material_id stringlengths 8 12 | formula stringlengths 1 11 | spacegroup int64 1 229 | target float64 0 42 | lattice_mat listlengths 3 3 | frac_coords listlengths 1 18 | atomic_numbers listlengths 1 18 | elements listlengths 1 18 | target_poscar stringlengths 135 1.08k |
|---|---|---|---|---|---|---|---|---|
agm003435786 | Ti3GaMo2 | 123 | 9.059 | [
[
3.23954682,
0,
0
],
[
0,
3.23954682,
0
],
[
0,
0,
9.14906512
]
] | [
[
0,
0,
0
],
[
0,
0,
0.67453784
],
[
0,
0,
0.32546216
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.82703142
],
[
0.5,
0.5,
0.17296858
]
] | [
22,
22,
22,
31,
42,
42
] | [
"Ti",
"Ti",
"Ti",
"Ga",
"Mo",
"Mo"
] | System
1.0
3.23954682 0.0 1.9836503219004934e-16
5.209588615929922e-16 3.23954682 1.9836503219004934e-16
0.0 0.0 9.14906512
Ti Ga Mo
3 1 2
direct
0.0 0.0 0.0 Ti
0.0 0.0 0.67453784 Ti
0.0 0.0 0.32546216 Ti
0.5 0.5 0.5 Ga
0.5 0.5 0.82703142 Mo
0.5 0.5 0.17296858 Mo
|
agm003263118 | Nb2AsC | 194 | 1.814 | [
[
-1.66935672,
-2.89141187,
0
],
[
-1.66935882,
2.89141187,
0
],
[
0,
0,
-12.09395513
]
] | [
[
0.666667,
0.333334,
0.59442685
],
[
0.333333,
0.666666,
0.09442685
],
[
0.333333,
0.666666,
0.40557315
],
[
0.666667,
0.333334,
0.90557315
],
[
0.333333,
0.666666,
0.75
],
[
0.666667,
0.333334,
0.25
],
[
0,
0,
... | [
41,
41,
41,
41,
33,
33,
6,
6
] | [
"Nb",
"Nb",
"Nb",
"Nb",
"As",
"As",
"C",
"C"
] | System
1.0
3.33871449 0.0 2.044373006722694e-16
-1.6693572471860143 2.891412775496612 2.0443736496622633e-16
0.0 0.0 12.09395513
Nb As C
4 2 2
direct
0.6666666666666666 0.3333333333333333 0.59442685 Nb
0.3333333333333333 0.6666666666666666 0.09442685 Nb
0.3333333333333333 0.6666666666666666 0.40557315 Nb
0.6666666666... |
agm001181773 | NbNi4Pd | 216 | 0 | [
[
-2.36911444,
-1.36780886,
-3.86874768
],
[
-2.36911444,
-4.10342658,
0
],
[
-4.73822888,
0,
0
]
] | [
[
0.87557465,
0.37480878,
0.37480778
],
[
0.37480878,
0.87557465,
0.37480778
],
[
0.37480878,
0.37480878,
0.37480778
],
[
0.37480878,
0.37480878,
0.87557365
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
28,
28,
28,
28,
41,
46
] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Nb",
"Pd"
] | System
1.0
4.103426579025088 0.0 2.3691144400000006
1.367808860088518 3.8687476804653893 2.369114439283817
0.0 0.0 4.73822888
Nb Ni Pd
1 4 1
direct
0.75 0.75 0.75 Nb
0.87557465 0.37480878 0.37480778 Ni
0.37480878 0.87557465 0.37480778 Ni
0.37480878 0.37480878 0.37480778 Ni
0.37480878 0.37480878 0.87557365 Ni
0.0 0.0 ... |
agm003161636 | MgZrSc | 107 | 0.1 | [
[
0.74114542,
0.15600179,
3.1457553
],
[
0.74114487,
-3.14956868,
-0.01803543
],
[
5.58605511,
2.99463859,
-3.12883959
]
] | [
[
0.32829629,
0.32829629,
0.65659258
],
[
0.00165728,
0.00165728,
0.00331456
],
[
0.67004643,
0.67004643,
0.34009286
]
] | [
21,
12,
40
] | [
"Sc",
"Mg",
"Zr"
] | System
1.0
3.149732782528636 0.0 -0.7406705753385727
-0.17378299467293018 3.1449341493679253 -0.7406703311092072
0.0 0.0 7.06834557
Mg Zr Sc
1 1 1
direct
0.00165728 0.00165728 0.00331456 Mg
0.67004643 0.67004643 0.34009286 Zr
0.32829629 0.32829629 0.65659258 Sc
|
agm001276955 | ZnHRu | 156 | 0.636 | [
[
0,
-1.46785351,
-2.54239685
],
[
0,
-1.4678535,
2.54239685
],
[
-4.20100995,
0,
0
]
] | [
[
0,
0,
0.77829834
],
[
0.66666667,
0.33333334,
0.29431404
],
[
0.33333333,
0.66666666,
0.92738762
]
] | [
44,
30,
1
] | [
"Ru",
"Zn",
"H"
] | System
1.0
2.93570701 0.0 1.7976020965154732e-16
-1.4678535058874644 2.542396848215679 1.7976020965154732e-16
0.0 0.0 4.20100995
Zn H Ru
1 1 1
direct
0.6666666666666666 0.3333333333333333 0.29431404 Zn
0.3333333333333333 0.6666666666666666 0.92738762 H
0.0 0.0 0.77829834 Ru
|
agm003191215 | Al2TcNi | 123 | 0.231 | [
[
0,
0,
3.16936485
],
[
4.08396551,
0,
0
],
[
0,
4.08396551,
0
]
] | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
]
] | [
28,
43,
13,
13
] | [
"Ni",
"Tc",
"Al",
"Al"
] | System
1.0
3.16936485 0.0 1.9406762594413156e-16
6.567517437129194e-16 4.08396551 2.5007076448248437e-16
0.0 0.0 4.08396551
Al Tc Ni
2 1 1
direct
0.0 0.0 0.0 Al
0.0 0.5 0.5 Al
0.5 0.0 0.5 Tc
0.5 0.5 0.0 Ni
|
agm001146599 | Ta2VTc | 123 | 0.176 | [
[
3.16164658,
0,
0
],
[
0,
3.16164658,
0
],
[
0,
0,
6.40123527
]
] | [
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.74976935
],
[
0,
0,
0.25023065
]
] | [
23,
43,
73,
73
] | [
"V",
"Tc",
"Ta",
"Ta"
] | System
1.0
3.16164658 0.0 1.9359501821160883e-16
5.084315475570676e-16 3.16164658 1.9359501821160883e-16
0.0 0.0 6.40123527
Ta V Tc
2 1 1
direct
0.0 0.0 0.74976935 Ta
0.0 0.0 0.25023065 Ta
0.5 0.5 0.5 V
0.5 0.5 0.0 Tc
|
agm001224305 | YLu2Sc | 123 | 2.28 | [
[
0,
4.86030693,
0
],
[
0,
0,
4.86030693
],
[
4.87808097,
0,
0
]
] | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
39,
21,
71,
71
] | [
"Y",
"Sc",
"Lu",
"Lu"
] | System
1.0
4.86030693 0.0 2.9760796623490997e-16
7.815969658513319e-16 4.86030693 2.9760796623490997e-16
0.0 0.0 4.87808097
Y Lu Sc
1 2 1
direct
0.0 0.0 0.5 Y
0.0 0.5 0.0 Lu
0.5 0.0 0.0 Lu
0.5 0.5 0.5 Sc
|
agm003165869 | RuPt2Rh | 139 | 0.833 | [
[
-1.58394124,
2.25538221,
-2.74802196
],
[
1.58249299,
-2.25332171,
-2.7505896
],
[
-3.19757107,
-2.24717273,
2.74930578
]
] | [
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.00000906,
0.00000906,
0.00001812
],
[
0.49999094,
0.49999094,
0.99998188
]
] | [
44,
45,
78,
78
] | [
"Ru",
"Rh",
"Pt",
"Pt"
] | System
1.0
3.555985729814901 0.0 -1.5818371985612265
-0.7121080413078064 3.4839774485472015 -1.5818625661298105
0.0 0.0 4.77838135
Ru Pt Rh
1 2 1
direct
0.25 0.75 0.5 Ru
9.06e-06 9.06e-06 1.812e-05 Pt
0.49999094 0.49999094 0.99998188 Pt
0.75 0.25 0.5 Rh
|
agm003187911 | MgSc2In | 123 | 0 | [
[
-3.6085738,
-0.00128039,
0
],
[
-0.00176288,
3.60857513,
0
],
[
0,
0,
-6.95280313
]
] | [
[
0,
0,
0.00378315
],
[
0,
0,
0.49621685
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] | [
21,
21,
12,
49
] | [
"Sc",
"Sc",
"Mg",
"In"
] | System
1.0
3.60857403 0.0 2.2096143176628827e-16
0.0004824894937881468 3.6085755277440437 2.2096152545176838e-16
0.0 0.0 6.95280313
Mg Sc In
1 2 1
direct
0.5 0.5 0.25 Mg
0.0 0.0 0.00378315 Sc
0.0 0.0 0.49621685 Sc
0.5 0.5 0.75 In
|
agm003195944 | ZrBe4Re | 216 | 1.742 | [
[
-2.29915578,
-1.32741821,
-3.75450566
],
[
-2.29915578,
-3.98225462,
0
],
[
-4.59831155,
0,
0
]
] | [
[
0.62245475,
0.62245475,
0.62245475
],
[
0.62245475,
0.13263575,
0.62245475
],
[
0.13263575,
0.62245475,
0.62245475
],
[
0.62245475,
0.62245475,
0.13263575
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
4,
4,
4,
4,
75,
40
] | [
"Be",
"Be",
"Be",
"Be",
"Re",
"Zr"
] | System
1.0
3.9822546152102847 0.0 2.299155777780138
1.3274182118358695 3.7545056643213006 2.299155782085104
0.0 0.0 4.59831155
Zr Be Re
1 4 1
direct
0.0 0.0 0.0 Zr
0.62245475 0.62245475 0.62245475 Be
0.62245475 0.13263575 0.62245475 Be
0.13263575 0.62245475 0.62245475 Be
0.62245475 0.62245475 0.13263575 Be
0.25 0.25 ... |
agm001171456 | TiBe4Ru | 216 | 0 | [
[
-2.19714485,
-1.26852217,
-3.58792251
],
[
-2.19714485,
-3.8055665,
0
],
[
-4.39428969,
0,
0
]
] | [
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.87684283,
0.37438606,
0.37438506
],
[
0.37438606,
0.87684283,
0.37438506
],
[
0.37438606,
0.37438606,
0.37438506
],
[
0.37438606,
0.37438606,
0.87684183
]
] | [
44,
22,
4,
4,
4,
4
] | [
"Ru",
"Ti",
"Be",
