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-2460 | [
"O",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.9670489430427551,
0.5,
0.1865796595811844
],
[
0.5329510569572449,
0,
0.8134203553199768
],
[
0.6908713579177856,
0.5,
0.13729706406593323
],
[
0.8091286420822144,
0,
0.8627029657363892
],
[
0.6349549889564514,
0.5,
0.4873032569885254
... | {
"a": 13.784072875976562,
"b": 3.431671619415283,
"c": 8.484466552734375,
"alpha": 90,
"beta": 100.19828033447266,
"gamma": 90
} | 12 | Er2O3 | general_inorganic | false | null | 4.1023 | 0.034199 | -4.022895 | false | [
"oxide"
] | null |
mp-2461 | [
"Ca",
"Ga"
] | [
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6060923337936401,
0,
0.23069258034229279
],
[
0.3939076364040375,
0,
0.7693074345588684
],
[
0.5,
0.2581413686275482,
0.5
],
[
0.5,
0.7418586015701294,
0.5
],
[
0.10609234869480133,
... | {
"a": 6.107571125030518,
"b": 6.091670513153076,
"c": 6.0850419998168945,
"alpha": 90,
"beta": 119.70584106445312,
"gamma": 90
} | 12 | CaGa4 | hard_negative | false | null | 0 | 0.001601 | -0.421752 | true | [
"metallic"
] | null |
mp-2500 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | 2 | [
[
0,
0.5,
0.5
],
[
0.8449695110321045,
0,
0.5395164489746094
],
[
0.1550304889678955,
0,
0.4604835510253906
],
[
0.6228187084197998,
0,
0.00622907979413867
],
[
0.3771813213825226,
0,
0.9937708973884583
],
[
0.5,
0,
0.5
],... | {
"a": 11.985748291015625,
"b": 4.055721759796143,
"c": 6.836565971374512,
"alpha": 90,
"beta": 124.84062957763672,
"gamma": 90
} | 12 | AlCu | hard_negative | false | null | 0 | 0 | -0.242484 | true | [
"metallic"
] | null |
mp-2512 | [
"As",
"Pd"
] | [
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.7716653943061829,
0,
0.2871873378753662
],
[
0.22833459079265594,
0,
0.7128126621246338
],
[
0.27166539430618286,
0.5,
0.2871873378753662
],
[
0.7283346056938171,
0.5,
0.7128126621246338
],
[
0.5360763669013977,
0.7394426465034485,
0.17... | {
"a": 5.568020343780518,
"b": 7.76359748840332,
"c": 8.515082359313965,
"alpha": 90,
"beta": 98.6261215209961,
"gamma": 90
} | 12 | AsPd5 | hard_negative | false | null | 0 | 0 | -0.26994 | true | [
"metallic"
] | null |
mp-25207 | [
"O",
"V"
] | [
23,
23,
23,
23,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 2 | [
[
0.38163840770721436,
0.5,
0.8841521143913269
],
[
0.11836159974336624,
0,
0.11584789305925369
],
[
0.20900662243366241,
0.5,
0.5854955315589905
],
[
0.15926837921142578,
0.5,
0.8893353939056396
],
[
0.3407316207885742,
0,
0.11066459119319... | {
"a": 15.356019973754883,
"b": 3.5789577960968018,
"c": 10.160375595092773,
"alpha": 90,
"beta": 110.79194641113281,
"gamma": 90
} | 12 | V2O5 | general_inorganic | false | null | 1.6727 | 0.025131 | -2.263891 | false | [
"oxide"
] | null |
mp-25469 | [
"Al",
"Cl"
] | [
13,
13,
13,
13,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.3333989083766937,
0
],
[
0.5,
0.6666010618209839,
0
],
[
0,
0.8333989381790161,
0
],
[
0,
0.16660109162330627,
0
],
[
0.21118789911270142,
0,
0.22150634229183197
],
[
0.7888121008872986,
0,
0.7784936428070068
],
... | {
"a": 5.9562087059021,
"b": 10.310544967651367,
"c": 6.2921295166015625,
"alpha": 90,
"beta": 107.73558807373047,
"gamma": 90
} | 12 | AlCl3 | general_inorganic | false | null | 5.263 | 0 | -1.692806 | false | [
"halide"
] | null |
mp-2623 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0.932944118976593,
0.5,
0.27845340967178345
],
[
0.567055881023407,
0,
0.7215465903282166
],
[
0.7226721048355103,
0.5,
0.1753440946340561
],
[
0.7773278951644897,
0,
0.8246558904647827
],
[
0.6513614058494568,
0,
0.43842360377311707
],... | {
"a": 13.691282272338867,
"b": 3.436155319213867,
"c": 9.504612922668457,
"alpha": 90,
"beta": 101.34957122802734,
"gamma": 90
} | 12 | V4As3 | hard_negative | false | null | 0 | 0 | -0.607364 | true | [
"metallic"
] | null |
mp-2647063 | [
"Cl",
"Ru"
] | [
44,
44,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0.6670219898223877,
0
],
[
0.5,
0.8329780101776123,
0
],
[
0.5,
0.1670220047235489,
0
],
[
0,
0.3329780101776123,
0
],
[
0.24310800433158875,
0.8244799971580505,
0.20997199416160583
],
[
0.7568920254707336,
0.82447999715805... | {
"a": 6.029914379119873,
"b": 10.484943389892578,
"c": 6.698872089385986,
"alpha": 90,
"beta": 106.89712524414062,
"gamma": 90
} | 12 | RuCl3 | hard_negative | false | null | 0 | 0.029462 | -0.975664 | true | [
"halide",
"metallic"
] | null |
mp-2659 | [
"Li",
"N"
] | [
3,
3,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6154175996780396,
0,
0.7408357262611389
],
[
0.38458243012428284,
0,
0.25916430354118347
],
[
0.5,
0,
0.5
],
[
0.11541757732629776,
0.5,
0.7408357262611389
],
[
0.8845824003219604,
... | {
"a": 5.50250768661499,
"b": 3.2687437534332275,
"c": 4.840211868286133,
"alpha": 90,
"beta": 104.78388214111328,
"gamma": 90
} | 12 | LiN3 | general_inorganic | true | 2 | 3.6364 | 0 | -0.205822 | false | [
"li"
] | null |
mp-27153 | [
"Br",
"U"
] | [
92,
92,
92,
92,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0.3028913736343384,
0.5,
0.5609405040740967
],
[
0.6971086263656616,
0.5,
0.4390594959259033
],
[
0.8028913736343384,
0,
0.5609405040740967
],
[
0.19710862636566162,
0,
0.4390594959259033
],
[
0.8653370141983032,
0.3081507086753845,
0.652... | {
"a": 11.221382141113281,
"b": 8.8643217086792,
"c": 7.3212409019470215,
"alpha": 90,
"beta": 93.88589477539062,
"gamma": 90
} | 12 | UBr4 | general_inorganic | false | null | 0.2115 | 0 | -1.762993 | false | [
"halide"
] | null |
mp-27160 | [
"Cl",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.666622519493103,
0.8935601115226746,
0.5668064951896667
],
[
0.3333774507045746,
0.8935601115226746,
0.43319350481033325
],
[
0.3333774507045746,
0.10643987357616425,
0.43319350481033325
],
[
0.666622519493103,
0.10643987357616425,
0.5668064951896667
... | {
"a": 17.77884864807129,
"b": 17.980445861816406,
"c": 6.231312274932861,
"alpha": 90,
"beta": 96.07630157470703,
"gamma": 90
} | 12 | WCl5 | hard_negative | false | null | 0 | 0 | -0.944511 | true | [
"halide",
"metallic"
] | null |
mp-2717 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
0.6087578535079956,
0,
0.7724591493606567
],
[
0.3912421762943268,
0,
0.22754088044166565
],
[
0.10875783860683441,
0.5,
0.7724591493606567
],
[
0.8912421464920044,
0.5,
0.22754088044166565
],
[
0,
0,
0.5
],
[
0.12766899168491364,... | {
