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-30359 | [
"Ag",
"Tm"
] | [
69,
69,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3311347961425781
],
[
0.5,
0.5,
0.16886518895626068
],
[
0.5,
0.5,
0.8311347961425781
],
[
0,
0,
0.6688652038574219
]
] | {
"a": 3.6653122901916504,
"b": 3.6653122901916504,
"c": 9.09585952758789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmAg2 | hard_negative | false | null | 0 | 0 | -0.350056 | true | [
"metallic"
] | null |
mp-30383 | [
"Hf",
"Au"
] | [
72,
72,
72,
72,
79,
79
] | 6 | 2 | [
[
0,
0,
0.6619039177894592
],
[
0.5,
0.5,
0.8380960822105408
],
[
0.5,
0.5,
0.16190391778945923
],
[
0,
0,
0.33809608221054077
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2241599559783936,
"b": 3.2241599559783936,
"c": 11.64051342010498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Au | hard_negative | false | null | 0 | 0 | -0.478826 | true | [
"metallic"
] | null |
mp-30409 | [
"Mn",
"Au"
] | [
25,
25,
25,
25,
79,
79
] | 6 | 2 | [
[
0.5,
0.5,
0.17332999408245087
],
[
0,
0,
0.32666999101638794
],
[
0,
0,
0.6733300089836121
],
[
0.5,
0.5,
0.8266699910163879
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8634440898895264,
"b": 2.8634440898895264,
"c": 11.341659545898438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn2Au | hard_negative | false | null | 0 | 0.235373 | -0.013939 | true | [
"metallic"
] | null |
mp-30488 | [
"Cd",
"Hg"
] | [
48,
48,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.333281010389328
],
[
0.5,
0.5,
0.1667190045118332
],
[
0.5,
0.5,
0.8332809805870056
],
[
0,
0,
0.6667190194129944
]
] | {
"a": 4.105730056762695,
"b": 4.105730056762695,
"c": 8.984457969665527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CdHg2 | hard_negative | false | null | 0 | 0.026849 | 0.026849 | true | [
"metallic"
] | null |
mp-30501 | [
"Ti",
"Cd"
] | [
22,
22,
22,
22,
48,
48
] | 6 | 2 | [
[
0,
0,
0.6773881316184998
],
[
0.5,
0.5,
0.8226118683815002
],
[
0.5,
0.5,
0.17738813161849976
],
[
0,
0,
0.32261186838150024
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.847761869430542,
"b": 2.847761869430542,
"c": 13.475046157836914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Cd | hard_negative | false | null | 0 | 0 | -0.078128 | true | [
"metallic"
] | null |
mp-30581 | [
"Cu",
"Hf"
] | [
72,
72,
72,
72,
29,
29
] | 6 | 2 | [
[
0.5,
0.5,
0.843889594078064
],
[
0,
0,
0.656110405921936
],
[
0,
0,
0.34388959407806396
],
[
0.5,
0.5,
0.15611040592193604
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.152834892272949,
"b": 3.152834892272949,
"c": 11.119014739990234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Cu | hard_negative | false | null | 0 | 0 | -0.159939 | true | [
"metallic"
] | null |
mp-30599 | [
"Ti",
"Cu"
] | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29
] | 10 | 2 | [
[
0.5,
0.5,
0.10462375730276108
],
[
0,
0,
0.3953762352466583
],
[
0,
0,
0.6046237349510193
],
[
0.5,
0.5,
0.8953762650489807
],
[
0.5,
0.5,
0.29425421357154846
],
[
0,
0,
0.20574580132961273
],
[
0,
0,
0
]... | {
"a": 3.1091697216033936,
"b": 3.1091697216033936,
"c": 14.113018035888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Cu3 | hard_negative | false | null | 0 | 0.04068 | -0.089346 | true | [
"metallic"
] | null |
mp-30614 | [
"Zn",
"Er"
] | [
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.21583247184753418,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.3535626232624054,
0,
0
],
[
... | {
"a": 8.760242462158203,
"b": 8.760242462158203,
"c": 5.079645156860352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErZn12 | hard_negative | false | null | 0 | 0 | -0.194131 | true | [
"metallic"
] | null |
mp-30624 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 84 | 2 | [
[
0.6699241995811462,
0,
0.6014024019241333
],
[
0.5,
0.16992418467998505,
0.8985975980758667
],
[
0.33007583022117615,
0,
0.6014024019241333
],
[
0,
0.33007583022117615,
0.6014024019241333
],
[
0,
0.6699241995811462,
0.6014024019241333
]... | {
"a": 11.586174011230469,
"b": 11.586174011230469,
"c": 17.049503326416016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Dy11Sn10 | hard_negative | false | null | 0 | 0 | -0.728476 | true | [
"metallic"
] | null |
mp-30685 | [
"Ga",
"Zr"
] | [
40,
40,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
]
] | {
"a": 3.8861513137817383,
"b": 3.8861513137817383,
"c": 9.100616455078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrGa3 | hard_negative | false | null | 0 | 0.01302 | -0.513308 | true | [
"metallic"
] | null |
mp-30703 | [
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 84 | 2 | [
[
0,
0,
0.3228403925895691
],
[
0.5,
0.5,
0.1771596074104309
],
[
0.6751777529716492,
0.6751777529716492,
0.5
],
[
0.8248222470283508,
0.17517775297164917,
0
],
[
0.17517775297164917,
0.8248222470283508,
0
],
[
0.8248222470283508,
... | {
"a": 10.272333145141602,
"b": 10.272333145141602,
"c": 14.671846389770508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf11Ga10 | hard_negative | false | null | 0 | 0 | -0.568397 | true | [
"metallic"
] | null |
mp-30772 | [
"Mg",
"Nd"
] | [
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.1478055864572525,
0.5
],
[
0.6478055715560913,
0,
0
],
[
... | {
"a": 10.231904029846191,
"b": 10.231904029846191,
"c": 5.896082401275635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdMg12 | hard_negative | false | null | 0 | 0.025037 | -0.006437 | true | [
"metallic"
] | null |
mp-30776 | [
"Mg",
"Pr"
] | [
59,
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.8523760437965393,
0.5
],
[
0.3523760437965393,
0,
0
],
[
... | {
"a": 10.2413330078125,
