mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1105040 | [
"Zn",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
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30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 39 | 2 | [
[
0,
0,
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],
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0.8313699960708618
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],
[
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],
[
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... | {
"a": 5.022599697113037,
"b": 5.022599697113037,
"c": 27.338674545288086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ta6Zn7 | hard_negative | false | null | 0 | 0 | -0.138398 | true | [
"metallic"
] | null |
mp-1105044 | [
"Ni",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
41,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39 | 2 | [
[
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],
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[
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],
[
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... | {
"a": 4.858951091766357,
"b": 4.858951091766357,
"c": 26.340471267700195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nb6Ni7 | hard_negative | false | null | 0 | 0.018446 | -0.210786 | true | [
"metallic"
] | null |
mp-1105377 | [
"Co",
"W"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
27,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 39 | 2 | [
[
0,
0,
0
],
[
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0.12013433128595352
],
[
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0.16692332923412323,
0.12013433128595352
],
[
0.33384665846824646,
0.16692332923412323,
0.12013433128595352
],
[
0.8335899710655212,
0.667180001... | {
"a": 4.584990978240967,
"b": 4.584990978240967,
"c": 50.9510383605957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Co7W6 | hard_negative | false | null | 0 | 2.269009 | 2.269009 | true | [
"metallic"
] | null |
mp-1105544 | [
"Co",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
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[
0,
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],
[
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0.989325... | {
"a": 8.368083953857422,
"b": 8.368083953857422,
"c": 12.206180572509766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sm2Co17 | hard_negative | false | null | 0 | 0 | -0.046255 | true | [
"metallic"
] | null |
mp-1105569 | [
"Fe",
"Y"
] | [
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39,
39,
39,
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26,
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26,
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... | 57 | 2 | [
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0.99368... | {
"a": 8.549464225769043,
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"c": 12.327666282653809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Y2Fe17 | hard_negative | false | null | 0 | 0.020232 | -0.002156 | true | [
"metallic"
] | null |
mp-1105572 | [
"Co",
"Ce"
] | [
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0,
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[
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0.9884... | {
"a": 8.359806060791016,
"b": 8.359806060791016,
"c": 12.160229682922363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ce2Co17 | hard_negative | false | null | 0 | 0.011873 | -0.062083 | true | [
"metallic"
] | null |
mp-1105621 | [
"Co",
"Pr"
] | [
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59,
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0.989550... | {
"a": 8.37769603729248,
"b": 8.37769603729248,
"c": 12.191629409790039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Pr2Co17 | hard_negative | false | null | 0 | 0 | -0.001834 | true | [
"metallic"
] | null |
mp-1105643 | [
"Be",
"Hf"
] | [
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4
] | 57 | 2 | [
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0,
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],
[
0.6666666865348816,
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0.17144145... | {
"a": 7.474208831787109,
"b": 7.474208831787109,
"c": 10.895120620727539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Hf2Be17 | hard_negative | false | null | 0 | 0.001903 | -0.226297 | true | [
"metallic"
] | null |
mp-1105734 | [
"Co",
"Ho"
] | [
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67,
67,
67,
67,
67,
67,
67,
67,
67,
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],
[
0.3333333432674408,
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0.6141... | {
"a": 4.924337863922119,
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"c": 35.94254684448242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ho2Co7 | hard_negative | false | null | 0 | 0.045915 | -0.105561 | true | [
"metallic"
] | null |
mp-1105870 | [
"Co",
"Nd"
] | [
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60,
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[
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0.61514... | {
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"b": 4.979014873504639,
"c": 36.446197509765625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd2Co7 | hard_negative | false | null | 0 | 0.03292 | 0.014038 | true | [
"metallic"
] | null |
mp-1105910 | [
"Zn",
"Pu"
] | [
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... | 57 | 2 | [
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[
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0.99654... | {
"a": 8.900215148925781,
"b": 8.900215148925781,