"a": 4.643040657043457,
"b": 8.15355396270752,
"c": 6.245612621307373,
"alpha": 90,
"beta": 106.14964294433594,
"gamma": 90
} | 12 | Zr2Ni7 | hard_negative | false | null | 0 | 0 | -0.427306 | true | [
"metallic"
] | null |
mp-27182 | [
"Br",
"Gd"
] | [
64,
64,
64,
64,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.5,
0.33371278643608093,
0
],
[
0.5,
0.6662871837615967,
0
],
[
0,
0.8337128162384033,
0
],
[
0,
0.16628721356391907,
0
],
[
0.2173442542552948,
0,
0.2464255392551422
],
[
0.7826557755470276,
0,
0.7535744309425354
],
... | {
"a": 7.2979607582092285,
"b": 12.637354850769043,
"c": 6.967132568359375,
"alpha": 90,
"beta": 109.70674896240234,
"gamma": 90
} | 12 | GdBr3 | general_inorganic | false | null | 2.2701 | 0 | -2.318358 | false | [
"halide"
] | null |
mp-27194 | [
"Sn",
"I"
] | [
50,
50,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 18 | 2 | [
[
0,
0,
0
],
[
0.7312761545181274,
0,
0.6883364915847778
],
[
0.7687238454818726,
0.5,
0.31166353821754456
],
[
0.5,
0.5,
0
],
[
0.23127616941928864,
0.5,
0.6883364915847778
],
[
0.26872381567955017,
0,
0.31166353821754456
... | {
"a": 14.552135467529297,
"b": 4.491083145141602,
"c": 11.10183334350586,
"alpha": 90,
"beta": 91.82545471191406,
"gamma": 90
} | 12 | SnI2 | general_inorganic | false | null | 1.7061 | 0 | -0.74475 | false | [
"halide"
] | null |
mp-27215 | [
"Cr",
"I"
] | [
24,
24,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.22363699972629547,
0.5,
0.2232619971036911
],
[
0.7763630151748657,
0.5,
0.7767379879951477
],
[
0.7236369848251343,
0,
0.2232619971036911
],
[
0.27636298537254333,
0,
0.7767379879951477
]... | {
"a": 7.870903968811035,
"b": 3.9469659328460693,
"c": 8.096375465393066,
"alpha": 90,
"beta": 115.39745330810547,
"gamma": 90
} | 12 | CrI2 | general_inorganic | false | null | 0.2568 | 0.085391 | -0.557312 | false | [
"halide"
] | null |
mp-27258 | [
"P",
"Au"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.1807844489812851,
0.5,
0.4661007523536682
],
[
0.8192155361175537,
0.5,
0.5338992476463318
],
[
0.3291708528995514,
0.878123939037323,
0.821424663066864
],
[
0.670829176902771,
0.878123939037323,
0.17857535183429718
],
[
0.829170823097229,
... | {
"a": 5.8925981521606445,
"b": 14.434420585632324,
"c": 4.725769996643066,
"alpha": 90,
"beta": 107.56617736816406,
"gamma": 90
} | 12 | P3Au2 | hard_negative | false | null | 0 | 0 | -0.163227 | true | [
"metallic"
] | null |
mp-2733 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42,
42,
42,
42,
42
] | 22 | 2 | [
[
0.727766215801239,
0,
0.09026329964399338
],
[
0.772233784198761,
0.5,
0.909736692905426
],
[
0.5394629240036011,
0,
0.8205856680870056
],
[
0.9605370759963989,
0.5,
0.17941434681415558
],
[
0.8134508728981018,
0,
0.7220850586891174
],
... | {
"a": 9.170366287231445,
"b": 3.6304187774658203,
"c": 10.025453567504883,
"alpha": 90,
"beta": 100.8868408203125,
"gamma": 90
} | 12 | Al8Mo3 | hard_negative | false | null | 0 | 0 | -0.381624 | true | [
"metallic"
] | null |
mp-27397 | [
"Br",
"Ir"
] | [
77,
77,
77,
77,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0,
0.16664500534534454,
0
],
[
0,
0.8333550095558167,
0
],
[
0.5,
0.6666449904441833,
0
],
[
0.5,
0.33335500955581665,
0
],
[
0.7522456645965576,
0.6761460304260254,
0.7750526666641235
],
[
0.24775435030460358,
0.6761460304260... | {
"a": 6.4090399742126465,
"b": 11.09755802154541,
"c": 6.517714023590088,
"alpha": 90,
"beta": 108.25592041015625,
"gamma": 90
} | 12 | IrBr3 | general_inorganic | false | null | 1.5604 | 0 | -0.708475 | false | [
"halide"
] | null |
mp-27513 | [
"Cl",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 34 | 2 | [
[
0.3146591782569885,
0.5,
0.46921971440315247
],
[
0.18534083664417267,
0,
0.5307803153991699
],
[
0.19104230403900146,
0.5,
0.297793447971344
],
[
0.30895769596099854,
0,
0.702206552028656
],
[
0.3317548334598541,
0,
0.24783864617347717
... | {
"a": 18.99788475036621,
"b": 3.5562353134155273,
"c": 12.370875358581543,
"alpha": 90,
"beta": 90.63897705078125,
"gamma": 90
} | 12 | Sc7Cl10 | hard_negative | false | null | 0 | 0 | -1.892507 | true | [
"halide",
"metallic"
] | null |
mp-2751309 | [
"Mn",
"Tm"
] | [
69,
69,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0
],
[
0.3365672826766968,
0.6741605401039124,
0.6439936757087708
],
[
0.16343273222446442,
0.825... | {
"a": 5.054908752441406,
"b": 12.539892196655273,
"c": 6.765115261077881,
"alpha": 90,
"beta": 110.10423278808594,
"gamma": 90
} | 12 | TmMn12 | hard_negative | false | null | 0 | 0 | -0.09265 | true | [
"metallic"
] | null |
mp-2760 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
0.7354927062988281,
0,
0.2643522322177887
],
[
0.2645072937011719,
0,
0.7356477379798889
],
[
0.2595539391040802,
0.8233574032783508,
0.2533169388771057
],
[
0.7404460906982422,
0.8233574032783508,
0.7466830611228943
],
[
0.7404460906982422,
... | {
"a": 5.521035194396973,
"b": 9.538164138793945,
"c": 5.5098958015441895,
"alpha": 90,
"beta": 109.66840362548828,
"gamma": 90
} | 12 | Nb6C5 | hard_negative | false | null | 0 | 0 | -0.617065 | true | [
"metallic"
] | null |
mp-27630 | [
"Cl",
"Cr"
] | [
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.6667320132255554,
0.5
],
[
0.5,
0.3332679569721222,
0.5
],
[
0,
0.1667320430278778,
0.5
],
[
0,
0.8332679867744446,
0.5
],
[
0.7480722069740295,
0.8220178484916687,
0.7224481105804443
],
[
0.25192779302597046,
0.8220178... | {
"a": 6.000102996826172,
"b": 10.383056640625,
"c": 6.289957046508789,
"alpha": 90,
"beta": 107.49327087402344,
"gamma": 90
} | 12 | CrCl3 | general_inorganic | false | null | 0.1468 | 0.000541 | -1.425004 | false | [
"halide"
] | null |
mp-27666 | [
"Cl",
"Ir"
] | [
77,
77,
77,
77,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.6666300892829895,
0
],
[
0,
0.8333699107170105,
0
],
[
0,
0.1666300743818283,
0
],
[
0.5,
0.3333699405193329,
0
],
[
0.7533915042877197,
0.6759353876113892,
0.7767132520675659
],
[
0.24660848081111908,
0.675935387611389... | {
"a": 6.080683708190918,
"b": 10.535226821899414,
"c": 6.116705417633057,
"alpha": 90,
"beta": 108.38031005859375,
"gamma": 90
} | 12 | IrCl3 | general_inorganic | false | null | 1.897 | 0.000809 | -0.623958 | false | [
"halide"
] | null |
mp-27678 | [
"Cl",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.6374755501747131,
0.5,
0.2916957437992096
],
[
0.3625244200229645,
0.5,
0.7083042860031128