"b": 10.2413330078125,
"c": 5.905394554138184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrMg12 | hard_negative | false | null | 0 | 0.020799 | -0.009906 | true | [
"metallic"
] | null |
mp-30789 | [
"Mo",
"U"
] | [
92,
92,
92,
92,
42,
42
] | 6 | 2 | [
[
0,
0,
0.32071900367736816
],
[
0.5,
0.5,
0.17928099632263184
],
[
0.5,
0.5,
0.8207190036773682
],
[
0,
0,
0.6792809963226318
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.430325984954834,
"b": 3.430325984954834,
"c": 9.709033966064453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | U2Mo | hard_negative | false | null | 0 | 0.06876 | 0.06876 | true | [
"metallic"
] | null |
mp-30836 | [
"Pd",
"Ta"
] | [
73,
73,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] | {
"a": 3.9042513370513916,
"b": 3.9042513370513916,
"c": 8.006124496459961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaPd3 | hard_negative | false | null | 0 | 0 | -0.473682 | true | [
"metallic"
] | null |
mp-30852 | [
"Ti",
"Pt"
] | [
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 18 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8381524682044983,
0.8381524682044983,
0.5
],
[
0.1618475615978241,
0.1618475615978241,
0.5
],
[
0.1618475615978241,
0.8381524682044983,
0.5
],
[
0.5,
0.17072175443172455,
0.5
],
[
... | {
"a": 8.359952926635742,
"b": 8.359952926635742,
"c": 3.9123198986053467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiPt8 | hard_negative | false | null | 0 | 0 | -0.494846 | true | [
"metallic"
] | null |
mp-30870 | [
"Zn",
"Sm"
] | [
62,
62,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.2808072566986084,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.14461830258369446,
0.5
],
[... | {
"a": 8.840568542480469,
"b": 8.840568542480469,
"c": 5.078869342803955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmZn12 | hard_negative | false | null | 0 | 0 | -0.193443 | true | [
"metallic"
] | null |
mp-30883 | [
"V",
"Zn"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18 | 2 | [
[
0.5,
0.15741130709648132,
0.5
],
[
0.3425886929035187,
0,
0
],
[
0.6574112772941589,
0,
0
],
[
0.5,
0.8425887227058411,
0.5
],
[
0,
0.6574112772941589,
0
],
[
0.8425887227058411,
0.5,
0.5
],
[
0.15741130709648132,
... | {
"a": 8.774832725524902,
"b": 8.774832725524902,
"c": 3.1861164569854736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V4Zn5 | hard_negative | false | null | 0 | 0 | -0.07321 | true | [
"metallic"
] | null |
mp-30886 | [
"Zn",
"Y"
] | [
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.7171617746353149,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.8549445271492004,
0.5
],
[
... | {
"a": 8.797183990478516,
"b": 8.797183990478516,
"c": 5.074984073638916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YZn12 | hard_negative | false | null | 0 | 0 | -0.204928 | true | [
"metallic"
] | null |
mp-31138 | [
"Mn",
"Pd"
] | [
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.5,
0.5,
0.6237443089485168
],
[
0,
0,
0.8762556910514832
],
[
0,
0,
0.12374428659677505
],
[
0.5,
0.5,
0.37625572085380554
],
[
0.5,
0.5,
0.8745741844177246
],
[
0,
0,
0.6254258155822754
],
[
0.5,
0,
0
... | {
"a": 3.921447277069092,
"b": 3.921447277069092,
"c": 15.564825057983398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnPd3 | hard_negative | false | null | 0 | 0 | -0.228938 | true | [
"metallic"
] | null |
mp-31178 | [
"Al",
"Dy"
] | [
66,
66,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 4.186617851257324,
"b": 4.186617851257324,
"c": 9.187984466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyAl3 | hard_negative | false | null | 0 | 0.143227 | -0.337334 | true | [
"metallic"
] | null |
mp-31221 | [
"Mn",
"Th"
] | [
90,
90,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
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0,
0
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[
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0.25
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[
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... | {
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"c": 4.716340065002441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThMn12 | hard_negative | false | null | 0 | 0.007973 | 0.007973 | true | [
"metallic"
] | null |
mp-313 | [
"C",
"Y"
] | [
39,
39,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
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] | {
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"c": 6.186123847961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YC2 | hard_negative | false | null | 0 | 0.068716 | -0.172125 | true | [
"metallic"
] | null |
mp-31379 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0,
0
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0
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[
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[
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[
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... | {
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"c": 15.974879264831543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Sb | hard_negative | false | null | 0 | 0 | -0.741362 | true | [
"metallic"
] | null |
mp-3217237 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
12,
12
] | 6 | 2 | [
[
0.5,
0.5,
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0,
0,
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0
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[
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] | {
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"c": 13.271016120910645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb2Mg | hard_negative | false | null | 0 | 0.007225 | -0.054725 | true | [