"c": 13.059243202209473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Pu2Zn17 | hard_negative | false | null | 0 | 0 | -0.108672 | true | [
"metallic"
] | null |
mp-1105997 | [
"Ca",
"Ni"
] | [
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0.615260... | {
"a": 4.988539218902588,
"b": 4.988539218902588,
"c": 35.852596282958984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ca2Ni7 | hard_negative | false | null | 0 | 0 | -0.148624 | true | [
"metallic"
] | null |
mp-1106043 | [
"Co",
"Sm"
] | [
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0.282081335... | {
"a": 4.989349365234375,
"b": 4.989349365234375,
"c": 36.25579833984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sm2Co7 | hard_negative | false | null | 0 | 0.040469 | -0.024811 | true | [
"metallic"
] | null |
mp-1106070 | [
"Co",
"Dy"
] | [
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0.989437... | {
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"c": 12.136917114257812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Dy2Co17 | hard_negative | false | null | 0 | 0 | -0.074714 | true | [
"metallic"
] | null |
mp-1106107 | [
"Fe",
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] | [
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0.991556... | {
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"c": 12.347919464111328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Dy2Fe17 | hard_negative | false | null | 0 | 0.021591 | -0.006377 | true | [
"metallic"
] | null |
mp-1106140 | [
"Co",
"Y"
] | [
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],
[
0,
0,
0.6557750105857849
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[
0,
0,
0.3442249894142151
],
[
0.6666666865348816,
0.3333333432674408,
0.989108... | {
"a": 8.317483901977539,
"b": 8.317483901977539,
"c": 12.151070594787598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Y2Co17 | hard_negative | false | null | 0 | 0 | -0.067291 | true | [
"metallic"
] | null |
mp-1106216 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
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27,
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27,
27,
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27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 57 | 2 | [
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[
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[
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[
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0.9895... | {
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"c": 12.132177352905273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ho2Co17 | hard_negative | false | null | 0 | 0.000368 | -0.07814 | true | [
"metallic"
] | null |
mp-1106237 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
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13,
13,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 60 | 2 | [
[
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0
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[
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0,
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[
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[
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],
[... | {
"a": 6.0700273513793945,
"b": 6.0700273513793945,
"c": 35.77397155761719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | DyAl3 | hard_negative | false | null | 0 | 0.01374 | -0.466821 | true | [
"metallic"
] | null |
mp-1106330 | [
"Co",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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27,
27,
27,
27,
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27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 54 | 2 | [
[
0,
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[
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[
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],
[
0.6666666865348816,
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0.28214332... | {
"a": 5.050352096557617,
"b": 5.050352096557617,
"c": 36.93561935424805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Pr2Co7 | hard_negative | false | null | 0 | 0.041296 | 0.039702 | true | [
"metallic"
] | null |
mp-1109 | [
"Al",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 42 | 2 | [
[
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[
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[
0,
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0.2169502228498459
],
[
0.6666666865348816,
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0.01639770343899727
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[
0,
0,
0.316935... | {
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"b": 5.853837966918945,
"c": 35.62390899658203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sr5Al9 | hard_negative | false | null | 0 | 0 | -0.283871 | true | [
"metallic"
] | null |
mp-1120770 | [
"Cl",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 15 | 2 | [
[
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0.6666666865348816,
0.26527565717697144
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[
0.3333333432674408,
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[
0,
0,
0.5986089706420898
],
[
0,
0,
0.40139099955558777
],
[
0.6666666865348816,
0.3333333432674408,
0.93194... | {
"a": 4.584349155426025,
"b": 4.584349155426025,
"c": 27.079654693603516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Tl2Cl3 | hard_negative | false | null | 0 | 0.141072 | -1.129103 | true | [
"halide",
"metallic"
] | null |
mp-11273 | [
"Be",
"Nb"
] | [
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 36 | 2 | [
[
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[
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[
0.8359719514846802,