"Be",
"Be",
"Be"
] | System
1.0
3.8055665102544034 0.0 2.1971448526567863
1.2685221674536984 3.587922504327457 2.1971448503135735
0.0 0.0 4.39428969
Ti Be Ru
1 4 1
direct
0.75 0.75 0.75 Ti
0.87684283 0.37438606 0.37438506 Be
0.37438606 0.87684283 0.37438506 Be
0.37438606 0.37438606 0.37438506 Be
0.37438606 0.37438606 0.87684183 Be
0.0 0.... |
agm003157458 | AlRu | 221 | 0.225 | [
[
3.0061105,
0,
0
],
[
0,
3.0061105,
0
],
[
0,
0,
3.0061105
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
44,
13
] | [
"Ru",
"Al"
] | System
1.0
3.0061105 0.0 1.840711800854125e-16
4.834194382480758e-16 3.0061105 1.840711800854125e-16
0.0 0.0 3.0061105
Al Ru
1 1
direct
0.0 0.0 0.0 Al
0.5 0.5 0.5 Ru
|
agm003198275 | ReNi5 | 189 | 0.025 | [
[
0,
0,
-4.13659284
],
[
-2.1909157,
-3.7947773,
0
],
[
-2.19091569,
3.7947773,
0
]
] | [
[
0,
0.00072746,
0.00072746
],
[
0,
0.33260587,
0.66666666
],
[
0,
0.66666667,
0.33260588
],
[
0.5,
4.075330526e-17,
0.33333333
],
[
0.5,
0.33333333,
3.814798575e-17
],
[
0.5,
0.66666667,
0.66666667
]
] | [
28,
28,
28,
28,
28,
75
] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Re"
] | System
1.0
4.13659284 0.0 2.5329325904409294e-16
6.102467323513606e-16 3.7947772980753043 -2.1909156963246277
0.0 0.0 4.38183139
Re Ni
1 5
direct
0.5 0.6666666666666666 0.6666666666666666 Re
0.0 0.00072746 0.00072746 Ni
0.0 0.33260587 0.6666666666666666 Ni
0.0 0.6666666666666666 0.33260588 Ni
0.5 0.0 0.33333333333333... |
agm002698969 | MgSbPd2 | 225 | 1.84 | [
[
-3.27296116,
-3.27296116,
0
],
[
-3.27296116,
0,
-3.27296116
],
[
0,
-3.27296116,
-3.27296116
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
51,
12,
46,
46
] | [
"Sb",
"Mg",
"Pd",
"Pd"
] | System
1.0
4.008542393594826 0.0 2.3143330300000002
1.3361807978649423 3.7792900122462085 2.3143330300000002
0.0 0.0 4.62866606
Mg Sb Pd
1 1 2
direct
0.0 0.0 0.0 Mg
0.5 0.5 0.5 Sb
0.75 0.75 0.75 Pd
0.25 0.25 0.25 Pd
|
agm003549863 | Cu3H3Rh | 221 | 6.768 | [
[
3.87749633,
0,
0
],
[
0,
3.87749633,
0
],
[
0,
0,
3.87749633
]
] | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | [
29,
29,
29,
1,
1,
1,
45
] | [
"Cu",
"Cu",
"Cu",
"H",
"H",
"H",
"Rh"
] | System
1.0
3.87749633 0.0 2.3742817346200545e-16
6.235489672311033e-16 3.87749633 2.3742817346200545e-16
0.0 0.0 3.87749633
Cu H Rh
3 3 1
direct
0.0 0.5 0.0 Cu
0.0 0.0 0.5 Cu
0.5 0.0 0.0 Cu
0.5 0.0 0.5 H
0.5 0.5 0.0 H
0.0 0.5 0.5 H
0.5 0.5 0.5 Rh
|
agm003192944 | TaRu2Rh | 123 | 2.958 | [
[
0,
3.87997352,
0
],
[
0,
0,
3.87997352
],
[
3.94382743,
0,
0
]
] | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
44,
44,
45,
73
] | [
"Ru",
"Ru",
"Rh",
"Ta"
] | System
1.0
3.87997352 0.0 2.3757985760222447e-16
6.239473297657586e-16 3.87997352 2.3757985760222447e-16
0.0 0.0 3.94382743
Ta Ru Rh
1 2 1
direct
0.5 0.0 0.5 Ta
0.0 0.0 0.0 Ru
0.5 0.5 0.0 Ru
0.0 0.5 0.5 Rh
|
agm003437120 | Be2CuNi3 | 123 | 0 | [
[
2.57918712,
0,
0
],
[
0,
2.57918712,
0
],
[
0,
0,
8.7432338
]
] | [
[
0.5,
0.5,
0.84665018
],
[
0.5,
0.5,
0.15334982
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.69900958
],
[
0,
0,
0.30099042
]
] | [
4,
4,
29,
28,
28,
28
] | [
"Be",
"Be",
"Cu",
"Ni",
"Ni",
"Ni"
] | System
1.0
2.57918712 0.0 1.57929662545504e-16
4.147649225426252e-16 2.57918712 1.57929662545504e-16
0.0 0.0 8.7432338
Be Cu Ni
2 1 3
direct
0.5 0.5 0.84665018 Be
0.5 0.5 0.15334982 Be
0.5 0.5 0.5 Cu
0.0 0.0 0.0 Ni
0.0 0.0 0.69900958 Ni
0.0 0.0 0.30099042 Ni
|
agm005103756 | Ti2AuN | 160 | 0.101 | [
[
-1.5171266,
-2.62774035,
0
],
[
-3.0342532,
0,
0
],
[
-1.5171266,
-0.87591345,
-6.81836949
]
] | [
[
0.94508919,
0.94508919,
0.16473244
],
[
0.72231854,
0.72231854,
0.83304438
],
[
0.50056496,
0.50056496,
0.49830512
],
[
0.33202731,
0.33202731,
0.00391906
]
] | [
22,
22,
79,
7
] | [
"Ti",
"Ti",
"Au",
"N"
] | System
1.0
2.962955576355662 0.0 0.653901165508312
1.4093223482995354 2.6063223641830255 0.653901165508312
0.0 0.0 7.0398196
Ti Au N
2 1 1
direct
0.94508919 0.94508919 0.16473244 Ti
0.72231854 0.72231854 0.83304438 Ti
0.50056496 0.50056496 0.49830512 Au
0.33202731 0.33202731 0.00391906 N
|
agm002744499 | Ti2MnNi | 225 | 0.052 | [
[
-2.98730735,
-2.98730735,
0
],
[
-2.98730735,
0,
-2.98730735
],
[
0,
-2.98730735,
-2.98730735
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
28,
25,
22,
22
] | [
"Ni",
"Mn",
"Ti",
"Ti"
] | System
1.0
3.65868935674856 0.0 2.1123452850000004
1.2195631189161869 3.4494454058826056 2.1123452850000004
0.0 0.0 4.22469057
Ti Mn Ni
2 1 1
direct
0.75 0.75 0.75 Ti
0.25 0.25 0.25 Ti
0.0 0.0 0.0 Mn
0.5 0.5 0.5 Ni
|
agm002160866 | MgNbOs2 | 225 | 0.288 | [
[
-2.22837432,
-1.28655251,
-3.63892002
],
[
-2.22837432,
-3.85965754,
0
],
[
-4.45674864,
0,
0
]
] | [
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
]
] | [
41,
76,
76,
12
] | [
"Nb",
"Os",
"Os",
"Mg"
] | System
1.0
3.8596575299168707 0.0 2.2283743183681857
1.286552512210834 3.6389200270726443 2.2283743200000004
0.0 0.0 4.45674864
Mg Nb Os
1 1 2
direct
0.75 0.75 0.75 Mg
0.25 0.25 0.25 Nb
0.0 0.0 0.0 Os
0.5 0.5 0.5 Os
|
agm002134662 | AlZnCu2 | 225 | 0.001 | [
[
-2.1001437,
-1.21251853,
-3.4295203
],
[
-2.1001437,
-3.6375556,
0
],
[
-4.2002874,
0,
0
]
] | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
30,
13,
29,
29
] | [
"Zn",
"Al",
"Cu",
"Cu"
] | System
1.0
3.6375555912291455 0.0 2.1001437006348733
1.2125185339073736 3.429520311338656 2.1001437011907607
0.0 0.0 4.2002874
Al Zn Cu
1 1 2
direct
0.75 0.75 0.75 Al
0.25 0.25 0.25 Zn
0.5 0.5 0.5 Cu
0.0 0.0 0.0 Cu
|
agm003202143 | Be4TcW | 216 | 0.059 | [
[
-2.2050139,
-1.27306537,
-3.60077262
],
[
-2.2050139,
-3.8191961,
0
],
[
-4.4100278,
0,
0
]
] | [
[
0.37400211,
0.37400211,
0.87799366
],
[
0.37400211,
0.37400211,
0.37400211
],
[
0.37400211,
0.87799366,
0.37400211
],
[
0.87799366,
0.37400211,
0.37400211
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
4,
4,
4,
4,
43,
74
] | [
"Be",
"Be",
"Be",
"Be",
"Tc",
"W"
] | System
1.0
3.8191961061955992 0.0 2.2050139000000004
1.2730653666148106 3.6007726104263575 2.2050138976663014
0.0 0.0 4.4100278
Be Tc W
4 1 1
direct
0.37400211 0.37400211 0.87799366 Be
0.37400211 0.37400211 0.37400211 Be
0.37400211 0.87799366 0.37400211 Be
0.87799366 0.37400211 0.37400211 Be
0.75 0.75 0.75 Tc
0.0 0.0... |
agm003264399 | ZrAl3 | 139 | 0 | [
[
0.88446651,
-2.69829434,
2.83956492
],
[
0.88446042,
-2.69829634,
-2.83956492
],
[
9.11732887,
0.00032277,
0
]
] | [
[
1.823812313e-17,
0.5,
1
],
[
0.5,
3.816356662e-17,
6.627408416e-18
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.37500331,
0.37500331,
0.24999338
],
[
0.62499669,
0.62499669,
0.75000662
],
[
0.11859135,
0.11... | [
13,
13,
13,
13,
13,
13,
40,
40
] | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Zr",
"Zr"
] | System
1.0
3.9171533343019402 0.0 0.8843709846832837
-0.1996761828277108 3.912062172247015 0.8843648938463186
0.0 0.0 9.11732888
Zr Al
2 6
direct
0.11859135 0.11859135 0.7628173 Zr
0.88140865 0.88140865 0.2371827 Zr
0.0 0.5 0.0 Al
0.5 0.0 0.0 Al
0.25 0.75 0.5 Al
0.75 0.25 0.5 Al
0.37500331 0.37500331 0.24999338 Al
0.... |
agm002781337 | VPdS2 | 166 | 0.297 | [
[
-2.69743976,
-1.55736757,
0
],
[
-2.69743976,
1.55736757,
0
],
[
-1.79829317,
0,
-7.59457438
]
] | [
[
0.89880513,
0.89880513,
0.30358461
],
[
0.10119487,
