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-11239 | [
"Zr",
"Ag"
] | [
40,
40,
47,
47
] | 4 | 2 | [
[
0.5,
0,
0.14387507736682892
],
[
0,
0.5,
0.8561249375343323
],
[
0.5,
0,
0.6135864853858948
],
[
0,
0.5,
0.3864135146141052
]
] | {
"a": 3.4825336933135986,
"b": 3.4825336933135986,
"c": 6.601409435272217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ZrAg | hard_negative | false | null | 0 | 0 | -0.128848 | true | [
"metallic"
] | null |
mp-1147625 | [
"S",
"In"
] | [
49,
49,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7090970277786255
],
[
0.5,
0,
0.2909030020236969
],
[
0,
0.5,
0.3638269901275635
],
[
0.5,
0,
0.6361730098724365
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6525490283966064,
"b": 3.6525490283966064,
"c": 9.121976852416992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | InS2 | hard_negative | false | null | 0 | 0.289274 | -0.330353 | true | [
"sulfide",
"metallic"
] | null |
mp-1147643 | [
"C",
"S"
] | [
6,
6,
16,
16
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.15949299931526184
],
[
0.5,
0,
0.8405069708824158
]
] | {
"a": 3.564824104309082,
"b": 3.564824104309082,
"c": 4.126673221588135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CS | hard_negative | false | null | 0 | 1.34716 | 1.34716 | true | [
"sulfide",
"metallic"
] | null |
mp-1147746 | [
"S",
"Co"
] | [
27,
27,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7650948762893677
],
[
0,
0.5,
0.23490509390830994
]
] | {
"a": 3.623375177383423,
"b": 3.623375177383423,
"c": 5.012886047363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CoS | hard_negative | false | null | 0 | 0.084537 | -0.375892 | true | [
"sulfide",
"metallic"
] | null |
mp-1182030 | [
"N",
"Br"
] | [
35,
35,
7,
7
] | 4 | 2 | [
[
0,
0.5,
0.3541730046272278
],
[
0.5,
0,
0.6458269953727722
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 4.2814040184021,
"b": 4.2814040184021,
"c": 3.764714002609253,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | BrN | hard_negative | false | null | 0 | 1.833951 | 1.833951 | true | [
"halide",
"metallic"
] | null |
mp-1212113 | [
"N",
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.26702800393104553,
0.23297199606895447,
0.28958699107170105
],
[
0.7329720258712769,
0.7670279741287231,
0.28958699107170105
],
[
0.26702800393104553,
0.7670279741287231,
0.28958699107170105
],
[
0.23297199606895447,
0.26702800393104553,
0.710412979125... | {
"a": 11.497477531433105,
"b": 11.497477531433105,
"c": 7.079946041107178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | I2N3 | hard_negative | false | null | 0 | 1.374131 | 1.1774 | true | [
"halide",
"metallic"
] | null |
mp-1228815 | [
"Al",
"Re"
] | [
13,
13,
75,
75
] | 4 | 2 | [
[
0.5,
0,
0.37216654419898987
],
[
0,
0.5,
0.6278334856033325
],
[
0.5,
0,
0.8651555180549622
],
[
0,
0.5,
0.13484449684619904
]
] | {
"a": 3.085299253463745,
"b": 3.085299253463745,
"c": 5.939255714416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | AlRe | hard_negative | false | null | 0 | 0 | -0.382195 | true | [
"metallic"
] | null |
mp-1232036 | [
"Se",
"In"
] | [
49,
49,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7064679861068726
],
[
0.5,
0,
0.29353201389312744
],
[
0,
0.5,
0.36621201038360596
],
[
0.5,
0,
0.633787989616394
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.894892930984497,
"b": 3.894892930984497,
"c": 9.62623119354248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | InSe2 | hard_negative | false | null | 0 | 0.173262 | -0.398978 | true | [
"metallic"
] | null |
mp-1232117 | [
"S",
"Eu"
] | [
63,
63,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7130410075187683
],
[
0.5,
0,
0.2869589924812317
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3654420077800751
],
[
0.5,
0,
0.6345580220222473
]
] | {
"a": 3.8993918895721436,
"b": 3.8993918895721436,
"c": 8.586978912353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | EuS2 | hard_negative | false | null | 0 | 0.068032 | -1.597163 | true | [
"sulfide",
"metallic"
] | null |
mp-1232214 | [
"Se",
"Y"
] | [
39,
39,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7265569567680359
],
[
0.5,
0,
0.2734430134296417
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.630372941493988
],
[
0,
0.5,
0.36962705850601196
]
] | {
"a": 4.070157527923584,
"b": 4.070157527923584,
"c": 8.315751075744629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | YSe2 | hard_negative | false | null | 0 | 0.041849 | -1.790772 | true | [
"metallic"
] | null |
mp-1232216 | [
"Se",
"Pm"
] | [
61,
61,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7262845039367676
],
[
0.5,
0,
0.27371546626091003
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3681216835975647
],
[
0.5,
0,
0.6318783164024353
]
] | {
"a": 4.137692928314209,
"b": 4.137692928314209,
"c": 8.507229804992676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PmSe2 | hard_negative | false | null | 0 | 0.025037 | -1.85818 | true | [
"metallic"
] | null |
mp-1232230 | [
"Se",
"Eu"
] | [
63,
63,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7125646471977234
],
[
0.5,
0,
0.2874353528022766
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3655109405517578
],
[
0.5,
0,
0.6344890594482422
]
] | {
"a": 4.094818592071533,
"b": 4.094818592071533,
"c": 8.877161026000977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | EuSe2 | hard_negative | false | null | 0 | 0.013628 | -1.557903 | true | [
"metallic"
] | null |
mp-1232237 | [
"Sc",
"Se"
] | [
21,
21,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7267760038375854
],
[
0.5,
0,
0.27322399616241455
],
[
0,
0.5,
0.37330999970436096
],
[
0.5,
0,
0.6266899704933167
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9508519172668457,
"b": 3.9508519172668457,
"c": 7.933309078216553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ScSe2 | hard_negative | false | null | 0 | 0.073452 | -1.562565 | true | [
"metallic"
] | null |
mp-1232271 | [
"S",
"Pm"
] | [
61,
61,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7253919839859009
],
[
0.5,
0,
0.27460798621177673
