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-1183246 | [
"H",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | [
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0,
0.5,
0
],
[
0... | {
"a": 6.467914581298828,
"b": 11.032949447631836,
"c": 6.539612293243408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | AlH3 | general_inorganic | false | null | 3.0448 | 0.004249 | -0.069383 | false | null | null |
mp-1183366 | [
"Cd",
"Ba"
] | [
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.1672399938106537,
0.25
],
[
0.5,
0.8327599763870239,
0.75
],
[
0,
0.6672400236129761,
0.25
],
[
0,
0.3327600061893463,
0.75
],
[
0.21113499999046326,
0.07058300077915192,
0.75
],
[
0.7888649702072144,
0.0705830007791519... | {
"a": 7.5840020179748535,
"b": 12.77543830871582,
"c": 5.32422399520874,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaCd3 | hard_negative | false | null | 0 | 0.030301 | -0.221404 | true | [
"metallic"
] | null |
mp-1183936 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9083030223846436,
0.25
],
[
0.5,
0.7182700037956238,
0.25
],
[
0.5,
0.5916969776153564,
0.75
],
[
0,
0.7817299962043762,
0.75
],
[
0.5,
0.40830299258232117,
0.25
],
[
0,
0.21827000379562378,
0.25
],
[
0,
0... | {
"a": 3.872498035430908,
"b": 18.650693893432617,
"c": 5.9975080490112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Eu2Mg | hard_negative | false | null | 0 | 0.03592 | -0.007026 | true | [
"metallic"
] | null |
mp-1184465 | [
"Co",
"Pb"
] | [
27,
27,
27,
27,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0.5,
0.6680514812469482,
0.25
],
[
0,
0.8319485187530518,
0.75
],
[
0,
0.16805149614810944,
0.25
],
[
0.5,
0.33194848895072937,
0.75
],
[
0.7095885276794434,
0.5967950224876404,
0.75
],
[
0.5,
0.8043494820594788,
0.75
],... | {
"a": 8.413861274719238,
"b": 14.896285057067871,
"c": 3.5516767501831055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CoPb3 | hard_negative | false | null | 0 | 0.362307 | 0.362307 | true | [
"metallic"
] | null |
mp-1184542 | [
"Ga",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.5,
0.12464385479688644,
0.75
],
[
0,
0.37535613775253296,
0.25
],
[
0.5,
0.4087487459182739,
0.8912497758865356
],
[
0.5,
0.4087487459182739,
0.6087502241134644
],
[
0,
0.09125126153230667,
0.39124977588653564
],
[
0,
0.0912... | {
"a": 4.543064594268799,
"b": 10.87768268585205,
"c": 15.161354064941406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Eu3Ga5 | hard_negative | false | null | 0 | 0 | -0.618158 | true | [
"metallic"
] | null |
mp-1185748 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.7541747689247131,
0.25
],
[
0.5,
0.5725680589675903,
0.25
],
[
0.5,
0.7458252310752869,
0.75
],
[
0,
0.9274319410324097,
0.75
],
[
0.5,
0.25417476892471313,
0.25
],
[
0,
0.07256808131933212,
0.25
],
[
0,
0... | {
"a": 3.4575939178466797,
"b": 14.10559368133545,
"c": 4.708535194396973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Ag | hard_negative | false | null | 0 | 0.027442 | -0.126171 | true | [
"metallic"
] | null |
mp-1185774 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
21,
21,
21,
21
] | 12 | 2 | [
[
0,
0.8895622491836548,
0.25
],
[
0.5,
0.7247918844223022,
0.25
],
[
0.5,
0.6104377508163452,
0.75
],
[
0,
0.7752081155776978,
0.75
],
[
0.5,
0.3895622491836548,
0.25
],
[
0,
0.22479186952114105,
0.25
],
[
0,
0.... | {
"a": 3.269681215286255,
"b": 16.47415542602539,
"c": 5.161580562591553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Sc | hard_negative | false | null | 0 | 0.005852 | -0.013944 | true | [
"metallic"
] | null |
mp-1185775 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
15,
15,
15,
15
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.7035149931907654,
0.75
],
[
0.5,
0,
0
],
[
0,
0.7964850068092346,
0.25
],
[
0,
0.5,
0.5
],
[
0,
0.20351499319076538,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0.2964850068092346,
... | {
"a": 3.804311990737915,
"b": 10.703089714050293,
"c": 5.57705020904541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2P | hard_negative | false | null | 0 | 0.206218 | -0.333538 | true | [
"metallic"
] | null |
mp-1185798 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49,
49
] | 12 | 2 | [
[
0.5,
0.7264358997344971,
0.75
],
[
0,
0.5590819120407104,
0.75
],
[
0,
0.7735641002655029,
0.25
],
[
0.5,
0.9409180879592896,
0.25
],
[
0,
0.22643588483333588,
0.75
],
[
0.5,
0.059081919491291046,
0.75
],
[
0.5,
... | {
"a": 3.3960628509521484,
"b": 15.854283332824707,
"c": 5.00159215927124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2In | hard_negative | false | null | 0 | 0.077699 | 0.002879 | true | [
"metallic"
] | null |
mp-1185822 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.1974007934331894,
0,
0.75
],
[
0.8025991916656494,
0,
0.25
],
[
0.6974008083343506,
0.5,
0.75
],
[
0.3025991916656494,
0.5,
0.25
],
[
0.31341731548309326,
0.16602341830730438,
0.25
],
[
0.6865826845169067,
0.1660234183073043... | {
"a": 4.962655067443848,
"b": 8.90295696258545,
"c": 4.79512882232666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgAg2 | hard_negative | false | null | 0 | 0.011628 | -0.162847 | true | [
"metallic"
] | null |
mp-1185844 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.20870445668697357,
0,
0.75
],
[
0.7912955284118652,
0,
0.25
],
[
0.7087044715881348,
0.5,
0.75
],
[
0.2912955582141876,
0.5,
0.25
],
[
0.2963743805885315,
0.16094820201396942,
0.25
],
[
0.7036256194114685,
0.1609482020139694... | {
"a": 4.910625457763672,
"b": 8.874462127685547,
"c": 4.807937145233154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgAu2 | hard_negative | false | null | 0 | 0.004014 | -0.460193 | true | [
"metallic"
] | null |
mp-1185876 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0.5,
0.8926407694816589,
0.25
],
[
0,
0.6073592305183411,
0.75
],
[
0,
0.39264076948165894,
0.25
],
[
0.5,
0.10735922306776047,
0.75
],
[
0,
0.7287358641624451,
0.25
],
[
0.5,
0.556602418422699,
0.25
],
[
0.5,