0.10119487,
0.69641539
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
16,
16,
46,
23
] | [
"S",
"S",
"Pd",
"V"
] | System
1.0
3.0520933854097754 0.0 0.6215311408841206
1.4627621047772272 2.6787312403617127 0.6215311408841206
0.0 0.0 7.80457676
V Pd S
1 1 2
direct
0.5 0.5 0.5 V
0.0 0.0 0.0 Pd
0.89880513 0.89880513 0.30358461 S
0.10119487 0.10119487 0.69641539 S
|
agm002283423 | Li2SiOs | 216 | 0.535 | [
[
-2.0579582,
-1.18816272,
-3.36063167
],
[
-2.0579582,
-3.56448816,
0
],
[
-4.1159164,
0,
0
]
] | [
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
]
] | [
14,
76,
3,
3
] | [
"Si",
"Os",
"Li",
"Li"
] | System
1.0
3.5644881626121743 0.0 2.0579581993778793
1.188162718835363 3.3606316678996944 2.057958201244242
0.0 0.0 4.1159164
Li Si Os
2 1 1
direct
0.5 0.5 0.5 Li
0.75 0.75 0.75 Li
0.0 0.0 0.0 Si
0.25 0.25 0.25 Os
|
agm001312763 | TaNbReRu | 216 | 7.6 | [
[
-2.25732691,
-1.3032683,
-3.6861994
],
[
-2.25732691,
-3.90980489,
0
],
[
-4.51465381,
0,
0
]
] | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
75,
41,
44,
73
] | [
"Re",
"Nb",
"Ru",
"Ta"
] | System
1.0
3.909804886782316 0.0 2.257326908411948
1.3032682984832762 3.6861993970586266 2.257326908411948
0.0 0.0 4.51465381
Ta Nb Re Ru
1 1 1 1
direct
0.0 0.0 0.0 Ta
0.5 0.5 0.5 Nb
0.75 0.75 0.75 Re
0.25 0.25 0.25 Ru
|
agm001614571 | CaLa2InN | 123 | 0.334 | [
[
0,
0,
4.98891089
],
[
5.12935651,
0,
0
],
[
0,
5.12935651,
0
]
] | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | [
7,
20,
49,
57,
57
] | [
"N",
"Ca",
"In",
"La",
"La"
] | System
1.0
4.98891089 0.0 3.0548268763349365e-16
8.248634381997304e-16 5.12935651 3.140825015828569e-16
0.0 0.0 5.12935651
Ca La In N
1 2 1 1
direct
0.5 0.0 0.0 Ca
0.0 0.0 0.5 La
0.0 0.5 0.0 La
0.5 0.5 0.5 In
0.0 0.0 0.0 N
|
agm001054222 | BeTlP | 129 | 3.198 | [
[
-3.66783963,
0,
-0.2023948
],
[
0,
-3.67341858,
0
],
[
-0.52905016,
0,
9.44237847
]
] | [
[
0.74928285,
0.75,
0.31656076
],
[
0.25071715,
0.25,
0.68343924
],
[
0.75060303,
0.75,
0.86613147
],
[
0.24939697,
0.25,
0.13386853
],
[
0.25032637,
0.75,
0.00000265
],
[
0.74967363,
0.25,
0.99999735
]
] | [
81,
81,
15,
15,
4,
4
] | [
"Tl",
"Tl",
"P",
"P",
"Be",
"Be"
] | System
1.0
3.6734182360974925 0.0 0.0031069323445296827
5.907307620240987e-16 3.67341858 2.249320152962708e-16
0.0 0.0 9.45718802
Be Tl P
2 2 2
direct
0.25032637 0.75 2.65e-06 Be
0.74967363 0.25 0.99999735 Be
0.74928285 0.75 0.31656076 Tl
0.25071715 0.25 0.68343924 Tl
0.75060303 0.75 0.86613147 P
0.24939697 0.25 0.13... |
agm002697201 | CaMgHg2 | 225 | 0.671 | [
[
-3.63939025,
-3.63939025,
0
],
[
-3.63939025,
0,
-3.63939025
],
[
0,
-3.63939025,
-3.63939025
]
] | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
12,
20,
80,
80
] | [
"Mg",
"Ca",
"Hg",
"Hg"
] | System
1.0
4.457324543404303 0.0 2.5734375250000006
1.4857748478014343 4.202405880787219 2.5734375250000006
0.0 0.0 5.14687505
Ca Mg Hg
1 1 2
direct
0.5 0.5 0.5 Ca
0.0 0.0 0.0 Mg
0.75 0.75 0.75 Hg
0.25 0.25 0.25 Hg
|
agm003188827 | CoTc3 | 139 | 9.472 | [
[
1.56876365,
-2.18786026,
2.69137544
],
[
1.56403378,
-2.1812584,
-2.69930399
],
[
1.47432222,
4.36485321,
0.00396427
]
] | [
[
0.49999678,
0.99999678,
0.99999356
],
[
0.24998052,
0.24998052,
0.49996104
],
[
0.74997527,
0.74997527,
0.49995054
],
[
0.9999941,
0.4999941,
0.9999882
]
] | [
27,
43,
43,
43
] | [
"Co",
"Tc",
"Tc",
"Tc"
] | System
1.0
3.4685934809659 0.0 -1.5684747149704223
-0.7204374265976444 3.3928617328277975 -1.568372116274189
0.0 0.0 4.60712332
Co Tc
1 3
direct
0.49999678 0.99999678 0.99999356 Co
0.24998052 0.24998052 0.49996104 Tc
0.74997527 0.74997527 0.49995054 Tc
0.9999941 0.4999941 0.9999882 Tc
|
agm001614513 | Ti2NbInH | 123 | 4.233 | [
[
0,
0,
3.90253773
],
[
4.35660875,
0,
0
],
[
0,
4.35660875,
0
]
] | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | [
1,
41,
22,
22,
49
] | [
"H",
"Nb",
"Ti",
"Ti",
"In"
] | System
1.0
3.90253773 0.0 2.389615169798139e-16
7.005961206654419e-16 4.35660875 2.667653480412426e-16
0.0 0.0 4.35660875
Ti Nb In H
2 1 1 1
direct
0.0 0.0 0.5 Ti
0.0 0.5 0.0 Ti
0.5 0.0 0.0 Nb
0.5 0.5 0.5 In
0.0 0.0 0.0 H
|
agm003190846 | ReTc | 164 | 8.768 | [
[
-1.38400804,
-2.39717225,
0
],
[
-1.38400804,
2.39717225,
0
],
[
0,
0,
-8.91247703
]
] | [
[
0,
0,
0.00449512
],
[
0.66666667,
0.33333334,
0.74550488
],
[
0,
0,
0.50238316
],
[
0.66666667,
0.33333334,
0.24761684
]
] | [
75,
75,
43,
43
] | [
"Re",
"Re",
"Tc",
"Tc"
] | System
1.0
2.76801609 0.0 1.6949210223034361e-16
-1.384008050857396 2.397172248642304 1.6949210223034361e-16
0.0 0.0 8.91247703
Re Tc
2 2
direct
0.0 0.0 0.00449512 Re
0.6666666666666666 0.3333333333333333 0.74550488 Re
0.0 0.0 0.50238316 Tc
0.6666666666666666 0.3333333333333333 0.24761684 Tc
|
agm001228964 | TiRe2Mo | 123 | 0.289 | [
[
3.12811535,
0,
0
],
[
0,
4.41783339,
0
],
[
0,
0,
4.41783339
]
] | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | [
75,
75,
42,
22
] | [
"Re",
"Re",
"Mo",
"Ti"
] | System
1.0
3.12811535 0.0 1.9154182253706011e-16
7.104417936956717e-16 4.41783339 2.7051427601149003e-16
0.0 0.0 4.41783339
Ti Re Mo
1 2 1
direct
0.5 0.0 0.0 Ti
0.0 0.0 0.5 Re
0.0 0.5 0.0 Re
0.5 0.5 0.5 Mo
|
agm002375505 | MgNbRu2 | 225 | 0.176 | [
[
-2.21749417,
-3.8464708,
0.00319326
],
[
-0.00445366,
2.56171976,
-3.62621251
],
[
4.43988788,
0.00288552,
-0.00319189
]
] | [
[
0.99998649,
0.9999782,
0.99999208
],
[
0.00001434,
0.50002268,
0.5000086
],
[
0.49999997,
0.74999996,
0.25000005
],
[
0.50000021,
0.25000016,
0.75000027
]
] | [
44,
44,
41,
12
] | [
"Ru",
"Ru",
"Nb",
"Mg"
] | System
1.0
3.8450291497561473 0.0 -2.219995275288359
-2.5632282755313707 3.625149093196204 -0.00018184848376047417
0.0 0.0 4.43988997
Mg Nb Ru
1 1 2
direct
0.50000021 0.25000016 0.75000027 Mg
0.49999997 0.74999996 0.25000005 Nb
0.99998649 0.9999782 0.99999208 Ru
1.434e-05 0.50002268 0.5000086 Ru
|
agm005121517 | NaCa2N | 160 | 0 | [
[
-1.81053967,
-3.13594669,
0
],
[
-3.62107933,
0,
0
],
[
-1.81053966,
-1.04531556,
-9.49809121
]
] | [
[
0.4995448,
0.4995448,
0.50136561
],
[
0.956152,
0.956152,
0.13154401
],
[
0.71077699,
0.71077699,
0.86766902
],
[
0.33352621,
0.33352621,
0.99942236
]
] | [
11,
20,
20,
7
] | [
"Na",
"Ca",
"Ca",
"N"
] | System
1.0
3.5577773898662075 0.0 0.6741183563069959
1.7150236067204 3.1171259174233144 0.6741183556860468
0.0 0.0 9.72545501
Na Ca N
1 2 1
direct
0.4995448 0.4995448 0.50136561 Na
0.956152 0.956152 0.13154401 Ca
0.71077699 0.71077699 0.86766902 Ca
0.33352621 0.33352621 0.99942236 N
|
agm001121825 | Hf2OsRu | 123 | 0 | [
[
3.24778298,
0,
0
],
[
0,
3.24778298,
0
],
[
0,
0,
6.49373804
]
] | [
[
0,
0,
0.75104481
],
[
0,
0,
0.24895519
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
72,
72,
76,
44
] | [
"Hf",
"Hf",
"Os",
"Ru"
] | System
1.0
3.24778298 0.0 1.9886935153911262e-16
5.222833371372283e-16 3.24778298 1.9886935153911262e-16
0.0 0.0 6.49373804
Hf Os Ru
2 1 1
direct
0.0 0.0 0.75104481 Hf
0.0 0.0 0.24895519 Hf
0.5 0.5 0.5 Os
0.5 0.5 0.0 Ru
|
agm003430187 | TaV2Mo3 | 123 | 0.833 | [
[
3.13268905,
0,
0
],
[
0,
3.13268905,
0
],
[
0,
0,
9.37297982
]
] | [
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.83725463
],
[
0.5,
0.5,
0.16274537
],
[
0,
0,
0
],
[
0,
0,
0.67701273
],
[
0,
0,
0.32298727
]
] | [
73,
23,
23,
42,
42,
42
] | [
"Ta",