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3669559955596924
],
[
0.5,
0,
0.6330440044403076
]
] | {
"a": 3.942431926727295,
"b": 3.942431926727295,
"c": 8.18033218383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PmS2 | hard_negative | false | null | 0 | 0.072759 | -1.948663 | true | [
"sulfide",
"metallic"
] | null |
mp-1232273 | [
"S",
"Sm"
] | [
62,
62,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.725570023059845
],
[
0.5,
0,
0.2744300067424774
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3668909966945648
],
[
0.5,
0,
0.6331089735031128
]
] | {
"a": 3.9303410053253174,
"b": 3.9303410053253174,
"c": 8.124105453491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SmS2 | hard_negative | false | null | 0 | 0.069363 | -2.001702 | true | [
"sulfide",
"metallic"
] | null |
mp-1232897 | [
"N",
"Cr"
] | [
24,
24,
7,
7
] | 4 | 2 | [
[
0,
0.5,
0.7301779985427856
],
[
0.5,
0,
0.26982200145721436
],
[
0.5,
0,
0.7650629878044128
],
[
0,
0.5,
0.23493699729442596
]
] | {
"a": 2.932302951812744,
"b": 2.932302951812744,
"c": 4.134653091430664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CrN | hard_negative | false | null | 0 | 0.07692 | -0.672267 | true | [
"metallic"
] | null |
mp-1273331 | [
"O",
"V"
] | [
23,
23,
8,
8
] | 4 | 2 | [
[
0,
0.5,
0.7366399765014648
],
[
0.5,
0,
0.26335999369621277
],
[
0,
0.5,
0.23711100220680237
],
[
0.5,
0,
0.76288902759552
]
] | {
"a": 3.1305932998657227,
"b": 3.1305932998657227,
"c": 4.39298152923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | VO | general_inorganic | false | null | 0.8225 | 0.062567 | -2.049556 | false | [
"oxide"
] | null |
mp-13152 | [
"Ti",
"Se"
] | [
22,
22,
34,
34
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.23944400250911713
],
[
0,
0.5,
0.7605559825897217
]
] | {
"a": 4.178357124328613,
"b": 4.178357124328613,
"c": 5.9844231605529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiSe | hard_negative | false | null | 0 | 0.297596 | -1.065547 | true | [
"metallic"
] | null |
mp-13156 | [
"Ag",
"Hf"
] | [
72,
72,
47,
47
] | 4 | 2 | [
[
0,
0.5,
0.8584624528884888
],
[
0.5,
0,
0.14153751730918884
],
[
0,
0.5,
0.38411185145378113
],
[
0.5,
0,
0.6158881783485413
]
] | {
"a": 3.421874523162842,
"b": 3.421874523162842,
"c": 6.571723937988281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HfAg | hard_negative | false | null | 0 | 0 | -0.113591 | true | [
"metallic"
] | null |
mp-1323 | [
"F",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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,
... | 64 | 2 | [
[
0.3364439904689789,
0.5,
0.6715970039367676
],
[
0.6635559797286987,
0.5,
0.6715970039367676
],
[
0,
0.16355599462985992,
0.6715970039367676
],
[
0,
0.8364440202713013,
0.6715970039367676
],
[
0.5,
0.3364439904689789,
0.3284029960632324
... | {
"a": 10.326583862304688,
"b": 10.326583862304688,
"c": 7.275786876678467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | AlF3 | general_inorganic | false | null | 7.4026 | 0.013772 | -3.851997 | false | [
"halide"
] | null |
mp-1329 | [
"Te",
"La"
] | [
57,
57,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.2733956277370453
],
[
0.5,
0,
0.7266043424606323
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6329991221427917
],
[
0.5,
0,
0.36700084805488586
]
] | {
"a": 4.569759845733643,
"b": 4.569759845733643,
"c": 9.284927368164062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LaTe2 | hard_negative | false | null | 0 | 0.002946 | -1.679725 | true | [
"metallic"
] | null |
mp-1657 | [
"As",
"U"
] | [
92,
92,
33,
33,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.28117358684539795
],
[
0.5,
0,
0.718826413154602
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6387495398521423
],
[
0.5,
0,
0.36125046014785767
]
] | {
"a": 3.9757492542266846,
"b": 3.9757492542266846,
"c": 8.297367095947266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | UAs2 | hard_negative | false | null | 0 | 0 | -0.871103 | true | [
"metallic"
] | null |
mp-1825 | [
"Cu",
"Sb"
] | [
29,
29,
29,
29,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.26214316487312317
],
[
0,
0.5,
0.7378568053245544
],
[
0.5,
0,
0.7019222378730774
],
[
0,
0.5,
0.298077791929245
]
] | {
"a": 4.020297527313232,
"b": 4.020297527313232,
"c": 5.993244171142578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Cu2Sb | hard_negative | false | null | 0 | 0.034372 | 0.034372 | true | [
"metallic"
] | null |
mp-19443 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0.5,
0.9348181486129761
],
[
0.5,
0,
0.06518185138702393
],
[
0,
0.5,
0.4891767203807831
],
[
0.5,
0,
0.5108233094215393
],
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.25,
0.... | {
"a": 5.324997425079346,
"b": 5.324997425079346,
"c": 3.9444944858551025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | WO3 | general_inorganic | false | null | 1.1503 | 0.005914 | -2.184947 | false | [
"oxide"
] | null |
mp-19867 | [
"As",
"Np"
] | [
93,
93,
33,
33,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.7156559228897095
],
[
0.5,
0,
0.2843441069126129
],
[
0,
0.5,
0.3593182861804962
],
[
0.5,
0,
0.6406816840171814
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9915525913238525,
"b": 3.9915525913238525,
"c": 8.229788780212402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NpAs2 | hard_negative | false | null | 0 | 0 | -0.9375 | true | [
"metallic"
] | null |
mp-19921 | [
"O",
"Pb"
] | [
82,
82,
8,
8
] | 4 | 2 | [
[
0.5,
0,
0.22597478330135345
],
[
0,
0.5,
0.7740252017974854
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.99951434135437,
"b": 3.99951434135437,
"c": 5.2598161697387695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PbO | general_inorganic | false | null | 1.4636 | 0 | -1.469972 | false | [
"oxide"
] | null |
mp-20215 | [
"S",
"La"
] | [
57,
57,
16,
16
] | 4 | 2 | [
[
0,
0.5,
0.6215909719467163
],
[
0.5,
0,
0.3784089982509613
],
[
0.5,
0,
0.6545619964599609
],
[
0,
0.5,
0.34543800354003906
]
] | {
"a": 4.075503826141357,
"b": 4.075503826141357,