... | {
"a": 3.4602513313293457,
"b": 15.16297435760498,
"c": 5.007757663726807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgHg2 | hard_negative | false | null | 0 | 0.043009 | -0.088477 | true | [
"metallic"
] | null |
mp-1185898 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.6915591955184937,
0,
0.25
],
[
0.30844080448150635,
0,
0.75
],
[
0.19155921041965485,
0.5,
0.25
],
[
0.8084408044815063,
0.5,
0.75
],
[
0.8058052659034729,
0.16659149527549744,
0.75
],
[
0.1941947191953659,
0.166591495275497... | {
"a": 5.528363227844238,
"b": 9.606487274169922,
"c": 5.5011796951293945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgIn2 | hard_negative | false | null | 0 | 0.06336 | 0.012684 | true | [
"metallic"
] | null |
mp-1185940 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.16756099462509155,
0,
0.75
],
[
0.8324390053749084,
0,
0.25
],
[
0.6675609946250916,
0.5,
0.75
],
[
0.33243900537490845,
0.5,
0.25
],
[
0.6709975004196167,
0.16307349503040314,
0.75
],
[
0.3290024995803833,
0.163073495030403... | {
"a": 5.80323600769043,
"b": 10.490187644958496,
"c": 5.735536098480225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgPb2 | hard_negative | false | null | 0 | 0.048919 | 0.030732 | true | [
"metallic"
] | null |
mp-1186483 | [
"Mg",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9126260280609131,
0.25
],
[
0.5,
0.7275493741035461,
0.25
],
[
0.5,
0.5873739719390869,
0.75
],
[
0,
0.7724506258964539,
0.75
],
[
0.5,
0.4126260280609131,
0.25
],
[
0,
0.22754934430122375,
0.25
],
[
0,
0.... | {
"a": 3.8354485034942627,
"b": 17.443899154663086,
"c": 5.5697922706604,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Pm2Mg | hard_negative | false | null | 0 | 0.013122 | -0.046928 | true | [
"metallic"
] | null |
mp-1186685 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9139134287834167,
0.25
],
[
0.5,
0.727867603302002,
0.25
],
[
0.5,
0.5860865712165833,
0.75
],
[
0,
0.772132396697998,
0.75
],
[
0.5,
0.41391339898109436,
0.25
],
[
0,
0.22786758840084076,
0.25
],
[
0,
0.0... | {
"a": 3.9048802852630615,
"b": 17.68482780456543,
"c": 5.665838718414307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Pr2Mg | hard_negative | false | null | 0 | 0.02148 | -0.038853 | true | [
"metallic"
] | null |
mp-1186892 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.6728469729423523,
0.75
],
[
0.5,
0.8271530270576477,
0.25
],
[
0.5,
0.17284700274467468,
0.75
],
[
0,
0.3271529972553253,
0.25
],
[
0.5,
0.9512240290641785,
0.75
],
[
0.5,
0.5425009727478027,
0.75
],
[
0,
... | {
"a": 3.845005989074707,
"b": 27.250377655029297,
"c": 4.8323469161987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | RbMg2 | hard_negative | false | null | 0 | 0.200862 | 0.200862 | true | [
"metallic"
] | null |
mp-1187899 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.9074519872665405,
0.75
],
[
0,
0.7283076047897339,
0.75
],
[
0,
0.5925480127334595,
0.25
],
[
0.5,
0.7716923952102661,
0.25
],
[
0,
0.40745195746421814,
0.75
],
[
0.5,
0.22830761969089508,
0.75
],
[
0.5,
... | {
"a": 3.6172852516174316,
"b": 16.815786361694336,
"c": 5.348546504974365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Yb2Mg | hard_negative | false | null | 0 | 0 | -0.061949 | true | [
"metallic"
] | null |
mp-1188074 | [
"Zn",
"In"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
49,
49,
49,
49
] | 16 | 2 | [
[
0,
0.11539900302886963,
0.25
],
[
0.7567214965820312,
0.4278005063533783,
0.25
],
[
0.24327850341796875,
0.4278005063533783,
0.25
],
[
0.5,
0.38460099697113037,
0.75
],
[
0.7432785034179688,
0.0721995010972023,
0.75
],
[
0.2567214... | {
"a": 5.132038116455078,
"b": 13.027077674865723,
"c": 4.531839847564697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zn3In | hard_negative | false | null | 0 | 0.066451 | 0.066451 | true | [
"metallic"
] | null |
mp-1188109 | [
"In",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 2 | [
[
0.6213771104812622,
0,
0.25
],
[
0.3786228597164154,
0,
0.75
],
[
0.5,
0.2962705194950104,
0.5
],
[
0.5,
0.2962705194950104,
0
],
[
0.5,
0.703729510307312,
0.5
],
[
0.5,
0.703729510307312,
0
],
[
0.121377132833004,... | {
"a": 8.01350212097168,
"b": 9.794729232788086,
"c": 10.307686805725098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ho3In5 | hard_negative | false | null | 0 | 0 | -0.425337 | true | [
"metallic"
] | null |
mp-1188213 | [
"Co",
"Mo"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 20 | 2 | [
[
0.33860498666763306,
0.28999900817871094,
0.75
],
[
0.16139499843120575,
0.21000100672245026,
0.25
],
[
0.8386049866676331,
0.21000100672245026,
0.25
],
[
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mp-1188242 | [
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mp-1188370 | [
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mp-1188416 | [
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mp-1188539 | [
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mp-1188557 | [
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mp-1188678 | [
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mp-1188947 | [
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mp-1188954 | [
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mp-1189084 | [
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mp-1189230 | [
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mp-1189377 | [
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mp-1189532 | [
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mp-1189599 | [
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mp-1189763 | [
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mp-1189902 | [
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mp-1189917 | [
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mp-1189963 | [
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mp-1190005 | [
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0.636662006378173... | {