"V",
"V",
"Mo",
"Mo",
"Mo"
] | System
1.0
3.13268905 0.0 1.9182188089032315e-16
5.037748215698985e-16 3.13268905 1.9182188089032315e-16
0.0 0.0 9.37297982
Ta V Mo
1 2 3
direct
0.5 0.5 0.5 Ta
0.5 0.5 0.83725463 V
0.5 0.5 0.16274537 V
0.0 0.0 0.0 Mo
0.0 0.0 0.67701273 Mo
0.0 0.0 0.32298727 Mo
|
agm002137578 | ScNiBC | 129 | 0.022 | [
[
-6.3e-7,
-3.39181998,
-0.0013159
],
[
-3.39182221,
-6.2e-7,
0.00108818
],
[
-0.00243865,
0.00295194,
-7.48463402
]
] | [
[
0.25003869,
0.24997582,
0.15239566
],
[
0.75000807,
0.74999823,
0.84760436
],
[
0.7499873,
0.24997249,
0.49999994
],
[
0.24999179,
0.74997575,
0.50000006
],
[
0.2500065,
0.24999856,
0.85561622
],
[
0.75003898,
0.74997506,
... | [
21,
21,
28,
28,
6,
6,
5,
5
] | [
"Sc",
"Sc",
"Ni",
"Ni",
"C",
"C",
"B",
"B"
] | System
1.0
3.3918202399297273 0.0 -2.183356525621082e-05
8.277036699425337e-07 3.391822379957566 1.694615349886101e-05
0.0 0.0 7.484635
Sc Ni B C
2 2 2 2
direct
0.25003869 0.24997582 0.15239566 Sc
0.75000807 0.74999823 0.84760436 Sc
0.7499873 0.24997249 0.49999994 Ni
0.24999179 0.74997575 0.50000006 Ni
0.75000037 0.7... |
agm003187778 | LiZn2Ni | 123 | 0.106 | [
[
0,
0,
2.84168082
],
[
4.22769596,
0,
0
],
[
0,
4.2277954,
0
]
] | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
28,
30,
30,
3
] | [
"Ni",
"Zn",
"Zn",
"Li"
] | System
1.0
2.84168082 0.0 1.740027660205713e-16
6.798653629222411e-16 4.22769596 2.5887171625910985e-16
0.0 0.0 4.2277954
Li Zn Ni
1 2 1
direct
0.5 0.5 0.0 Li
0.0 0.0 0.0 Zn
0.0 0.5 0.5 Zn
0.5 0.0 0.5 Ni
|
agm002233281 | LaNiP | 187 | 0.523 | [
[
0,
-2.02166543,
-3.50162725
],
[
0,
-2.02166545,
3.50162725
],
[
-4.0732799,
0,
0
]
] | [
[
0.33333334,
0.66666667,
0.5
],
[
0.66666666,
0.33333333,
0.5
],
[
0,
0,
0
]
] | [
28,
15,
57
] | [
"Ni",
"P",
"La"
] | System
1.0
4.04333087 0.0 2.4758261039195914e-16
-2.0216654332773576 3.501627261867409 2.4758261100428254e-16
0.0 0.0 4.0732799
La Ni P
1 1 1
direct
0.0 0.0 0.0 La
0.3333333333333333 0.6666666666666666 0.5 Ni
0.6666666666666666 0.3333333333333333 0.5 P
|
agm002367299 | TaAlNi2 | 225 | 4.679 | [
[
1.56984047,
-3.93109914,
-0.00000459
],
[
1.56984046,
-1.65210274,
-3.56708539
],
[
4.17055592,
-0.61352943,
-0.39198203
]
] | [
[
0.50008266,
0.50008266,
0.49975221
],
[
0.99991734,
0.99991734,
0.00024779
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
28,
28,
13,
73
] | [
"Ni",
"Ni",
"Al",
"Ta"
] | System
1.0
3.666045012996182 0.0 2.1161411786338507
1.2222821930391068 3.456286054245228 2.1161412198296143
0.0 0.0 4.23362787
Ta Al Ni
1 1 2
direct
0.75 0.75 0.75 Ta
0.25 0.25 0.25 Al
0.50008266 0.50008266 0.49975221 Ni
0.99991734 0.99991734 0.00024779 Ni
|
agm001380157 | LiNbAlOs | 216 | 1.146 | [
[
-2.18730401,
-1.26284056,
-3.57185249
],
[
-2.18730401,
-3.78852168,
0
],
[
-4.37460802,
0,
0
]
] | [
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
41,
76,
13,
3
] | [
"Nb",
"Os",
"Al",
"Li"
] | System
1.0
3.7885216765373873 0.0 2.187304010661222
1.2628405602455692 3.571852491588933 2.1873040086775566
0.0 0.0 4.37460802
Li Nb Al Os
1 1 1 1
direct
0.0 0.0 0.0 Li
0.25 0.25 0.25 Nb
0.75 0.75 0.75 Al
0.5 0.5 0.5 Os
|
agm001306707 | LiReSiMo | 216 | 0.001 | [
[
-2.12904891,
-1.22920696,
-3.47672231
],
[
-2.12904891,
-3.68762088,
0
],
[
-4.25809782,
0,
0
]
] | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
75,
42,
14,
3
] | [
"Re",
"Mo",
"Si",
"Li"
] | System
1.0
3.6876208835475484 0.0 2.1290489106436112
1.2292069599438866 3.4767223105851284 2.129048911930834
0.0 0.0 4.25809782
Li Re Si Mo
1 1 1 1
direct
0.0 0.0 0.0 Li
0.5 0.5 0.5 Re
0.25 0.25 0.25 Si
0.75 0.75 0.75 Mo
|
agm001663206 | Al2CoHOs | 123 | 0 | [
[
0,
0,
3.1155845
],
[
4.15107003,
0,
0
],
[
0,
4.15107003,
0
]
] | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
]
] | [
27,
76,
13,
13,
1
] | [
"Co",
"Os",
"Al",
"Al",
"H"
] | System
1.0
3.1155845 0.0 1.9077452926990535e-16
6.675429735636874e-16 4.15107003 2.5417973126380035e-16
0.0 0.0 4.15107003
Al Co H Os
2 1 1 1
direct
0.0 0.0 0.5 Al
0.0 0.5 0.0 Al
0.5 0.0 0.0 Co
0.0 0.0 0.0 H
0.5 0.5 0.5 Os
|
agm002057083 | NbCoRu | 194 | 0.213 | [
[
-2.13078451,
-3.69062704,
0
],
[
-2.13078452,
3.69062704,
0
],
[
0,
0,
-5.34502033
]
] | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.66666667,
0.33333334,
0.75
],
[
0.33333333,
0.66666666,
0.25
],
[
0.66666667,
0.33333334,
0.25
],
[
0.33333333,
0.66666666,
0.75
]
] | [
44,
44,
41,
41,
27,
27
] | [
"Ru",
"Ru",
"Nb",
"Nb",
"Co",
"Co"
] | System
1.0
4.26156903 0.0 2.6094584359674956e-16
-2.130784514999999 3.6906270399610097 2.6094584359674956e-16
0.0 0.0 5.34502033
Nb Co Ru
2 2 2
direct
0.6666666666666666 0.3333333333333333 0.75 Nb
0.3333333333333333 0.6666666666666666 0.25 Nb
0.6666666666666666 0.3333333333333333 0.25 Co
0.3333333333333333 0.66666666... |
agm001225112 | Ti2NbSi | 123 | 2.561 | [
[
3.52491197,
0,
0
],
[
0,
4.24046212,
0
],
[
0,
0,
4.24046212
]
] | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | [
41,
14,
22,
22
] | [
"Nb",
"Si",
"Ti",
"Ti"
] | System
1.0
3.52491197 0.0 2.1583860806683455e-16
6.819183180267807e-16 4.24046212 2.5965341810817997e-16
0.0 0.0 4.24046212
Ti Nb Si
2 1 1
direct
0.0 0.0 0.5 Ti
0.0 0.5 0.0 Ti
0.5 0.5 0.5 Nb
0.5 0.0 0.0 Si
|
agm003193057 | LiMoN2 | 160 | 42.028 | [
[
3e-8,
1.51128308,
-2.4958958
],
[
0.76159315,
-1.30535528,
-2.4958958
],
[
-4.83844332,
-1.30827059,
-2.49766104
]
] | [
[
0.58579254,
0.58579254,
0.24262238
],
[
0.4131895,
0.4131895,
0.7604315
],
[
0.84312425,
0.84312425,
0.47062725
],
[
0.9965937,
0.9965937,
0.0102189
]
] | [
42,
3,
7,
7
] | [
"Mo",
"Li",
"N",
"N"
] | System
1.0
2.817034030668741 0.0 0.7601260876536267
1.3059632290541971 2.496024995326354 0.7601260856869658
0.0 0.0 5.60003718
Li Mo N
1 1 2
direct
0.4131895 0.4131895 0.7604315 Li
0.58579254 0.58579254 0.24262238 Mo
0.84312425 0.84312425 0.47062725 N
0.9965937 0.9965937 0.0102189 N
|
agm001181755 | Ni4MoPd | 216 | 0.016 | [
[
-2.34904027,
-1.35621903,
-3.83596669
],
[
-2.34904027,
-4.06865709,
0
],
[
-4.69808053,
0,
0
]
] | [
[
0.87404977,
0.37531708,
0.37531608
],
[
0.37531708,
0.87404977,
0.37531608
],
[
0.37531708,
0.37531708,
0.37531608
],
[
0.37531708,
0.37531708,
0.87404877
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
28,
28,
28,
28,
42,
46
] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Mo",
"Pd"
] | System
1.0
4.068657085955135 0.0 2.3490402685505725
1.3562190296083434 3.8359666878320664 2.3490402678404583
0.0 0.0 4.69808053
Ni Mo Pd
4 1 1
direct
0.87404977 0.37531708 0.37531608 Ni
0.37531708 0.87404977 0.37531608 Ni
0.37531708 0.37531708 0.37531608 Ni
0.37531708 0.37531708 0.87404877 Ni
0.75 0.75 0.75 Mo
0.0 0.... |
agm003191148 | Al2RuAu | 123 | 0.002 | [
[
0,
-3.14432922,
0
],
[
-3.14547786,
0,
0
],
[
0,
0,
-5.96910326
]
] | [
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.02223676
],
[
0,
0,
0.47776324
]
] | [
44,
79,
13,
13
] | [
"Ru",
"Au",
"Al",
"Al"
] | System
1.0
3.14432922 0.0 1.925346357369247e-16
5.058314190722396e-16 3.14547786 1.9260496965189334e-16
0.0 0.0 5.96910326
Al Ru Au
2 1 1
direct
0.0 0.0 0.02223676 Al
0.0 0.0 0.47776324 Al
0.5 0.5 0.25 Ru
0.5 0.5 0.75 Au
|
agm003158525 | AlZnAg | 44 | 0.059 | [
[
-1.01158135,
1.67715311,
2.42551345
],
[
-1.52716544,
2.5319536,