0.1640280783176422,
0.7476798295974731
]... | {
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"b": 4.571504592895508,
"c": 21.07559585571289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Be3Nb | hard_negative | false | null | 0 | 0 | -0.235792 | true | [
"metallic"
] | null |
mp-11693 | [
"Te",
"Pt"
] | [
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
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[
0,
0,
0.09537014365196228
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[
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[
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[
0,
0,
0.904629... | {
"a": 3.9738054275512695,
"b": 3.9738054275512695,
"c": 20.768234252929688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TePt | hard_negative | false | null | 0 | 0 | -0.401017 | true | [
"metallic"
] | null |
mp-1173456 | [
"Ni",
"Br"
] | [
28,
28,
28,
35,
35,
35,
35,
35,
35
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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[
1,
1,
0.5
],
[
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[
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0.6666666865348816,
0.2515096664428711
],
[
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0.6666666865348... | {
"a": 15.710524559020996,
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"c": 25.609703063964844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NiBr2 | general_inorganic | false | null | 0.7639 | 0.482883 | -0.268798 | false | [
"halide"
] | null |
mp-1178963 | [
"F",
"Ti"
] | [
22,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
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[
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[
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],
[
0.1666666716337204,
0.833333313465118... | {
"a": 6.63493013381958,
"b": 6.63493013381958,
"c": 3.642702341079712,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiF3 | hard_negative | false | null | 0 | 0.596125 | -3.073419 | true | [
"halide",
"metallic"
] | null |
mp-1180271 | [
"O",
"Mg"
] | [
12,
12,
12,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.3333333432674408
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[
0.3333333432674408,
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[
0.3333333432674408,
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0.09545266628265381
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 3.209522008895874,
"b": 3.209522008895874,
"c": 10.48193645477295,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgO2 | general_inorganic | false | null | 2.3801 | 0.081023 | -1.944516 | false | [
"oxide"
] | null |
mp-1180519 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
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12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 48 | 2 | [
[
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0.9396746754646301,
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],
[
0.06032533198595047,
0.5301626920700073,
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],
[
0.46983733773231506,
0.5301626920700073,
0.11498666554689407
],
[
0.8729360103607178,
0.7458720207214355,
0.05123699828982... | {
"a": 7.908862590789795,
"b": 7.908862590789795,
"c": 24.457317352294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Mg3In | hard_negative | false | null | 0 | 0.295043 | 0.220819 | true | [
"metallic"
] | null |
mp-1180973 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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],
[
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],
[
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],
[
0,
0,
0.20772899687290192
],
[
0.6666666865348816,
... | {
"a": 2.9949092864990234,
"b": 2.9949092864990234,
"c": 59.94664001464844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgO | general_inorganic | false | null | 3.8943 | 0.059729 | -2.978581 | false | [
"oxide"
] | null |
mp-1182324 | [
"Co",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 39 | 2 | [
[
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[
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],
[
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],
[
0,
0,
0.7920989990234375
],
[
0.6666666865348816,
0.... | {
"a": 4.819812297821045,
"b": 4.819812297821045,
"c": 32.583518981933594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nb6Co7 | hard_negative | false | null | 0 | 0.696087 | 0.540374 | true | [
"metallic"
] | null |
mp-1182452 | [
"Cr",
"Ga"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 78 | 2 | [
[
0,
0,
0.5
],
[
0.7812513113021851,
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],
[
0.4374973475933075,
0.21874867379665375,
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],
[
0.7812513113021851,
0.21874867379665375,
0.41671568155288696
],
[
0.21874867379665375,
0.4374973... | {
"a": 12.712419509887695,
"b": 12.712419509887695,
"c": 7.841671943664551,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CrGa | hard_negative | false | null | 0 | 0.082248 | 0.016625 | true | [
"metallic"
] | null |
mp-1183535 | [
"Cl",
"Br"
] | [
35,
35,
35,
35,
35,
35,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 15 | 2 | [
[
0,
0,
0.8187567591667175
],
[
0,
0,
0.18124325573444366
],
[
0.6666666865348816,
0.3333333432674408,
0.15209008753299713
],
[
0.6666666865348816,
0.3333333432674408,
0.5145765542984009
],
[
0.3333333432674408,
0.6666666865348816,
0.485423... | {
"a": 8.631088256835938,
"b": 8.631088256835938,
"c": 10.3142671585083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Br2Cl3 | hard_negative | false | null | 0 | 0.034135 | -0.253516 | true | [
"halide",
"metallic"
] | null |
mp-1183615 | [
"Ca",
"Np"
] | [
20,
20,
20,
93,