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} | 63 | Pr3Sn5 | hard_negative | false | null | 0 | 0.018012 | -0.658074 | true | [
"metallic"
] | null |
mp-1190402 | [
"Cu",
"Y"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 63 | Y2Cu3 | hard_negative | false | null | 0 | 0.606476 | 0.360209 | true | [
"metallic"
] | null |
mp-1192280 | [
"Ga",
"U"
] | [
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92,
92,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
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[
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... | {
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} | 63 | UGa | hard_negative | false | null | 0 | 0.224463 | -0.033669 | true | [
"metallic"
] | null |
mp-1192783 | [
"P",
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... | 56 | 2 | [
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[
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... | {
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} | 63 | V4P3 | hard_negative | false | null | 0 | 0 | -0.90074 | true | [
"metallic"
] | null |
mp-1193435 | [
"Na",
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50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 52 | 2 | [
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[
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0.16... | {
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"alpha": 90,
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} | 63 | Na9Sn4 | hard_negative | false | null | 0 | 0.000027 | -0.246907 | true | [
"metallic"
] | null |
mp-1193741 | [
"Ga",
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... | 56 | 2 | [
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} | 63 | Eu5Ga9 | hard_negative | false | null | 0 | 0.001383 | -0.624201 | true | [
"metallic"
] | null |
mp-1194100 | [
"O",
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] | [
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8,
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8,
8,
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8
] | 28 | 2 | [
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[
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} | 63 | Mn3O4 | hard_negative | false | null | 0 | 0.222679 | -1.82773 | true | [
"oxide",
"metallic"
] | null |
mp-1195862 | [
"Cu",
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 63 | Cu3Sn | hard_negative | false | null | 0 | 0.026857 | 0.026857 | true | [
"metallic"
] | null |
mp-1204410 | [
"V",
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] | [
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77,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 64 | 2 | [
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[
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... | {
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} | 63 | VIr | hard_negative | false | null | 0 | 0.024457 | -0.584127 | true | [
"metallic"
] | null |
mp-1205298 | [
"Si",
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65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
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[
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[
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0.7... | {
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"alpha": 90,
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} | 63 | Tb2Si3 | hard_negative | false | null | 0 | 0 | -0.732668 | true | [
"metallic"
] | null |
mp-1205322 | [
"H",
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] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
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[
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[
0.5,
... | {
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"alpha": 90,
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} | 63 | CaH2 | general_inorganic | false | null | 0.6541 | 0.0562 | -0.610681 | false | null | null |
mp-12054 | [
"B",
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] | [
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24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
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[
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Cr2B3 | hard_negative | false | null | 0 | 0.045477 | -0.31682 | true | [
"metallic"
] | null |
mp-1205455 | [
"Se",
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] | [
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50,
50,
50,
50,
50,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 63 | SnSe | hard_negative | false | null | 0 | 0.633752 | 0.180206 | true | [
"metallic"
] | null |
mp-1205810 | [
"Br",
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] | [
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63,
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63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
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[
0.5,
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0.434118956327... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuBr3 | hard_negative | false | null | 0 | 0 | -1.95754 | true | [
"halide",
"metallic"
] | null |
mp-1206669 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8,
8,
8
] | 8 | 2 | [
[
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[
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[
0,
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[
0,
0.0... | {
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"c": 4.25649881362915,
"alpha": 90,
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"gamma": 90
} | 63 | Rb2O2 | hard_negative | false | null | 0 | 0.280274 | -0.952719 | true | [
"oxide",
"metallic"
] | null |
mp-1207393 | [
"Ga",
"Zr"
] | [
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40,
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40,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
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31
