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-21502 | [
"B",
"Rh"
] | [
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.25,
0.7327449917793274,
0.6008470058441162
],
[
0.25,
0.2327450066804886,
0.8991529941558838
],
[
0.75,
0.7672550082206726,
0.10084699839353561
],
[
0.75,
0.2672550082206726,
0.3991529941558838
],
[
0.25,
0.5069169998168945,
0.350683003... | {
"a": 3.845643997192383,
"b": 5.399878025054932,
"c": 6.788340091705322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BRh2 | hard_negative | false | null | 0 | 0.074467 | -0.231795 | true | [
"metallic"
] | null |
mp-21559 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 36 | 2 | [
[
0.25,
0.6086899042129517,
0.9847143292427063
],
[
0.75,
0.39131009578704834,
0.015285680070519447
],
[
0.75,
0.10868991166353226,
0.5152856707572937
],
[
0.25,
0.8913100957870483,
0.4847143292427063
],
[
0.25,
0.07781718671321869,
0.64546... | {
"a": 3.862879753112793,
"b": 10.725953102111816,
"c": 20.035511016845703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Zr2Te | hard_negative | false | null | 0 | 0.001377 | -0.745707 | true | [
"metallic"
] | null |
mp-21576 | [
"Sc",
"Te"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 36 | 2 | [
[
0.25,
0.8944737315177917,
0.4910884201526642
],
[
0.75,
0.10552629083395004,
0.5089116096496582
],
[
0.75,
0.39447370171546936,
0.008911579847335815
],
[
0.25,
0.6055262684822083,
0.9910883903503418
],
[
0.25,
0.06858380883932114,
0.63609... | {
"a": 3.9519572257995605,
"b": 10.719386100769043,
"c": 20.257570266723633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc2Te | hard_negative | false | null | 0 | 0 | -0.962075 | true | [
"metallic"
] | null |
mp-21673 | [
"Ge",
"Pt"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.8725392818450928,
0.75,
0.006250020116567612
],
[
0.37253931164741516,
0.25,
0.4937499761581421
],
[
0.12746070325374603,
0.25,
0.9937499761581421
],
[
0.6274607181549072,
0.75,
0.5062500238418579
],
[
0.37834182381629944,
0.75,
0.00863... | {
"a": 6.912374019622803,
"b": 7.5853142738342285,
"c": 12.29927921295166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ge2Pt3 | hard_negative | false | null | 0 | 0 | -0.456285 | true | [
"metallic"
] | null |
mp-21674 | [
"Ir",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0.6994029879570007,
0.029249999672174454,
0.75
],
[
0.19940300285816193,
0.47075000405311584,
0.75
],
[
0.8005970120429993,
0.5292500257492065,
0.25
],
[
0.30059701204299927,
0.9707499742507935,
0.25
],
[
0.8552349805831909,
0.665024995803833... | {
"a": 6.835497856140137,
"b": 7.525338172912598,
"c": 14.137057304382324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pu5Ir4 | hard_negative | false | null | 0 | 0.762632 | 0.642062 | true | [
"metallic"
] | null |
mp-21681 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.01953200064599514,
0.3247680068016052,
0.08617399632930756
],
[
0.5195320248603821,
0.17523199319839478,
0.41382598876953125
],
[
0.4804680049419403,
0.8247680068016052,
0.9138259887695312
],
[
0.9804679751396179,
0.6752319931983948,
0.5861740112304688... | {
"a": 6.778209209442139,
"b": 6.84453010559082,
"c": 13.244573593139648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb5Ge4 | hard_negative | false | null | 0 | 0.049223 | -0.398227 | true | [
"metallic"
] | null |
mp-21691 | [
"La",
"Pb"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
[
0.8835572004318237,
0.6584181785583496,
0.1159985288977623
],
[
0.38355720043182373,
0.8415818214416504,
0.3840014636516571
],
[
0.6164427995681763,
0.15841816365718842,
0.8840014934539795
],
[
0.11644279956817627,
0.3415818512439728,
0.6159985065460205
... | {
"a": 8.59578800201416,
"b": 8.703350067138672,
"c": 16.36229133605957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | La5Pb4 | hard_negative | false | null | 0 | 0 | -0.620068 | true | [
"metallic"
] | null |
mp-21693 | [
"Sn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.12353400141000748,
0.3370859920978546,
0.12230899930000305
],
[
0.6235340237617493,
0.1629139930009842,
0.37769100069999695
],
[
0.3764660060405731,
0.837086021900177,
0.8776909708976746
],
[
0.8764659762382507,
0.662913978099823,
0.6223090291023254
... | {
"a": 8.34729290008545,
"b": 8.45925235748291,
"c": 15.963947296142578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce5Sn4 | hard_negative | false | null | 0 | 0 | -0.574531 | true | [
"metallic"
] | null |
mp-21717 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.9420009851455688,
0.563746988773346,
0.19095900654792786
],
[
0.05799899995326996,
0.43625301122665405,
0.8090410232543945
],
[
0.42303600907325745,
0.75,
0.12790299952030182
],
[
0.6977729797363281,
0.75,
0.8005980253219604
],
[
0.802227020263... | {
"a": 4.517343997955322,
"b": 6.857111930847168,
"c": 11.762106895446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Fe7C3 | hard_negative | false | null | 0 | 0.065184 | 0.065184 | true | [
"metallic"
] | null |
mp-2173 | [
"O",
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.25,
0.7147217988967896,
0.24540188908576965
],
[
0.75,
0.28527817130088806,
0.754598081111908
],
[
0.75,
0.21472181379795074,
0.25459811091423035
],
[
0.25,
0.7852782011032104,
0.745401918888092
],
[
0.25,
0.3502156436443329,
0.40160390... | {
"a": 4.889991760253906,
"b": 7.2067646980285645,
"c": 9.191594123840332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P2O5 | general_inorganic | false | null | 4.8374 | 0 | -2.449046 | false | [
"oxide",
"phosphate"
] | null |
mp-21799 | [
"P",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | [
[
0.25,
0.8785430192947388,
0.7245640158653259
],
[
0.75,
0.44363901019096375,
0.6525949835777283
],
[
0.75,
0.05636100098490715,
0.15259499847888947
],
[
0.25,
0.9436389803886414,
0.8474050164222717
],
[
0.25,
0.6910920143127441,
0.4550690... | {
"a": 3.417567014694214,
"b": 11.552804946899414,
"c": 25.52944564819336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ta5P3 | hard_negative | false | null | 0 | 0.029598 | -0.809665 | true | [
"metallic"
] | null |
mp-21833 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 56 | 2 | [
[
0.75,
0.7019659876823425,
0.613506019115448
],
[
0.25,
0.29803401231765747,
0.3864940106868744
],
[
0.75,
0.20196600258350372,
0.886493980884552
],
[
0.25,
0.7980340123176575,
0.11350599676370621
],
[
0.75,
0.9907649755477905,
0.172305002... | {
"a": 3.1637001037597656,
"b": 12.510580062866211,
"c": 20.568086624145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mo4P3 | hard_negative | false | null | 0 | 0.013805 | -0.582937 | true | [
"metallic"
] | null |
mp-21911 | [
"P",
"Ru"
] | [
15,
15,
15,
15,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.25,
0.7498752474784851,
0.6107260584831238
],
[
0.75,
0.2501247227191925,
0.38927391171455383
],
[
0.25,
0.2498752772808075,
0.8892739415168762
],
[
0.75,
0.7501247525215149,
0.11072608083486557
],
[
0.75,
0.013175680302083492,
0.650088... | {
"a": 3.865694761276245,
"b": 5.844236850738525,