-2.38767899
],
[
-4.80343873,
-0.02703844,
0.01891725
]
] | [
[
0.66742038,
0.66742038,
0.66515924
],
[
0.33306496,
0.33306496,
0.33387008
],
[
0.9995969,
0.9995969,
0.0008062
]
] | [
30,
13,
47
] | [
"Zn",
"Al",
"Ag"
] | System
1.0
2.9488608620993824 0.0 1.0116691551121293
-0.5158060166778579 3.4521795125058476 1.503474327127615
0.0 0.0 4.80355208
Al Zn Ag
1 1 1
direct
0.33306496 0.33306496 0.33387008 Al
0.66742038 0.66742038 0.66515924 Zn
0.9995969 0.9995969 0.0008062 Ag
|
agm002491592 | La3ScH | 221 | 7.895 | [
[
5.15264013,
0,
0
],
[
0,
5.15264013,
0
],
[
0,
0,
5.15264013
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] | [
21,
1,
57,
57,
57
] | [
"Sc",
"H",
"La",
"La",
"La"
] | System
1.0
5.15264013 0.0 3.155082121181351e-16
8.286077298685768e-16 5.15264013 3.155082121181351e-16
0.0 0.0 5.15264013
La Sc H
3 1 1
direct
0.0 0.5 0.0 La
0.0 0.0 0.5 La
0.5 0.0 0.0 La
0.5 0.5 0.5 Sc
0.0 0.0 0.0 H
|
agm001946029 | MoH2Rh | 166 | 6.128 | [
[
-1.4407071,
-2.49537789,
0
],
[
-2.8814142,
0,
0
],
[
-1.4407071,
-0.83179263,
-4.71044105
]
] | [
[
0.75213594,
0.75213594,
0.74359118
],
[
0.24786406,
0.24786406,
0.25640882
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
1,
1,
42,
45
] | [
"H",
"H",
"Mo",
"Rh"
] | System
1.0
2.7589858738542143 0.0 0.8309901817748834
1.2543482867731564 2.457359045730037 0.8309901851403839
0.0 0.0 4.99557512
Mo H Rh
1 2 1
direct
0.5 0.5 0.5 Mo
0.75213594 0.75213594 0.74359118 H
0.24786406 0.24786406 0.25640882 H
0.0 0.0 0.0 Rh
|
agm003439889 | Zr3Al2Hg | 123 | 1.058 | [
[
3.05130742,
0,
0
],
[
0,
3.05130742,
0
],
[
0,
0,
12.90731167
]
] | [
[
0,
0,
0
],
[
0,
0,
0.6825368
],
[
0,
0,
0.3174632
],
[
0.5,
0.5,
0.83860015
],
[
0.5,
0.5,
0.16139985
],
[
0.5,
0.5,
0.5
]
] | [
40,
40,
40,
13,
13,
80
] | [
"Zr",
"Zr",
"Zr",
"Al",
"Al",
"Hg"
] | System
1.0
3.05130742 0.0 1.8683869325587844e-16
4.906876573228381e-16 3.05130742 1.8683869325587844e-16
0.0 0.0 12.90731167
Zr Al Hg
3 2 1
direct
0.0 0.0 0.0 Zr
0.0 0.0 0.6825368 Zr
0.0 0.0 0.3174632 Zr
0.5 0.5 0.83860015 Al
0.5 0.5 0.16139985 Al
0.5 0.5 0.5 Hg
|
agm001617163 | Li2CoPdN | 123 | 0 | [
[
0,
0,
3.47016919
],
[
4.03130289,
0,
0
],
[
0,
4.03130289,
0
]
] | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
3,
3,
27,
46,
7
] | [
"Li",
"Li",
"Co",
"Pd",
"N"
] | System
1.0
3.47016919 0.0 2.1248657955166316e-16
6.482829485115882e-16 4.03130289 2.468461090315987e-16
0.0 0.0 4.03130289
Li Co Pd N
2 1 1 1
direct
0.0 0.0 0.5 Li
0.0 0.5 0.0 Li
0.5 0.0 0.0 Co
0.5 0.5 0.5 Pd
0.0 0.0 0.0 N
|
agm003203953 | MoOs5 | 189 | 1.312 | [
[
0,
0,
-4.37549486
],
[
-2.39741254,
-4.15244034,
0
],
[
-2.39741255,
4.15244034,
0
]
] | [
[
0.5,
0.66666667,
0.66666667
],
[
0,
0.00488854,
0.00488854
],
[
0,
0.32844479,
0.66666666
],
[
0,
0.66666667,
0.3284448
],
[
0.5,
3.80887353e-18,
0.33333333
],
[
0.5,
0.33333333,
1.225086902e-16
]
] | [
42,
76,
76,
76,
76,
76
] | [
"Mo",
"Os",
"Os",
"Os",
"Os",
"Os"
] | System
1.0
4.37549486 0.0 2.679217887492348e-16
6.677633349532954e-16 4.152440332132442 -2.3974125493484255
0.0 0.0 4.7948251
Mo Os
1 5
direct
0.5 0.6666666666666666 0.6666666666666666 Mo
0.0 0.00488854 0.00488854 Os
0.0 0.32844479 0.6666666666666666 Os
0.0 0.6666666666666666 0.3284448 Os
0.5 0.0 0.3333333333333333 O... |
agm002925286 | Na(HPd)2 | 139 | 0.709 | [
[
3.84999348,
0,
0
],
[
0,
3.84999348,
0
],
[
-1.92499674,
-1.92499674,
4.78733591
]
] | [
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.73947161,
0.73947161,
0.47894323
],
[
0.26052839,
0.26052839,
0.52105677
]
] | [
11,
46,
46,
1,
1
] | [
"Na",
"Pd",
"Pd",
"H",
"H"
] | System
1.0
3.60714344105235 0.0 -1.3457213648135056
-0.5020498966315552 3.5720343931181895 -1.3457213648135056
0.0 0.0 5.50725068
Na H Pd
1 2 2
direct
0.0 0.0 0.0 Na
0.73947161 0.73947161 0.47894323 H
0.26052839 0.26052839 0.52105677 H
0.25 0.75 0.5 Pd
0.75 0.25 0.5 Pd
|
agm003160481 | Al2Ag | 164 | 0.193 | [
[
-1.47900204,
-2.56170669,
0
],
[
-1.47900205,
2.56170669,
0
],
[
0,
0,
-6.68484308
]
] | [
[
0.33333333,
0.66666666,
0.33212433
],
[
0.66666667,
0.33333334,
0.66787567
],
[
0,
0,
0
]
] | [
13,
13,
47
] | [
"Al",
"Al",
"Ag"
] | System
1.0
2.95800409 0.0 1.8112551203416397e-16
-1.4790020531297157 2.5617066932915833 1.8112551264648737e-16
0.0 0.0 6.68484308
Al Ag
2 1
direct
0.3333333333333333 0.6666666666666666 0.33212433 Al
0.6666666666666666 0.3333333333333333 0.66787567 Al
0.0 0.0 0.0 Ag
|
agm002184144 | Sc3Nb | 139 | 6.181 | [
[
-0.00089112,
4.44559421,
-0.00048462
],
[
4.44559421,
-0.00089112,
-0.00048462
],
[
-2.22183121,
-2.22183121,
-4.43884331
]
] | [
[
0.24995587,
0.75004357,
0.49999998
],
[
0.75004357,
0.24995587,
0.49999998
],
[
0.49999976,
0.49999976,
1e-7
],
[
0.99999979,
0.99999979,
0.99999993
]
] | [
21,
21,
21,
41
] | [
"Sc",
"Sc",
"Sc",
"Nb"
] | System
1.0
4.058006373198296 0.0 -1.8154595071248911
-0.8141475882730255 3.975497381388548 -1.8154595071248911
0.0 0.0 5.43841868
Sc Nb
3 1
direct
0.24995587 0.75004357 0.49999998 Sc
0.75004357 0.24995587 0.49999998 Sc
0.49999976 0.49999976 1e-07 Sc
0.99999979 0.99999979 0.99999993 Nb
|
agm001181848 | TaNi4Pd | 216 | 0 | [
[
-2.36393153,
-1.3648165,
-3.86028402
],
[
-2.36393153,
-4.09444951,
0
],
[
-4.72786306,
0,
0
]
] | [
[
0.87550069,
0.37483344,
0.37483244
],
[
0.37483344,
0.87550069,
0.37483244
],
[
0.37483344,
0.37483344,
0.37483244
],
[
0.37483344,
0.37483344,
0.87549969
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
]
] | [
28,
28,
28,
28,
46,
73
] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Pd",
"Ta"
] | System
1.0
4.094449514336279 0.0 2.363931532143849
1.3648165014780882 3.860284023584496 2.363931532143849
0.0 0.0 4.72786306
Ta Ni Pd
1 4 1
direct
0.75 0.75 0.75 Ta
0.87550069 0.37483344 0.37483244 Ni
0.37483344 0.87550069 0.37483244 Ni
0.37483344 0.37483344 0.37483244 Ni
0.37483344 0.37483344 0.87549969 Ni
0.0 0.0 0... |
agm003190844 | ReTc | 59 | 11.596 | [
[
0,
0,
2.76521428
],
[
4.45532035,
0,
0
],
[
0,
4.79238254,
0
]
] | [
[
0,
0,
0.00119798
],
[
0.5,
0.5,
0.83213535
],
[
0,
0.5,
0.33532612
],
[
0.5,
0,
0.49800721
]
] | [
75,
75,
43,
43
] | [
"Re",
"Re",
"Tc",
"Tc"
] | System
1.0
2.76521428 0.0 1.6932054084792764e-16
7.164701566400239e-16 4.45532035 2.728096902901783e-16
0.0 0.0 4.79238254
Re Tc
2 2
direct
0.0 0.0 0.00119798 Re
0.5 0.5 0.83213535 Re
0.0 0.5 0.33532612 Tc
0.5 0.0 0.49800721 Tc
|
agm002432292 | Ti3ZnC | 221 | 0.059 | [
[
4.16897934,
0,
0
],
[
0,
4.16897934,
0
],
[
0,
0,
4.16897934
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] | [
30,
6,
22,
22,
22
] | [
"Zn",
"C",
"Ti",
"Ti",
"Ti"
] | System
1.0
4.16897934 0.0 2.5527636022212227e-16
6.704230102687955e-16 4.16897934 2.5527636022212227e-16
0.0 0.0 4.16897934
Ti Zn C
3 1 1
direct
0.0 0.5 0.0 Ti
0.0 0.0 0.5 Ti
0.5 0.0 0.0 Ti
0.5 0.5 0.5 Zn
0.0 0.0 0.0 C
|
agm005119872 | LiMoRh2 | 160 | 2.354 | [
[
-1.3832021,
-2.3998235,
0.00129178
],
[
-2.76990917,
0.00202359,
0.00129178
],
[
-1.38045907,
-0.79700842,
-8.72383886
]
] | [
[
0.33342463,
0.33342463,
0.0007315
],
[
0.49891631,
0.49891631,
0.49999049
],
[
0.91596691,
0.91596691,
0.25358066
],
[
0.75169214,
0.75169214,
0.74569835
]
] | [
3,
42,
45,
45
] | [
"Li",
"Mo",
"Rh",
"Rh"
] | System
1.0
2.7363742884577142 0.0 0.42971889058986207