"metallic"
] | null |
mp-323 | [
"F",
"La"
] | [
57,
57,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
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0
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[
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[
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] | {
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"c": 6.669620037078857,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaF3 | general_inorganic | false | null | 4.816 | 0.172047 | -4.336221 | false | [
"halide"
] | null |
mp-32565 | [
"H",
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65,
65,
65,
65,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 139 | Tb4H9 | hard_negative | false | null | 0 | 0.003157 | -0.773125 | true | [
"metallic"
] | null |
mp-32994 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
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[
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"c": 9.07502269744873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf4N3 | hard_negative | false | null | 0 | 0.067139 | -1.701732 | true | [
"metallic"
] | null |
mp-3346969 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12
] | 6 | 2 | [
[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2Mg | hard_negative | false | null | 0 | 0.015505 | -0.043244 | true | [
"metallic"
] | null |
mp-335 | [
"Ga",
"Ba"
] | [
56,
56,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaGa4 | hard_negative | false | null | 0 | 0 | -0.45105 | true | [
"metallic"
] | null |
mp-341 | [
"F",
"Pb"
] | [
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
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[
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[
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[
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[
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... | {
"a": 4.293503761291504,
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"c": 7.866037845611572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PbF4 | general_inorganic | false | null | 1.9022 | 0 | -1.990905 | false | [
"halide"
] | null |
mp-395 | [
"Al",
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] | [
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40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
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[
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[
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... | {
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"c": 17.245471954345703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrAl3 | hard_negative | false | null | 0 | 0 | -0.530829 | true | [
"metallic"
] | null |
mp-454 | [
"Na",
"Ga"
] | [
11,
11,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
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0
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[
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[
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[
... | {
"a": 4.193256855010986,
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"c": 11.12723445892334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaGa4 | hard_negative | false | null | 0 | 0 | -0.138768 | true | [
"metallic"
] | null |
mp-536 | [
"Zn",
"Th"
] | [
90,
90,
30,
30,
30,
30,
30,
30,
30,
30
] | 10 | 2 | [
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[
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[
... | {
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"c": 10.220154762268066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThZn4 | hard_negative | false | null | 0 | 0 | -0.324966 | true | [
"metallic"
] | null |
mp-541840 | [
"C",
"Dy"
] | [
66,
66,
6,
6,
6,
6
] | 6 | 2 | [
[
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0
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[
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyC2 | hard_negative | false | null | 0 | 0.053986 | -0.370023 | true | [
"metallic"
] | null |
mp-542293 | [
"Ba",
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] | [
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83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 84 | 2 | [
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... | {
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"c": 19.91221046447754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba11Bi10 | hard_negative | false | null | 0 | 0 | -0.890441 | true | [
"metallic"
] | null |
mp-542595 | [
"Ge",
"W"
] | [
32,
32,
32,
32,
74,
74
] | 6 | 2 | [
[
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[
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[
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[
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],
[
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]
] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ge2W | hard_negative | false | null | 0 | 0.126662 | 0.126662 | true | [
"metallic"
] | null |
mp-542915 | [
"Al",
"Ti"
] | [
22,
22,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
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0
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[
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiAl3 | hard_negative | false | null | 0 | 0 | -0.43389 | true | [
"metallic"
] | null |
mp-555 | [
"N",
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] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
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] | 18 | 2 | [