"c": 6.997111797332764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PRu2 | hard_negative | false | null | 0 | 0 | -0.432612 | true | [
"metallic"
] | null |
mp-22033 | [
"Ti",
"Sb"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.29391998052597046,
0.9373762607574463,
0.055247288197278976
],
[
0.7939199805259705,
0.06262371689081192,
0.4447527229785919
],
[
0.7060800194740295,
0.4373762905597687,
0.9447526931762695
],
[
0.20608001947402954,
0.5626237392425537,
0.555247306823730... | {
"a": 7.193253040313721,
"b": 8.337128639221191,
"c": 10.207552909851074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ti5Sb3 | hard_negative | false | null | 0 | 0 | -0.546713 | true | [
"metallic"
] | null |
mp-22072 | [
"F",
"Yb"
] | [
70,
70,
70,
70,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.9486967921257019,
0.631693959236145,
0.75
],
[
0.4486967921257019,
0.868306040763855,
0.25
],
[
0.5513032078742981,
0.1316939890384674,
0.75
],
[
0.0513032004237175,
0.3683060109615326,
0.25
],
[
0.10850312560796738,
0.9711199402809143,
... | {
"a": 4.432726860046387,
"b": 6.070577621459961,
"c": 6.6943583488464355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbF3 | hard_negative | false | null | 0 | 0 | -4.52432 | true | [
"halide",
"metallic"
] | null |
mp-22079 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
45,
45,
45,
45
] | 8 | 2 | [
[
0.25,
0.6966578364372253,
0.08630567789077759
],
[
0.75,
0.30334219336509705,
0.9136943221092224
],
[
0.25,
0.19665782153606415,
0.4136943221092224
],
[
0.75,
0.8033421635627747,
0.5863056778907776
],
[
0.25,
0.4982497990131378,
0.6951419... | {
"a": 3.6132991313934326,
"b": 5.683115482330322,
"c": 6.094708442687988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AsRh | hard_negative | false | null | 0 | 0.026918 | -0.524296 | true | [
"metallic"
] | null |
mp-22126 | [
"S",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.31417128443717957,
0.9888847470283508
],
[
0.75,
0.685828685760498,
0.011115239933133125
],
[
0.75,
0.814171314239502,
0.5111152529716492
],
[
0.25,
0.18582871556282043,
0.48888474702835083
],
[
0.25,
0.5101000070571899,
0.3073697... | {
"a": 3.9006998538970947,
"b": 10.688950538635254,
"c": 10.819563865661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | U2S3 | hard_negative | false | null | 0 | 0 | -1.919879 | true | [
"sulfide",
"metallic"
] | null |
mp-22204 | [
"P",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15
] | 12 | 2 | [
[
0.75,
0.5371105074882507,
0.6683213710784912
],
[
0.25,
0.46288949251174927,
0.3316786289215088
],
[
0.75,
0.03711051121354103,
0.8316786289215088
],
[
0.25,
0.9628894925117493,
0.1683213710784912
],
[
0.25,
0.8593795299530029,
0.56502223... | {
"a": 3.4471867084503174,
"b": 5.734521865844727,
"c": 6.436023712158203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Co2P | hard_negative | false | null | 0 | 0 | -0.406339 | true | [
"metallic"
] | null |
mp-22239 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
45,
45,
45,
45
] | 8 | 2 | [
[
0.75,
0.8082609176635742,
0.4364255964756012
],
[
0.25,
0.1917390674352646,
0.5635743737220764
],
[
0.75,
0.3082609474658966,
0.06357438862323761
],
[
0.25,
0.6917390823364258,
0.9364256262779236
],
[
0.75,
0.9954449534416199,
0.796616852... | {
"a": 3.2939083576202393,
"b": 5.672703266143799,
"c": 6.457499980926514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeRh | hard_negative | false | null | 0 | 0 | -0.561751 | true | [
"metallic"
] | null |
mp-22240 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
33,
33,
33,
33
] | 8 | 2 | [
[
0.75,
0.9967100024223328,
0.8102020025253296
],
[
0.25,
0.003289999905973673,
0.1897979974746704
],
[
0.75,
0.49671000242233276,
0.6897979974746704
],
[
0.25,
0.5032899975776672,
0.3102020025253296
],
[
0.75,
0.803525984287262,
0.41883099... | {
"a": 3.4226748943328857,
"b": 5.557220935821533,
"c": 6.035141944885254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnAs | hard_negative | false | null | 0 | 0 | -0.265071 | true | [
"metallic"
] | null |
mp-22270 | [
"P",
"Co"
] | [
27,
27,
27,
27,
15,
15,
15,
15
] | 8 | 2 | [
[
0.25,
0.4989146292209625,
0.6974886059761047
],
[
0.75,
0.5010853409767151,
0.30251142382621765
],
[
0.25,
0.9989146590232849,
0.8025113940238953
],
[
0.75,
0.0010853599524125457,
0.19748859107494354
],
[
0.25,
0.6916517615318298,
0.08161... | {
"a": 3.2487359046936035,
"b": 5.025745868682861,
"c": 5.502630233764648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CoP | hard_negative | false | null | 0 | 0 | -0.50038 | true | [
"metallic"
] | null |
mp-2242 | [
"S",
"Ge"
] | [
32,
32,
32,
32,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.3668910562992096,
0.8722463250160217
],
[
0.75,
0.6331089735031128,
0.12775366008281708
],
[
0.75,
0.8668910264968872,
0.6277536749839783
],
[
0.25,
0.1331089437007904,
0.3722463548183441
],
[
0.25,
0.5147881507873535,
0.654830694... | {
"a": 3.603140354156494,
"b": 4.523125171661377,
"c": 10.78075122833252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeS | general_inorganic | false | null | 1.2376 | 0 | -0.501187 | false | [
"sulfide"
] | null |
mp-22536 | [
"S",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
0.9262868165969849,
0.75,
0.5087583661079407
],
[
0.42628681659698486,
0.25,
0.9912416338920593
],
[
0.07371318340301514,
0.25,
0.4912416338920593
],
[
0.5737131834030151,
0.75,
0.008758359588682652
],
[
0.4793630540370941,
0.9993712306022644... | {
"a": 7.468607425689697,
"b": 8.020071983337402,
"c": 11.9187650680542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | U3S5 | hard_negative | false | null | 0 | 0 | -1.908875 | true | [
"sulfide",
"metallic"
] | null |
mp-22585 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.75,
0.7851768732070923,
0.10481607913970947
],
[
0.25,
0.2148231565952301,
0.8951839208602905
],
[
0.75,
0.2851768434047699,
0.3951839208602905
],
[
0.25,
0.7148231267929077,
0.6048160791397095
],
[
0.75,
0.4700789153575897,
0.703395068... | {
"a": 4.012628555297852,
"b": 5.498996734619141,
"c": 7.584166526794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeRh2 | hard_negative | false | null | 0 | 0 | -0.470515 | true | [
"metallic"
] | null |
mp-22626 | [
"F",
"Os"
] | [
76,
76,
76,
76,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.5878521203994751,
0.75,
0.6265167593955994
],
[
0.0878521129488945,
0.25,
0.8734832406044006
],
[
0.4121478796005249,
0.25,
0.37348324060440063
],
[
0.9121478796005249,
0.75,
0.12651674449443817
],
[
0.2598226070404053,
0.09624551236629486,... | {
"a": 4.921504974365234,
"b": 8.465357780456543,
"c": 9.28315258026123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | OsF6 | hard_negative | false | null | 0 | 0 | -1.780746 | true | [
"halide",
"metallic"
] | null |
mp-22646 | [
"Pd",
"In"
] | [
49,
49,
49,
49,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.8246431350708008,
0.5995030999183655
],
[
0.75,
0.17535685002803802,
0.40049687027931213
],
[
0.25,
0.32464316487312317,
0.9004969000816345
],
[
0.75,
0.6753568649291992,