],
[
0.41131526231765747,
0,
0.04944754019379616
],
[
0.5886847376823425,
0,
0.9505524635314941
],
[
0.13747556507587433,
0,
0.2916957437992096
... | {
"a": 15.266189575195312,
"b": 3.852879762649536,
"c": 10.181021690368652,
"alpha": 90,
"beta": 118.47745513916016,
"gamma": 90
} | 12 | Y2Cl3 | general_inorganic | false | null | 0.7607 | 0 | -2.092602 | false | [
"halide"
] | null |
mp-27708 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 2 | [
[
0.7529430389404297,
0.5,
0.6095830202102661
],
[
0.7470569610595703,
0,
0.3904169797897339
],
[
0.5024412870407104,
0.5,
0.10759589821100235
],
[
0.9975587129592896,
0,
0.8924040794372559
],
[
0.6956318616867065,
0,
0.24433349072933197
... | {
"a": 15.171903610229492,
"b": 4.39360237121582,
"c": 20.829448699951172,
"alpha": 90,
"beta": 94.68458557128906,
"gamma": 90
} | 12 | BiI | general_inorganic | false | null | 0.927 | 0.02794 | -0.482984 | false | [
"halide"
] | null |
mp-27770 | [
"Cl",
"Rh"
] | [
45,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.6666437387466431,
0
],
[
0.5,
0.33335626125335693,
0
],
[
0,
0.16664375364780426,
0
],
[
0,
0.8333562612533569,
0
],
[
0.25149112939834595,
0.17571352422237396,
0.7768271565437317
],
[
0.748508870601654,
0.1757135242223... | {
"a": 6.000551223754883,
"b": 10.393096923828125,
"c": 6.200986385345459,
"alpha": 90,
"beta": 108.42469787597656,
"gamma": 90
} | 12 | RhCl3 | general_inorganic | false | null | 1.5212 | 0 | -0.784634 | false | [
"halide"
] | null |
mp-27793 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.7819046378135681,
0,
0.8784390091896057
],
[
0.7180953621864319,
0.5,
0.12156098335981369
],
[
0.9148982167243958,
0,
0.6020722985267639
],
[
0.5851017832756042,
0.5,
0.3979277014732361
],
[
0.585566520690918,
0,
0.6446307301521301
],... | {
"a": 14.119065284729004,
"b": 3.4460208415985107,
"c": 9.38402271270752,
"alpha": 90,
"beta": 92.40301513671875,
"gamma": 90
} | 12 | Nb2Se | hard_negative | false | null | 0 | 0 | -0.598921 | true | [
"metallic"
] | null |
mp-2780 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0,
0,
0
],
[
0.26144498586654663,
0,
0.3097369968891144
],
[
0.23855499923229218,
0.5,
0.6902629733085632
],
[
0.5,
0.5,
0
],
[
0.7614449858665466,
0.5,
0.3097369968891144
],
[
0.7385550141334534,
0,
0.6902629733085632
]... | {
"a": 12.208215713500977,
"b": 3.451714038848877,
"c": 6.082090854644775,
"alpha": 90,
"beta": 116.55982208251953,
"gamma": 90
} | 12 | Fe3Se4 | hard_negative | false | null | 0 | 0.079471 | -0.497789 | true | [
"metallic"
] | null |
mp-27840 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.5,
0,
0.5
],
[
0.2618313133716583,
0.5,
0.780443549156189
],
[
0.23816868662834167,
0,
0.21955645084381104
],
[
0,
0.5,
0.5
],
[
0.7618313431739807,
0,
0.780443549156189
],
[
0.7381686568260193,
0.5,
0.21955645084381104
... | {
"a": 13.36612319946289,
"b": 3.6687333583831787,
"c": 6.417184829711914,
"alpha": 90,
"beta": 117.1032485961914,
"gamma": 90
} | 12 | Cr3Se4 | hard_negative | false | null | 0 | 0.005111 | -0.766725 | true | [
"metallic"
] | null |
mp-27871 | [
"Br",
"Rh"
] | [
45,
45,
45,
45,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.5,
0.33335667848587036,
0
],
[
0.5,
0.6666433215141296,
0
],
[
0,
0.8333566784858704,
0
],
[
0,
0.16664330661296844,
0
],
[
0.2212112694978714,
0,
0.22654369473457336
],
[
0.7787887454032898,
0,
0.7734562754631042
],
... | {
"a": 6.354367256164551,
"b": 11.001069068908691,
"c": 6.541418075561523,
"alpha": 90,
"beta": 108.23155975341797,
"gamma": 90
} | 12 | RhBr3 | general_inorganic | false | null | 1.2584 | 0 | -0.845797 | false | [
"halide"
] | null |
mp-2793 | [
"Se",
"Au"
] | [
79,
79,
79,
79,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.6491988897323608,
0.5,
0.7268558740615845
],
[
0.8508011102676392,
0,
0.27314409613609314
],
[
0.14919888973236084,
0,
0.7268558740615845
... | {
"a": 8.789392471313477,
"b": 3.6937663555145264,
"c": 6.359354019165039,
"alpha": 90,
"beta": 104.58341979980469,
"gamma": 90
} | 12 | AuSe | general_inorganic | false | null | 0.2628 | 0 | -0.140219 | false | null | null |
mp-28034 | [
"P",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 72 | 2 | [
[
0.21827581524848938,
0.5,
0.4262078106403351
],
[
0.781724214553833,
0.5,
0.5737921595573425
],
[
0.6193006038665771,
0,
0.793860912322998
],
[
0.38069936633110046,
0,
0.20613910257816315
],
[
0.34393227100372314,
0.5,
0.03270968049764633... | {
"a": 12.635156631469727,
"b": 7.232264518737793,
"c": 14.62246036529541,
"alpha": 90,
"beta": 107.55217742919922,
"gamma": 90
} | 12 | Cu2P7 | general_inorganic | false | null | 0.842 | 0 | -0.139351 | false | null | null |
mp-28704 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0,
0,
0.5
],
[
0.8523669838905334,
0.5,
0.05362199991941452
],
[
0.6476330161094666,
0,
0.9463779926300049
],
[
0.7825729846954346,
0,
0.3339430093765259
],
[
0.7174270153045654,
0.5,
0.6660569906234741
],
[
0.5666570067405701,
... | {
"a": 13.019269943237305,
"b": 3.5724880695343018,
"c": 9.325202941894531,
"alpha": 90,
"beta": 103.64598846435547,
"gamma": 90
} | 12 | Cr4As3 | hard_negative | false | null | 0 | 0.055116 | -0.10398 | true | [
"metallic"
] | null |
mp-28879 | [
"P",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 26 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.32461950182914734,
0.5
],
[
0.5,
0.6753804683685303,
0.5
],
[
0.5,
0.8346359133720398,
0
],
[
0.5,
0.16536405682563782,
0
],
[
0,
0.5,
0.5
],
[
0,
0.8246195316314697,
0.5
],
[
... | {
"a": 6.914605617523193,
"b": 11.901116371154785,
"c": 7.495924472808838,
"alpha": 90,
"beta": 108.14669799804688,
"gamma": 90
} | 12 | Ca5P8 | general_inorganic | false | null | 1.1418 | 0 | -1.057332 | false | null | null |
mp-28910 | [
"S",
"Cr"
] | [
24,
24,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8133506178855896,
0.5,
0.8713745474815369
],
[
0.1866493821144104,
0.5,
0.12862546741962433
],
[
0.3133506178855896,
0,
0.8713745474815369
],
[
0.6866493821144104,
0,
0.12862546741962433
]... | {
"a": 5.719833850860596,
"b": 3.305290460586548,
"c": 10.749445915222168,
"alpha": 90,
"beta": 94.76408386230469,
"gamma": 90
} | 12 | CrS2 | hard_negative | false | null | 0 | 0.007822 | -0.861366 | true | [
"sulfide",
"metallic"
] | null |
mp-28916 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0.6957280039787292,
0,
0.3262059986591339
],
