96544356,
0,
0
],
[
0,
9.81335788,
0
],
[
0,
0,
9.81335788
]
] | agm005135942 | [
[
0,
6.646834686876155,
1.7401557468761548
],
[
0,
3.166523193123845,
8.073202133123845
],
[
0,
1.7401557468761548,
3.166523193123845
],
[
0,
8.073202133123845,
6.646834686876155
],
[
0,
0,
0
],
[
0,
4.90667894,
4.90667894
],
[
0,
1.2171000427961605,
6.12377898279616
],
[
0,
8.59625783720384,
3.6895788972038397
],
[
0,
6.12377898279616,
8.59625783720384
],
[
0,
3.6895788972038397,
1.2171000427961605
],
[
1.48272178,
2.226758457374365,
0.698645331558204
],
[
1.48272178,
7.5865994226256355,
9.114712548441796
],
[
1.48272178,
0.698645331558204,
7.5865994226256355
],
[
1.48272178,
7.133437397374364,
4.208033608441796
],
[
1.48272178,
9.114712548441796,
2.226758457374365
],
[
1.48272178,
2.679920482625635,
5.605324271558204
],
[
1.48272178,
5.605324271558204,
7.133437397374364
],
[
1.48272178,
4.208033608441796,
2.679920482625635
],
[
1.48272178,
4.90667894,
0
],
[
1.48272178,
0,
4.90667894
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Li",
"Li",
"Li",
"Li",
"Cd",
"Cd",
"B",
"B",
"B",
"B",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.2,
0.5
] | [
[
3.9191275,
0,
0
],
[
0,
4.070163,
0
],
[
0,
0,
4.070163
]
] | -95.265949 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00070868,
0.00070868
],
[
0,
-0.00070868,
-0.00070868
],
[
0,
0.00070868,
-0.00070868
],
[
0,
-0.00070868,
0.00070868
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00195129,
-0.00195129
],
[
0,
0.00195129,
0.00195129
],
[
0,
-0.00195129,
0.00195129
],
[
0,
0.00195129,
-0.00195129
],
[
0,
0.00657235,
0.00168881
],
[
0,
-0.00657235,
-0.00168881
],
[
0,
0.00168881,
-0.00657235
],
[
0,
0.00657235,
-0.00168881
],
[
0,
-0.00168881,
0.00657235
],
[
0,
-0.00657235,
0.00168881
],
[
0,
0.00168881,
0.00657235
],
[
0,
-0.00168881,
-0.00657235
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 7.174577 | pbe | true | 225fed00f282c955b5d93f886c674227_127_Li4Cd2B4Pd10 |
[
"Ba",
"Cd",
"Ni",
"Sr"
] | 5 | A2BCD | Ba2CdNiSr | Ba2 Sr1 Cd1 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
6.01266012,
0,
0
],
[
0,
6.01266012,
0
],
[
0,
0,
5.80515783
]
] | agm001622356 | [
[
0,
0,
2.902578915
],
[
0,
0,
0
],
[
0,
3.00633006,
0
],
[
3.00633006,
0,
0
],
[
3.00633006,
3.00633006,
2.902578915
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Ni",
"Ba",
"Ba",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-0.69821256,
0,
0
],
[
0,
-0.69821256,
0
],
[
0,
0,
-0.6424591
]
] | -12.366985 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 3.616034 | pbe | true | b452492307be992ee57e1fe39ada4831_123_Ba2Sr1Cd1Ni1 |
[
"C",
"F",
"Ge",
"N"
] | 15 | A6B6C2D | C2F6GeN6 | C2 F6 Ge1 N6 | 4 | [
1,
1,
1
] | 3 | [
[
-0.12038993,
0,
-6.09389731
],
[
0,
-6.8950916,
0
],
[
-5.24175001,
3.4475458,
2.47631453
]
] | mp-1212530 | [
[
-3.991914044917291,
-3.4475457599825177e-8,
-2.5377208410717538
],
[
-1.6157301938674276,
-3.4475458344754575,
-2.028131341759569
],
[
-1.166223525335876,
3.4475457932892084e-8,
-5.543852350899136
],
[
-0.9998985629140009,
-2.275646240633928,
-2.272108471060267
],
[
-0.9998985629140009,
-4.619445290415156,
-2.272108471060267
],
[
-5.196522044506143,
-3.447545834475458,
-3.644457817740473
],
[
-1.7667913228335426,
-1.17295316383801,
-5.266898882607643
],
[
-1.7667913228335426,
-5.72213843616199,
-5.266898882607643
],
[
-2.8571134221112926,
-3.4475458,
-1.5165567046342294