0.09950312227010727
],
[
0.25,
0.9284505844116211,
0.268968... | {
"a": 4.220592021942139,
"b": 5.686373233795166,
"c": 8.306092262268066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | InPd2 | hard_negative | false | null | 0 | 0 | -0.551891 | true | [
"metallic"
] | null |
mp-22735 | [
"Ca",
"Sn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50
] | 12 | 2 | [
[
0.75,
0.3434683382511139,
0.07036054134368896
],
[
0.25,
0.6565316319465637,
0.929639458656311
],
[
0.75,
0.8434683680534363,
0.42963945865631104
],
[
0.25,
0.1565316617488861,
0.570360541343689
],
[
0.75,
0.4773220717906952,
0.6828534603... | {
"a": 5.066794395446777,
"b": 7.94400691986084,
"c": 9.560258865356445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Sn | hard_negative | false | null | 0.0559 | 0 | -0.647289 | false | null | null |
mp-2275 | [
"F",
"U"
] | [
92,
92,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.5754196047782898,
0.75,
0.6289325952529907
],
[
0.07541962713003159,
0.25,
0.8710674047470093
],
[
0.4245803654193878,
0.25,
0.37106743454933167
],
[
0.9245803952217102,
0.75,
0.12893256545066833
],
[
0.5840470790863037,
0.4125981628894806,... | {
"a": 5.067300796508789,
"b": 8.728813171386719,
"c": 9.641185760498047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | UF6 | general_inorganic | false | null | 2.7943 | 0 | -3.482457 | false | [
"halide"
] | null |
mp-22856 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.3263441324234009,
0.01755371503531933
],
[
0.75,
0.6736558675765991,
0.9824463129043579
],
[
0.75,
0.8263441324234009,
0.4824462831020355
],
[
0.25,
0.17365588247776031,
0.5175536870956421
],
[
0.75,
0.03264082968235016,
0.1564717... | {
"a": 3.997793674468994,
"b": 11.16061782836914,
"c": 11.59359073638916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Bi2S3 | general_inorganic | false | null | 1.3618 | 0 | -0.414615 | false | [
"sulfide"
] | null |
mp-22872 | [
"Cl",
"Sb"
] | [
51,
51,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.9812638759613037,
0.012743989937007427,
0.75
],
[
0.4812638759613037,
0.4872560203075409,
0.25
],
[
0.5187361240386963,
0.5127440094947815,
0.75
],
[
0.018736129626631737,
0.9872559905052185,
0.25
],
[
0.12967108190059662,
0.173112705349922... | {
"a": 6.445856094360352,
"b": 8.280031204223633,
"c": 9.260970115661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SbCl3 | general_inorganic | false | null | 3.7476 | 0 | -0.944304 | false | [
"halide"
] | null |
mp-22876 | [
"I",
"Cs"
] | [
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.25,
0.46818333864212036,
0.8228462934494019
],
[
0.75,
0.5318166613578796,
0.17715372145175934
],
[
0.75,
0.9681833386421204,
0.6771537065505981
],
[
0.25,
0.03181666135787964,
0.32284629344940186
],
[
0.25,
0.36411428451538086,
0.16563... | {
"a": 7.012399673461914,
"b": 10.332710266113281,
"c": 11.117045402526855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CsI3 | general_inorganic | false | null | 1.6766 | 0 | -1.113519 | false | [
"halide"
] | null |
mp-22887 | [
"Cl",
"Eu"
] | [
63,
63,
63,
63,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.25,
0.24634185433387756,
0.8893676400184631
],
[
0.75,
0.7536581754684448,
0.11063235253095627
],
[
0.25,
0.7463418245315552,
0.6106323599815369
],
[
0.75,
0.25365814566612244,
0.38936764001846313
],
[
0.25,
0.01906611956655979,
0.16328... | {
"a": 4.515354156494141,
"b": 7.496682167053223,
"c": 8.977240562438965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuCl2 | general_inorganic | false | null | 1.2144 | 0 | -2.673461 | false | [
"halide"
] | null |
mp-22908 | [
"Cl",
"Bi"
] | [
83,
83,
83,
83,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.508987545967102,
0.5613659024238586,
0.75
],
[
0.49101248383522034,
0.43863406777381897,
0.25
],
[
0.991012454032898,
0.06136592850089073,
0.75
],
[
0.008987530134618282,
0.9386340975761414,
0.25
],
[
0.6403676271438599,
0.3273797631263733,... | {
"a": 6.3985748291015625,
"b": 7.709410190582275,
"c": 8.870482444763184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BiCl3 | general_inorganic | false | null | 3.3934 | 0 | -1.044262 | false | [
"halide"
] | null |
mp-23164 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.9621280431747437,
0.8492118120193481
],
[
0.75,
0.03787197917699814,
0.15078817307949066
],
[
0.75,
0.46212801337242126,
0.6507881879806519
],
[
0.25,
0.5378719568252563,
0.34921181201934814
],
[
0.25,
0.170521542429924,
0.5187937... | {
"a": 4.138744354248047,
"b": 11.6107816696167,
"c": 12.236226081848145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Bi2Se3 | general_inorganic | false | null | 0.9578 | 0.01471 | -0.419367 | false | null | null |
mp-23179 | [
"Ni",
"Bi"
] | [
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0.25,
0.08646249771118164,
0.48228251934051514
],
[
0.75,
0.9135375022888184,
0.5177174806594849
],
[
0.25,
0.5864624977111816,
0.017717480659484863
],
[
0.75,
0.41353750228881836,
0.9822825193405151
],
[
0.75,
0.19564703106880188,
0.6095... | {
"a": 4.108058929443359,
"b": 8.964273452758789,
"c": 11.777563095092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiBi3 | hard_negative | false | null | 0 | 0.036121 | 0.036121 | true | [
"metallic"
] | null |
mp-23199 | [
"Cl",
"Ba"
] | [
56,
56,
56,
56,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.25,
0.24867181479930878,
0.882972240447998
],
[
0.75,
0.75132817029953,
0.11702778190374374
],
[
0.25,
0.74867182970047,
0.617027759552002
],
[
0.75,
0.25132817029953003,
0.38297221064567566
],
[
0.25,
0.02838744968175888,
0.17083367705... | {
"a": 4.771397590637207,
"b": 7.917745590209961,
"c": 9.52417278289795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaCl2 | general_inorganic | false | null | 5.1132 | 0.006786 | -2.961453 | false | [
"halide"
] | null |
mp-23230 | [
"P",
"Cl"
] | [
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.9262387156486511,
0.9806584715843201,
0.75
],
[
0.4262387156486511,
0.5193415284156799,
0.25
],
[
0.5737612843513489,
0.48065850138664246,
0.75
],
[
0.07376129180192947,
0.019341500476002693,
0.25
],
[
0.7410373091697693,
0.9030888676643372... | {
"a": 6.221855163574219,
"b": 8.178788185119629,
"c": 9.521245956420898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PCl3 | general_inorganic | false | null | 4.051 | 0 | -0.730295 | false | [
"halide"
] | null |
mp-23237 | [
"F",
"Bi"
] | [
83,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.9562492370605469,
0.6353370547294617,
0.75
],
[
0.4562492072582245,
0.8646629452705383,
0.25
],
[
0.5437507629394531,
0.13533703982830048,
0.75
],
[
0.04375078156590462,
0.36466294527053833,
0.25
],
[
0.3685321509838104,
0.16554225981235504... | {
"a": 4.674822807312012,
"b": 6.547647476196289,
"c": 7.068339824676514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BiF3 | general_inorganic | false | null | 4.6808 | 0 | -2.621526 | false | [
"halide"
] | null |
mp-23260 | [
"I",
"Ba"
] | [
56,
56,
56,
56,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.25,
0.2469966560602188,