[
0.30427199602127075,
0,
0.6737939715385437
],
[
0.10721199959516525,
0.5,
0.9095399975776672
],
[
0.8927879929542542,
0.5,
0.09046000242233276
],
[
0,
0.5,
0.5
],
[
0,
0,
0
... | {
"a": 12.867305755615234,
"b": 3.481316089630127,
"c": 8.70218276977539,
"alpha": 90,
"beta": 131.7082061767578,
"gamma": 90
} | 12 | Mn3As2 | hard_negative | false | null | 0 | 0.058996 | -0.153061 | true | [
"metallic"
] | null |
mp-29055 | [
"K",
"Sb"
] | [
19,
19,
19,
19,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.8682570457458496,
0.5,
0.3720969259738922
],
[
0.6317429542541504,
0,
0.6279030442237854
],
[
0.3682570457458496,
0,
0.3720969259738922
],
[
0.1317429542541504,
0.5,
0.6279030442237854
],
[
0.6862133145332336,
0,
0.12893669307231903
]... | {
"a": 14.261175155639648,
"b": 4.28044319152832,
"c": 7.1171064376831055,
"alpha": 90,
"beta": 95.13092803955078,
"gamma": 90
} | 12 | KSb2 | general_inorganic | false | null | 0.2153 | 0 | -0.39162 | false | null | null |
mp-29465 | [
"Cl",
"Ta"
] | [
73,
73,
73,
73,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
0.28174835443496704,
0
],
[
0,
0.718251645565033,
0
],
[
0.5,
0.781748354434967,
0
],
[
0.5,
0.21825164556503296,
0
],
[
0.02160700410604477,
0.2556765079498291,
0.2965797781944275
],
[
0.978393018245697,
0.2556765079498291... | {
"a": 12.23504638671875,
"b": 6.788387298583984,
"c": 8.302286148071289,
"alpha": 90,
"beta": 130.76588439941406,
"gamma": 90
} | 12 | TaCl4 | general_inorganic | false | null | 1.2245 | 0.025108 | -1.792022 | false | [
"halide"
] | null |
mp-29554 | [
"Br",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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,
35,
... | 72 | 2 | [
[
0.6667420268058777,
0.8931930065155029,
0.4808869957923889
],
[
0.3332580029964447,
0.8931930065155029,
0.5191130042076111
],
[
0.3332580029964447,
0.10680700093507767,
0.5191130042076111
],
[
0.6667420268058777,
0.10680700093507767,
0.4808869957923889
... | {
"a": 20.748149871826172,
"b": 19.27323341369629,
"c": 6.469250202178955,
"alpha": 90,
"beta": 90.26074981689453,
"gamma": 90
} | 12 | WBr5 | hard_negative | false | null | 0 | 0.011807 | -0.912001 | true | [
"halide",
"metallic"
] | null |
mp-29831 | [
"Cl",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.8333963751792908,
0.6091451048851013,
0.523959219455719
],
[
0.16660363972187042,
0.6091451048851013,
0.4760408103466034
],
[
0.16660363972187042,
0.3908548951148987,
0.4760408103466034
],
[
0.8333963751792908,
0.3908548951148987,
0.523959219455719
]... | {
"a": 18.86104965209961,
"b": 18.14185333251953,
"c": 6.013340473175049,
"alpha": 90,
"beta": 90.82095336914062,
"gamma": 90
} | 12 | TaCl5 | general_inorganic | false | null | 2.8257 | 0 | -1.854503 | false | [
"halide"
] | null |
mp-29841 | [
"S",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
16,
16,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 42 | 2 | [
[
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0.6604433059692383,
0
],
[
0.5,
0.3395567238330841,
0
],
[
0,
0,
0.5
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[
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0.9468101859092712
],
[
0.350109338760376,
0,
0.053189799189567566
],
[
0.36258214712142944,
0.14599084854125977,
0.45057... | {
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"c": 6.265711307525635,
"alpha": 90,
"beta": 107.91710662841797,
"gamma": 90
} | 12 | Rh3S4 | hard_negative | false | null | 0 | 0 | -0.606263 | true | [
"sulfide",
"metallic"
] | null |
mp-29973 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.1438654363155365,
0.5,
0.9118795990943909
],
[
0.3561345636844635,
0,
0.08812042325735092
],
[
0.34632977843284607,
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0.6112319827079773
],
[
0.15367023646831512,
0,
0.3887680172920227
],
[
0.6438654661178589,
0,
0.9118795990943909
... | {
"a": 13.461374282836914,
"b": 3.822995662689209,
"c": 6.711915493011475,
"alpha": 90,
"beta": 94.15609741210938,
"gamma": 90
} | 12 | SrN | hard_negative | false | null | 0 | 0 | -0.668827 | true | [
"metallic"
] | null |
mp-30021 | [
"K",
"Sb"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
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0,
0.6086137294769287
],
[
0.10041193664073944,
0,
0.3913862705230713
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[
0.24538016319274902,
0,
0.8335084915161133
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[
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0,
0.16649149358272552
],
[
0,
0,
0
],
[
0.39958804845809937,
0.... | {
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"b": 5.487554550170898,
"c": 11.351258277893066,
"alpha": 90,
"beta": 111.69548034667969,
"gamma": 90
} | 12 | K5Sb4 | hard_negative | false | null | 0 | 0 | -0.57593 | true | [
"metallic"
] | null |
mp-30410 | [
"Mn",
"Au"
] | [
25,
25,
25,
25,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 14 | 2 | [
[
0.9228567481040955,
0.5,
0.28098928928375244
],
[
0.5771432518959045,
0,
0.7190107107162476
],
[
0.42285677790641785,
0,
0.28098928928375244
],
[
0.07714322954416275,
0.5,
0.7190107107162476
],
[
0.636759877204895,
0.5,
0.4326688051223755... | {
"a": 9.256903648376465,
"b": 3.9127843379974365,
"c": 6.570148944854736,
"alpha": 90,
"beta": 97.1241683959961,
"gamma": 90
} | 12 | Mn2Au5 | hard_negative | false | null | 0 | 0.014431 | -0.300842 | true | [
"metallic"
] | null |
mp-30464 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
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0.5,
0.9046348333358765
],
[
0.3995405435562134,
0,
0.09536515176296234
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[
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0.6453329920768738
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[
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0,
0.35466697812080383
],
[
0.6004594564437866,
0,
0.9046348333358765... | {
"a": 14.303813934326172,
"b": 5.869078636169434,
"c": 6.8021440505981445,
"alpha": 90,
"beta": 117.31226348876953,
"gamma": 90
} | 12 | Bi2Pd5 | hard_negative | false | null | 0 | 0 | -0.250986 | true | [
"metallic"
] | null |
mp-30568 | [
"Co",
"Zn"
] | [
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
27,
27
] | 28 | 2 | [
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0,
0,
0
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[