] | 32 | 2 | [
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[
0,
0.704... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Zr3Ga5 | hard_negative | false | null | 0 | 0 | -0.677383 | true | [
"metallic"
] | null |
mp-1207757 | [
"Y",
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] | [
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81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32 | 2 | [
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[
0,
0.2042... | {
"a": 8.13318157196045,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Y3Tl5 | hard_negative | false | null | 0 | 0 | -0.410584 | true | [
"metallic"
] | null |
mp-1208462 | [
"Ge",
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] | [
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32,
32,
32,
32,
32,
32,
32,
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32,
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32
] | 28 | 2 | [
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[
0,... | {
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"alpha": 90,
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} | 63 | Tb3Ge4 | hard_negative | false | null | 0 | 0 | -0.881864 | true | [
"metallic"
] | null |
mp-1210753 | [
"Li",
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] | [
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3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13
] | 12 | 2 | [
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[
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[
0.5,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Li2Al | hard_negative | true | 8 | 0 | 0 | -0.181433 | true | [
"li",
"metallic"
] | null |
mp-1211097 | [
"Li",
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] | [
3,
3,
3,
3,
26,
26,
26,
26
] | 8 | 2 | [
[
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0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
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0.25
],
[
0,
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0.75
],
[
0,
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0.25
],
[
0.5,
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... | {
"a": 2.3761560916900635,
"b": 9.05488395690918,
"c": 4.560142993927002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LiFe | hard_negative | true | 4 | 0 | 0.279585 | 0.279585 | true | [
"li",
"metallic"
] | null |
mp-1212407 | [
"Hf",
"Bi"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0.5,
0.4002082049846649,
0.75
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[
0,
0.09979179501533508,
0.25
],
[
0.5,
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[
0,
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[
0,
0.4286373257637024,
0.11020209640264511
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[
0.5,
0.07136... | {
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"b": 10.80278491973877,
"c": 14.306695938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfBi | hard_negative | false | null | 0 | 0 | -0.226194 | true | [
"metallic"
] | null |
mp-1212891 | [
"Sn",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
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[
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0.5
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[
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[
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[
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[
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0.25
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[
0,
0.2055... | {
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"b": 10.468184471130371,
"c": 10.61568546295166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Eu3Sn5 | hard_negative | false | null | 0 | 0 | -0.674541 | true | [
"metallic"
] | null |
mp-1212972 | [
"In",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 2 | [
[
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0
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[
0.5,
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0
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0.5,
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[
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[
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[
0,
0.20310... | {
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"b": 9.841668128967285,
"c": 10.330146789550781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Dy3In5 | hard_negative | false | null | 0 | 0 | -0.602867 | true | [
"metallic"
] | null |
mp-1217915 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.08217549324035645,
0.75
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[
0.5,
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0.25
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[
0.5,
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0.75
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[
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[
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0.184050515294075
],
[
0,
0.25117936730384827,
0.31594946980... | {
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"b": 5.784159183502197,
"c": 23.484600067138672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TaS2 | hard_negative | false | null | 0 | 0.017533 | -1.363541 | true | [
"sulfide",
"metallic"
] | null |
mp-1232339 | [
"Li",
"C"
] | [
3,
3,
3,
3,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 52 | 2 | [
[
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[
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[
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[
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],
[
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0.... | {
"a": 4.279910087585449,
"b": 7.4118547439575195,