93,
93
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.3333333432674408
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[
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[
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],
[
1,
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],
[
0.66666668... | {
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"b": 3.392498254776001,
"c": 18.771509170532227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaNp | hard_negative | false | null | 0 | 0.738022 | 0.738022 | true | [
"metallic"
] | null |
mp-1183961 | [
"Cs",
"Nd"
] | [
55,
55,
55,
60,
60,
60
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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[
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[
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],
[
1,
1,
0.5
],
[
0.66666668... | {
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"c": 23.11973762512207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CsNd | hard_negative | false | null | 0 | 0.63972 | 0.63972 | true | [
"metallic"
] | null |
mp-1183964 | [
"Cs",
"Pm"
] | [
55,
55,
55,
61,
61,
61
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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[
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[
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.8873000144958496,
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"c": 23.085176467895508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CsPm | hard_negative | false | null | 0 | 0.663568 | 0.663568 | true | [
"metallic"
] | null |
mp-1184066 | [
"Cs",
"Th"
] | [
55,
55,
55,
90,
90,
90
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.6666666865348816,
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],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.737434148788452,
"b": 3.737434148788452,
"c": 22.477874755859375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CsTh | hard_negative | false | null | 0 | 0.859559 | 0.859559 | true | [
"metallic"
] | null |
mp-1185959 | [
"Mg",
"S"
] | [
12,
12,
12,
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} | 166 | MgS2 | general_inorganic | false | null | 1.1337 | 0 | -1.154442 | false | [
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mp-1186405 | [
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91,
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28
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} | 166 | PaNi | hard_negative | false | null | 0 | 0.181676 | -0.067585 | true | [
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mp-1186890 | [
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mp-1188219 | [
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mp-1188333 | [
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mp-1188478 | [
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mp-1188496 | [
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mp-1188546 | [
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mp-1188550 | [
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mp-1188750 | [
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} | 166 | Nd2Ir7 | hard_negative | false | null | 0 | 0.017484 | -0.518286 | true | [
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mp-1188908 | [
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} | 166 | La2Ni7 | hard_negative | false | null | 0 | 0 | -0.315339 | true | [
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mp-1189067 | [
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} | 166 | Tb2Co17 | hard_negative | false | null | 0 | 0 | -0.070512 | true | [
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mp-1189139 | [
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} | 166 | Th2Fe7 | hard_negative | false | null | 0 | 0.001734 | -0.060945 | true | [
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mp-1189379 | [
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mp-1189382 | [
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} | 166 | La2Co7 | hard_negative | false | null | 0 | 0.029886 | 0.007871 | true | [
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mp-1189402 | [
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} | 166 | Ta2Be17 | hard_negative | false | null | 0 | 0 | -0.181408 | true | [
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mp-1189465 | [
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mp-1189920 | [
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mp-1190097 | [
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mp-1190236 | [
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mp-1190284 | [
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mp-1190297 | [
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mp-1190300 | [
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mp-1190346 | [
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mp-1190915 | [
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mp-1190965 | [
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mp-1191011 | [
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mp-1191158 | [
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mp-1191306 | [
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[
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[
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[
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[
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0.333... | {
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"c": 48.33287048339844,
"alpha": 90,
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"gamma": 120
} | 166 | Sm5Co19 | hard_negative | false | null | 0 | 0.039381 | -0.02364 | true | [
"metallic"