0.884152352809906
],
[
0.75,
0.7530033588409424,
0.11584766209125519
],
[
0.25,
0.7469966411590576,
0.615847647190094
],
[
0.75,
0.2530033588409424,
0.384152352809906
],
[
0.25,
0.023796379566192627,
0.1657875627... | {
"a": 5.372416973114014,
"b": 8.996315956115723,
"c": 10.82613468170166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaI2 | general_inorganic | false | null | 3.4525 | 0 | -2.050705 | false | [
"halide"
] | null |
mp-23291 | [
"Cl",
"Pb"
] | [
82,
82,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.25,
0.2636526823043823,
0.9094460010528564
],
[
0.75,
0.7363473176956177,
0.09055402129888535
],
[
0.25,
0.7636526823043823,
0.5905539989471436
],
[
0.75,
0.23634730279445648,
0.40944597125053406
],
[
0.25,
0.4827689826488495,
0.1576476... | {
"a": 4.5480265617370605,
"b": 7.671511650085449,
"c": 9.171109199523926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbCl2 | general_inorganic | false | null | 3.7939 | 0 | -1.308738 | false | [
"halide"
] | null |
mp-2369 | [
"Pd",
"Sn"
] | [
50,
50,
50,
50,
46,
46,
46,
46
] | 8 | 2 | [
[
0.75,
0.8072153925895691,
0.5933119654655457
],
[
0.25,
0.19278459250926971,
0.40668806433677673
],
[
0.75,
0.3072154223918915,
0.9066880345344543
],
[
0.25,
0.6927846074104309,
0.09331195056438446
],
[
0.75,
0.9912226796150208,
0.1938214... | {
"a": 4.006202697753906,
"b": 6.004597187042236,
"c": 6.5018310546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnPd | hard_negative | false | null | 0 | 0 | -0.501837 | true | [
"metallic"
] | null |
mp-23712 | [
"H",
"Mg"
] | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.25,
0.7484840154647827,
0.39674100279808044
],
[
0.75,
0.2515160143375397,
0.6032590270042419
],
[
0.25,
0.24848400056362152,
0.10325899720191956
],
[
0.75,
0.7515159845352173,
0.8967409729957581
],
[
0.25,
0.4773940145969391,
0.8330879... | {
"a": 3.1133289337158203,
"b": 5.30076789855957,
"c": 5.996795177459717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgH2 | general_inorganic | false | null | 1.9528 | 0.081651 | -0.201068 | false | null | null |
mp-23714 | [
"H",
"Sr"
] | [
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.25,
0.7605962753295898,
0.3885338604450226
],
[
0.75,
0.23940372467041016,
0.611466109752655
],
[
0.25,
0.26059627532958984,
0.11146613210439682
],
[
0.75,
0.7394037246704102,
0.888533890247345
],
[
0.25,
0.5264063477516174,
0.678592145... | {
"a": 3.853184938430786,
"b": 6.348598957061768,
"c": 7.302737712860107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrH2 | general_inorganic | false | null | 3.1544 | 0 | -0.64758 | false | null | null |
mp-2420 | [
"P",
"W"
] | [
15,
15,
15,
15,
74,
74,
74,
74
] | 8 | 2 | [
[
0.75,
0.31437647342681885,
0.5678403973579407
],
[
0.25,
0.6856235265731812,
0.4321596026420593
],
[
0.75,
0.8143764734268188,
0.9321596026420593
],
[
0.25,
0.18562354147434235,
0.06784038990736008
],
[
0.75,
0.9862926006317139,
0.3127776... | {
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"b": 5.741706371307373,
"c": 6.20330810546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PW | hard_negative | false | null | 0 | 0 | -0.364259 | true | [
"metallic"
] | null |
mp-2511 | [
"F",
"Pb"
] | [
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.2550794780254364,
0.8940555453300476
],
[
0.75,
0.744920551776886,
0.10594446212053299
],
[
0.25,
0.755079448223114,
0.6059444546699524
],
[
0.75,
0.2449205368757248,
0.3940555453300476
],
[
0.25,
0.47409674525260925,
0.1534794121... | {
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"b": 6.408103942871094,
"c": 7.66379451751709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbF2 | general_inorganic | false | null | 4.3804 | 0.000928 | -2.543082 | false | [
"halide"
] | null |
mp-2517 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.3456619381904602,
0.07506997138261795
],
[
0.25,
0.6543380618095398,
0.9249300360679626
],
[
0.75,
0.8456619381904602,
0.42493003606796265
],
[
0.25,
0.1543380469083786,
0.5750699639320374
],
[
0.25,
0.01909100078046322,
0.1785899... | {
"a": 4.832153797149658,
"b": 7.6054511070251465,
"c": 9.02186393737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Si | general_inorganic | false | null | 0.2915 | 0.001089 | -0.533168 | false | null | null |
mp-25280 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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0.299250990152359,
0.6029009819030762
],
[
0.15534600615501404,
0.7992510199546814,
0.6029009819030762
],
[
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0.7007489800453186,
0.39709898829460144
],
[
0.8446540236473083,
0.2007489949464798,
0.39709898829460144
... | {
"a": 3.6166770458221436,
"b": 9.68871784210205,
"c": 11.578191757202148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V2O5 | general_inorganic | false | null | 2.412 | 0.008959 | -2.280063 | false | [
"oxide"
] | null |
mp-2576 | [
"Ge",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.34844979643821716,
0.08009762316942215
],
[
0.25,
0.6515502333641052,
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],
[
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0.41990238428115845
],
[
0.25,
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0.5800976157188416
],
[
0.25,
0.016254520043730736,
0.1744... | {
"a": 5.1821465492248535,
"b": 8.139437675476074,
"c": 9.58536434173584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr2Ge | general_inorganic | false | null | 0.3634 | 0 | -0.620476 | false | null | null |
mp-2662 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
15,
15,
15,
15
] | 8 | 2 | [
[
0.25,
0.0032723951153457165,
0.6948974132537842
],
[
0.75,
0.9967275857925415,
0.3051026165485382
],
[
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0.5032724142074585,
0.8051025867462158
],
[
0.75,
0.4967276155948639,
0.1948973834514618
],
[
0.25,
0.18708932399749756,
0.073262... | {
"a": 3.2177257537841797,
"b": 5.154993057250977,
"c": 5.796088218688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnP | hard_negative | false | null | 0 | 0 | -0.615245 | true | [
"metallic"
] | null |
mp-2714 | [
"Pr",
"Au"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.4968264698982239,
0.17264369130134583
],
[
0.75,
0.5031735301017761,
0.8273563385009766
],
[
0.25,
0.9968264698982239,
0.3273563086986542
],
[
0.75,
0.003173530101776123,
0.6726436614990234
],
[
0.75,
0.6484171152114868,
0.4103055... | {
"a": 5.134356498718262,
"b": 7.370217323303223,
"c": 9.378546714782715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr2Au | hard_negative | false | null | 0 | 0 | -0.528117 | true | [
"metallic"
] | null |
mp-27145 | [
"Ca",
"Bi"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.30591055750846863,
0.9567899703979492,
0.5750001668930054
],
[
0.8059105277061462,
0.043210018426179886,
0.9249998331069946
],
[
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0.4567899703979492,
0.42499983310699463
],
[
0.19408945739269257,
0.5432100296020508,
0.075000159442424... | {
"a": 8.456465721130371,