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[
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[
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... | {
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"c": 6.1858720779418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Fe8N | hard_negative | false | null | 0 | 0.001092 | -0.069032 | true | [
"metallic"
] | null |
mp-555211 | [
"O",
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] | [
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8,
8,
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8,
8,
8,
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... | 96 | 2 | [
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[
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... | {
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"c": 10.258018493652344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiO2 | general_inorganic | false | null | 5.6913 | 0.019636 | -3.253196 | false | [
"oxide",
"silicate"
] | null |
mp-556048 | [
"O",
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... | 112 | 2 | [
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[
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0,
0... | {
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"alpha": 90,
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"gamma": 90
} | 139 | Nb2O5 | general_inorganic | false | null | 1.5566 | 0.006535 | -3.027671 | false | [
"oxide"
] | null |
mp-560 | [
"Tm",
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] | [
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69,
79,
79,
79,
79
] | 6 | 2 | [
[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | TmAu2 | hard_negative | false | null | 0 | 0 | -0.973589 | true | [
"metallic"
] | null |
mp-567842 | [
"Be",
"Ta"
] | [
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73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 26 | 2 | [
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0
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[
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[
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[
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"c": 4.208473205566406,
"alpha": 90,
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"gamma": 90
} | 139 | TaBe12 | hard_negative | false | null | 0 | 0 | -0.138607 | true | [
"metallic"
] | null |
mp-567872 | [
"Ba",
"Bi"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83
] | 12 | 2 | [
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0
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... | {
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"c": 19.329147338867188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Bi | hard_negative | false | null | 0 | 0.023592 | -0.772414 | true | [
"metallic"
] | null |
mp-568052 | [
"K",
"Ga"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
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[
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... | {
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"c": 14.688737869262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2Ga3 | general_inorganic | false | null | 0.2107 | 0.000103 | -0.13799 | false | null | null |
mp-568069 | [
"Ti",
"Bi"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
83,
83,
83,
83
] | 12 | 2 | [
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[
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0
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[
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[
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[
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... | {
"a": 4.161203861236572,
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"c": 14.240076065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Bi | hard_negative | false | null | 0 | 0 | -0.173737 | true | [
"metallic"
] | null |
mp-568718 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
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[
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... | {
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"c": 17.086179733276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfAl3 | hard_negative | false | null | 0 | 0 | -0.437283 | true | [
"metallic"
] | null |
mp-568827 | [
"Be",
"W"
] | [
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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,
74,
74
] | 26 | 2 | [
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[
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[
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[
... | {
"a": 7.203753471374512,
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"c": 4.200750827789307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12W | hard_negative | false | null | 0 | 0 | -0.104112 | true | [
"metallic"
] | null |
mp-568912 | [
"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,
41,
41
] | 26 | 2 | [
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[
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[
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0,
0.5... | {
"a": 7.339711666107178,
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"c": 4.200624465942383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Nb | hard_negative | false | null | 0 | 0 | -0.14841 | true | [
"metallic"
] | null |
mp-569167 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
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... | {