],
[
-0.5604952215239188,
-3.447545834475458,
-5.282795276677323
],
[
-2.1821325284213913,
0,
-2.2560914387201736
],
[
-4.168629942250011,
-1.3036130121796137,
-1.2507633146218826
],
[
-4.168629942250011,
1.30361308113053,
-1.2507633146218826
],
[
-3.8111960549675747,
-1.2993890790654543,
-3.827826874343465
],
[
-3.8111960549675747,
1.2993890790654539,
-3.827826874343465
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ge",
"C",
"C",
"N",
"N",
"N",
"N",
"N",
"N",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2019-01-12 14:42:07 | [
0.13333333333333333,
0.4,
0.06666666666666667,
0.4
] | [
[
-5.54081457,
0,
2.76116603
],
[
0,
-4.0773784,
0
],
[
2.76116608,
0,
-0.00715315
]
] | -78.925755 | [
-0.001,
-0.14,
-0.14,
0.995,
0.966,
0.932,
0.987,
0.959,
0.916,
0.043,
0.044,
0.029,
0.05,
0.051,
0.029
] | [
[
0.03216115,
0,
0.00773914
],
[
-0.00219971,
0,
-0.01468378
],
[
-0.00107686,
0,
0.01683874
],
[
0.00553901,
-0.02784272,
-0.00796184
],
[
0.00553901,
0.02784272,
-0.00796184
],
[
-0.02473852,
0,
0.04959714
],
[
-0.02473241,
0.03994579,
0.01713028
],
[
-0.02473241,
-0.03994579,
0.01713028
],
[
0.02414094,
0,
-0.04310612
],
[
-0.06750434,
0,
0.00731477
],
[
0.06042683,
0,
-0.04091503
],
[
-0.02236143,
-0.00581701,
-0.00464878
],
[
-0.02236143,
0.00581701,
-0.00464878
],
[
0.03095008,
-0.00226764,
0.00408791
],
[
0.03095008,
0.00226764,
0.00408791
]
] | 5.72 | -2.53778 | pbe | true | 7964dfd0ca98c59a06d9c77986945231_8_Ge1C2N6F6 |
[
"Cr",
"Na",
"O",
"P"
] | 12 | A8B2CD | CrNaO8P2 | Na1 Cr1 P2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
4.81328718,
0.00000382,
0
],
[
2.40664028,
4.16843088,
0
],
[
2.40664248,
1.38947823,
7.69902376
]
] | agm004889116 | [
[
4.81328497,
2.778956465,
3.84951188
],
[
0,
0,
0
],
[
2.4066424852347117,
1.389478232617356,
1.653698181257145
],
[
7.219927454765288,
4.168434697382644,
6.0453255787428555
],
[
2.4066400772748735,
1.3894768424804467,
3.1750462945680096
],
[
3.863958526389556,
1.2464417501647584,
1.1269613867417967
],
[
7.2199298627251265,
4.168436087519553,
4.52397746543199
],
[
6.615149685864906,
2.723073005637303,
1.1269613867417967
],
[
3.0114202541350945,
2.8348399243626963,
6.572062373258204
],
[
3.9607539247454544,
4.367358811168867,
1.1269613867417967
],
[
5.665816015254546,
1.1905541188311337,
6.572062373258204
],
[
5.762611413610443,
4.311471179835242,
6.572062373258204
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Cr",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] | [
[
0.7198971,
-0.00000941,
0
],
[
0.00000941,
0.7198971,
0
],
[
0,
0,
0.9811446
]
] | -81.54203 | [
0.001,
2.354,
0.021,
0.021,
-0.209,
-0.14,
-0.209,
-0.14,
-0.14,
-0.14,
-0.14,
-0.14
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00031898
],
[
0,
0,
-0.00031898
],
[
0,
0,
-0.00272223
],
[
0.00047,
0.0034407,
0.00284941
],
[
0,
0,
0.00272223
],
[
-0.00321473,
-0.00131332,
0.00284941
],
[
0.00321473,
0.00131332,
-0.00284941
],
[
0.00274473,
-0.00212738,
0.00284941
],
[
-0.00274473,
0.00212738,
-0.00284941
],
[
-0.00047,
-0.0034407,
-0.00284941
]
] | 0.993426 | 6.407627 | pbe | true | 8e906fa1c3ea9609bec539bb935556db_148_Na1Cr1P2O8 |
[
"Li",
"Te",
"Zr"
] | 6 | ABC | LiTeZr | Li2 Zr2 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
4.25195643,
0,
0
],
[
0,
4.25195643,
0
],
[
0,
0,
7.51525437
]
] | agm001036881 | [
[
0,
2.125978215,
6.230980141117613
],
[
2.125978215,
0,
1.2842742288823863