"c": 14.277854919433594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LiC12 | hard_negative | true | 4 | 0 | 0.000742 | -0.022525 | true | [
"li",
"metallic"
] | null |
mp-12351 | [
"Te",
"Pr"
] | [
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
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[
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[
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[
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[
0.5,
... | {
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"b": 27.041826248168945,
"c": 4.405230522155762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrTe3 | hard_negative | false | null | 0 | 0 | -1.150842 | true | [
"metallic"
] | null |
mp-1237266 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.6225680112838745,
0.25
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[
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0.75
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[
0.5,
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[
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[
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],
[
0.5,
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],
[
0.5,
... | {
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"b": 13.067184448242188,
"c": 5.834731101989746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaSi | hard_negative | false | null | 0 | 0.51271 | 0.12673 | true | [
"metallic"
] | null |
mp-12607 | [
"Pr",
"Pt"
] | [
59,
59,
59,
59,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0.13731160759925842,
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[
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0.75
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[
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[
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[
0,
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0.25
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[
0.5,
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],
[
0.5,
... | {
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"b": 10.938824653625488,
"c": 4.554789066314697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrPt | hard_negative | false | null | 0 | 0.001958 | -1.10201 | true | [
"metallic"
] | null |
mp-12684 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
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0.8226125836372375,
0.75
],
[
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],
[
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0.75
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[
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0.8226125836372375,
0.25
],
[
0.8357134461402893,
0.32261255383491516,... | {
"a": 7.794617652893066,
"b": 9.471441268920898,
"c": 5.742278099060059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaAl | hard_negative | false | null | 0 | 0 | -0.470005 | true | [
"metallic"
] | null |
mp-1271281 | [
"N",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
7,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
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[
0,
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[
0,
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],
[
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],
[
0,
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],
[
0.5,
0.3640... | {
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"b": 10.533188819885254,
"c": 10.357992172241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sb3N5 | hard_negative | false | null | 0.0929 | 0.523568 | 0.523568 | false | null | null |
mp-12723 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6402559876441956,
0.25
],
[
0,
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[
0,
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[
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[
0.5,
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0.25
],
[
0,
0.5811725854873657,
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],
[
0,
0... | {
"a": 3.9864389896392822,
"b": 11.155129432678223,
"c": 4.5487542152404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaAu | hard_negative | false | null | 0 | 0 | -0.854996 | true | [
"metallic"
] | null |
mp-12751 | [
"Ni",
"Pu"
] | [
94,
94,
94,
94,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0.8538029193878174,
0.75
],
[
0.5,
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0.25
],
[
0.5,
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[
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[
0,
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0.75
],
[
0.5,
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0.25
],
[
0.5,
0... | {
"a": 3.590139389038086,
"b": 10.346980094909668,
"c": 4.1793622970581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PuNi | hard_negative | false | null | 0 | 0.184872 | 0.101325 | true | [
"metallic"
] | null |
mp-12754 | [
"Pt",
"Th"
] | [
90,
90,
90,
90,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6359139084815979,
0.25
],
[
0,
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[
0,
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[
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[
0.5,
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0.25
],
[
0,
0.5961366295814514,
0.75
],
[
0,
0.4... | {
"a": 3.9256398677825928,
"b": 11.306456565856934,
"c": 4.449012279510498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThPt | hard_negative | false | null | 0 | 0 | -1.330774 | true | [
"metallic"
] | null |
mp-12755 | [
"Rh",
"Th"
] | [
90,
90,
90,
90,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0.8646367788314819,
0.75
],
[
0.5,
0.6353632211685181,
0.25
],
[
0.5,
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[
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],
[
0,
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0.75
],
[
0.5,
0.9010049700737,
0.25
],
[
0.5,
0.098... | {