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"c": 8.711808204650879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb4N3 | hard_negative | false | null | 0 | 0.069399 | -1.064297 | true | [
"metallic"
] | null |
mp-569535 | [
"Ca",
"Bi"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83
] | 12 | 2 | [
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[
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[
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... | {
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"c": 17.015331268310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2Bi | hard_negative | false | null | 0 | 0 | -0.907907 | true | [
"metallic"
] | null |
mp-570179 | [
"Tb",
"Au"
] | [
65,
65,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
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[
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[
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[
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] | {
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"c": 9.022114753723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbAu2 | hard_negative | false | null | 0 | 0 | -0.857513 | true | [
"metallic"
] | null |
mp-570197 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
46,
46
] | 6 | 2 | [
[
0.5,
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[
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]
] | {
"a": 3.38667893409729,
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"c": 13.246942520141602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Bi2Pd | hard_negative | false | null | 0 | 0.049873 | -0.149766 | true | [
"metallic"
] | null |
mp-570286 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
34,
34,
34,
34
] | 8 | 2 | [
[
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[
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[
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"a": 4.235397815704346,
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"c": 25.39835548400879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BiSe | hard_negative | false | null | 0 | 0.267049 | -0.094682 | true | [
"metallic"
] | null |
mp-570491 | [
"Ni",
"Ta"
] | [
73,
73,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
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0
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[
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[
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] | {
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"c": 7.409088611602783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaNi3 | hard_negative | false | null | 0 | 0.000261 | -0.326828 | true | [
"metallic"
] | null |
mp-570578 | [
"Zr",
"In"
] | [
40,
40,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
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0
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[
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[
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[
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] | {
"a": 4.263031482696533,
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"c": 9.870218276977539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrIn3 | hard_negative | false | null | 0 | 0 | -0.329676 | true | [
"metallic"
] | null |
mp-571030 | [
"Pd",
"Tl"
] | [
81,
81,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
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0
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[
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[
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[
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] | {
"a": 4.180721759796143,
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"c": 7.592310428619385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TlPd3 | hard_negative | false | null | 0 | 0.005581 | -0.231511 | true | [
"metallic"
] | null |
mp-571438 | [
"Be",
"V"
] | [
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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,
23,
23
] | 26 | 2 | [
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[
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... | {
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"c": 4.145260334014893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12V | hard_negative | false | null | 0 | 0 | -0.102487 | true | [
"metallic"
] | null |
mp-571505 | [
"Rb",
"In"
] | [
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37,
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37,
37,
37,
37,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20 | 2 | [
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[
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... | {
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"c": 15.934120178222656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb2In3 | hard_negative | false | null | 0 | 0.005628 | -0.124513 | true | [
"metallic"
] | null |
mp-571622 | [
"Be",
"Pt"
] | [
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4,
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4,
4,
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
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78,
78
] | 26 | 2 | [
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[
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],
... | {
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"c": 4.1709699630737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Pt | hard_negative | false | null | 0 | 0.118756 | -0.094288 | true | [
"metallic"
] | null |
mp-582799 | [