"c": 10.600259780883789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LaS | hard_negative | false | null | 0 | 0.281946 | -2.148466 | true | [
"sulfide",
"metallic"
] | null |
mp-20426 | [
"Fe",
"As"
] | [
26,
26,
26,
26,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.6822410225868225
],
[
0.5,
0,
0.3177590072154999
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.2651039958000183
],
[
0.5,
0,
0.7348960041999817
]
] | {
"a": 3.663817882537842,
"b": 3.663817882537842,
"c": 5.808704853057861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Fe2As | hard_negative | false | null | 0 | 0.067169 | -0.064636 | true | [
"metallic"
] | null |
mp-20552 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.666592001914978
],
[
0.5,
0,
0.333407998085022
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.280674010515213
],
[
0.5,
0,
0.7193260192871094
]
] | {
"a": 3.560749053955078,
"b": 3.560749053955078,
"c": 6.325620174407959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Cr2As | hard_negative | false | null | 0 | 0.08109 | -0.042651 | true | [
"metallic"
] | null |
mp-20560 | [
"S",
"Ce"
] | [
58,
58,
16,
16
] | 4 | 2 | [
[
0.5,
0,
0.37953200936317444
],
[
0,
0.5,
0.620468020439148
],
[
0,
0.5,
0.3463659882545471
],
[
0.5,
0,
0.6536340117454529
]
] | {
"a": 3.965924024581909,
"b": 3.965924024581909,
"c": 10.419657707214355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CeS | hard_negative | false | null | 0 | 0.320531 | -1.921237 | true | [
"sulfide",
"metallic"
] | null |
mp-20664 | [
"Mn",
"Sb"
] | [
25,
25,
25,
25,
51,
51
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.3037024736404419
],
[
0,
0.5,
0.6962975263595581
],
[
0.5,
0,
0.7123227715492249
],
[
0,
0.5,
0.28767725825309753
]
] | {
"a": 4.037845611572266,
"b": 4.037845611572266,
"c": 6.7910566329956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Mn2Sb | hard_negative | false | null | 0 | 0 | -0.21541 | true | [
"metallic"
] | null |
mp-2078 | [
"Ti",
"Cu"
] | [
22,
22,
29,
29
] | 4 | 2 | [
[
0,
0.5,
0.35450097918510437
],
[
0.5,
0,
0.645499050617218
],
[
0,
0.5,
0.8922064900398254
],
[
0.5,
0,
0.10779350996017456
]
] | {
"a": 3.09757661819458,
"b": 3.09757661819458,
"c": 5.8842854499816895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiCu | hard_negative | false | null | 0 | 0 | -0.13851 | true | [
"metallic"
] | null |
mp-2097 | [
"O",
"Sn"
] | [
50,
50,
8,
8
] | 4 | 2 | [
[
0,
0.5,
0.235373854637146
],
[
0.5,
0,
0.764626145362854
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.813695192337036,
"b": 3.813695192337036,
"c": 4.886913299560547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SnO | general_inorganic | false | null | 0.4096 | 0 | -1.629702 | false | [
"oxide"
] | null |
mp-21149 | [
"O",
"Gd"
] | [
64,
64,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0.5,
0.7321130037307739
],
[
0.5,
0,
0.2678869962692261
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.635420024394989
],
[
0,
0.5,
0.3645800054073334
]
] | {
"a": 3.373379945755005,
"b": 3.373379945755005,
"c": 6.465444087982178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | GdO2 | hard_negative | false | null | 0 | 0.14634 | -3.099837 | true | [
"oxide",
"metallic"
] | null |
mp-21273 | [
"Fe",
"Te"
] | [
26,
26,
52,
52
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.7203090190887451
],
[
0.5,
0,
0.27969101071357727
]
] | {
"a": 3.6560099124908447,
"b": 3.6560099124908447,
"c": 6.51450777053833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | FeTe | hard_negative | false | null | 0 | 0.076454 | -0.270043 | true | [
"metallic"
] | null |
mp-21335 | [
"Te",
"U"
] | [
92,
92,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7311211228370667
],
[
0.5,
0,
0.26887884736061096
],
[
0,
0.5,
0.36797788739204407
],
[
0.5,
0,
0.6320221424102783
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.504085063934326,
"b": 4.504085063934326,
"c": 9.036334991455078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | UTe2 | hard_negative | false | null | 0 | 0.053629 | -1.02486 | true | [
"metallic"
] | null |
mp-22917 | [
"Cu",
"Br"
] | [
29,
29,
35,
35
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.26423487067222595
],
[
0,
0.5,
0.7357651591300964
]
] | {
"a": 3.853972911834717,
"b": 3.853972911834717,
"c": 6.0447773933410645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CuBr | general_inorganic | false | null | 0.9962 | 0.001819 | -0.515793 | false | [
"halide"
] | null |
mp-23313 | [
"In",
"Bi"
] | [
49,
49,
83,
83
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.3600142300128937
],
[
0,
0.5,
0.6399857997894287
]
] | {
"a": 4.910819053649902,
"b": 4.910819053649902,
"c": 5.222282409667969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | InBi | hard_negative | false | null | 0 | 0.044327 | -0.027261 | true | [
"metallic"
] | null |
mp-2394167 | [
"N",
"V"
] | [
23,
23,
7,
7
] | 4 | 2 | [
[
0.5,
0,
0.7819141149520874
],
[
0,
0.5,
0.2180858850479126
],
[
0.5,
0,
0.2661762833595276
],
[
0,
0.5,
0.7338237166404724
]
] | {
"a": 2.877570867538452,
"b": 2.877570867538452,
"c": 4.244659423828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | VN | hard_negative | false | null | 0 | 0.175309 | -1.177219 | true | [
"metallic"
] | null |
mp-2550 | [
"Te",
"Nd"
] | [
60,
60,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.727888822555542
],
[
0.5,
0,
0.2721111476421356
],
[
0,
0.5,
0.3702830374240875
],
[
0.5,
0,
0.6297169327735901
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.514432430267334,
"b": 4.514432430267334,
"c": 9.170669555664062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NdTe2 | hard_negative | false | null | 0 | 0.0005 | -1.471921 | true | [
"metallic"
] | null |
mp-2707 | [
"Sb",
"U"
] | [
92,
92,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0.5,
0.2772101163864136
],
[
0.5,
0,
0.7227898836135864
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6399863958358765
],
[
0.5,
0,
0.36001357436180115
]
] | {
"a": 4.3263444900512695,
"b": 4.3263444900512695,
"c": 8.940797805786133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | USb2 | hard_negative | false | null | 0 | 0 | -0.5145 | true | [