0.8865811824798584,
0.5,
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[
0.11341878771781921,
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0.9337400197982788
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[
0.2782324552536011,
0.5,
0.6295250058174133
],
[
0.7217675447463989,
0.5,
0.37047499418258667
],
[
0.9234278202056885,... | {
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"b": 7.445554733276367,
"c": 5.026605606079102,
"alpha": 90,
"beta": 101.39103698730469,
"gamma": 90
} | 12 | Zn13Co | hard_negative | false | null | 0 | 0 | -0.040924 | true | [
"metallic"
] | null |
mp-30952 | [
"Cl",
"Ga"
] | [
31,
31,
31,
31,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.6573907136917114,
0,
0.5873244404792786
],
[
0.3426092863082886,
0,
0.41267552971839905
],
[
0.15739069879055023,
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0.5873244404792786
],
[
0.8426092863082886,
0.5,
0.41267552971839905
],
[
0,
0.26406651735305786,
0.5
],
[
0,... | {
"a": 12.140838623046875,
"b": 6.915770053863525,
"c": 7.167110919952393,
"alpha": 90,
"beta": 125.39718627929688,
"gamma": 90
} | 12 | GaCl3 | general_inorganic | false | null | 4.1775 | 0 | -1.220235 | false | [
"halide"
] | null |
mp-30985 | [
"Br",
"Tb"
] | [
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65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 26 | 2 | [
[
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0,
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],
[
0.8714957237243652,
0,
0.43748146295547485
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[
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0.6434798240661621
],
[
0.6808722615242004,
0,
0.3565201759338379
],
[
0.27060607075691223,
0.5,
0.8432287573814392
]... | {
"a": 21.04484748840332,
"b": 3.796135902404785,
"c": 11.773419380187988,
"alpha": 90,
"beta": 123.85594940185547,
"gamma": 90
} | 12 | Tb6Br7 | hard_negative | false | null | 0 | 0.045527 | -1.572134 | true | [
"halide",
"metallic"
] | null |
mp-30999 | [
"Cl",
"Cu"
] | [
29,
29,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.7759314775466919,
0.5,
0.7737365365028381
],
[
0.2240685522556305,
0.5,
0.22626344859600067
],
[
0.2759314477443695,
0,
0.7737365365028381
],
[
0.7240685224533081,
0,
0.22626344859600067
]... | {
"a": 6.92934513092041,
"b": 3.3070406913757324,
"c": 6.851109504699707,
"alpha": 90,
"beta": 119.2906494140625,
"gamma": 90
} | 12 | CuCl2 | hard_negative | false | null | 0 | 0 | -0.670026 | true | [
"halide",
"metallic"
] | null |
mp-31007 | [
"Br",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 26 | 2 | [
[
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0,
0.6524029970169067
],
[
0.8588129878044128,
0,
0.34759700298309326
],
[
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],
[
0.014503000304102898,
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],
[
0,
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0
],
[
0.6411870121955872,
... | {
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"c": 14.122252464294434,
"alpha": 90,
"beta": 131.63543701171875,
"gamma": 90
} | 12 | Tb5Br8 | hard_negative | false | null | 0 | 0.02076 | -1.827996 | true | [
"halide",
"metallic"
] | null |
mp-31019 | [
"Al",
"Cr"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 104 | 2 | [
[
0,
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[
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],
[
0.3849482238292694,
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],
[
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0,
0.5137264728546143
],
[
0.20816144347190857,
0.5,
0.48627349734306335
],
[
0.37404158711433... | {
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"b": 7.486975193023682,
"c": 10.844834327697754,
"alpha": 90,
"beta": 107.49073791503906,
"gamma": 90
} | 12 | Al45Cr7 | hard_negative | false | null | 0 | 0 | -0.093453 | true | [
"metallic"
] | null |
mp-31040 | [
"Cl",
"Nb"
] | [
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
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0
],
[
0,
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0
],
[
0.5,
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0
],
[
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0
],
[
0.681246817111969,
0,
0.15507906675338745
],
[
0.3187532126903534,
0,
0.8449209332466125
],
[
... | {
"a": 12.217562675476074,
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"c": 8.390228271484375,
"alpha": 90,
"beta": 131.16574096679688,
"gamma": 90
} | 12 | NbCl4 | general_inorganic | false | null | 1.0797 | 0 | -1.412415 | false | [
"halide"
] | null |
mp-31049 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.19848884642124176,
0,
0.2312115579843521
],
[
0.8015111684799194,
0,
0.7687884569168091
],
[
0.6984888315200806,
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0.2312115579843521
],
[
0.30151113867759705,
0.5,
0.7687884569168091
],
[
0.15234477818012238,
0,
0.8583324551582336
... | {
"a": 6.710709571838379,
"b": 4.032829284667969,
"c": 6.509000778198242,
"alpha": 90,
"beta": 97.86897277832031,
"gamma": 90
} | 12 | NdO2 | general_inorganic | false | null | 3.4112 | 0 | -3.159658 | false | [
"oxide"
] | null |
mp-31404 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
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0
],
[
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],
[
0.32733699679374695,
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0.04919299855828285
],
[
0.09322900325059891,
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0.43360599875450134
],
[
0.4067710041999817,
0,
0.5663939714431763
],
[
0.5,
0,
0
... | {
"a": 15.893134117126465,
"b": 3.9385159015655518,
"c": 6.570958614349365,
"alpha": 90,
"beta": 103.34223937988281,
"gamma": 90
} | 12 | Mg5Si6 | hard_negative | false | null | 0 | 0.260357 | 0.186313 | true | [
"metallic"
] | null |
mp-31467 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 20 | 2 | [
[
0,
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0
],
[
0.3087654709815979,
0.5,
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],
[
0.1912345141172409,
0,
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],
[
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0
],
[
0.8087654709815979,
0,
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],
[
0.6912345290184021,
0.5,