"b": 9.746614456176758,
"c": 12.78908920288086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca5Bi3 | hard_negative | false | null | 0 | 0 | -1.015809 | true | [
"metallic"
] | null |
mp-27162 | [
"Sc",
"Co"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 2 | [
[
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0.75,
0.35429397225379944
],
[
0.05031934008002281,
0.25,
0.14570601284503937
],
[
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],
[
0.9496806859970093,
0.75,
0.8542940020561218
],
[
0.7889056205749512,
0.75,
0.1070143... | {
"a": 5.844316482543945,
"b": 8.559455871582031,
"c": 12.988677978515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc3Co | hard_negative | false | null | 0 | 0.026186 | -0.119441 | true | [
"metallic"
] | null |
mp-27257 | [
"P",
"Br"
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.027224410325288773,
0.037255339324474335,
0.25
],
[
0.5272244215011597,
0.46274465322494507,
0.75
],
[
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0.5372553467750549,
0.25
],
[
0.9727755784988403,
0.9627446532249451,
0.75
],
[
0.14805270731449127,
0.1811185181140... | {
"a": 6.598913192749023,
"b": 8.323172569274902,
"c": 10.167866706848145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PBr3 | general_inorganic | false | null | 3.3374 | 0 | -0.7875 | false | [
"halide"
] | null |
mp-27309 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
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],
[
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],
[
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],
[
0.25,
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0.3586811423301697
],
[
0.25,
0.10550163686275482,
0.88020... | {
"a": 5.398360729217529,
"b": 7.40280818939209,
"c": 16.087188720703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VF5 | general_inorganic | false | null | 3.0176 | 0 | -2.841026 | false | [
"halide"
] | null |
mp-27356 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.6993193626403809,
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],
[
0.75,
0.30068060755729675,
0.23407472670078278
],
[
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],
[
0.25,
0.8006806373596191,
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],
[
0.25,
0.3300665318965912,
0.5741232... | {
"a": 5.26350736618042,
"b": 7.294836044311523,
"c": 8.614765167236328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AsO2 | general_inorganic | false | null | 3.3759 | 0.001627 | -1.584566 | false | [
"oxide"
] | null |
mp-2738 | [
"Ni",
"Dy"
] | [
66,
66,
66,
66,
28,
28,
28,
28
] | 8 | 2 | [
[
0.25,
0.36675190925598145,
0.6812333464622498
],
[
0.75,
0.6332480907440186,
0.31876662373542786
],
[
0.75,
0.8667519092559814,
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],
[
0.25,
0.13324807584285736,
0.18123337626457214
],
[
0.25,
0.8745530843734741,
0.535809... | {
"a": 4.237348556518555,
"b": 5.300423622131348,
"c": 6.9256672859191895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DyNi | hard_negative | false | null | 0 | 0 | -0.448423 | true | [
"metallic"
] | null |
mp-2739239 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.25,
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0.5242651700973511
],
[
0.75,
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
0.34846460819244385,
0.024265... | {
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"b": 9.406529426574707,
"c": 9.702388763427734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiO2 | general_inorganic | false | null | 2.71 | 0.091535 | -3.41652 | false | [
"oxide"
] | null |
mp-27412 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
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8,
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
] | 52 | 2 | [
[
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0.42201000452041626
],
[
0.25,
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],
[
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],
[
0.25,
0.536046028137207,
0.07799000293016434
],
[
0.25,
0.2703849971294403,
0.4902400... | {
"a": 3.703571081161499,
"b": 9.55549144744873,
"c": 18.195650100708008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V4O9 | general_inorganic | false | null | 0.4062 | 0.044741 | -2.352026 | false | [
"oxide"
] | null |
mp-27456 | [
"Br",
"Ba"
] | [
56,
56,
56,
56,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.24776886403560638,
0.8834062814712524
],
[
0.75,
0.7522311210632324,
0.11659370362758636
],
[
0.25,
0.7477688789367676,
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],
[
0.75,
0.2522311210632324,
0.38340631127357483
],
[
0.25,
0.026273129507899284,
0.16914... | {
"a": 5.013657093048096,
"b": 8.33781623840332,
"c": 10.043368339538574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaBr2 | general_inorganic | false | null | 4.3731 | 0 | -2.580717 | false | [
"halide"
] | null |
mp-27543 | [
"S",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.14389821887016296,
0.28446805477142334
],
[
0.6008933782577515,
0.8561017513275146,
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],
[
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],
[
0.8991066217422485,
0.35610178112983704,
0.784468054771423... | {
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"b": 9.418434143066406,
"c": 10.287925720214844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | As4S3 | general_inorganic | false | null | 2.388 | 0.006356 | -0.130428 | false | [
"sulfide"
] | null |
mp-27606 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.75,
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],
[
0.25,
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],
[
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],
[
0.25,
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0.1615622192621231
],
[
0.75,
0.6176989078521729,
0.95763218... | {
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"b": 6.835431098937988,
"c": 9.09211254119873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrAs2 | hard_negative | false | null | 0 | 0 | -0.830871 | true | [
"metallic"
] | null |
mp-27641 | [
"Br",
"Cs"
] | [
55,
55,
55,
55,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.25,
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],
[
0.75,
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],
[
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],
[
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0.04158337041735649,
0.6847442984580994
],
[
0.25,
0.3833279013633728,
0.8237458... | {
"a": 6.638640403747559,
"b": 9.684226036071777,
"c": 10.056400299072266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CsBr3 | general_inorganic | false | null | 1.9977 | 0 | -1.378872 | false | [
"halide"
] | null |
mp-27648 | [
"Br",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.75,
0.05279678851366043,
0.7209545969963074
],
[
0.25,
0.9472032189369202,
0.2790454030036926
],
[
0.25,
0.5527967810630798,
0.7790454030036926
],
[
0.75,