] | null |
mp-1192051 | [
"Ni",
"Nd"
] | [
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60,
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28,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 72 | 2 | [
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[
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[
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"gamma": 120
} | 166 | Nd5Ni19 | hard_negative | false | null | 0 | 0 | -0.299868 | true | [
"metallic"
] | null |
mp-1192757 | [
"Cu",
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] | [
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29,
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29,
29,
29,
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29,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 78 | 2 | [
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[
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[
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[
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[
0.10684466361999512,
0.8931553363800049,
0.06117233261466026
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[
0.5470... | {
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"c": 8.189560890197754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Cu7Hg6 | hard_negative | false | null | 0 | 0.13998 | 0.13998 | true | [
"metallic"
] | null |
mp-1194918 | [
"Ir",
"Bi"
] | [
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83,
83,
83,
83,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 135 | 2 | [
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[
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[
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[
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0.3924066722393036,
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"alpha": 90,
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"gamma": 120
} | 166 | Bi4Ir | hard_negative | false | null | 0 | 0.039867 | -0.006417 | true | [
"metallic"
] | null |
mp-1201 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | [
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[
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[
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0.3957972228527069
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[
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0.937536... | {
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"c": 31.777416229248047,
"alpha": 90,
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"gamma": 120
} | 166 | Sb2Te3 | general_inorganic | false | null | 0.1314 | 0 | -0.3832 | false | null | null |
mp-1205432 | [
"Co",
"Tb"
] | [
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65,
65,
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65,
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27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 54 | 2 | [
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[
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[
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[
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0.614850... | {
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"c": 36.07124328613281,
"alpha": 90,
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"gamma": 120
} | 166 | Tb2Co7 | hard_negative | false | null | 0 | 0.006579 | -0.120554 | true | [
"metallic"
] | null |
mp-1207019 | [
"O",
"Br"
] | [
35,
35,
35,
8,
8,
8
] | 6 | 2 | [
[
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[
1,
1,
0.5
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[
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[
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[
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[
0.33333334... | {
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"c": 7.521631717681885,
"alpha": 90,
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"gamma": 120
} | 166 | BrO | hard_negative | false | null | 0 | 0.908573 | 0.742994 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1215265 | [
"Zr",
"In"
] | [
40,
40,
40,
49,
49,
49
] | 6 | 2 | [
[
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[
1,
1,
0.5
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[
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[
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[
0.33333334... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ZrIn | hard_negative | false | null | 0 | 0.153362 | -0.285791 | true | [
"metallic"
] | null |
mp-1215359 | [
"Se",
"Zr"
] | [
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40,
40,
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40,
40,
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40,
40,
40,
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34,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 39 | 2 | [
[
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[
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[... | {
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"c": 77.33108520507812,
"alpha": 90,
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} | 166 | Zr5Se8 | hard_negative | false | null | 0 | 0.120516 | -1.461646 | true | [
"metallic"
] | null |
mp-1215529 | [
"Cu",
"Zn"
] | [
30,
30,
30,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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... | {
"a": 2.56687593460083,
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"c": 25.13292121887207,
"alpha": 90,
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"gamma": 120
} | 166 | ZnCu3 | hard_negative | false | null | 0 | 0.024991 | -0.020387 | true | [
"metallic"
] | null |
mp-1215556 | [
"Eu",
"Yb"
] | [
70,
70,
70,
63,