0.6635670065879822
],
... | {
"a": 13.627570152282715,
"b": 4.075570106506348,
"c": 5.483432769775391,
"alpha": 90,
"beta": 105.09663391113281,
"gamma": 90
} | 12 | Ga3Pd7 | hard_negative | false | null | 0 | 0.000847 | -0.5883 | true | [
"metallic"
] | null |
mp-31485 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 36 | 2 | [
[
0,
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0
],
[
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0,
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],
[
0.6057130098342896,
0.5,
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],
[
0.6771142482757568,
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],
[
0.8228857517242432,
0.5,
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],
[
0.5,
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0
],
... | {
"a": 24.34003257751465,
"b": 4.052107810974121,
"c": 5.495469570159912,
"alpha": 90,
"beta": 102.4876708984375,
"gamma": 90
} | 12 | Ga5Pd13 | hard_negative | false | null | 0 | 0 | -0.554599 | true | [
"metallic"
] | null |
mp-3216667 | [
"Se",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.8875796794891357,
0,
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],
[
0.6124203205108643,
0.5,
0.9221871495246887
],
[
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],
[
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0.5,
0.6863628625869751
],
[
0,
0,
0.5
],
[
0.38757967948913574,
... | {
"a": 13.076308250427246,
"b": 3.8769688606262207,
"c": 11.971956253051758,
"alpha": 90,
"beta": 104.36119842529297,
"gamma": 90
} | 12 | Yb5Se7 | hard_negative | false | null | 0 | 0.037353 | -2.10042 | true | [
"metallic"
] | null |
mp-3216688 | [
"Ga",
"Yb"
] | [
70,
70,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
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0
],
[
0.1264238953590393,
0.5,
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],
[
0.8735761046409607,
0.5,
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],
[
0,
0.2306051403284073,
0.5
],
[
0,
0.7693948745727539,
0.5
],
[
0.6264238953590393,
... | {
"a": 6.373713970184326,
"b": 5.5110554695129395,
"c": 5.745290279388428,
"alpha": 90,
"beta": 106.59992218017578,
"gamma": 90
} | 12 | YbGa4 | hard_negative | false | null | 0 | 0.060461 | -0.360985 | true | [
"metallic"
] | null |
mp-32679 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 34 | 2 | [
[
0.7565097808837891,
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],
[
0.7565097808837891,
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],
[
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],
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mp-32727 | [
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mp-32795 | [
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mp-484 | [
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mp-504759 | [
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mp-510285 | [
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mp-510438 | [
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mp-510554 | [
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mp-540538 | [
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} | 12 | Ga4Fe3 | hard_negative | false | null | 0 | 0.022888 | -0.178599 | true | [
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mp-541594 | [
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} | 12 | Sc8Te3 | hard_negative | false | null | 0 | 0.012473 | -0.776066 | true | [
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mp-541637 | [
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} | 12 | Er4I5 | hard_negative | false | null | 0 | 0.06875 | -1.136747 | true | [
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mp-542449 | [
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} | 12 | Sc5Cl8 | hard_negative | false | null | 0 | 0 | -1.973734 | true | [
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mp-542454 | [
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} | 12 | Mo2As3 | hard_negative | false | null | 0 | 0 | -0.303616 | true | [
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mp-542634 | [
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} | 12 | Ta2Te3 | hard_negative | false | null | 0 | 0 | -0.606276 | true | [
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mp-542812 | [
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} | 12 | GaTe | general_inorganic | false | null | 1.0066 | 0 | -0.442993 | false | null | null |
mp-542910 | [
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} | 12 | V7O3 | hard_negative | false | null | 0 | 0.83108 | -0.436194 | true | [
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mp-551470 | [
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} | 12 | Tl2O | general_inorganic | false | null | 0.5194 | 0.000043 | -0.814049 | false | [
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mp-554278 | [
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} | 12 | TiO2 | general_inorganic | false | null | 2.6774 | 0.006417 | -3.501638 | false | [
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mp-555159 | [
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"gamma": 90
} | 12 | Pr2O3 | general_inorganic | false | null | 3.5518 | 0.005527 | -3.723743 | false | [
"oxide"
] | null |
mp-555574 | [
"O",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.865034818649292,
0.5,
0.5125523805618286
],
[
0.8090043067932129,
0.5,
0.8624815344810486
],
[
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0,
0.18724827468395233
],
[
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0,
0.4874476194381714
],
[
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0,
0.13751846551895142
],... | {
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"b": 3.4841866493225098,
"c": 8.595691680908203,
"alpha": 90,
"beta": 100.10816192626953,
"gamma": 90
} | 12 | Dy2O3 | general_inorganic | false | null | 3.9975 | 0.027894 | -3.977152 | false | [
"oxide"
] | null |
mp-556253 | [
"O",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8648666739463806,
0.5,
0.5130780339241028
],
[
0.8089502453804016,
0.5,
0.8627328276634216
],
[
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0,
0.13726720213890076
],
[
0.9672626256942749,
0,
0.18630869686603546
],
[
0.6351333260536194,
0,
0.48692193627357483
... | {