"Al",
"Eu"
] | [
63,
63,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
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[
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[
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... | {
"a": 4.335872173309326,
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"c": 11.19192123413086,
"alpha": 90,
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"gamma": 90
} | 139 | EuAl4 | hard_negative | false | null | 0 | 0 | -0.318779 | true | [
"metallic"
] | null |
mp-600003 | [
"O",
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] | 48 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 139 | SiO2 | general_inorganic | false | null | 5.5474 | 0.014454 | -3.258378 | false | [
"oxide",
"silicate"
] | null |
mp-600085 | [
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],
[
0.6791980266571045,
0.5,
0.4448769986629486
... | {
"a": 12.22764778137207,
"b": 12.22764778137207,
"c": 28.846166610717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiO2 | general_inorganic | false | null | 5.6023 | 0.023798 | -3.249034 | false | [
"oxide",
"silicate"
] | null |
mp-623452 | [
"Mn",
"Bi"
] | [
25,
25,
25,
25,
25,
25,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.0098161697387695,
"b": 4.0098161697387695,
"c": 8.55013370513916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3Bi | hard_negative | false | null | 0 | 0.393625 | 0.393625 | true | [
"metallic"
] | null |
mp-634101 | [
"H",
"Cl"
] | [
1,
1,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.530613899230957,
"b": 5.530613899230957,
"c": 3.0671660900115967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HCl | general_inorganic | false | null | 2.5847 | 0.328239 | -0.486253 | false | [
"halide"
] | null |
mp-639892 | [
"Mn",
"Gd"
] | [
64,
64,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
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0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.8613110184669495,
0.5
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[
0.5,
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0
],
[
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0,
0.5
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[
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0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.273... | {
"a": 8.315978050231934,
"b": 8.315978050231934,
"c": 4.6251020431518555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GdMn12 | hard_negative | false | null | 0 | 0.021436 | 0.021436 | true | [
"metallic"
] | null |
mp-684709 | [
"B",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
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5,
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5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 80 | 2 | [
[
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[
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[
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[
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[
0.5,
0,
0.5
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[
0,
0.5,
0.832... | {
"a": 6.003684043884277,
"b": 6.003684043884277,
"c": 25.225337982177734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3B17 | hard_negative | false | null | 0 | 0.118272 | 0.038618 | true | [
"metallic"
] | null |
mp-685151 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.5,
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],
[
0,
0,
0.13652299344539642
],
[
0,
0,
0.2817780077457428
],
[
0.5,
0.5,
0.2182220071554184
],
[
0.5,
0.5,
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],
[
0,
0,
0.4295029938220978
],
[
0,
0,
0.5704... | {
"a": 2.821321964263916,
"b": 2.821321964263916,
"c": 35.055641174316406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiO | hard_negative | false | null | 0 | 0.182073 | -2.725884 | true | [
"oxide",
"metallic"
] | null |
mp-706 | [
"F",
"Hg"
] | [
80,
80,
80,
80,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0.8845159411430359
],
[
0.5,
0.5,
0.6154840588569641
],
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0,
0,
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],
[
0.5,
0.5,
0.8118482232093811
],
[
0.5,
0.5,
0.1... | {
"a": 3.6589529514312744,
"b": 3.6589529514312744,
"c": 11.045498847961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HgF | general_inorganic | false | null | 1.7704 | 0 | -1.314068 | false | [
"halide"
] | null |
mp-7188 | [
"Al",
"Os"
] | [
13,
13,
13,
13,
76,
76
] | 6 | 2 | [
[
0,
0,
0.3386681377887726
],
[
0.5,
0.5,
0.16133186221122742
],
[
0.5,
0.5,
0.8386681079864502
],
[
0,
0,
0.6613318920135498
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1553268432617188,
"b": 3.1553268432617188,
"c": 8.302539825439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al2Os | general_inorganic | false | null | 0.2899 | 0 | -0.670292 | false | null | null |
mp-742 | [
"Ti",
"Cu"
] | [
22,
22,
22,
22,
29,
29
] | 6 | 2 | [
[
0,
0,
0.6613562703132629
],
[
0.5,
0.5,
0.8386437296867371
],
[
0.5,
0.5,
0.16135630011558533
],
[
0,
0,
0.3386436998844147
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.928551435470581,
"b": 2.928551435470581,
"c": 10.647685050964355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Cu | hard_negative | false | null | 0 | 0 | -0.113033 | true | [
"metallic"
] | null |
mp-756395 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
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8,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60 | 2 | [
[
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0.5
],
[
0,
0,