63,
63
] | 6 | 2 | [
[
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0.6666666865348816,
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[
1,
1,
0.5
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[
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[
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[
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[
0.33333334... | {
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"c": 18.3133602142334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YbEu | hard_negative | false | null | 0 | 0.108029 | 0.108029 | true | [
"metallic"
] | null |
mp-1215575 | [
"Zn",
"Au"
] | [
30,
30,
30,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15 | 2 | [
[
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0
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[
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[
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[
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[
0.6666666865348816,
0.3333333432674... | {
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"c": 34.383487701416016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ZnAu4 | hard_negative | false | null | 0 | 0.058416 | -0.067985 | true | [
"metallic"
] | null |
mp-1215579 | [
"Zn",
"Pd"
] | [
30,
30,
30,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 15 | 2 | [
[
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0
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[
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[
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[
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[
0,
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | ZnPd4 | hard_negative | false | null | 0 | 0.046812 | -0.230506 | true | [
"metallic"
] | null |
mp-1215582 | [
"Ni",
"Zn"
] | [
30,
30,
30,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 15 | 2 | [
[
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0
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[
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[
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[
0.6666666865348816,
0.33333334326744... | {
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"c": 30.45829200744629,
"alpha": 90,
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"gamma": 120
} | 166 | ZnNi4 | hard_negative | false | null | 0 | 0.072827 | -0.029161 | true | [
"metallic"
] | null |
mp-1215848 | [
"C",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
6,
6,
6
] | 9 | 2 | [
[
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[
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[
0,
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0.7405892... | {
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"c": 17.66019058227539,
"alpha": 90,
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"gamma": 120
} | 166 | Yb2C | hard_negative | false | null | 0 | 0 | -0.537297 | true | [
"metallic"
] | null |
mp-1215899 | [
"Y",
"Th"
] | [
39,
39,
39,
90,
90,
90
] | 6 | 2 | [
[
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[
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[
0.33333334... | {
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"c": 17.28436851501465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YTh | hard_negative | false | null | 0 | 0.05755 | 0.05755 | true | [
"metallic"
] | null |
mp-1216236 | [
"V",
"Pt"
] | [
23,
23,
23,
78,
78,
78
] | 6 | 2 | [
[
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[
0.33333334... | {
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"alpha": 90,
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"gamma": 120
} | 166 | VPt | hard_negative | false | null | 0 | 0.250736 | -0.299605 | true | [
"metallic"
] | null |
mp-1216270 | [
"V",
"Pt"
] | [
23,
23,
23,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
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[
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[... | {
"a": 2.77036190032959,
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"alpha": 90,
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} | 166 | VPt3 | hard_negative | false | null | 0 | 0.166264 | -0.288287 | true | [
"metallic"
] | null |
mp-1216290 | [
"V",
"Pd"
] | [
23,
23,
23,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
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0
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[
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[
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[
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0.66666668653488... | {
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"alpha": 90,
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} | 166 | VPd3 | hard_negative | false | null | 0 | 0.094406 | -0.171948 | true | [
"metallic"
] | null |
mp-1216296 | [
"V",
"Pd"
] | [
23,
23,
23,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 15 | 2 | [
[
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0
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[
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[
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[
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0.33333334326744... | {
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"alpha": 90,
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"gamma": 120
} | 166 | VPd4 | hard_negative | false | null | 0 | 0.0556 | -0.157483 | true | [
"metallic"
] | null |
mp-1216313 | [
"V",
"Ni"
] | [
23,
23,
23,
28,
28,
28
] | 6 | 2 | [
[
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[
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[
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[