"a": 3.8978660106658936,
"b": 11.65587043762207,
"c": 4.099063396453857,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThRh | hard_negative | false | null | 0 | 0 | -1.00824 | true | [
"metallic"
] | null |
mp-12774 | [
"Ir",
"Th"
] | [
90,
90,
90,
90,
77,
77,
77,
77
] | 8 | 2 | [
[
0,
0.8635826110839844,
0.75
],
[
0.5,
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0.25
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[
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[
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[
0,
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],
[
0.5,
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0.25
],
[
0.5,
... | {
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"b": 11.427123069763184,
"c": 4.213332176208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThIr | hard_negative | false | null | 0 | 0 | -1.122721 | true | [
"metallic"
] | null |
mp-12775 | [
"Ru",
"Th"
] | [
90,
90,
90,
90,
44,
44,
44,
44
] | 8 | 2 | [
[
0.5,
0.6361837387084961,
0.25
],
[
0,
0.8638162612915039,
0.75
],
[
0,
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[
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[
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0.25
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[
0,
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0.75
],
[
0,
0.4... | {
"a": 3.8590383529663086,
"b": 11.706033706665039,
"c": 3.9566478729248047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThRu | hard_negative | false | null | 0 | 0 | -0.548035 | true | [
"metallic"
] | null |
mp-12899 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.8593944907188416,
0.25
],
[
0.5,
0.6406055092811584,
0.75
],
[
0.5,
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[
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[
0,
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],
[
0.5,
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0.75
],
[
0.5,
... | {
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"b": 10.470354080200195,
"c": 3.802410364151001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoSi | hard_negative | false | null | 0 | 0.00268 | -0.893757 | true | [
"metallic"
] | null |
mp-12910 | [
"S",
"Ge"
] | [
32,
32,
32,
32,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0.13830015063285828,
0.25
],
[
0.5,
0.3616998493671417,
0.75
],
[
0.5,
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0.25
],
[
0,
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],
[
0,
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0.25
],
[
0.5,
0.14909672737121582,
0.75
],
[
0.5,
... | {
"a": 3.8682379722595215,
"b": 11.057995796203613,
"c": 3.861750602722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GeS | general_inorganic | false | null | 0.5488 | 0.076154 | -0.425033 | false | [
"sulfide"
] | null |
mp-13010 | [
"Y",
"Sn"
] | [
39,
39,
39,
39,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
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0.75
],
[
0,
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0.25
],
[
0,
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],
[
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],
[
0.5,
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],
[
0,
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],
[
0,
... | {
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"b": 16.633262634277344,
"c": 4.3214263916015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YSn2 | hard_negative | false | null | 0 | 0 | -0.595893 | true | [
"metallic"
] | null |
mp-13037 | [
"Ge",
"Tm"
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
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0.25
],
[
0.5,
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],
[
0.5,
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0.25
],
[
0,
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],
[
0,
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0.25
],
[
0.5,
0.9498835802078247,
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],
[
0,
0.7... | {
"a": 3.945937156677246,
"b": 16.097640991210938,
"c": 3.8580939769744873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmGe2 | hard_negative | false | null | 0 | 0 | -0.597021 | true | [
"metallic"
] | null |
mp-13134 | [
"O",
"Ga"
] | [
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31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 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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0.25
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[
0.5,
0.5,
0
],
[
0.5,
0.5,
... | {
"a": 2.820389986038208,
"b": 9.394392013549805,
"c": 7.284028053283691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ga2O3 | general_inorganic | false | null | 1.2044 | 0.284075 | -1.984922 | false | [
"oxide"
] | null |
mp-1326275 | [
"O",
"Fe"
] | [
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26,
26,
26,
26,
26,
26,
26,
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26,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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[
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0
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[
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[
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"b": 10.11559009552002,
"c": 19.080610275268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Fe5O7 | general_inorganic | false | null | 1.0353 | 0.211927 | -1.457569 | false | [
"oxide"
] | null |
mp-1341 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
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0
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[
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0,
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[
0,
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0
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[