1.3308966124987383 2.390911636634185 0.4297188896346871
0.0 0.0 8.86827233
Li Mo Rh
1 1 2
direct
0.33342463 0.33342463 0.0007315 Li
0.49891631 0.49891631 0.49999049 Mo
0.91596691 0.91596691 0.25358066 Rh
0.75169214 0.75169214 0.74569835 Rh
|
agm002358498 | TiRh2Au | 123 | 0.016 | [
[
3.78640195,
0,
0
],
[
0,
4.00013057,
0
],
[
0,
0,
4.00013057
]
] | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | [
45,
45,
79,
22
] | [
"Rh",
"Rh",
"Au",
"Ti"
] | System
1.0
3.78640195 0.0 2.318502514176398e-16
6.432700571280913e-16 4.00013057 2.4493735493609884e-16
0.0 0.0 4.00013057
Ti Rh Au
1 2 1
direct
0.0 0.0 0.0 Ti
0.5 0.0 0.5 Rh
0.5 0.5 0.0 Rh
0.0 0.5 0.5 Au
|
agm001829154 | V3Re | 123 | 1.622 | [
[
0,
-3.02136143,
0
],
[
-4.25964312,
0,
0
],
[
0,
0,
-4.26139102
]
] | [
[
0,
0.5,
0.41666484
],
[
0,
0,
0.91666927
],
[
0.5,
0,
0.41666856
],
[
0.5,
0.5,
0.91666333
]
] | [
75,
23,
23,
23
] | [
"Re",
"V",
"V",
"V"
] | System
1.0
3.02136143 0.0 1.8500503021583849e-16
6.850028580811254e-16 4.25964312 2.6082791562090223e-16
0.0 0.0 4.26139102
V Re
3 1
direct
0.0 0.0 0.91666927 V
0.5 0.0 0.41666856 V
0.5 0.5 0.91666333 V
0.0 0.5 0.41666484 Re
|
agm003269630 | HfTaB4 | 191 | 1.101 | [
[
-1.56308559,
-2.70734366,
0
],
[
-1.56308559,
2.70734366,
0
],
[
0,
0,
-6.7893522
]
] | [
[
0.33333333,
0.66666666,
0.25562976
],
[
0.33333333,
0.66666666,
0.74437024
],
[
0.66666667,
0.33333334,
0.25562976
],
[
0.66666667,
0.33333334,
0.74437024
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | [
5,
5,
5,
5,
72,
73
] | [
"B",
"B",
"B",
"B",
"Hf",
"Ta"
] | System
1.0
3.12617118 0.0 1.9142277645868522e-16
-1.563085591417562 2.707343657640345 1.9142277645868522e-16
0.0 0.0 6.7893522
Hf Ta B
1 1 4
direct
0.0 0.0 0.0 Hf
0.0 0.0 0.5 Ta
0.3333333333333333 0.6666666666666666 0.25562976 B
0.3333333333333333 0.6666666666666666 0.74437024 B
0.6666666666666666 0.3333333333333333 ... |
agm003165825 | ZrSc3 | 123 | 4.477 | [
[
0.01802525,
-3.22277362,
0
],
[
3.22293314,
0.01966021,
0
],
[
0,
0,
9.22896557
]
] | [
[
0,
0,
0.00897554
],
[
0,
0,
0.49102446
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] | [
21,
21,
21,
40
] | [
"Sc",
"Sc",
"Sc",
"Zr"
] | System
1.0
3.22282403 0.0 1.9734105662773367e-16
-0.0016340422317098354 3.2229926857741384 1.9735140917945027e-16
0.0 0.0 9.22896557
Zr Sc
1 3
direct
0.5 0.5 0.25 Zr
0.0 0.0 0.00897554 Sc
0.0 0.0 0.49102446 Sc
0.5 0.5 0.75 Sc
|
agm002194157 | Zr | 194 | 15.347 | [
[
-1.6092478,
-2.78729895,
0
],
[
-1.6092478,
2.78729895,
0
],
[
0,
0,
-10.42950279
]
] | [
[
0,
0,
0
],
[
0.33333333,
0.66666666,
0.25
],
[
0,
0,
0.5
],
[
0.66666667,
0.33333334,
0.75
]
] | [
40,
40,
40,
40
] | [
"Zr",
"Zr",
"Zr",
"Zr"
] | System
1.0
3.2184956 0.0 1.97076016730492e-16
-1.6092477985405742 2.7872989524110388 1.97076016730492e-16
0.0 0.0 10.42950279
Zr
4
direct
0.0 0.0 0.0 Zr
0.3333333333333333 0.6666666666666666 0.25 Zr
0.0 0.0 0.5 Zr
0.6666666666666666 0.3333333333333333 0.75 Zr
|
agm001907151 | Sc2Tc | 139 | 3.46 | [
[
-0.00068737,
3.29986762,
-0.00065644
],
[
3.29986762,
-0.00068737,
-0.00065644
],
[
-1.64863425,
-1.64863425,
-5.54056187
]
] | [
[
0.86468163,
0.86468163,
0.72919538
],
[
0.13531837,
0.13531837,
0.27080462
],
[
0.5,
0.5,
2.817947751e-21
]
] | [
21,
21,
43
] | [
"Sc",
"Sc",
"Tc"
] | System
1.0
3.1735595376239685 0.0 -0.904238405866154
-0.25907285328552565 3.1629671821779235 -0.904238405866154
0.0 0.0 6.01114096
Sc Tc
2 1
direct
0.86468163 0.86468163 0.72919538 Sc
0.13531837 0.13531837 0.27080462 Sc
0.5 0.5 0.0 Tc
|
agm002342386 | LiZnNiGe | 216 | 0.152 | [
[
-2.08459607,
-1.2035421,
-3.40413113
],
[
-2.08459607,
-3.61062631,
0
],
[
-4.16919215,
0,
0
]
] | [
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
]
] | [
28,
32,
30,
3
] | [
"Ni",
"Ge",
"Zn",
"Li"
] | System
1.0
3.6106263068622386 0.0 2.0845960693698267
1.2035420994980448 3.404131129255863 2.084596068739654
0.0 0.0 4.16919215
Li Zn Ni Ge
1 1 1 1
direct
0.25 0.25 0.25 Li
0.5 0.5 0.5 Zn
0.75 0.75 0.75 Ni
0.0 0.0 0.0 Ge
|
agm003180563 | ZrSc2In | 123 | 1.822 | [
[
4.45717611,
0,
0
],
[
0,
4.50448843,
0
],
[
0,
0,
4.50448843
]
] | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | [
21,
21,
40,
49
] | [
"Sc",
"Sc",
"Zr",
"In"
] | System
1.0
4.45717611 0.0 2.7292332281737753e-16
7.243769869489352e-16 4.50448843 2.758203668797893e-16
0.0 0.0 4.50448843
Zr Sc In
1 2 1
direct
0.5 0.5 0.0 Zr
0.0 0.0 0.0 Sc
0.0 0.5 0.5 Sc
0.5 0.0 0.5 In
|
agm003272178 | MoW | 221 | 0.468 | [
[
3.17544026,
0,
0
],
[
0,
3.17544026,
0
],
[
0,
0,
3.17544026
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
42,
74
] | [
"Mo",
"W"
] | System
1.0
3.17544026 0.0 1.9443963751463194e-16
5.106497404801066e-16 3.17544026 1.9443963751463194e-16
0.0 0.0 3.17544026
Mo W
1 1
direct
0.5 0.5 0.5 Mo
0.0 0.0 0.0 W
|
agm003163653 | Zr2AlHg | 123 | 1.01 | [
[
0,
0,
4.30407438
],
[
4.35939037,
0,
0
],
[
0,
4.35931939,
0
]
] | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
80,
40,
40,
13
] | [
"Hg",
"Zr",
"Zr",
"Al"
] | System
1.0
4.30407438 0.0 2.635485456379565e-16
7.010434392779212e-16 4.35939037 2.669356731427148e-16
0.0 0.0 4.35931939
Zr Al Hg
2 1 1
direct
0.0 0.0 0.0 Zr
0.0 0.5 0.5 Zr
0.5 0.5 0.0 Al
0.5 0.0 0.5 Hg
|
agm003195553 | Zr2Co3Mo | 166 | 3.69 | [
[
-2.31535654,
-1.3936808,
-4.14659167
],
[
-2.31535679,
-4.3745356,
0.00115909
],
[
-4.94948847,
0.00161283,
0.00115909
]
] | [
[
0.37258822,
0.37258822,
0.37258822
],
[
0.62741178,
0.62741178,
0.62741178
],
[
1,
0.5,
2.500326723e-17
],
[
1,
1,
0.5
],
[
0.5,
1,
1
],
[
0,
0,
0
]
] | [
40,
40,
27,
27,
27,
42
] | [
"Zr",
"Zr",
"Co",
"Co",
"Co",
"Mo"
] | System
1.0
4.375290525248296 0.0 2.3139311460081413
1.3938499668081383 4.147329733187738 2.313931400774346
0.0 0.0 4.94948887
Zr Co Mo
2 3 1
direct
0.37258822 0.37258822 0.37258822 Zr
0.62741178 0.62741178 0.62741178 Zr
0.0 0.5 0.0 Co
0.0 0.0 0.5 Co
0.5 0.0 0.0 Co
0.0 0.0 0.0 Mo
|
agm003192975 | ZnSiRu2 | 123 | 0.61 | [
[
0,
-2.94517747,
0
],
[
-2.94565627,
0,
0
],
[
0,
0,
-6.11749884
]
] | [
[
0,
0,
0.97837263
],
[
0,
0,
0.52162737
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] | [
44,
44,
30,
14
] | [
"Ru",
"Ru",
"Zn",
"Si"
] | System
1.0
2.94517747 0.0 1.8034010807782e-16
4.736976565948998e-16 2.94565627 1.8036942612219158e-16
0.0 0.0 6.11749884
Zn Si Ru
1 1 2
direct
0.5 0.5 0.25 Zn
0.5 0.5 0.75 Si
0.0 0.0 0.97837263 Ru
0.0 0.0 0.52162737 Ru
|
agm002632970 | AlZnRh2 | 225 | 0 | [
[
-3.00979311,
-3.00979311,
0
],
[
-3.00979311,
0,
-3.00979311
],
[
0,
-3.00979311,
-3.00979311
]
] | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
30,
45,
45,
13
] | [
"Zn",
"Rh",
"Rh",
"Al"
] | System
1.0
3.686228678800522 0.0 2.1282451200000003
1.2287428929335074 3.4754097277122358 2.1282451200000003
0.0 0.0 4.25649024
Al Zn Rh
1 1 2
direct
0.0 0.0 0.0 Al
0.5 0.5 0.5 Zn
0.75 0.75 0.75 Rh
0.25 0.25 0.25 Rh
|
agm001618521 | V2NiHRh | 123 | 2.521 | [
[
0,
0,
3.74283927
],
[
3.76918031,
0,
0
],
[
0,
3.76918031,
0
]
] | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | [
28,
45,
1,
23,
23
] | [
"Ni",
"Rh",
"H",
"V",
"V"
] | System
1.0
3.74283927 0.0 2.291828065864258e-16
6.061304227226206e-16 3.76918031 2.3079573010253644e-16
0.0 0.0 3.76918031
V Ni H Rh
2 1 1 1
direct