"metallic"
] | null |
mp-2766207 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
16,
16
] | 6 | 2 | [
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0,
0.3265100121498108
],
[
0,
0.5,
0.6734899878501892
]
] | {
"a": 5.81302547454834,
"b": 5.81302547454834,
"c": 4.000699996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Ag2S | general_inorganic | false | null | 0.6685 | 0.013547 | -0.104827 | false | [
"sulfide"
] | null |
mp-27757 | [
"Be",
"B"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
5,
5
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.4802161455154419
],
[
0,
0.5,
0.5197838544845581
],
[
0.5,
0.5,
0.3049614429473877
],
[
0,
0,
0.3049614429473877
],
[
0,
0,
0.6950385570526123
],
[
0.5,
0... | {
"a": 3.356996774673462,
"b": 3.356996774673462,
"c": 7.006536483764648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Be4B | hard_negative | false | null | 0 | 0 | -0.016717 | true | [
"metallic"
] | null |
mp-30500 | [
"Ti",
"Cd"
] | [
22,
22,
48,
48
] | 4 | 2 | [
[
0,
0.5,
0.39127328991889954
],
[
0.5,
0,
0.6087266802787781
],
[
0,
0.5,
0.8666711449623108
],
[
0.5,
0,
0.1333288848400116
]
] | {
"a": 2.888101100921631,
"b": 2.888101100921631,
"c": 9.014182090759277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiCd | hard_negative | false | null | 0 | 0 | -0.072274 | true | [
"metallic"
] | null |
mp-413 | [
"P",
"U"
] | [
92,
92,
15,
15,
15,
15
] | 6 | 2 | [
[
0,
0.5,
0.2820277810096741
],
[
0.5,
0,
0.7179722189903259
],
[
0,
0.5,
0.6398516893386841
],
[
0.5,
0,
0.3601483404636383
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7988510131835938,
"b": 3.7988510131835938,
"c": 7.8497419357299805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | UP2 | hard_negative | false | null | 0 | 0.041063 | -0.925098 | true | [
"metallic"
] | null |
mp-505531 | [
"S",
"Fe"
] | [
26,
26,
16,
16
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.23210500180721283
],
[
0,
0.5,
0.767894983291626
]
] | {
"a": 3.5924506187438965,
"b": 3.5924506187438965,
"c": 5.268322944641113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | FeS | hard_negative | false | null | 0 | 0 | -0.757441 | true | [
"sulfide",
"metallic"
] | null |
mp-505536 | [
"Te",
"Ce"
] | [
58,
58,
52,
52,
52,
52
] | 6 | 2 | [
[
0.5,
0,
0.7302970290184021
],
[
0,
0.5,
0.2697030007839203
],
[
0,
0,
0
],
[
0,
0.5,
0.6291829943656921
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.37081700563430786
]
] | {
"a": 4.506471157073975,
"b": 4.506471157073975,
"c": 9.060937881469727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CeTe2 | hard_negative | false | null | 0 | 0.216078 | -1.497663 | true | [
"metallic"
] | null |
mp-557835 | [
"F",
"Tl"
] | [
81,
81,
9,
9
] | 4 | 2 | [
[
0,
0.5,
0.7441732883453369
],
[
0.5,
0,
0.2558267414569855
],
[
0.5,
0,
0.8642252087593079
],
[
0,
0.5,
0.13577480614185333
]
] | {
"a": 3.6889278888702393,
"b": 3.6889278888702393,
"c": 6.223582744598389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TlF | general_inorganic | false | null | 2.9859 | 0.003034 | -1.868527 | false | [
"halide"
] | null |
mp-558947 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
... | 144 | 2 | [
[
0.14326700568199158,
0.24438700079917908,
0.40671899914741516
],
[
0.6919400095939636,
0.41907599568367004,
0.03921100124716759
],
[
0.08092399686574936,
0.19193999469280243,
0.03921100124716759
],
[
0.24438700079917908,
0.14326700568199158,
0.5932809710... | {
"a": 19.60776138305664,
"b": 19.60776138305664,
"c": 7.496449947357178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SiO2 | general_inorganic | false | null | 5.7972 | 0.015425 | -3.257407 | false | [
"oxide",
"silicate"
] | null |
mp-567586 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 106 | 2 | [
[
0.5,
0.24665099382400513,
0.11711300164461136
],
[
0.8297950029373169,
0.6702049970626831,
0.3867590129375458
],
[
0,
0.15880200266838074,
0.41304099559783936
],
[
0.5,
0,
0.7037760019302368
],
[
0.1702049970626831,
0.6702049970626831,
0.... | {
"a": 16.125133514404297,
"b": 16.125133514404297,
"c": 9.465407371520996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Nd17Au36 | hard_negative | false | null | 0 | 0 | -0.767525 | true | [
"metallic"
] | null |
mp-569679 | [
"Zn",
"Se"
] | [
30,
30,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2462799996137619
],
[
0.5,
0,
0.7537199854850769
]
] | {
"a": 4.107701778411865,
"b": 4.107701778411865,
"c": 6.070350170135498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ZnSe | general_inorganic | false | null | 1.9671 | 0.16 | -0.791561 | false | null | null |
mp-569858 | [
"Bi",
"U"
] | [
92,
92,
83,
83,
83,
83
] | 6 | 2 | [
[
0.5,
0,
0.716805100440979
],
[
0,
0.5,
0.283194899559021
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6471768021583557
],
[
0,
0,
0
],
[
0.5,
0,
0.3528231978416443
]
] | {
"a": 4.5122857093811035,
"b": 4.5122857093811035,
"c": 9.116454124450684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | UBi2 | hard_negative | false | null | 0 | 0 | -0.232413 | true | [
"metallic"
] | null |
mp-571033 | [
"Ni",
"Se"
] | [
28,
28,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7328284978866577
],
[
0,
0.5,
0.2671715319156647
]
] | {
"a": 3.677516460418701,
"b": 3.677516460418701,
"c": 5.37066125869751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NiSe | hard_negative | false | null | 0 | 0.092453 | -0.23668 | true | [
"metallic"
] | null |
mp-571335 | [
"Bi",
"Th"
] | [
90,
90,
83,
83,
83,
83
] | 6 | 2 | [
[
0,
0.5,
0.7213312983512878
],
[
0.5,
0,
0.27866870164871216
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36259451508522034
],
[
0.5,
0,
0.6374054551124573
],
[
0,
0,
0
]
] | {
"a": 4.547939300537109,
"b": 4.547939300537109,
"c": 9.37700080871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ThBi2 | hard_negative | false | null | 0 | 0 | -0.521907 | true | [
"metallic"
] | null |
mp-580226 | [
"Cu",
"Se"
] | [
29,
29,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7229964137077332
],
[
0,
0.5,
0.27700358629226685
]
] | {
"a": 3.7745800018310547,