"a": 13.715841293334961,
"b": 3.404602527618408,
"c": 8.429898262023926,
"alpha": 90,
"beta": 100.20677947998047,
"gamma": 90
} | 12 | Tm2O3 | general_inorganic | false | null | 4.1691 | 0.038599 | -4.051474 | false | [
"oxide"
] | null |
mp-556477 | [
"O",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
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0,
0.48713454604148865
],
[
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0.5,
0.8629739284515381
],
[
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0.5,
0.8141818046569824
],
[
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0.5,
0.512865424156189
],
[
0.9676135182380676,
0,
0.18581821024417877
... | {
"a": 13.60595703125,
"b": 3.3588154315948486,
"c": 8.333155632019043,
"alpha": 90,
"beta": 100.30974578857422,
"gamma": 90
} | 12 | Lu2O3 | general_inorganic | false | null | 4.2763 | 0.046827 | -4.076956 | false | [
"oxide"
] | null |
mp-556584 | [
"O",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.5340378284454346,
0.5,
0.8114703893661499
],
[
0.63487708568573,
0,
0.48832815885543823
],
[
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0,
0.1885296106338501
],
[
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0.5,
0.8622599244117737
],
[
0.86512291431427,
0.5,
0.5116718411445618
],
... | {
"a": 14.279932975769043,
"b": 3.6470868587493896,
"c": 8.91547966003418,
"alpha": 90,
"beta": 99.82330322265625,
"gamma": 90
} | 12 | Pm2O3 | general_inorganic | false | null | 3.7016 | 0.011548 | -3.824553 | false | [
"oxide"
] | null |
mp-556995 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.3652746081352234,
0,
0.5112268924713135
],
[
0.1347253918647766,
0.5,
0.4887731075286865
],
[
0.19034461677074432,
0.5,
0.13811087608337402
],
[
0.03399103134870529,
0,
0.8116079568862915
],
[
0.30965539813041687,
0,
0.861889123916626
... | {
"a": 14.41270923614502,
"b": 3.690040111541748,
"c": 9.006843566894531,
"alpha": 90,
"beta": 99.8280029296875,
"gamma": 90
} | 12 | Nd2O3 | general_inorganic | false | null | 3.6365 | 0.008266 | -3.773281 | false | [
"oxide"
] | null |
mp-557691 | [
"O",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.6904320120811462,
0,
0.13833700120449066
],
[
0.8655139803886414,
0.5,
0.5074740052223206
],
[
0.8095679879188538,
0.5,
0.8616629838943481
],
[
0.9670479893684387,
0,
0.1879889965057373
],
[
0.6344860196113586,
0,
0.49252599477767944
... | {
"a": 14.763728141784668,
"b": 3.798095941543579,
"c": 9.224273681640625,
"alpha": 90,
"beta": 100.30448150634766,
"gamma": 90
} | 12 | La2O3 | general_inorganic | false | null | 3.411 | 0.03139 | -3.844539 | false | [
"oxide"
] | null |
mp-558336 | [
"O",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.9669116139411926,
0,
0.18704669177532196
],
[
0.8089648485183716,
0.5,
0.8626541495323181
],
[
0.6349455714225769,
0,
0.48759347200393677
],
[
0.6910351514816284,
0,
0.13734586536884308
],
[
0.8650544285774231,
0.5,
0.5124065279960632
... | {
"a": 13.85264778137207,
"b": 3.4589829444885254,
"c": 8.540166854858398,
"alpha": 90,
"beta": 100.16756439208984,
"gamma": 90
} | 12 | Ho2O3 | general_inorganic | false | null | 4.0575 | 0.031686 | -3.995873 | false | [
"oxide"
] | null |
mp-558573 | [
"O",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.864672839641571,
0.5,
0.5128042697906494
],
[
0.635327160358429,
0,
0.487195760011673
],
[
0.9668313264846802,
0,
0.18680183589458466
],
[
0.8094444870948792,
0.5,
0.8627316355705261
],
[
0.6905555129051208,
0,
0.13726836442947388
],
... | {
"a": 13.938163757324219,
"b": 3.4882023334503174,
"c": 8.613557815551758,
"alpha": 90,
"beta": 100.14826202392578,
"gamma": 90
} | 12 | Y2O3 | general_inorganic | false | null | 3.9557 | 0.034228 | -3.919644 | false | [
"oxide"
] | null |
mp-558748 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.031302209943532944,
0,
0.8158941268920898
],
[
0.36406490206718445,
0,
0.5136665105819702
],
[
0.1915394365787506,
0.5,
0.13656388223171234
],
[
0.46869778633117676,
0.5,
0.18410587310791016
],
[
0.13593508303165436,
0.5,
0.486333489418... | {
"a": 13.270081520080566,
"b": 3.2014150619506836,
"c": 8.016260147094727,
"alpha": 90,
"beta": 100.5549545288086,
"gamma": 90
} | 12 | Sc2O3 | general_inorganic | false | null | 3.4806 | 0.065858 | -3.902874 | false | [
"oxide"
] | null |
mp-559964 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
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8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 68 | 2 | [
[
0.531298816204071,
0.5,
0.6460947394371033
],
[
0.8599303960800171,
0,
0.5254935622215271
],
[
0.6400696039199829,
0.5,
0.4745064079761505
],
[
0.7801595330238342,
0,
0.8909931182861328
],
[
0.9056089520454407,
0,
0.20423412322998047
],... | {
"a": 9.847394943237305,
"b": 3.7560174465179443,
"c": 20.945575714111328,
"alpha": 90,
"beta": 92.6080322265625,
"gamma": 90
} | 12 | Ti6O11 | hard_negative | false | null | 0 | 0.010498 | -3.4383 | true | [
"oxide",
"metallic"
] | null |
mp-560236 | [
"F",
"Mg"
] | [
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.10459700226783752,
0,
0.8491330146789551
],
[
0.8954030275344849,
0,
0.15086700022220612
],
[
0.6045969724655151,
0.5,
0.8491330146789551
],
[
0.3954029977321625,
0.5,
0.15086700022220612
],
[
0.8512009978294373,
0.5,
0.1040550023317337... | {
"a": 10.458647727966309,
"b": 3.9388880729675293,
"c": 6.763648986816406,
"alpha": 90,
"beta": 128.85763549804688,
"gamma": 90
} | 12 | MgF2 | general_inorganic | false | null | 6.3826 | 0.107639 | -3.716402 | false | [
"halide"
] | null |
mp-561149 | [
"O",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.13409988582134247,
0.5,
0.4903912842273712
],
[
0.19003157317638397,
0.5,
0.1388879418373108
],
[
0.36590009927749634,
0,
0.5096086859703064
],
[
0.4672808051109314,
0.5,
0.18741078674793243
],
[
0.03271917998790741,
0,
0.81258922815322... | {
"a": 14.446040153503418,
"b": 3.702967643737793,
"c": 9.002483367919922,
"alpha": 90,
"beta": 100.0895767211914,
"gamma": 90
} | 12 | Ce2O3 | hard_negative | false | null | 0 | 0.041735 | -3.726516 | true | [
"oxide",
"metallic"
] | null |
mp-561197 | [
"F",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
9,
9,
9,
9,
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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,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.5,
0.2956754267215729,
0.5
],