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[
0.33333334... | {
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"alpha": 90,
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"gamma": 120
} | 166 | VNi | hard_negative | false | null | 0 | 0.195264 | 0.002417 | true | [
"metallic"
] | null |
mp-1216317 | [
"V",
"Ni"
] | [
23,
23,
23,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | 2 | [
[
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0
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0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.24994400143623352
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
... | {
"a": 2.5131237506866455,
"b": 2.5131237506866455,
"c": 24.610950469970703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VNi3 | hard_negative | false | null | 0 | 0.217145 | 0.001226 | true | [
"metallic"
] | null |
mp-1216391 | [
"V",
"Au"
] | [
23,
23,
23,
79,
79,
79
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 2.8208019733428955,
"b": 2.8208019733428955,
"c": 13.833263397216797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VAu | hard_negative | false | null | 0 | 0.238271 | 0.154708 | true | [
"metallic"
] | null |
mp-1216400 | [
"V",
"Co"
] | [
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 15 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.06859567016363144
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 2.5186800956726074,
"b": 2.5186800956726074,
"c": 30.837936401367188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VCo4 | hard_negative | false | null | 0 | 0.188829 | 0.129211 | true | [
"metallic"
] | null |
mp-1216405 | [
"V",
"Co"
] | [
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.08553232997655869
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 2.530046224594116,
"b": 2.530046224594116,
"c": 24.686824798583984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VCo3 | hard_negative | false | null | 0 | 0.220258 | 0.145736 | true | [
"metallic"
] | null |
mp-1216471 | [
"C",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 21 | 2 | [
[
0,
0,
0.12273799628019333
],
[
0.6666666865348816,
0.3333333432674408,
0.21059533953666687
],
[
0.3333333432674408,
0.6666666865348816,
0.2915026545524597
],
[
0.3333333432674408,
0.6666666865348816,
0.04183066636323929
],
[
0.6666666865348816,
... | {
"a": 2.923367977142334,
"b": 2.923367977142334,
"c": 28.183666229248047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | V4C3 | hard_negative | false | null | 0 | 0.087642 | -0.527108 | true | [
"metallic"
] | null |
mp-1216472 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.28801167011260986
],
[
0.3333333432674408,
0.6666666865348816,
0.045321665704250336
],
[
0,
0,
0.12375299632549286
],
[
0.6666666865348816,
0.3333333432674408,
0.20958033204078674
],
[
0,
0,
0.621... | {
"a": 2.9308362007141113,
"b": 2.9308362007141113,
"c": 27.493141174316406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | V4N3 | hard_negative | false | null | 0 | 0.162431 | -1.074571 | true | [
"metallic"
] | null |
mp-1216519 | [
"Hg",
"Tl"
] | [
81,
81,
81,
80,
80,
80
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 3.475419521331787,
"b": 3.475419521331787,
"c": 16.242870330810547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TlHg | hard_negative | false | null | 0 | 0.024248 | 0.00607 | true | [
"metallic"
] | null |
mp-1216527 | [
"In",
"Tl"
] | [
81,
81,
81,
49,
49,
49
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 3.412790536880493,
"b": 3.412790536880493,
"c": 16.72627830505371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TlIn | hard_negative | false | null | 0 | 0.026936 | 0.026936 | true | [
"metallic"
] | null |
mp-1216530 | [
"Tl",
"Pb"
] | [
81,
81,
81,
82,
82,
82
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 3.486351728439331,
"b": 3.486351728439331,
"c": 17.439655303955078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TlPb | hard_negative | false | null | 0 | 0.001412 | 0.001412 | true | [
"metallic"
] | null |
mp-1216546 | [
"C",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
6,
6,
6
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.07357146590948105
],
[
0.3333333432674408,
0.6666666865348816,
0.9264285564422607
],
[
0.3333333432674408,
0.6666666865348816,
0.40690478682518005
],
[
0,
0,
0.25976186990737915
],
[
0,
0,
0.74023... | {
"a": 3.5331664085388184,
"b": 3.5331664085388184,
"c": 17.829437255859375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Tm2C | hard_negative | false | null | 0 | 0 | -0.506237 | true | [
"metallic"
] | null |
mp-1216560 | [
"Sn",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
50,
50,
50
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06458740681409836
],
[
0.6666666865348816,
0.3333333432674408,
0.13247554004192352
],
[
0,
0,
0.20085778832435608
],
[
0.3333333432674408,
0.6666666865348816,
0.26874592900276184
],
[
0,
0,
0.3979... | {
"a": 3.4721670150756836,
"b": 3.4721670150756836,
"c": 42.418338775634766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Tl4Sn | hard_negative | false | null | 0 | 0.045918 | 0.045918 | true | [
"metallic"
] | null |
mp-1216575 | [
"Tl",
"Bi"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
83,
83,
83
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2669016718864441
],
[
0,
0,
0.20023399591445923
],
[
0.6666666865348816,
0.3333333432674408,
0.13309933245182037
],
[
0.3333333432674408,
0.6666666865348816,
0.06643166393041611
],
[
0,
0,
0.60023... | {
"a": 3.4982457160949707,
"b": 3.4982457160949707,
"c": 44.68451690673828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Tl4Bi | hard_negative | false | null | 0 | 0.026826 | 0.000855 | true | [
"metallic"
] | null |
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