"b": 3.7745800018310547,
"c": 5.438343048095703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CuSe | hard_negative | false | null | 0 | 0.053843 | -0.131383 | true | [
"metallic"
] | null |
mp-600015 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.614937424659729,
0.7247397303581238,
0.8543464541435242
],
[
0.22473971545696259,
0.885062575340271,
0.8543464541435242
],
[
0.7752602696418762,
0.11493740230798721,
0.8543464541435242
],
[
0.885062575340271,
0.22473971545696259,
0.14565353095531464
... | {
"a": 13.62927532196045,
"b": 13.62927532196045,
"c": 7.6368560791015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SiO2 | general_inorganic | false | null | 5.8166 | 0.019213 | -3.253618 | false | [
"oxide",
"silicate"
] | null |
mp-604908 | [
"Co",
"Se"
] | [
27,
27,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.743158757686615
],
[
0,
0.5,
0.2568412721157074
]
] | {
"a": 3.588721513748169,
"b": 3.588721513748169,
"c": 5.575410842895508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CoSe | hard_negative | false | null | 0 | 0.120583 | -0.185502 | true | [
"metallic"
] | null |
mp-604910 | [
"Mn",
"Se"
] | [
25,
25,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7503169775009155
],
[
0,
0.5,
0.24968299269676208
]
] | {
"a": 3.6132891178131104,
"b": 3.6132891178131104,
"c": 6.246356010437012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | MnSe | hard_negative | false | null | 0 | 0.023666 | -0.926235 | true | [
"metallic"
] | null |
mp-604914 | [
"V",
"Se"
] | [
23,
23,
34,
34
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.7376279830932617
],
[
0.5,
0,
0.2623719871044159
]
] | {
"a": 3.6290299892425537,
"b": 3.6290299892425537,
"c": 6.5722222328186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | VSe | hard_negative | false | null | 0 | 0.123153 | -0.682918 | true | [
"metallic"
] | null |
mp-604915 | [
"Cr",
"Se"
] | [
24,
24,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2653760015964508
],
[
0.5,
0,
0.7346240282058716
]
] | {
"a": 3.5303590297698975,
"b": 3.5303590297698975,
"c": 6.320517063140869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CrSe | hard_negative | false | null | 0 | 0.138821 | -0.536536 | true | [
"metallic"
] | null |
mp-610522 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
33,
33
] | 6 | 2 | [
[
0.5,
0,
0.35281801223754883
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6471819877624512
],
[
0.5,
0,
0.7383260130882263
],
[
0,
0.5,
0.2616739869117737
]
] | {
"a": 3.6150150299072266,
"b": 3.6150150299072266,
"c": 6.334917068481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Mn2As | hard_negative | false | null | 0 | 0.016089 | -0.160625 | true | [
"metallic"
] | null |
mp-622570 | [
"Ti",
"Cu"
] | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29
] | 10 | 2 | [
[
0.5,
0,
0.4392363429069519
],
[
0.5,
0,
0.8544281125068665
],
[
0,
0.5,
0.5607636570930481
],
[
0,
0.5,
0.14557191729545593
],
[
0.5,
0,
0.04399079829454422
],
[
0.5,
0,
0.24452781677246094
],
[
0.5,
0,
0.6... | {
"a": 3.119589328765869,
"b": 3.119589328765869,
"c": 13.927522659301758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Ti2Cu3 | hard_negative | false | null | 0 | 0.002458 | -0.127568 | true | [
"metallic"
] | null |
mp-639690 | [
"S",
"Pu"
] | [
94,
94,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0,
0.7664972543716431
],
[
0,
0.5,
0.23350274562835693
],
[
0,
0.5,
0.8601762652397156
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.13982373476028442
]
] | {
"a": 3.9733498096466064,
"b": 3.9733498096466064,
"c": 7.7699971199035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PuS2 | hard_negative | false | null | 0 | 0 | -1.594299 | true | [
"sulfide",
"metallic"
] | null |
mp-640045 | [
"Ti",
"Bi"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 34 | 2 | [
[
0.5,
0,
0.4253403842449188
],
[
0.8574577569961548,
0,
0.8495563864707947
],
[
0,
0.5,
0.08141908049583435
],
[
0,
0.1425422579050064,
0.15044361352920532
],
[
0,
0.8574577569961548,
0.15044361352920532
],
[
0.6425422430038452,
... | {
"a": 10.288596153259277,
"b": 10.288596153259277,
"c": 7.430621147155762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Ti8Bi9 | hard_negative | false | null | 0 | 0 | -0.2105 | true | [
"metallic"
] | null |
mp-7097 | [
"As",
"Th"
] | [
90,
90,
33,
33,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.28120288252830505
],
[
0.5,
0,
0.7187971472740173
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6365869045257568
],
[
0.5,
0,
0.36341312527656555
]
] | {
"a": 4.105760097503662,
"b": 4.105760097503662,
"c": 8.607760429382324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ThAs2 | hard_negative | false | null | 0 | 0 | -1.215635 | true | [
"metallic"
] | null |
mp-7135 | [
"S",
"Tb"
] | [
65,
65,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.27342531085014343
],
[
0.5,
0,
0.726574718952179
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.3678990304470062
],
[
0,
0.5,
0.6321009993553162
]
] | {
"a": 3.866429090499878,
"b": 3.866429090499878,
"c": 7.972586154937744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TbS2 | hard_negative | false | null | 0 | 0.07526 | -1.921638 | true | [
"sulfide",
"metallic"
] | null |
mp-7192 | [
"Sc",
"Sb"
] | [
21,
21,
21,
21,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.34447842836380005
],
[
0,
0.5,
0.6555215716362
],
[
0.5,
0,
0.7192094922065735
],
[
0,
0.5,
0.2807904779911041
]
] | {
"a": 4.223977088928223,
"b": 4.223977088928223,
"c": 7.853163719177246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Sc2Sb | hard_negative | false | null | 0 | 0 | -0.88042 | true | [
"metallic"
] | null |
mp-725294 | [
"Te",
"I"
] | [
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0.5,
0.9116129875183105
],
[
0.5,
0,
0.08838699758052826
],
[
0.23389700055122375,
0.5,
0.9039450287818909
],
[
0.7661030292510986,
0.5,
0.9039450287818909
],
[
0,
0.7338969707489014,
0.9039450287818909
],
[
0,
0.2661029994... | {
"a": 12.738044738769531,
"b": 12.738044738769531,