[
0.7389602661132812,
0,
0.7569403052330017
],
[
0.26103973388671875,
0,
0.2430596947669983
],
[
0.5,
0.7043245434761047,
0.5
],
[
0,
0.7956754565238953,
0.5
],
[
0.23896028101444244,
0.5,
0... | {
"a": 9.4680757522583,
"b": 14.302000045776367,
"c": 4.925827503204346,
"alpha": 90,
"beta": 98.52941131591797,
"gamma": 90
} | 12 | TaF5 | general_inorganic | false | null | 5.5366 | 0 | -3.404467 | false | [
"halide"
] | null |
mp-567207 | [
"Sr",
"In"
] | [
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20 | 2 | [
[
0.1551128476858139,
0,
0.7108661532402039
],
[
0.8448871374130249,
0,
0.28913381695747375
],
[
0.6551128625869751,
0.5,
0.7108661532402039
],
[
0.3448871374130249,
0.5,
0.28913381695747375
],
[
0.8311546444892883,
0,
0.6343631744384766
... | {
"a": 12.511190414428711,
"b": 5.054051876068115,
"c": 9.967321395874023,
"alpha": 90,
"beta": 114.62655639648438,
"gamma": 90
} | 12 | SrIn4 | hard_negative | false | null | 0 | 0.007084 | -0.258578 | true | [
"metallic"
] | null |
mp-567525 | [
"Te",
"Au"
] | [
52,
52,
52,
52,
79,
79
] | 6 | 2 | [
[
0.6813340783119202,
0,
0.710878849029541
],
[
0.31866589188575745,
0,
0.289121150970459
],
[
0.18133409321308136,
0.5,
0.710878849029541
],
[
0.8186659216880798,
0.5,
0.289121150970459
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 7.244174003601074,
"b": 4.209103584289551,
"c": 5.1945037841796875,
"alpha": 90,
"beta": 90.11876678466797,
"gamma": 90
} | 12 | Te2Au | hard_negative | false | null | 0 | 0.027432 | -0.063472 | true | [
"metallic"
] | null |
mp-567584 | [
"Te",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
[
0.7502420544624329,
0.5,
0.6162387728691101
],
[
0.7789201736450195,
0,
0.8734089136123657
],
[
0.9104155898094177,
0.5,
0.34220659732818604
],
[
0.7210798263549805,
0.5,
0.12659108638763428
],
[
0.7497579455375671,
0,
0.3837611973285675
... | {
"a": 15.238569259643555,
"b": 3.7436368465423584,
"c": 10.08669662475586,
"alpha": 90,
"beta": 90.35113525390625,
"gamma": 90
} | 12 | Hf2Te | hard_negative | false | null | 0 | 0.016244 | -0.562714 | true | [
"metallic"
] | null |
mp-567624 | [
"Cr",
"Br"
] | [
24,
24,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8542259931564331,
0.5,
0.7667719721794128
],
[
0.6457740068435669,
0,
0.23322799801826477
],
[
0.3542259931564331,
0,
0.7667719721794128
],
[
0.1457740068435669,
0.5,
0.23322799801826477
]... | {
"a": 7.489337921142578,
"b": 3.6621100902557373,
"c": 6.506670951843262,
"alpha": 90,
"beta": 96.41378021240234,
"gamma": 90
} | 12 | CrBr2 | hard_negative | false | null | 0 | 0.077251 | -1.004886 | true | [
"halide",
"metallic"
] | null |
mp-567919 | [
"Al",
"V"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
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13,
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13,
13,
13,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 104 | 2 | [
[
0.06840874254703522,
0.6838464140892029,
0.9898009896278381
],
[
0.4315912425518036,
0.8161535859107971,
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],
[
0.4315912425518036,
0.18384641408920288,
0.010198989883065224
],
[
0.4547235071659088,
0.30594417452812195,
0.3768143057823... | {
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"b": 7.542115688323975,
"c": 11.008161544799805,
"alpha": 90,
"beta": 107.03826141357422,
"gamma": 90
} | 12 | Al45V7 | hard_negative | false | null | 0 | 0.015895 | -0.169278 | true | [
"metallic"
] | null |
mp-567929 | [
"Al",
"Os"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
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13,
13,
13,
13,
13,
13,
13,
76,
76,
76,
76,
76,
76,
76,
76
] | 34 | 2 | [
[
0.12990936636924744,
0,
0.1584291160106659
],
[
0.20508131384849548,
0,
0.9170795679092407
],
[
0.4132434129714966,
0,
0.20476816594600677
],
[
0.41153305768966675,
0,
0.6345131993293762
],
[
0.37009063363075256,
0.5,
0.8415709137916565
... | {
"a": 17.568124771118164,
"b": 4.207334041595459,
"c": 7.796565055847168,
"alpha": 90,
"beta": 116.0207290649414,
"gamma": 90
} | 12 | Al13Os4 | hard_negative | false | null | 0 | 0 | -0.531403 | true | [
"metallic"
] | null |
mp-568018 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.6665096282958984,
0.5,
0.6994934678077698
],
[
0.8334903717041016,
0,
0.3005065321922302
],
[
0.16650962829589844,
0,
0.6994934678077698
],
[
0.33349037170410156,
0.5,
0.3005065321922302
],
[
0.9367772340774536,
0.5,
0.6868622303009033
... | {
"a": 14.140091896057129,
"b": 4.202364444732666,
"c": 8.72253704071045,
"alpha": 90,
"beta": 105.46881866455078,
"gamma": 90
} | 12 | RbSb2 | general_inorganic | false | null | 0.2676 | 0 | -0.4091 | false | null | null |
mp-568172 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 2 | [
[
0.8737417459487915,
0,
0.7213447093963623
],
[
0.710257351398468,
0.5,
0.6212314367294312
],
[
0.6723034977912903,
0.5,
0.9655293226242065
],
[
0.789742648601532,
0,
0.37876859307289124
],
[
0.8276965022087097,
0,
0.034470658749341965
]... | {
"a": 14.944199562072754,
"b": 3.7839853763580322,
"c": 9.318074226379395,
"alpha": 90,
"beta": 100.4476089477539,
"gamma": 90
} | 12 | Ca3N2 | general_inorganic | false | null | 1.3593 | 0.037956 | -0.921764 | false | null | null |
mp-568301 | [
"Br",
"Bi"
] | [
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.5,
0.3332560658454895,
0
],
[
0.5,
0.6667439341545105,
0
],
[
0,
0.8332560658454895,
0
],
[
0,
0.1667439341545105,
0
],
[
0.7589434385299683,
0.17441344261169434,
0.24957934021949768
],
[
0.24105657637119293,
0.1744134426116... | {
"a": 7.269318103790283,
"b": 12.55036449432373,
"c": 7.0352983474731445,
"alpha": 90,
"beta": 110.4640121459961,
"gamma": 90
} | 12 | BiBr3 | general_inorganic | false | null | 2.8692 | 0.002342 | -1.170171 | false | [
"halide"
] | null |
mp-568388 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.3206123411655426,
0.5,
0.00962809007614851
],
[
0.1954295039176941,
0,
0.2784995138645172
],
[
0.3045704960823059,
0.5,
0.7215004563331604
],
[
0.1793876439332962,
0,
0.9903718829154968
],
[
0.820612370967865,
0,
0.00962809007614851
]... | {
"a": 15.230262756347656,
"b": 4.394894599914551,
"c": 10.881229400634766,
"alpha": 90,
"beta": 105.92040252685547,
"gamma": 90
} | 12 | BiI | general_inorganic | false | null | 0.8279 | 0.027 | -0.483925 | false | [
"halide"
] | null |
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