0.44720321893692017,
0.22095459699630737
],
[
0.25,
0.19749800860881805,
0.683160... | {
"a": 4.039087295532227,
"b": 13.231159210205078,
"c": 15.788869857788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Te2Br | general_inorganic | false | null | 0.6563 | 0 | -0.345932 | false | [
"halide"
] | null |
mp-27655 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.25,
0.23403136432170868,
0.9219584465026855
],
[
0.75,
0.7659686207771301,
0.07804155349731445
],
[
0.75,
0.7340313792228699,
0.5780415534973145
],
[
0.25,
0.2659686505794525,
0.42195844650268555
],
[
0.75,
0.09094671159982681,
0.906835... | {
"a": 4.154187202453613,
"b": 14.050739288330078,
"c": 16.241119384765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Te2I | general_inorganic | false | null | 0.6558 | 0 | -0.184893 | false | [
"halide"
] | null |
mp-2765625 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 2 | [
[
0.12500883638858795,
0.05188959091901779,
0.24890270829200745
],
[
0.12500883638858795,
0.4481104016304016,
0.24890270829200745
],
[
0.37499114871025085,
0.5518895983695984,
0.7489027380943298
],
[
0.37499114871025085,
0.9481104016304016,
0.7489027380943... | {
"a": 7.677040100097656,
"b": 7.972146511077881,
"c": 9.107390403747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VF4 | general_inorganic | false | null | 0.3457 | 0.024939 | -3.012523 | false | [
"halide"
] | null |
mp-27672 | [
"P",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
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0.3269055485725403,
0.7738828659057617
],
[
0.75,
0.6730944514274597,
0.2261171042919159
],
[
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0.7261171340942383
],
[
0.25,
0.1730944663286209,
0.2738828957080841
],
[
0.25,
0.33529654145240784,
0.594872176... | {
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"b": 7.932282447814941,
"c": 16.754459381103516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb2P5 | hard_negative | false | null | 0 | 0.019809 | -0.558353 | true | [
"metallic"
] | null |
mp-277 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.25,
0.7308911681175232,
0.6473259329795837
],
[
0.75,
0.2691088318824768,
0.35267406702041626
],
[
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0.230891153216362,
0.8526740670204163
],
[
0.75,
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0.14732593297958374
],
[
0.25,
0.6067056059837341,
0.906370580... | {
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"b": 9.801812171936035,
"c": 10.82413387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Zr3N4 | general_inorganic | false | null | 0.9705 | 0 | -1.852383 | false | null | null |
mp-28029 | [
"P",
"Tc"
] | [
43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.25,
0.3510827124118805,
0.6502903699874878
],
[
0.75,
0.6489173173904419,
0.3497096300125122
],
[
0.75,
0.8510826826095581,
0.8497096300125122
],
[
0.25,
0.1489173024892807,
0.150290384888649
],
[
0.25,
0.52207350730896,
0.7933375239372... | {
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"b": 5.133153915405273,
"c": 15.364216804504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TcP3 | general_inorganic | false | null | 0.4506 | 0 | -0.511002 | false | null | null |
mp-28077 | [
"Br",
"Pb"
] | [
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.23348404467105865,
0.4225083887577057
],
[
0.75,
0.7665159702301025,
0.5774915814399719
],
[
0.25,
0.7334840297698975,
0.07749159634113312
],
[
0.75,
0.26651594042778015,
0.9225084185600281
],
[
0.25,
0.009056529961526394,
0.65618... | {
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"b": 8.130191802978516,
"c": 9.879438400268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbBr2 | general_inorganic | false | null | 3.0272 | 0.02718 | -1.266198 | false | [
"halide"
] | null |
mp-2809 | [
"S",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
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0.4655836224555969,
0.8573504090309143
],
[
0.25,
0.5344163775444031,
0.1426496058702469
],
[
0.25,
0.9655836224555969,
0.6426495909690857
],
[
0.75,
0.034416381269693375,
0.3573504090309143
],
[
0.25,
0.17308266460895538,
0.9669436... | {
"a": 3.8447329998016357,
"b": 11.367140769958496,
"c": 11.800118446350098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sb2S3 | general_inorganic | false | null | 1.2866 | 0 | -0.287243 | false | [
"sulfide"
] | null |
mp-28127 | [
"Na",
"S"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.20169499516487122,
0.9476915597915649,
0.75
],
[
0.7016949653625488,
0.5523084402084351,
0.25
],
[
0.2983050048351288,
0.44769152998924255,
0.75
],
[
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0.052308470010757446,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.... | {
"a": 5.790661811828613,
"b": 7.647367477416992,
"c": 14.510534286499023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Na2S5 | general_inorganic | false | null | 1.7772 | 0 | -0.607519 | false | [
"sulfide"
] | null |
mp-2824 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.75,
0.8053988218307495,
0.8948673009872437
],
[
0.25,
0.1946011483669281,
0.10513269901275635
],
[
0.75,
0.3053988516330719,
0.6051326990127563
],
[
0.25,
0.6946011781692505,
0.39486730098724365
],
[
0.75,
0.4574466049671173,
0.28824114... | {
"a": 4.071692943572998,
"b": 5.4197587966918945,
"c": 7.812868595123291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AlPd2 | hard_negative | false | null | 0 | 0 | -0.829247 | true | [
"metallic"
] | null |
mp-28313 | [
"Cl",
"Nd"
] | [
60,
60,
60,
60,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.25,
0.12763699889183044,
0.17890599370002747
],
[
0.75,
0.8723629713058472,
0.8210939764976501
],
[
0.25,
0.37236300110816956,
0.6789060235023499
],
[
0.75,
0.6276370286941528,
0.32109400629997253
],
[
0.25,
0.45010998845100403,
0.16167... | {
"a": 3.601588010787964,
"b": 8.762356758117676,
"c": 10.089425086975098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdCl2 | hard_negative | false | null | 0 | 0.128017 | -2.170566 | true | [
"halide",
"metallic"
] | null |
mp-28328 | [
"Rb",
"I"
] | [
37,
37,
37,
37,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.25,
0.47447216510772705,
0.8270376920700073
],
[
0.75,
0.525527834892273,
0.17296229302883148
],
[
0.75,
0.974472165107727,
0.6729623079299927
],
[
0.25,
0.025527819991111755,
0.3270377218723297
],
[
0.25,
0.5449658632278442,
0.37339013... | {
"a": 6.760473251342773,
"b": 9.947514533996582,
"c": 10.880138397216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | RbI3 | general_inorganic | false | null | 1.6271 | 0 | -1.074113 | false | [
"halide"
] | null |
mp-28329 | [
"I",
"Tl"
] | [
81,
81,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.25,
0.024532049894332886,
0.3247010111808777
],
[
0.75,
0.9754679203033447,
0.6752989888191223
],
[
0.75,
0.5245320796966553,
0.1752990037202835
],
[
0.25,
0.4754679501056671,
0.8247010111808777
],
[
0.25,
0.34949618577957153,
0.1502608... | {
"a": 6.474742412567139,
"b": 9.766103744506836,