"c": 5.947278022766113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TeI7 | hard_negative | false | null | 0 | 0 | -0.267606 | true | [
"halide",
"metallic"
] | null |
mp-726332 | [
"N",
"S"
] | [
16,
16,
7,
7
] | 4 | 2 | [
[
0,
0.5,
0.17848500609397888
],
[
0.5,
0,
0.8215150237083435
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.642317056655884,
"b": 3.642317056655884,
"c": 3.6339380741119385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SN | hard_negative | false | null | 0 | 1.126452 | 1.126452 | true | [
"sulfide",
"metallic"
] | null |
mp-7474 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
33,
33
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.2999563217163086
],
[
0,
0.5,
0.7000436782836914
],
[
0.5,
0,
0.7130104303359985
],
[
0,
0.5,
0.28698956966400146
]
] | {
"a": 3.773566722869873,
"b": 3.773566722869873,
"c": 5.879378318786621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Cu2As | hard_negative | false | null | 0 | 0.016657 | 0.016657 | true | [
"metallic"
] | null |
mp-7487 | [
"O",
"Ba"
] | [
56,
56,
8,
8
] | 4 | 2 | [
[
0.5,
0,
0.272460013628006
],
[
0,
0.5,
0.7275400161743164
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.759216785430908,
"b": 4.759216785430908,
"c": 3.951356887817383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | BaO | general_inorganic | false | null | 2.7678 | 0.131665 | -2.691978 | false | [
"oxide"
] | null |
mp-7568 | [
"Sb",
"Th"
] | [
90,
90,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5,
0,
0.2773859202861786
],
[
0,
0.5,
0.7226141095161438
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.6344324946403503
],
[
0,
0.5,
0.36556747555732727
]
] | {
"a": 4.407517433166504,
"b": 4.407517433166504,
"c": 9.204717636108398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ThSb2 | hard_negative | false | null | 0 | 0 | -0.923205 | true | [
"metallic"
] | null |
mp-7698 | [
"S",
"Nd"
] | [
60,
60,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7256150245666504
],
[
0.5,
0,
0.274385005235672
],
[
0,
0.5,
0.36685699224472046
],
[
0.5,
0,
0.6331430077552795
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.973267078399658,
"b": 3.973267078399658,
"c": 8.233064651489258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NdS2 | hard_negative | false | null | 0 | 0.077645 | -1.938291 | true | [
"sulfide",
"metallic"
] | null |
mp-7859 | [
"S",
"Zr"
] | [
40,
40,
16,
16
] | 4 | 2 | [
[
0,
0.5,
0.816858172416687
],
[
0.5,
0,
0.18314185738563538
],
[
0,
0.5,
0.3019248843193054
],
[
0.5,
0,
0.6980751156806946
]
] | {
"a": 3.587743043899536,
"b": 3.587743043899536,
"c": 5.599074840545654,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ZrS | hard_negative | false | null | 0 | 0 | -1.68456 | true | [
"sulfide",
"metallic"
] | null |
mp-849092 | [
"S",
"Ni"
] | [
28,
28,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0,
0.4268069863319397
],
[
0,
0.5,
0.5731930136680603
],
[
0,
0,
0
],
[
0.5,
0,
0.645425021648407
],
[
0,
0.5,
0.3545750081539154
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2227540016174316,
"b": 3.2227540016174316,
"c": 10.149785995483398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NiS2 | hard_negative | false | null | 0 | 0.305602 | -0.285924 | true | [
"sulfide",
"metallic"
] | null |
mp-8732 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
34,
34
] | 6 | 2 | [
[
0.5,
0,
0.7668342590332031
],
[
0,
0.5,
0.23316575586795807
],
[
0,
0.5,
0.9256590604782104
],
[
0.5,
0,
0.07434090971946716
],
[
0,
0.5,
0.6478056907653809
],
[
0.5,
0,
0.35219427943229675
]
] | {
"a": 3.3825883865356445,
"b": 3.3825883865356445,
"c": 10.23734188079834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Ta2Se | hard_negative | false | null | 0 | 0 | -0.512051 | true | [
"metallic"
] | null |
mp-973750 | [
"Te",
"Lu"
] | [
71,
71,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.2708440124988556
],
[
0.5,
0,
0.7291560173034668
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6276080012321472
],
[
0.5,
0,
0.3723919987678528
]
] | {
"a": 4.415897846221924,
"b": 4.415897846221924,
"c": 8.715547561645508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LuTe2 | hard_negative | false | null | 0 | 0.0956 | -1.298998 | true | [
"metallic"
] | null |
mp-975652 | [
"Te",
"Pr"
] | [
59,
59,
52,
52,
52,
52
] | 6 | 2 | [
[
0.5,
0,
0.27175238728523254
],
[
0,
0.5,
0.7282475829124451
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.630013644695282
],
[
0,
0.5,
0.369986355304718
]
] | {
"a": 4.528005599975586,
"b": 4.528005599975586,
"c": 9.255685806274414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PrTe2 | hard_negative | false | null | 0 | 0 | -1.485818 | true | [
"metallic"
] | null |
mp-9978 | [
"Se",
"Er"
] | [
68,
68,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7269219160079956
],
[
0.5,
0,
0.2730780839920044
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.6296706199645996
],
[
0,
0.5,
0.3703294098377228
]
] | {
"a": 4.033401012420654,
"b": 4.033401012420654,
"c": 8.222223281860352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ErSe2 | hard_negative | false | null | 0 | 0.067317 | -1.744228 | true | [
"metallic"
] | null |
mp-998972 | [
"Ti",
"Au"
] | [
22,
22,
79,
79
] | 4 | 2 | [
[
0,
0.5,
0.8644988536834717
],
[
0.5,
0,
0.13550114631652832
],
[
0,
0.5,
0.36034485697746277
],
[
0.5,
0,
0.6396551728248596
]
] | {
"a": 3.3222622871398926,
"b": 3.3222622871398926,
"c": 6.102921962738037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiAu | hard_negative | false | null | 0 | 0 | -0.475908 | true | [
"metallic"
] | null |
mp-999133 | [
"Pd",
"Ta"
] | [
73,
73,
46,
46
] | 4 | 2 | [
[
0,
0.5,
0.8548160791397095
],
[
0.5,
0,
0.14518393576145172
],
[
0,
0.5,
0.36906126141548157
],
[
0.5,
0,
0.630938708782196
]
] | {
"a": 3.2874317169189453,
"b": 3.2874317169189453,
"c": 6.083387851715088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TaPd | hard_negative | false | null | 0 | 0 | -0.366912 | true | [
"metallic"
] | null |
mp-1019078 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.19003599882125854,
0.75
],
[
0.5,