],
[
0,
2.125978215,
1.6033866593311517
],
[
2.125978215,
0,
5.911867710668848
],
[
2.125978215,
2.125978215,
3.757627185
],
[
0,
0,
3.757627185
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Li",
"Li",
"Te",
"Te",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.6085873,
0,
0
],
[
0,
0.6085873,
0
],
[
0,
0,
1.0714579
]
] | -31.760256 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00119717
],
[
0,
0,
0.00119717
],
[
0,
0,
0.00080292
],
[
0,
0,
-0.00080292
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000075 | 2.095349 | pbe | true | 3dd875e2a314661d0cad23b8bf1631ad_129_Li2Zr2Te2 |
[
"Ir",
"Li",
"Mn",
"Rh"
] | 5 | A2BCD | IrLiMnRh2 | Li1 Mn1 Ir1 Rh2 | 4 | [
1,
1,
1
] | 3 | [
[
4.02388145,
0,
0
],
[
0,
4.11593965,
0
],
[
0,
0,
4.02388145
]
] | agm001508886 | [
[
0,
2.057969825,
0
],
[
0,
0,
2.011940725
],
[
2.011940725,
0,
0
],
[
2.011940725,
2.057969825,
2.011940725
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Rh",
"Rh",
"Mn",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
8.775791,
0,
0
],
[
0,
7.6631503,
0
],
[
0,
0,
8.775791
]
] | -30.066355 | [
0.089,
-0.054,
-0.062,
-0.046,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.076139 | 8.843322 | pbe | true | 6ddebd2cf830d287c574e25af4e984f2_123_Li1Mn1Ir1Rh2 |
[
"Ag",
"As",
"Si"
] | 4 | A2BC | AgAs2Si | Si1 Ag1 As2 | 3 | [
1,
1,
1
] | 3 | [
[
3.62650874,
0,
0
],
[
0,
4.45691424,
-0.01421824
],
[
0,
1.67249817,
4.82033494
]
] | agm004257028 | [
[
1.81325437,
4.5970593074999995,
3.6045875250000003
],
[
0,
4.493424441509995,
0.19272694069693583
],
[
0,
3.028196003490005,
2.1961131693030644
],
[
1.81325437,
1.5323531025,
1.2015291750000001
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"As",
"As",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.5552928,
0,
0
],
[
0,
1.4359952,
-0.08066618
],
[
0,
-0.08066619,
1.3145343
]
] | -16.709962 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0.00551539,
0.00112105
],
[
0,
-0.00551539,
-0.00112105
],
[
0,
0,
0
]
] | -0.000006 | 1.347019 | pbe | true | 1516456c1b9367fbf54e0a245cd2165a_10_Si1Ag1As2 |
[
"As",
"F",
"V"
] | 4 | A2BC | AsFV2 | V2 As1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.12612165,
3.12612165
],
[
3.12612165,
0,
3.12612165
],
[
3.12612165,
3.12612165,
0
]
] | agm002669978 | [
[
3.12612165,
3.12612165,
3.12612165
],
[
1.563060825,
1.563060825,
1.563060825
],
[
4.689182475,
4.689182475,
4.689182475
],
[
0,
0,
0
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"As",
"V",
"V",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4504063,
0,
0
],
[
0,
1.4504063,
0
],
[
0,
0,
1.4504063
]
] | -22.234747 | [
-0.226,
2.778,
2.778,
-0.013
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.000001 | 3.996555 | pbe | true | 8a784f34020bcc85798281e06e4bddcc_225_V2As1F1 |
[
"Au",
"Fe",
"Hg"
] | 4 | A2BC | AuFe2Hg | Fe2 Hg1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.82792616,
0.00038916,
0.00044321
],
[
1.42843084,
4.61177368,
-0.00044322
],
[
-3.12736774,
-2.30717651,
2.86450325
]
] | agm004193999 | [
[
2.4143684599999995,
-0.0003529650000000384,
1.4324732274999998
],
[
-3.1270330249005,
-2.30692975928806,
2.8645032499994647
],
[
3.1278437849005,
2.30583466928806,
-4.999464999997874e-9
],
[
0.7146207999999998,
2.3053392949999996,
1.4320300124999998
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Fe",
"Fe",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.158691,