"c": 10.54373836517334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TlI3 | general_inorganic | false | null | 1.6963 | 0 | -0.624703 | false | [
"halide"
] | null |
mp-2833 | [
"S",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.9410457015037537,
0.8039174675941467
],
[
0.75,
0.05895426869392395,
0.19608254730701447
],
[
0.75,
0.44104573130607605,
0.6960825324058533
],
[
0.25,
0.5589542984962463,
0.30391746759414673
],
[
0.25,
0.9265702962875366,
0.577306... | {
"a": 3.5856947898864746,
"b": 5.662529468536377,
"c": 19.962753295898438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | IrS2 | general_inorganic | false | null | 0.5371 | 0 | -0.502745 | false | [
"sulfide"
] | null |
mp-28500 | [
"Te",
"U"
] | [
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
[
0.39529600739479065,
0.25,
0.4137420058250427
],
[
0.6047040224075317,
0.75,
0.5862579941749573
],
[
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0.75,
0.08625800162553787
],
[
0.10470400005578995,
0.25,
0.9137420058250427
],
[
0.8872550129890442,
0.4304780066013336,... | {
"a": 4.266549110412598,
"b": 10.506941795349121,
"c": 17.950241088867188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | UTe5 | hard_negative | false | null | 0 | 0.046228 | -0.513214 | true | [
"metallic"
] | null |
mp-28601 | [
"Br",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 48 | 2 | [
[
0.9929096102714539,
0.12482745200395584,
0.13958929479122162
],
[
0.49290961027145386,
0.37517255544662476,
0.8604106903076172
],
[
0.5070903897285461,
0.6248274445533752,
0.3604106903076172
],
[
0.00709039019420743,
0.8751725554466248,
0.639589309692382... | {
"a": 6.304146766662598,
"b": 13.30064868927002,
"c": 19.080768585205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NbBr5 | general_inorganic | false | null | 1.565 | 0 | -1.31818 | false | [
"halide"
] | null |
mp-28974 | [
"F",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 60 | 2 | [
[
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],
[
0.75,
0.3517302870750427,
0.426120400428772
],
[
0.75,
0.14826969802379608,
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],
[
0.25,
0.8517302870750427,
0.07387959212064743
],
[
0.25,
0.4461041986942291,
0.09839445352... | {
"a": 3.8689749240875244,
"b": 9.501550674438477,
"c": 22.357269287109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiF4 | general_inorganic | false | null | 4.1709 | 0 | -3.686186 | false | [
"halide"
] | null |
mp-29109 | [
"Si",
"I"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 2 | [
[
0.2754232585430145,
0.75,
0.6047670841217041
],
[
0.7754232287406921,
0.25,
0.8952329158782959
],
[
0.7245767712593079,
0.25,
0.3952329158782959
],
[
0.22457675635814667,
0.75,
0.1047670766711235
],
[
0.555726170539856,
0.75,
0.6481436491... | {
"a": 8.089983940124512,
"b": 12.806074142456055,
"c": 14.084217071533203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiI3 | general_inorganic | false | null | 2.8743 | 0.000287 | -0.656458 | false | [
"halide"
] | null |
mp-29453 | [
"Cl",
"Sm"
] | [
62,
62,
62,
62,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.75,
0.6181079745292664,
0.32423898577690125
],
[
0.25,
0.38189199566841125,
0.6757609844207764
],
[
0.75,
0.8818920254707336,
0.8242390155792236
],
[
0.25,
0.11810799688100815,
0.17576099932193756
],
[
0.75,
0.3300130069255829,
0.456916... | {
"a": 3.5322580337524414,
"b": 8.635560035705566,
"c": 10.275590896606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmCl2 | hard_negative | false | null | 0 | 0.07577 | -2.215573 | true | [
"halide",
"metallic"
] | null |
mp-29646 | [
"As",
"Hf"
] | [
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.25,
0.7734999656677246,
0.16205081343650818
],
[
0.75,
0.22650006413459778,
0.8379491567611694
],
[
0.25,
0.2734999358654022,
0.3379491865634918
],
[
0.75,
0.7265000343322754,
0.6620508432388306
],
[
0.25,
0.91849285364151,
0.8522969484... | {
"a": 3.688286304473877,
"b": 6.79474401473999,
"c": 8.96023178100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HfAs2 | hard_negative | false | null | 0 | 0 | -0.745445 | true | [
"metallic"
] | null |
mp-29848 | [
"F",
"I"
] | [
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5232290029525757,
0.75,
0.1875859946012497
],
[
0.023228999227285385,
0.25,
0.3124139904975891
],
[
0.4767709970474243,
0.25,
0.8124139904975891
],
[
0.9767709970474243,
0.75,
0.6875860095024109
],
[
0.851535975933075,
0.75,
0.065821997... | {
"a": 4.728604793548584,
"b": 6.755072116851807,
"c": 9.124424934387207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | IF3 | general_inorganic | false | null | 2.1132 | 0.091487 | -1.680889 | false | [
"halide"
] | null |
mp-29862 | [
"Br",
"Sn"
] | [
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.3847793936729431,
0.6655088067054749
],
[
0.75,
0.6152206063270569,
0.33449116349220276
],
[
0.25,
0.8847793936729431,
0.8344911932945251
],
[
0.75,
0.11522059887647629,
0.16550883650779724
],
[
0.25,
0.6657767295837402,
0.5498105... | {
"a": 4.239540100097656,
"b": 8.764866828918457,
"c": 10.700679779052734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnBr2 | general_inorganic | false | null | 2.5387 | 0 | -1.173347 | false | [
"halide"
] | null |
mp-30103 | [
"F",
"Au"
] | [
79,
79,
79,
79,
79,
79,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.07182856649160385,
0.12922057509422302,
0.14402464032173157
],
[
0.5718285441398621,
0.370779424905777,
0.8559753894805908
],
[
0.42817142605781555,
0.6292205452919006,
0.35597535967826843
],
[
0.9281714558601379,
0.8707794547080994,
0.6440246105194092... | {
"a": 4.770157814025879,
"b": 9.211448669433594,
"c": 14.891347885131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AuF5 | general_inorganic | false | null | 0.7042 | 0 | -0.865055 | false | [
"halide"
] | null |
mp-30355 | [
"Sr",
"Ag"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
[
0.25,
0.7542996406555176,
0.5345334410667419
],
[
0.75,
0.24570032954216003,
0.46546655893325806
],
[
0.75,
0.25429967045783997,
0.9654665589332581
],
[
0.25,
0.7457003593444824,
0.03453344851732254
],
[
0.25,
0.9896708130836487,
0.785063... | {
"a": 4.725377082824707,
"b": 6.372931480407715,
"c": 16.835906982421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrAg | hard_negative | false | null | 0 | 0.001601 | -0.271845 | true | [
"metallic"
] | null |
mp-30366 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79
] | 16 | 2 | [
[
0.14406022429466248,
0.037507329136133194,
0.25
],
[
0.6440601944923401,
0.4624926745891571,
0.75
],
[
0.3559397757053375,
0.5375073552131653,
0.25
],
[
0.8559398055076599,
0.9624926447868347,
0.75
],
[
0.6636123657226562,
0.17317119240760803... | {
"a": 6.8097944259643555,
"b": 7.781406879425049,
"c": 9.978631019592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca3Au | hard_negative | false | null | 0 | 0 | -0.501265 | true | [
"metallic"
] | null |
mp-30379 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.6793913841247559,
0.07583692669868469
],
[