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[
0,
0.7467638850212097,
... | {
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"b": 12.526163101196289,
"c": 7.759016513824463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Te2Rh3 | hard_negative | false | null | 0 | 0.018871 | -0.285971 | true | [
"metallic"
] | null |
mp-13450 | [
"Sb",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
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[
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[
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[
0.5,
0.4287426769733429,
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[
0,
0.0712... | {
"a": 3.7831432819366455,
"b": 10.40090274810791,
"c": 13.952621459960938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfSb | hard_negative | false | null | 0 | 0 | -0.612925 | true | [
"metallic"
] | null |
mp-1345171 | [
"O",
"W"
] | [
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74,
74,
74,
74,
74,
74,
74,
74,
74,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
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[
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0,
0
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[
0,
0,
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[
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[
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[
0,
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... | {
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"c": 18.689897537231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | W5O7 | hard_negative | false | null | 0 | 0.854595 | -0.927488 | true | [
"oxide",
"metallic"
] | null |
mp-13453 | [
"Be",
"Pd"
] | [
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4,
4,
4,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 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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"c": 7.6324849128723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BePd3 | hard_negative | false | null | 0 | 0 | -0.38198 | true | [
"metallic"
] | null |
mp-13495 | [
"Zr",
"Pd"
] | [
40,
40,
40,
40,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.35918188095092773,
0.75
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[
0,
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0.25
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[
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[
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[
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[
0,
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[
0,
... | {
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"c": 4.332502365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrPd | hard_negative | false | null | 0 | 0 | -0.693101 | true | [
"metallic"
] | null |
mp-1368296 | [
"O",
"Re"
] | [
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75,
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75,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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[
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0.25
],
[
0.24512949585914612,
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... | {
"a": 5.241382122039795,
"b": 18.367794036865234,
"c": 5.405921936035156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Re2O7 | hard_negative | false | null | 0 | 0.121305 | -1.904564 | true | [
"oxide",
"metallic"
] | null |
mp-13683 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
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[
0,
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[
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[
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[
0,
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0.75
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[
0.5,
... | {
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"b": 14.975676536560059,
"c": 3.752802848815918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfGe2 | hard_negative | false | null | 0 | 0 | -0.485122 | true | [
"metallic"
] | null |
mp-1371699 | [
"O",
"Mo"
] | [
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42,
42,
42,
42,
42,
42,
42,
42,
42,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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[
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[
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[
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[
0.5,
0.4000680148601532,
0.14356200397014618
... | {
"a": 3.2873198986053467,
"b": 10.846721649169922,
"c": 16.224853515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mo2O3 | general_inorganic | false | null | 0.5236 | 0.329072 | -1.490328 | false | [
"oxide"
] | null |
mp-1371977 | [
"O",
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] | [
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25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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[
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[
0,
0.865073025226593,
0.9237719774246216... | {
"a": 2.8997819423675537,
"b": 9.427568435668945,
"c": 9.590060234069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MnO2 | hard_negative | false | null | 0 | 0.223135 | -1.599393 | true | [
"oxide",
"metallic"
] | null |
mp-1372094 | [
"O",
"W"
] | [
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74,
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74,
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74,
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8,
8,
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] | 40 | 2 | [
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],
[
0.5,
0.4040670096874237,
0.13151599466800... | {
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"c": 15.798301696777344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | W2O3 | general_inorganic | false | null | 0.2057 | 0.873319 | -0.959681 | false | [