0
],
[
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0
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[
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0
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[
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0
],
[
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0.5
],
... | {
"a": 13.935754776000977,
"b": 13.935754776000977,
"c": 3.5933384895324707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V3O7 | hard_negative | false | null | 0 | 0.036468 | -2.322588 | true | [
"oxide",
"metallic"
] | null |
mp-759 | [
"Sb",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.5,
0.8196486830711365
],
[
0,
0,
0.6803513169288635
],
[
0,
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0
],
[
0.5,
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0
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[
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[
0.5,
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],
[
0.5,
0,
0.5
],
[
0,
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0.5
]... | {
"a": 4.636044979095459,
"b": 4.636044979095459,
"c": 18.441633224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La2Sb | hard_negative | false | null | 0 | 0 | -1.079209 | true | [
"metallic"
] | null |
mp-8093 | [
"Cd",
"Ba"
] | [
56,
56,
56,
56,
48,
48
] | 6 | 2 | [
[
0.5,
0.5,
0.13051271438598633
],
[
0,
0,
0.36948728561401367
],
[
0,
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],
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],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.288190841674805,
"b": 4.288190841674805,
"c": 15.462773323059082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Cd | hard_negative | false | null | 0 | 0 | -0.225413 | true | [
"metallic"
] | null |
mp-8094 | [
"Ba",
"Hg"
] | [
56,
56,
56,
56,
80,
80
] | 6 | 2 | [
[
0.5,
0.5,
0.8717648983001709
],
[
0,
0,
0.6282351016998291
],
[
0,
0,
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],
[
0.5,
0.5,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.228184700012207,
"b": 4.228184700012207,
"c": 15.360904693603516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Hg | hard_negative | false | null | 0 | 0 | -0.381994 | true | [
"metallic"
] | null |
mp-8371 | [
"C",
"Lu"
] | [
71,
71,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10793700069189072
],
[
0,
0,
0.3920629918575287
],
[
0,
0,
0.6079369783401489
],
[
0.5,
0.5,
0.8920630216598511
]
] | {
"a": 3.5659120082855225,
"b": 3.5659120082855225,
"c": 6.0578999519348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuC2 | hard_negative | false | null | 0 | 0.108457 | -0.187418 | true | [
"metallic"
] | null |
mp-849078 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
16,
16
] | 6 | 2 | [
[
0,
0,
0.15144400298595428
],
[
0.5,
0.5,
0.3485560119152069
],
[
0.5,
0.5,
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],
[
0,
0,
0.8485559821128845
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.8637359142303467,
"b": 2.8637359142303467,
"c": 8.416481971740723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ni2S | hard_negative | false | null | 0 | 0.377194 | -0.099015 | true | [
"sulfide",
"metallic"
] | null |
mp-861601 | [
"Pd",
"Pu"
] | [
94,
94,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
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0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.1477742195129395,
"b": 4.1477742195129395,
"c": 8.272051811218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PuPd3 | hard_negative | false | null | 0 | 0.531048 | 0.047788 | true | [
"metallic"
] | null |
mp-861653 | [
"H",
"Th"
] | [
90,
90,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
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0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.519873857498169,
"b": 3.519873857498169,
"c": 6.606219291687012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThH3 | hard_negative | false | null | 0 | 0.071789 | -0.491527 | true | [
"metallic"
] | null |
mp-861952 | [
"Bi",
"Pu"
] | [
94,
94,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
],
[
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0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.614556312561035,
"b": 4.614556312561035,
"c": 10.97711181640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PuBi3 | hard_negative | false | null | 0 | 0.495845 | 0.12633 | true | [
"metallic"
] | null |
mp-861975 | [
"O",
"Pa"
] | [
91,
91,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6746153831481934,
"b": 3.6746153831481934,
"c": 6.137709617614746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaO3 | hard_negative | false | null | 0 | 0 | -3.081037 | true | [
"oxide",
"metallic"
] | null |
mp-862658 | [
"Li",
"Cu"
] | [
3,
3,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.579084634780884,
"b": 3.579084634780884,
"c": 7.229276657104492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiCu3 | hard_negative | true | 2 | 0 | 0 | -0.011275 | true | [
"li",
"metallic"
] | null |
mp-862714 | [
"Be",
"Ir"
] | [
4,
4,
4,
4,
4,
4,
77,
77
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
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0.75
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[
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[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.263216018676758,
"b": 3.263216018676758,
"c": 7.2511444091796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Ir | hard_negative | false | null | 0 | 0 | -0.461441 | true | [
"metallic"
] | null |
mp-862716 | [
"Li",