0.8099640011787415,
0.25
],
[
0.8233450055122375,
0.6982089877128601,
0.6916840076446533
],
[
0.17665499448776245,
0.6982089877128601,
0.8083159923553467
],
[
0.17665499448776245,
0.3017910122871399,
... | {
"a": 4.241629123687744,
"b": 2.9571800231933594,
"c": 4.994145393371582,
"alpha": 90,
"beta": 114.15518951416016,
"gamma": 90
} | 13 | ReN2 | hard_negative | false | null | 0 | 0.151584 | 0.11204 | true | [
"metallic"
] | null |
mp-1042656 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.5,
0.3447290062904358,
0.75
],
[
0.5,
0.6552709937095642,
0.25
],
[
0.759568989276886,
0.1694280058145523,
0.4939889907836914
],
[
0.24043099582195282,
0.1694280058145523,
0.006010999903082848
],
[
0.24043099582195282,
0.8305720090866089,
... | {
"a": 5.072256088256836,
"b": 5.8531670570373535,
"c": 10.84266185760498,
"alpha": 90,
"beta": 117.24356079101562,
"gamma": 90
} | 13 | W3O8 | general_inorganic | false | null | 1.8294 | 0.090626 | -2.058182 | false | [
"oxide"
] | null |
mp-1080854 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 54 | 2 | [
[
0.0644177719950676,
0.8241618871688843,
0.0089239701628685
],
[
0.9355822205543518,
0.8241618871688843,
0.4910760223865509
],
[
0.9355822205543518,
0.17583811283111572,
0.9910760521888733
],
[
0.0644177719950676,
0.17583811283111572,
0.5089239478111267
... | {
"a": 12.480957984924316,
"b": 14.900275230407715,
"c": 29.079681396484375,
"alpha": 90,
"beta": 114.1666259765625,
"gamma": 90
} | 13 | CeSe2 | general_inorganic | false | null | 1.0131 | 0.545037 | -1.394091 | false | null | null |
mp-1098705 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.29204198718070984,
0.7591729760169983,
0.5624409914016724
],
[
0.7079579830169678,
0.7591729760169983,
0.9375590085983276
],
[
0.7079579830169678,
0.24082699418067932,
0.43755900859832764
],
[
0.29204198718070984,
0.24082699418067932,
0.062440998852252... | {
"a": 7.343253135681152,
"b": 7.392514228820801,
"c": 15.33813190460205,
"alpha": 90,
"beta": 113.01372528076172,
"gamma": 90
} | 13 | CeSe2 | general_inorganic | false | null | 0.2493 | 0.640969 | -1.29816 | false | null | null |
mp-1197211 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 66 | 2 | [
[
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0.75
],
[
0.5,
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0.25
],
[
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],
[
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0.9923200011253357,
0.7464190125465393
],
[
0.24608899652957916,
0.007679999805986881... | {
"a": 9.564820289611816,
"b": 8.985675811767578,
"c": 13.81055736541748,
"alpha": 90,
"beta": 133.43746948242188,
"gamma": 90
} | 13 | Sb3O8 | hard_negative | false | null | 0.0013 | 0.052863 | -1.615715 | false | [
"oxide"
] | null |
mp-1205379 | [
"H",
"Ge"
] | [
32,
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
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0.9237464666366577,
0.8430191278457642
],
[
0.23177531361579895,
0.9237464666366577,
0.6569808721542358
],
[
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0.0762535110116005,
0.15698085725307465
],
[
0.7682247161865234,
0.0762535110116005,
0.34301915764808655... | {
"a": 9.744148254394531,
"b": 4.935579299926758,
"c": 9.904160499572754,
"alpha": 90,
"beta": 117.57425689697266,
"gamma": 90
} | 13 | GeH4 | general_inorganic | false | null | 5.7745 | 0.008005 | -0.027599 | false | null | null |
mp-1213423 | [
"As",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
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63,
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63,
33,
33,
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33,
33,
33,
33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
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0.75
],
[
0,
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0.25
],
[
0.624871015548706,
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],
[
0.37512901425361633,
0.7536960244178772,
0.00012799999967683107
],
[
0.37512901425361633,
0.2463040053844452,
... | {
"a": 12.367714881896973,
"b": 5.997435092926025,
"c": 18.725955963134766,
"alpha": 90,
"beta": 130.67222595214844,
"gamma": 90
} | 13 | Eu2As3 | hard_negative | false | null | 0 | 0.00183 | -0.940168 | true | [
"metallic"
] | null |
mp-1213665 | [
"Sb",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
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63,
63,
63,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 40 | 2 | [
[
0,
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0.25
],
[
0,
0.9506739974021912,
0.75
],
[
0.7532680034637451,
0.44955798983573914,
0.2489520013332367
],
[
0.24673199653625488,
0.5504419803619385,
0.7510480284690857
],
[
0.24673199653625488,
0.44955798983573914,
... | {
"a": 13.146611213684082,
"b": 6.423661231994629,
"c": 19.868932723999023,
"alpha": 90,
"beta": 131.31924438476562,
"gamma": 90
} | 13 | Eu2Sb3 | hard_negative | false | null | 0 | 0.00668 | -0.931456 | true | [
"metallic"
] | null |
mp-1227634 | [
"Be",
"B"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
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5,
5,
5,
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5,
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5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 58 | 2 | [
[
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0.3101949989795685,
0.6388720273971558
],
[
0.0952569991350174,
0.6898049712181091,
0.13887199759483337
],
[
0.24732999503612518,
0.8487920165061951,
0.30890101194381714
],
[
0.24732999503612518,
0.15120799839496613,
0.808901011943817... | {
"a": 5.138780117034912,
"b": 9.20514965057373,
"c": 10.287659645080566,
"alpha": 90,
"beta": 119.75004577636719,
"gamma": 90
} | 13 | Be4B25 | hard_negative | false | null | 0 | 0.213313 | 0.210431 | true | [
"metallic"
] | null |
mp-1776732 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.3493014872074127,
0.9606980085372925,
0.10107500106096268
],
[
0.6506984829902649,
0.039301998913288116,
0.8989250063896179
],
[
0.3493014872074127,