"oxide"
] | null |
mp-1378486 | [
"O",
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] | [
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8,
8,
8,
8,
8,
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] | 40 | 2 | [
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[
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[
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[
0.5,
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0.1472990065813... | {
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"b": 9.909294128417969,
"c": 15.917064666748047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Fe2O3 | general_inorganic | false | null | 0.5554 | 0.275173 | -1.431918 | false | [
"oxide"
] | null |
mp-1379 | [
"S",
"Sn"
] | [
50,
50,
50,
50,
16,
16,
16,
16
] | 8 | 2 | [
[
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[
0,
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[
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[
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[
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[
0.5,
... | {
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"c": 5.707540988922119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SnS | general_inorganic | false | null | 1.1323 | 0.076158 | -0.395923 | false | [
"sulfide"
] | null |
mp-1386640 | [
"O",
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] | [
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22,
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8,
8,
8,
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] | 24 | 2 | [
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[
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[
0,
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... | {
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"c": 10.235222816467285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TiO2 | general_inorganic | false | null | 2.5135 | 0.153265 | -3.35479 | false | [
"oxide"
] | null |
mp-14019 | [
"B",
"Ni"
] | [
28,
28,
28,
28,
5,
5,
5,
5
] | 8 | 2 | [
[
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[
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[
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[
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[
0,
... | {
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"c": 2.965693712234497,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NiB | hard_negative | false | null | 0 | 0.001846 | -0.240704 | true | [
"metallic"
] | null |
mp-1405 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
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[
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[
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[
0,
... | {
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"c": 3.9560751914978027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbGe | hard_negative | false | null | 0 | 0 | -0.984651 | true | [
"metallic"
] | null |
mp-1448 | [
"Ga",
"Nd"
] | [
60,
60,
60,
60,
31,
31,
31,
31
] | 8 | 2 | [
[
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[
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[
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],
[
0.5,
... | {
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"c": 4.178311347961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdGa | hard_negative | false | null | 0 | 0 | -0.693133 | true | [
"metallic"
] | null |
mp-1470 | [
"O",
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] | [
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41,
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41,
41,
41,
8,
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8,
... | 164 | 2 | [
[
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[
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[
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],
[
0.5,
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"c": 29.500856399536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nb12O29 | hard_negative | false | null | 0 | 0 | -3.03909 | true | [
"oxide",
"metallic"
] | null |
mp-1480 | [
"Si",
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] | [
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14,
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
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14,
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14
] | 28 | 2 | [
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],
[
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"b": 10.476386070251465,
"c": 12.007895469665527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaSi6 | hard_negative | false | null | 0 | 0.116359 | -0.020854 | true | [
"metallic"
] | null |
mp-1507 | [
"Te",
"Hg"
] | [
80,
80,
80,
80,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.1569499969482422,
0.75
],
[
0.5,
0.8430500030517578,
0.25
],
[
0,
0.6569499969482422,
0.75
],
[
0,
0.3430500030517578,
0.25
],
[
0.5,
0.7151910066604614,
0.75
],
[
0.5,
0.2848089933395386,
0.25
],
[
0,
0... | {
"a": 5.9850358963012695,
"b": 6.9338579177856445,
"c": 5.798157215118408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HgTe | hard_negative | false | null | 0 | 0.169059 | -0.021078 | true | [
"metallic"
] | null |
mp-1515 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.10591187328100204,
0.75
],
[
0.5,
0.39408811926841736,
0.25
],
[
0.5,
0.6059118509292603,
0.75
],
[
0,
0.8940881490707397,
0.25
],
[
0.5,
0.05146142095327377,
0.25
],
[
0,
0.44853857159614563,
0.75
],
[
0.5,
... | {
"a": 3.6834843158721924,
"b": 14.871136665344238,
"c": 3.673251152038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrSi2 | hard_negative | false | null | 0 | 0 | -0.65717 | true | [
"metallic"
] | null |
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