"Ag"
] | [
3,
3,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
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0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.043835639953613,
"b": 4.043835639953613,
"c": 8.100613594055176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiAg3 | hard_negative | true | 2 | 0 | 0 | -0.128798 | true | [
"li",
"metallic"
] | null |
mp-862798 | [
"W",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
74,
74
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
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[
0.5,
0,
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],
[
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8958072662353516,
"b": 3.8958072662353516,
"c": 8.03668212890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pt3W | hard_negative | false | null | 0 | 0.011698 | -0.25043 | true | [
"metallic"
] | null |
mp-862848 | [
"Al",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
13,
13
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.504550457000732,
"b": 4.504550457000732,
"c": 8.975309371948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3Al | hard_negative | false | null | 0 | 0 | -0.137925 | true | [
"metallic"
] | null |
mp-863709 | [
"Rh",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.838177442550659,
"b": 3.838177442550659,
"c": 7.685420036315918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ir3Rh | hard_negative | false | null | 0 | 0 | -0.025206 | true | [
"metallic"
] | null |
mp-864742 | [
"Na",
"Sn"
] | [
11,
11,
11,
11,
11,
11,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.869988441467285,
"b": 4.869988441467285,
"c": 9.274517059326172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Sn | hard_negative | false | null | 0 | 0.038069 | -0.188764 | true | [
"metallic"
] | null |
mp-864758 | [
"Na",
"In"
] | [
11,
11,
11,
11,
11,
11,
49,
49
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.859400272369385,
"b": 4.859400272369385,
"c": 9.838274002075195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3In | hard_negative | false | null | 0 | 0.040365 | -0.091509 | true | [
"metallic"
] | null |
mp-865168 | [
"Be",
"Ni"
] | [
4,
4,
4,
4,
4,
4,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1391444206237793,
"b": 3.1391444206237793,
"c": 6.809025764465332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Ni | hard_negative | false | null | 0 | 0 | -0.283686 | true | [
"metallic"
] | null |
mp-865194 | [
"F",
"Tm"
] | [
69,
69,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.5544121265411377,
"b": 3.5544121265411377,
"c": 6.291031360626221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmF3 | general_inorganic | false | null | 5.3798 | 0 | -4.181989 | false | [
"halide"
] | null |
mp-865239 | [
"F",
"U"
] | [
92,
92,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.72284197807312,
"b": 3.72284197807312,
"c": 6.990173816680908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | UF3 | hard_negative | false | null | 0 | 0.142934 | -3.849683 | true | [
"halide",
"metallic"
] | null |
mp-865342 | [
"Zn",
"Rh"
] | [
30,
30,
30,
30,
30,
30,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6672909259796143,
"b": 3.6672909259796143,
"c": 8.04090404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Rh | hard_negative | false | null | 0 | 0 | -0.352518 | true | [
"metallic"
] | null |
mp-865355 | [
"Zn",
"Pt"
] | [
30,
30,
30,
30,
30,
30,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.742757558822632,
"b": 3.742757558822632,
"c": 7.975151538848877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Pt | hard_negative | false | null | 0 | 0 | -0.399549 | true | [
"metallic"
] | null |
mp-865357 | [
"Zn",
"Pd"
] | [
30,
30,
30,
30,
30,
30,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7106528282165527,
"b": 3.7106528282165527,
"c": 8.085958480834961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Pd | hard_negative | false | null | 0 | 0 | -0.364765 | true | [
"metallic"
] | null |
mp-865362 | [
"Zn",
"Ir"
] | [
30,
30,
30,
30,
30,
30,
77,
77
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6874470710754395,
"b": 3.6874470710754395,
"c": 8.02408504486084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Ir | hard_negative | false | null | 0 | 0 | -0.265185 | true | [
"metallic"
] | null |
mp-865425 | [
"Zn",
"Pd"
] | [
30,
30,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9076502323150635,
"b": 3.9076502323150635,
"c": 7.648838520050049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnPd3 | hard_negative | false | null | 0 | 0.011164 | -0.335485 | true | [
"metallic"
] | null |
mp-865558 | [
"Te",
"Ac"
] | [
89,
89,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.675408363342285,
"b": 4.675408363342285,
"c": 11.887541770935059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcTe3 | hard_negative | false | null | 0 | 0.231109 | -1.018373 | true | [
"metallic"
] | null |
mp-865562 | [
"Be",
"Ru"
] | [
4,
4,
4,
4,
4,
4,
44,
44
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1651086807250977,
"b": 3.1651086807250977,
"c": 7.4972920417785645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Ru | hard_negative | false | null | 0 | 0 | -0.33443 | true | [
"metallic"
] | null |
mp-865610 | [
"H",
"Lu"
] | [
71,
71,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.3481619358062744,
"b": 3.3481619358062744,
"c": 5.564404010772705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuH3 | hard_negative | false | null | 0.0222 | 0.089784 | -0.62278 | false | null | null |
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