0.75,
0.32060861587524414,
0.9241630434989929
],
[
0.25,
0.17939136922359467,
0.4241630733013153
],
[
0.75,
0.8206086158752441,
0.5758369565010071
],
[
0.25,
0.5048720836639404,
0.6876530... | {
"a": 3.6419601440429688,
"b": 6.257320404052734,
"c": 6.258789539337158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GaAu | hard_negative | false | null | 0 | 0 | -0.230839 | true | [
"metallic"
] | null |
mp-30385 | [
"Ho",
"Au"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.48798662424087524,
0.17521105706691742
],
[
0.75,
0.5120133757591248,
0.8247889280319214
],
[
0.25,
0.9879866242408752,
0.3247889280319214
],
[
0.75,
0.012013380415737629,
0.6752110719680786
],
[
0.75,
0.6476516127586365,
0.416905... | {
"a": 4.921285629272461,
"b": 7.051055908203125,
"c": 8.82328987121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho2Au | hard_negative | false | null | 0 | 0 | -0.745278 | true | [
"metallic"
] | null |
mp-304 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.3455948233604431,
0.07621742784976959
],
[
0.25,
0.6544051766395569,
0.9237825870513916
],
[
0.75,
0.8455948233604431,
0.4237825572490692
],
[
0.25,
0.15440517663955688,
0.5762174129486084
],
[
0.75,
0.48183953762054443,
0.6782667... | {
"a": 4.851465225219727,
"b": 7.648636817932129,
"c": 9.013662338256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Ge | general_inorganic | false | null | 0.2999 | 0.001749 | -0.713198 | false | null | null |
mp-30478 | [
"Ca",
"Pb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82
] | 12 | 2 | [
[
0.75,
0.3417932689189911,
0.07183238863945007
],
[
0.25,
0.6582067012786865,
0.9281675815582275
],
[
0.75,
0.8417932987213135,
0.4281676113605499
],
[
0.25,
0.1582067310810089,
0.5718324184417725
],
[
0.75,
0.4790278971195221,
0.685101151... | {
"a": 5.128044128417969,
"b": 7.989626884460449,
"c": 9.574273109436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Pb | hard_negative | false | null | 0 | 0 | -0.550939 | true | [
"metallic"
] | null |
mp-30610 | [
"Er",
"Pt"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.6433424949645996,
0.9193245768547058
],
[
0.75,
0.3566575348377228,
0.080675408244133
],
[
0.25,
0.14334246516227722,
0.5806754231452942
],
[
0.75,
0.8566575050354004,
0.4193246066570282
],
[
0.25,
0.5091986656188965,
0.3330075740... | {
"a": 4.70728874206543,
"b": 7.04075288772583,
"c": 8.669751167297363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er2Pt | hard_negative | false | null | 0 | 0 | -1.080021 | true | [
"metallic"
] | null |
mp-30626 | [
"Zn",
"Dy"
] | [
66,
66,
66,
66,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.25,
0.2773241102695465,
0.6598020792007446
],
[
0.75,
0.7226758599281311,
0.34019792079925537
],
[
0.25,
0.7773241400718689,
0.8401979207992554
],
[
0.75,
0.2226758748292923,
0.15980209410190582
],
[
0.25,
0.5372287631034851,
0.10714452... | {
"a": 4.339491844177246,
"b": 6.611148357391357,
"c": 9.982139587402344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DyZn3 | hard_negative | false | null | 0 | 0 | -0.402669 | true | [
"metallic"
] | null |
mp-30669 | [
"Ga",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
31,
31,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.25,
0.487093061208725,
0.2862429618835449
],
[
0.75,
0.5129069089889526,
0.7137570381164551
],
[
0.75,
0.9870930910110474,
0.21375705301761627
],
[
0.25,
0.012906930409371853,
0.7862429618835449
],
[
0.25,
0.750049889087677,
0.036138318... | {
"a": 4.133089065551758,
"b": 6.073748588562012,
"c": 16.44232177734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThGa | hard_negative | false | null | 0 | 0 | -0.609086 | true | [
"metallic"
] | null |
mp-30677 | [
"Ga",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.34881696105003357,
0.75,
0.07559952139854431
],
[
0.848816990852356,
0.25,
0.4244004786014557
],
[
0.651183009147644,
0.25,
0.9244005084037781
],
[
0.15118302404880524,
0.75,
0.5755994915962219
],
[
0.8897266387939453,
0.010076450183987617,... | {
"a": 6.004502773284912,
"b": 9.485722541809082,
"c": 11.258172988891602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm3Ga5 | hard_negative | false | null | 0 | 0 | -0.713884 | true | [
"metallic"
] | null |
mp-30698 | [
"Cu",
"Pr"
] | [
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.75,
0.23812158405780792,
0.06359583139419556
],
[
0.25,
0.7618784308433533,
0.9364041686058044
],
[
0.75,
0.7381215691566467,
0.43640416860580444
],
[
0.25,
0.26187843084335327,
0.5635958313941956
],
[
0.75,
0.35003921389579773,
0.35771... | {
"a": 5.0832319259643555,
"b": 8.004403114318848,
"c": 10.0619478225708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrCu6 | hard_negative | false | null | 0 | 0.010557 | -0.114 | true | [
"metallic"
] | null |
mp-30699 | [
"Cu",
"Sm"
] | [
62,
62,
62,
62,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.75,
0.23979003727436066,
0.06388138979673386
],
[
0.25,
0.7602099776268005,
0.9361186027526855
],
[
0.75,
0.7397900223731995,
0.43611860275268555
],
[
0.25,
0.26020994782447815,
0.5638813972473145
],
[
0.75,
0.35320377349853516,
0.35623... | {
"a": 5.023116588592529,
"b": 7.954366207122803,
"c": 9.98555850982666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmCu6 | hard_negative | false | null | 0 | 0.012534 | -0.142153 | true | [
"metallic"
] | null |
mp-30719 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80
] | 12 | 2 | [
[
0.25,
0.4582263231277466,
0.20672763884067535
],
[
0.75,
0.5417736768722534,
0.7932723760604858
],
[
0.25,
0.9582263231277466,
0.29327234625816345
],
[
0.75,
0.04177369177341461,
0.7067276239395142
],
[
0.75,
0.676409900188446,
0.44049501... | {
"a": 4.632061958312988,
"b": 6.163077354431152,
"c": 8.764723777770996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mg2Hg | hard_negative | false | null | 0 | 0.002499 | -0.17294 | true | [
"metallic"
] | null |
mp-30736 | [
"Zn",
"Ho"
] | [
67,
67,
67,
67,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.25,
0.27826517820358276,
0.661135196685791
],
[
0.75,
0.7217348217964172,
0.338864803314209
],
[
0.25,
0.7782651782035828,
0.838864803314209
],
[
0.75,
0.22173482179641724,
0.16113519668579102
],
[
0.25,
0.5375133156776428,
0.1061290875... | {
"a": 4.310141563415527,
"b": 6.6029276847839355,
"c": 9.97370719909668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HoZn3 | hard_negative | false | null | 0 | 0 | -0.360306 | true | [
"metallic"
] | null |
mp-30757 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.9729508757591248,
0.8202436566352844,
0.10104291886091232
],
[
0.47295090556144714,
0.6797563433647156,
0.3989570736885071
],
[
0.5270491242408752,
0.3202436566352844,
0.8989570736885071
],
[
0.027049100026488304,
0.17975634336471558,
0.601042926311492... | {
"a": 8.558838844299316,
"b": 8.655723571777344,
"c": 16.33096694946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | La5Sn4 | hard_negative | false | null | 0 | 0 | -0.937621 | true | [
"metallic"
] | null |
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