0.0 0.0 0.5 V
0.0 0.5 0.0 V
0.5 0.0 0.0 Ni
0.0 0.0 0.0 H
0.5 0.5 0.5 Rh
|
agm001398768 | HfZrMoRh | 216 | 0.12 | [
[
-2.33039446,
-1.34545387,
-3.80551822
],
[
-2.33039446,
-4.03636161,
0
],
[
-4.66078893,
0,
0
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
45,
42,
72,
40
] | [
"Rh",
"Mo",
"Hf",
"Zr"
] | System
1.0
4.036361607210498 0.0 2.3303944585910443
1.3454538693413192 3.8055182182768994 2.3303944585910443
0.0 0.0 4.66078893
Hf Zr Mo Rh
1 1 1 1
direct
0.25 0.25 0.25 Hf
0.75 0.75 0.75 Zr
0.0 0.0 0.0 Mo
0.5 0.5 0.5 Rh
|
agm003297369 | V4Zn | 139 | 11.586 | [
[
0,
-3.05392121,
0
],
[
-3.05563776,
0,
0
],
[
1.52781888,
1.5269606,
-7.30206291
]
] | [
[
0.39622329,
0.39622329,
0.79244659
],
[
0.79938061,
0.79938161,
0.59876223
],
[
0.20061939,
0.20061839,
0.40123777
],
[
0.60377671,
0.60377671,
0.20755341
],
[
0,
0,
0
]
] | [
23,
23,
23,
23,
30
] | [
"V",
"V",
"V",
"V",
"Zn"
] | System
1.0
2.9918923640401474 0.0 -0.6123845514757226
-0.125484639869963 2.990872283887767 -0.6130731660792973
0.0 0.0 7.61485141
V Zn
4 1
direct
0.39622329 0.39622329 0.79244659 V
0.79938061 0.79938161 0.59876223 V
0.20061939 0.20061839 0.40123777 V
0.60377671 0.60377671 0.20755341 V
0.0 0.0 0.0 Zn
|
agm002413087 | Sc3BPb | 221 | 0 | [
[
4.68545992,
0,
0
],
[
0,
4.68545992,
0
],
[
0,
0,
4.68545992
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
]
] | [
82,
21,
21,
21,
5
] | [
"Pb",
"Sc",
"Sc",
"Sc",
"B"
] | System
1.0
4.68545992 0.0 2.8690167467806067e-16
7.53479422150408e-16 4.68545992 2.8690167467806067e-16
0.0 0.0 4.68545992
Sc B Pb
3 1 1
direct
0.0 0.5 0.0 Sc
0.0 0.0 0.5 Sc
0.5 0.0 0.0 Sc
0.0 0.0 0.0 B
0.5 0.5 0.5 Pb
|
agm001623764 | Ni2GeHRu | 123 | 0.618 | [
[
3.66935816,
0,
0
],
[
0,
3.66935816,
0
],
[
0,
0,
3.86677101
]
] | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
44,
32,
1,
28,
28
] | [
"Ru",
"Ge",
"H",
"Ni",
"Ni"
] | System
1.0
3.66935816 0.0 2.246833862784611e-16
5.900777966871786e-16 3.66935816 2.246833862784611e-16
0.0 0.0 3.86677101
Ni Ge H Ru
2 1 1 1
direct
0.0 0.5 0.0 Ni
0.5 0.0 0.0 Ni
0.5 0.5 0.5 Ge
0.0 0.0 0.0 H
0.0 0.0 0.5 Ru
|
agm002695053 | LiNbRh2 | 225 | 0 | [
[
-3.07519598,
-3.07519598,
0
],
[
-3.07519598,
0,
-3.07519598
],
[
0,
-3.07519598,
-3.07519598
]
] | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
41,
45,
45,
3
] | [
"Nb",
"Rh",
"Rh",
"Li"
] | System
1.0
3.766330503408506 0.0 2.1744919300000003
1.2554435011361689 3.550930452199864 2.1744919300000003
0.0 0.0 4.34898386
Li Nb Rh
1 1 2
direct
0.0 0.0 0.0 Li
0.5 0.5 0.5 Nb
0.75 0.75 0.75 Rh
0.25 0.25 0.25 Rh
|
agm002360812 | ZrZnAg | 194 | 2.187 | [
[
2.328336845,
0.000021305,
-4.03217216
],
[
-2.328336845,
0.000021305,
-4.03217216
],
[
0,
5.77588962,
0.00000384
]
] | [
[
0.16656006,
0.66656006,
0.74998855
],
[
0.83343988,
0.33343988,
0.250009305
],
[
0.166720765,
0.666720765,
0.249998235
],
[
0.83327915,
0.33327915,
0.75000844
],
[
0.500000055,
5.5e-8,
0.499997505
],
[
0.50000009,
9e-8,
0.... | [
47,
47,
30,
30,
40,
40
] | [
"Ag",
"Ag",
"Zn",
"Zn",
"Zr",
"Zr"
] | System
1.0
4.656131959962751 0.0 1.8624274452923926e-05
2.327524214746741 4.032641300482122 1.8624274452923926e-05
0.0 0.0 5.77588962
Zr Zn Ag
2 2 2
direct
0.50000006 6e-08 0.4999975 Zr
0.50000009 9e-08 0.99999747 Zr
0.16672077 0.6666666666666666 0.24999824 Zn
0.83327915 0.33327915 0.75000844 Zn
0.16656006 0.66656006... |
agm002358386 | TiCo2Ge | 139 | 0.323 | [
[
0.00000358,
1.84880373,
-3.3633405
],
[
3.83829569,
0.00019657,
0.00010397
],
[
1.91895383,
-2.00174563,
-3.2901496
]
] | [
[
0.25000052,
0.74999992,
0.49999935
],
[
0.99998839,
0.99997136,
0.00002331
],
[
0.50001244,
0.50002886,
0.99997576
],
[
0.75000065,
0.24999986,
0.49999958
]
] | [
32,
27,
27,
22
] | [
"Ge",
"Co",
"Co",
"Ti"
] | System
1.0
3.4351572330670956 0.0 1.7116744213051047
-0.852853816499646 3.3279955988247885 1.71160729798728
0.0 0.0 4.30284252
Ti Co Ge
1 2 1
direct
0.75000065 0.24999986 0.49999958 Ti
0.99998839 0.99997136 2.331e-05 Co
0.50001244 0.50002886 0.99997576 Co
0.25000052 0.74999992 0.49999935 Ge
|
agm003189790 | Ta2TcOs | 123 | 7.418 | [
[
3.18485936,
0,
0
],
[
0,
3.18485936,
0
],
[
0,
0,
6.37353558
]
] | [
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.00496499
],
[
0,
0,
0.49503501
]
] | [
76,
43,
73,
73
] | [
"Os",
"Tc",
"Ta",
"Ta"
] | System
1.0
3.18485936 0.0 1.950163910479244e-16
5.121644472850636e-16 3.18485936 1.950163910479244e-16
0.0 0.0 6.37353558
Ta Tc Os
2 1 1
direct
0.0 0.0 0.00496499 Ta
0.0 0.0 0.49503501 Ta
0.5 0.5 0.25 Tc
0.5 0.5 0.75 Os
|
agm003299698 | SnRh7 | 225 | 0.543 | [
[
-2.75553557,
-1.5909092,
-4.49977075
],
[
-2.75553557,
-4.77272761,
0
],
[
-5.51107114,
0,
0
]
] | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
1,
0.5
],
[
0.5,
0.5,
1
],
[
0,
0,
0.5
],
[
0,
0.5,
1
],
[
0.5,
1,
1
],
[
0.5,
0.5,
0.5
]
] | [
50,
45,
45,
45,
45,
45,
45,
45
] | [
"Sn",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | System
1.0
4.772727610746062 0.0 2.7555355675010054
1.5909091982917722 4.499770744759815 2.7555355700000006
0.0 0.0 5.51107114
Sn Rh
1 7
direct
0.0 0.0 0.0 Sn
0.0 0.5 0.5 Rh
0.5 0.0 0.5 Rh
0.5 0.5 0.0 Rh
0.0 0.0 0.5 Rh
0.0 0.5 0.0 Rh
0.5 0.0 0.0 Rh
0.5 0.5 0.5 Rh
|
agm002194207 | Zr2ReOs | 225 | 0.028 | [
[
-2.32759484,
-1.34383751,
-3.80094645
],
[
-2.32759484,
-4.03151252,
0
],
[
-4.65518967,
0,
0
]
] | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
75,
76,
40,
40
] | [
"Re",
"Os",
"Zr",
"Zr"
] | System
1.0
4.031512512029931 0.0 2.3275948378145266
1.3438375116362165 3.8009464553749925 2.327594840703632
0.0 0.0 4.65518967
Zr Re Os
2 1 1
direct
0.0 0.0 0.0 Zr
0.5 0.5 0.5 Zr
0.25 0.25 0.25 Re
0.75 0.75 0.75 Os
|
agm003204439 | Cr4RuRh | 216 | 6.13 | [
[
-2.36163143,
-1.36348854,
-3.85652798
],
[
-2.36163143,
-4.09046563,
0
],
[
-4.72326287,
0,
0
]
] | [
[
0.37507893,
0.37507893,
0.87476321
],
[
0.37507893,
0.37507893,
0.37507893
],
[
0.37507893,
0.87476321,
0.37507893
],
[
0.87476321,
0.37507893,
0.37507893
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
24,
24,
24,
24,
45,
44
] | [
"Cr",
"Cr",
"Cr",
"Cr",
"Rh",
"Ru"
] | System
1.0
4.090465626335908 0.0 2.3616314285721582
1.3634885395014809 3.856527978150264 2.361631427858237
0.0 0.0 4.72326287
Cr Ru Rh
4 1 1
direct
0.37507893 0.37507893 0.87476321 Cr
0.37507893 0.37507893 0.37507893 Cr
0.37507893 0.87476321 0.37507893 Cr
0.87476321 0.37507893 0.37507893 Cr
0.0 0.0 0.0 Ru
0.75 0.75 0... |
agm001216981 | NbTc2Mo | 123 | 11.795 | [
[
3.15254044,
0,
0
],
[
0,
4.47311493,
0
],
[
0,
0,
4.47311493
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
42,
43,
43,
41
] | [
"Mo",
"Tc",
"Tc",
"Nb"
] | System
1.0
3.15254044 0.0 1.9303742795142942e-16
7.193317433539723e-16 4.47311493 2.738992940621369e-16
0.0 0.0 4.47311493
Nb Tc Mo
1 2 1
direct
0.5 0.0 0.0 Nb
0.0 0.0 0.5 Tc
0.0 0.5 0.0 Tc
0.5 0.5 0.5 Mo
|
agm001187912 | TaNbZn4 | 216 | 0.013 | [
[
-2.51811117,
-1.45383216,
-4.11205832
],
[
-2.51811117,
-4.36149648,
0
],
[
-5.03622234,
0,
0
]
] | [
[
0,
0,
0
],
[
0.87501762,
0.37499446,
0.37499346
],
[
0.37499446,
0.87501762,
0.37499346
],
[
0.37499446,
0.37499446,
0.37499346
],
[
0.37499446,
0.37499446,
0.87501662
],
[
0.75,
0.75,
0.75
]
] | [
41,
30,
30,
30,
30,
73
] | [
"Nb",
"Zn",
"Zn",
"Zn",
"Zn",