0.039301998913288116,
0.6010749936103821
],
[
0.6506984829902649,
0.9606980085372925,
0.398925006389617... | {
"a": 4.252522945404053,
"b": 4.168817043304443,
"c": 14.56495189666748,
"alpha": 90,
"beta": 106.84502410888672,
"gamma": 90
} | 13 | Bi2O5 | hard_negative | false | null | 0 | 0.226295 | -1.024931 | true | [
"oxide",
"metallic"
] | null |
mp-2022276 | [
"Te",
"Au"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79
] | 12 | 2 | [
[
0.3072635233402252,
0.5892354846000671,
0.7621071934700012
],
[
0.194135382771492,
0.03685444965958595,
0.9933299422264099
],
[
0.194135382771492,
0.9631455540657043,
0.4933299720287323
],
[
0.6927365064620972,
0.5892354846000671,
0.7378928065299988
],... | {
"a": 8.90201187133789,
"b": 4.521783351898193,
"c": 10.252677917480469,
"alpha": 90,
"beta": 124.7698745727539,
"gamma": 90
} | 13 | Te2Au | hard_negative | false | null | 0 | 0.00368 | -0.087224 | true | [
"metallic"
] | null |
mp-2669 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 62 | 2 | [
[
0.9462299942970276,
0.4154210090637207,
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],
[
0.053769998252391815,
0.4154210090637207,
0.09698899835348129
],
[
0.053769998252391815,
0.5845789909362793,
0.5969889760017395
],
[
0.9462299942970276,
0.5845789909362793,
0.903011023998260... | {
"a": 13.697580337524414,
"b": 4.077513217926025,
"c": 17.352807998657227,
"alpha": 90,
"beta": 106.45372772216797,
"gamma": 90
} | 13 | Mo8O23 | general_inorganic | false | null | 0.3371 | 0.003938 | -1.931281 | false | [
"oxide"
] | null |
mp-27340 | [
"Cl",
"Re"
] | [
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.1844870001077652,
0.73226398229599,
0.30870699882507324
],
[
0.815513014793396,
0.73226398229599,
0.19129300117492676
],
[
0.815513014793396,
0.2677359879016876,
0.6912930011749268
],
[
0.1844870001077652,
0.2677359879016876,
0.8087069988250732
],
... | {
"a": 6.432366847991943,
"b": 7.067412853240967,
"c": 13.084165573120117,
"alpha": 90,
"beta": 93.45639038085938,
"gamma": 90
} | 13 | ReCl4 | hard_negative | false | null | 0 | 0.020704 | -0.677299 | true | [
"halide",
"metallic"
] | null |
mp-27701 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
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8,
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8,
8,
8,
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,
8,
8,
8,
8,
... | 70 | 2 | [
[
0.45360100269317627,
0.41070500016212463,
0.08192600309848785
],
[
0.5463989973068237,
0.41070500016212463,
0.41807401180267334
],
[
0.5463989973068237,
0.5892950296401978,
0.9180740118026733
],
[
0.45360100269317627,
0.5892950296401978,
0.58192598819732... | {
"a": 14.907773971557617,
"b": 4.106942176818848,
"c": 17.254297256469727,
"alpha": 90,
"beta": 95.14774322509766,
"gamma": 90
} | 13 | Mo9O26 | general_inorganic | false | null | 0.7422 | 0.00186 | -1.932169 | false | [
"oxide"
] | null |
mp-28777 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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42,
8,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 68 | 2 | [
[
0.5,
0.7704799771308899,
0.25
],
[
0.5,
0.22951999306678772,
0.75
],
[
0.7962750196456909,
0.2706240117549896,
0.1988230049610138
],
[
0.20372499525547028,
0.2706240117549896,
0.3011769950389862
],
[
0.20372499525547028,
0.7293760180473328,
... | {
"a": 6.890439033508301,
"b": 5.581418037414551,
"c": 28.4100284576416,
"alpha": 90,
"beta": 95.88770294189453,
"gamma": 90
} | 13 | Mo9O25 | hard_negative | false | null | 0 | 0.006341 | -1.936496 | true | [
"oxide",
"metallic"
] | null |
mp-31010 | [
"Ca",
"As"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
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33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
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0.2445644736289978,
0.00043141000787727535
],
[
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],
[
0.6246845126152039,
0.7554355263710022,
0.9995685815811157
],
[
0.37531545758247375,
0.7554355263710022,
0.50043141841888... | {
"a": 12.013921737670898,
"b": 5.836488723754883,
"c": 18.127933502197266,
"alpha": 90,
"beta": 130.52816772460938,
"gamma": 90
} | 13 | Ca2As3 | general_inorganic | false | null | 0.2843 | 0.003422 | -1.030304 | false | null | null |
mp-31070 | [
"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,
16,
16,
16,
16,
16,
16
] | 34 | 2 | [
[
0.6813852787017822,
0.031805019825696945,
0.37667351961135864
],
[
0.8186147212982178,
0.031805019825696945,
0.6233264803886414
],
[
0.3186147212982178,
0.9681949615478516,
0.6233264803886414
],
[
0.18138529360294342,
0.9681949615478516,
0.37667351961135... | {
"a": 9.386704444885254,
"b": 9.937806129455566,
"c": 10.152263641357422,
"alpha": 90,
"beta": 102.4159927368164,
"gamma": 90
} | 13 | As8S9 | general_inorganic | false | null | 1.7164 | 0.002155 | -0.156522 | false | [
"sulfide"
] | null |
mp-32625 | [
"Cl",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 30 | 2 | [
[
0,
0.25358545780181885,
0.75
],
[
0,
0.5988127589225769,
0.75
],
[
0,
0.7464145421981812,
0.25
],
[
0,
0.4011872410774231,
0.25
],
[
0.5,
0.07321900874376297,
0.75
],
[
0.5,
0.9267809987068176,
0.25
],
[
0.59614324... | {
"a": 6.246617794036865,
"b": 10.827773094177246,
"c": 13.295307159423828,
"alpha": 90,
"beta": 117.84596252441406,
"gamma": 90
} | 13 | MoCl4 | hard_negative | false | null | 0 | 0.003716 | -1.004682 | true | [
"halide",
"metallic"
] | null |
mp-545488 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7640900015830994,
0.2261900007724762,
0.5560709834098816
],
[
0.23590999841690063,
0.2261900007724762,
0.9439290165901184
],
[
0.7640900015830994,
0.7738100290298462,
0.056070998311042786
],
[
0.23590999841690063,
0.7738100290298462,
0.443928986787796
... | {
"a": 4.682654857635498,
"b": 4.684497833251953,
"c": 8.328126907348633,
"alpha": 90,
"beta": 113.26321411132812,
"gamma": 90
} | 13 | SiO2 | general_inorganic | false | null | 0.3345 | 0.703162 | -2.569669 | false | [
"oxide",
"silicate"
] | null |
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