0.02911887,
-0.12530673
],
[
0.02911887,
6.1406584,
0.16998743
],
[
-0.12530673,
0.16998743,
6.1193433
]
] | -19.197351 | [
-0.008,
2.808,
2.808,
-0.071
] | [
[
0,
0,
0
],
[
-0.00339289,
-0.00250122,
0
],
[
0.00339289,
0.00250122,
0
],
[
0,
0,
0
]
] | 5.482362 | 3.542742 | pbe | true | 801a2b6d753511be94086c5a46445686_139_Fe2Hg1Au1 |
[
"F",
"P",
"Pa"
] | 3 | ABC | FPPa | Pa1 P1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
3.778097,
0,
0
],
[
0,
4.02856017,
0
],
[
0,
-2.01428009,
3.48883545
]
] | agm001262265 | [
[
2.51866171559928,
-2.3476134375977783e-8,
2.3258903116294514
],
[
0.6294931476766199,
2.0142801034761346,
1.1629451383705485
],
[
0.62994217450507,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Pa",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.1464124,
0,
0
],
[
0,
0.8452946,
0
],
[
0,
0,
0.8452946
]
] | -23.031255 | [
-0.01,
0.204,
-0.002
] | [
[
0.0003324,
0,
0
],
[
0.00047386,
0,
0
],
[
-0.00080627,
0,
0
]
] | 0.209839 | 2.531367 | pbe | true | 9a7983986410bfcff53d4e6aba724640_187_Pa1P1F1 |
[
"Ba",
"Ga",
"H",
"Tl"
] | 5 | A2BCD | Ba2GaHTl | Ba2 Tl1 Ga1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
5.79137384,
0,
0
],
[
0,
5.79137384,
0
],
[
0,
0,
4.39350694
]
] | agm001650972 | [
[
0,
0,
0
],
[
2.89568692,
2.89568692,
2.19675347
],
[
0,
2.89568692,
0
],
[
2.89568692,
0,
0
],
[
0,
0,
2.19675347
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"H",
"Tl",
"Ba",
"Ba",
"Ga"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
2.289955,
0,
0
],
[
0,
2.289955,
0
],
[
0,
0,
2.137912
]
] | -14.069559 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 3.242087 | pbe | true | 14313e96aa5efbb5530b76c7f1bc8a88_123_Ba2Tl1Ga1H1 |
[
"Cl",
"F",
"Rb",
"Sn"
] | 10 | A6B2CD | ClF6Rb2Sn | Rb2 Sn1 Cl1 F6 | 4 | [
1,
1,
1
] | 3 | [
[
7.38958172,
-0.23154546,
0.94480153
],
[
3.51741738,
6.10875662,
0.8470933
],
[
4.25293976,
2.22338538,
5.66566903
]
] | agm004956657 | [
[
7.273803241060536,
4.236353910799289,
2.577255217681362
],
[
4.313529339973795,
1.9338594980210613,
4.805758245890535
],
[
3.6671267358526043,
1.9729774854423212,
0.8584433583154648
],
[
11.250639138205303,
6.022681664816858,
4.585889252910793
],
[
4.931056779597479,
2.803846124312535,
2.170862894475116
],
[
2.8446509448009576,
0.9008633370875603,
2.3668101815812674
],
[
2.3931133895892422,
3.4839393094663156,
1.140216882401262
],
[
8.742859962578656,
5.26994796760558,
5.017777366767457
],
[
9.191620276967923,
2.683550309980623,
6.241553868207808
],
[
6.65799708018272,
3.3627080628524135,
5.211101869177485
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Rb",
"Rb",
"Sn",
"Cl",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.2,
0.1
] | [
[
2.7557015,
-1.131719,
0.2579566
],
[
-1.1317192,
4.1517763,
-0.24802598
],
[
0.25795668,
-0.24802582,
3.195918
]
] | -42.632431 | [
0,
0,
0.004,
0.634,
0.004,
0.077,
0.004,
0.075,
0.004,
0.004
] | [
[
-0.0020335,
-0.00102078,
-0.00058186
],
[
-0.00020572,
0.0002438,
0.00136554
],
[
-0.00270029,
-0.00282173,
-0.00445867
],
[
-0.00044029,
0.00046447,
0.00033417
],
[
-0.00141188,
0.00428123,
0.00263808
],
[
-0.0023931,
-0.00013348,
0.00360709
],
[
0.00153464,
0.00306772,
0.00055356
],
[
0.00252238,
-0.00182631,
-0.00564405
],
[
0.00388184,
-0.00256092,
-0.00001712
],
[
0.00124592,
0.00030599,
0.00220326
]
] | 1.00529 | -0.033009 | pbe | true | d1c4f2507cf6425ef8baa0a0e7aaeb6a_2_Rb2Sn1Cl1F6 |