"Ta"
] | System
1.0
4.361496485107217 0.0 2.518111170761225
1.4538321602374291 4.112058320573115 2.5181111722836746
0.0 0.0 5.03622234
Ta Nb Zn
1 1 4
direct
0.75 0.75 0.75 Ta
0.0 0.0 0.0 Nb
0.87501762 0.37499446 0.37499346 Zn
0.37499446 0.87501762 0.37499346 Zn
0.37499446 0.37499446 0.37499346 Zn
0.37499446 0.37499446 0.87501... |
agm001192185 | ScS | 225 | 6.113 | [
[
-1.84545405,
-1.06547339,
-3.01361384
],
[
-1.84545405,
-3.19642017,
0
],
[
-3.6909081,
0,
0
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
21,
16
] | [
"Sc",
"S"
] | System
1.0
3.1964201763453857 0.0 1.845454052231522
1.0654733881547362 3.0136138344851253 1.8454540483472834
0.0 0.0 3.6909081
Sc S
1 1
direct
0.5 0.5 0.5 Sc
0.0 0.0 0.0 S
|
agm002367405 | ScAlNi2 | 225 | 0.036 | [
[
5e-8,
2.30692023,
-3.61078705
],
[
1.58907944,
-1.67233699,
-3.61078632
],
[
-2.63231585,
-1.05118614,
-3.21393495
]
] | [
[
0.25,
0.25,
0.25
],
[
0.50001119,
0.50001263,
0.49996498
],
[
0.99998881,
0.99998737,
0.00003502
],
[
0.75,
0.75,
0.75
]
] | [
21,
28,
28,
13
] | [
"Sc",
"Ni",
"Ni",
"Al"
] | System
1.0
3.7108888585834827 0.0 2.142187660457403
1.2371362558585162 3.498601061740045 2.1421827160593296
0.0 0.0 4.28526042
Sc Al Ni
1 1 2
direct
0.25 0.25 0.25 Sc
0.75 0.75 0.75 Al
0.50001119 0.50001263 0.49996498 Ni
0.99998881 0.99998737 3.502e-05 Ni
|
agm001291446 | ZrTiTcRu | 216 | 0.093 | [
[
-2.25659617,
-1.30284641,
-3.68500612
],
[
-2.25659617,
-3.90853922,
0
],
[
-4.51319234,
0,
0
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
44,
43,
40,
22
] | [
"Ru",
"Tc",
"Zr",
"Ti"
] | System
1.0
3.908539228840991 0.0 2.256596172271325
1.3028464084335967 3.6850061143078774 2.256596169317831
0.0 0.0 4.51319234
Zr Ti Tc Ru
1 1 1 1
direct
0.25 0.25 0.25 Zr
0.75 0.75 0.75 Ti
0.0 0.0 0.0 Tc
0.5 0.5 0.5 Ru
|
agm001620445 | ScTi2ZnN | 123 | 0.197 | [
[
4.13566014,
0,
0
],
[
0,
4.13566014,
0
],
[
0,
0,
4.35061595
]
] | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
21,
30,
7,
22,
22
] | [
"Sc",
"Zn",
"N",
"Ti",
"Ti"
] | System
1.0
4.13566014 0.0 2.532361476406147e-16
6.650648742498848e-16 4.13566014 2.532361476406147e-16
0.0 0.0 4.35061595
Sc Ti Zn N
1 2 1 1
direct
0.0 0.0 0.5 Sc
0.0 0.5 0.0 Ti
0.5 0.0 0.0 Ti
0.5 0.5 0.5 Zn
0.0 0.0 0.0 N
|
agm001614832 | Ta2HIrOs | 123 | 7.921 | [
[
0,
0,
3.83219085
],
[
4.16884924,
0,
0
],
[
0,
4.16884924,
0
]
] | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | [
1,
77,
76,
73,
73
] | [
"H",
"Ir",
"Os",
"Ta",
"Ta"
] | System
1.0
3.83219085 0.0 2.346540129087137e-16
6.704020885931232e-16 4.16884924 2.552683938946938e-16
0.0 0.0 4.16884924
Ta H Ir Os
2 1 1 1
direct
0.0 0.0 0.5 Ta
0.0 0.5 0.0 Ta
0.0 0.0 0.0 H
0.5 0.5 0.5 Ir
0.5 0.0 0.0 Os
|
agm003435807 | Ti3ZnMo2 | 123 | 10.87 | [
[
3.22638375,
0,
0
],
[
0,
3.22638375,
0
],
[
0,
0,
9.19448408
]
] | [
[
0,
0,
0
],
[
0,
0,
0.67661727
],
[
0,
0,
0.32338273
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.82744888
],
[
0.5,
0.5,
0.17255112
]
] | [
22,
22,
22,
30,
42,
42
] | [
"Ti",
"Ti",
"Ti",
"Zn",
"Mo",
"Mo"
] | System
1.0
3.22638375 0.0 1.9755902661292673e-16
5.188420784923642e-16 3.22638375 1.9755902661292673e-16
0.0 0.0 9.19448408
Ti Zn Mo
3 1 2
direct
0.0 0.0 0.0 Ti
0.0 0.0 0.67661727 Ti
0.0 0.0 0.32338273 Ti
0.5 0.5 0.5 Zn
0.5 0.5 0.82744888 Mo
0.5 0.5 0.17255112 Mo
|
agm003201812 | Ti2N | 141 | 0.126 | [
[
1.61869289,
-2.44831937,
2.93503567
],
[
1.61869288,
-2.44831937,
-2.93503567
],
[
2.08553915,
4.897352,
0
]
] | [
[
0.48131877,
0.98131877,
0.96263754
],
[
0.73131877,
0.73131877,
0.46263754
],
[
0.01868123,
0.51868123,
0.03736246
],
[
0.26868123,
0.26868123,
0.53736246
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
]
] | [
22,
22,
22,
22,
7,
7
] | [
"Ti",
"Ti",
"Ti",
"Ti",
"N",
"N"
] | System
1.0
3.822272119597746 0.0 -1.61836479429649
-0.6852219112306389 3.7603503920977337 -1.6183647996333879
0.0 0.0 5.32292496
Ti N
4 2
direct
0.48131877 0.98131877 0.96263754 Ti
0.73131877 0.73131877 0.46263754 Ti
0.01868123 0.51868123 0.03736246 Ti
0.26868123 0.26868123 0.53736246 Ti
0.25 0.75 0.5 N
0.5 0.5 0.0 N... |
agm002501595 | KBa3Pt | 221 | 0 | [
[
6.41741741,
0,
0
],
[
0,
6.41741741,
0
],
[
0,
0,
6.41741741
]
] | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
]
] | [
19,
56,
56,
56,
78
] | [
"K",
"Ba",
"Ba",
"Ba",
"Pt"
] | System
1.0
6.41741741 0.0 3.9295348449744987e-16
1.0319994289450176e-15 6.41741741 3.9295348449744987e-16
0.0 0.0 6.41741741
K Ba Pt
1 3 1
direct
0.5 0.5 0.5 K
0.0 0.5 0.0 Ba
0.0 0.0 0.5 Ba
0.5 0.0 0.0 Ba
0.0 0.0 0.0 Pt
|
agm001173960 | NbCu4Rh | 216 | 0.008 | [
[
-2.40415876,
-1.38804171,
-3.92597482
],
[
-2.40415876,
-4.16412513,
0
],
[
-4.80831753,
0,
0
]
] | [
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.8760707,
0.37464343,
0.37464243
],
[
0.37464343,
0.8760707,
0.37464243
],
[
0.37464343,
0.37464343,
0.37464243
],
[
0.37464343,
0.37464343,
0.8760697
]
] | [
41,
45,
29,
29,
29,
29
] | [
"Nb",
"Rh",
"Cu",
"Cu",
"Cu",
"Cu"
] | System
1.0
4.164125123040606 0.0 2.404158757819669
1.388041711406163 3.925974825040081 2.4041587613661157
0.0 0.0 4.80831753
Nb Cu Rh
1 4 1
direct
0.75 0.75 0.75 Nb
0.8760707 0.37464343 0.37464243 Cu
0.37464343 0.8760707 0.37464243 Cu
0.37464343 0.37464343 0.37464243 Cu
0.37464343 0.37464343 0.8760697 Cu
0.0 0.0 0.0 ... |
agm002190807 | Ti3Sn | 139 | 4.239 | [
[
4.04674061,
0,
0
],
[
0,
4.04674061,
0
],
[
-2.0233703,
-2.0233703,
4.40412222
]
] | [
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
]
] | [
50,
22,
22,
22
] | [
"Sn",
"Ti",
"Ti",
"Ti"
] | System
1.0
3.7343797331800577 0.0 -1.5590117296021893
-0.650849069108318 3.6772255140019348 -1.5590117296021893
0.0 0.0 5.25208028
Ti Sn
3 1
direct
0.25 0.75 0.5 Ti
0.75 0.25 0.5 Ti
0.5 0.5 0.0 Ti
0.0 0.0 0.0 Sn
|
End of preview. Expand in Data Studio
ALIGNN-CSP ablation datasets
The exact prepared splits the ablations in https://github.com/crhysc/alignn-csp-ablation were trained and scored on, and the raw inputs one of them was derived from. Every structure is stored in AtomBench's primitive + Niggli scoring basis.
jarvis_supercon3d/{train,val,test}.json + split_meta.json
JARVIS-DFT dft_3d, superconducting-Tc subset ("Supercon-3D"): 847 / 105 / 103
{"dataset":"dft_3d","target_key":"Tc_supercon","seed":123,"max_size":1058,"hash10_ids":"3fd288e327"}
derived by alignn/scripts/atombench/prepare_data.py from the jarvis-tools dft_3d download
alexandria_dsab/{train,val,test}.json + split_meta.json
Alexandria DS-A/DS-B, the AtomBench split: 6603 / 825 / 825
{"dataset":"alexandria_DS-A_DS-B","target_key":"Tc","seed":123,"max_size":8253,"hash10_ids":"5703564835"}
derived by alignn/scripts/atombench/prepare_alex_data.py from raw/DS-A.pk.bz2 + raw/DS-B.pk.bz2 (included)
Record format: material_id, formula, spacegroup, target, lattice_mat (3x3), frac_coords (Nx3), atomic_numbers, elements, target_poscar.
hash10_ids is the first ten hex digits of the SHA of the sorted id list;
preflight.sh in the harness checks the split on disk against it.
Upstream data: JARVIS-DFT (Choudhary et al.) and Alexandria (Schmidt et al.), under their own licences; AtomBench (Campbell et al., 2026) defines the DS-A/DS-B split and the metrics.
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