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-980757 | [
"Sb",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.25025609135627747,
0,
0.25
],
[
0.7497438788414001,
0,
0.75
],
[
0,
0.25025609135627747,
0.25
],
[
0.7497438788414001,
0.7497438788414001,
0.25
],
[
0.25025609135627747,
0.25025609135627747,
0.75
],
[
0,
0.7497438788414001,
... | {
"a": 9.201663970947266,
"b": 9.201663970947266,
"c": 6.436110973358154,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sm5Sb3 | hard_negative | false | null | 0 | 0 | -1.121723 | true | [
"metallic"
] | null |
mp-9909 | [
"Sb",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0,
0.2562546133995056,
0.75
],
[
0,
0.7437453866004944,
0.25
],
[
0.2562546133995056,
0.2562546133995056,
0.25
],
[
0.2562546133995056,
0,
0.75
],
[
0.7437453866004944,
0.7437453866004944,
0.75
],
[
0.7437453866004944,
0,
... | {
"a": 10.134923934936523,
"b": 10.134923934936523,
"c": 7.89536190032959,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ba5Sb3 | hard_negative | false | null | 0 | 0 | -1.068958 | true | [
"metallic"
] | null |
mp-10000 | [
"S",
"Hf"
] | [
72,
72,
72,
72,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8998116254806519
],
[
0.3333333432674408,
0.6666666865348816,
0.39981162548065186
],
[
0.6666666865348816,
0.3333333432674408,
0.6001883745193481
],
[
0.3333333432674408,
0.6666666865348816,
0.10018835961818695
... | {
"a": 3.3742737770080566,
"b": 3.3742737770080566,
"c": 11.7174072265625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf2S | hard_negative | false | null | 0 | 0 | -1.171399 | true | [
"sulfide",
"metallic"
] | null |
mp-10009 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
52,
52,
52,
52
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1803448349237442
],
[
0.6666666865348816,
0.3333333432674408,
0.680344820022583
],
[
0.6666666865348816,
0.3333333432674408,
0.819655179977417
],
[
0.3333333432674408,
0.6666666865348816,
0.319655179977417
],
... | {
"a": 4.093536853790283,
"b": 4.093536853790283,
"c": 17.520030975341797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaTe | general_inorganic | false | null | 0.7853 | 0.00436 | -0.438633 | false | null | null |
mp-1001835 | [
"Li",
"B"
] | [
3,
3,
5,
5
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] | {
"a": 4.009703636169434,
"b": 4.009703636169434,
"c": 3.0953803062438965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiB | hard_negative | true | 2 | 0 | 0 | -0.224688 | true | [
"li",
"metallic"
] | null |
mp-10026 | [
"Sc",
"Te"
] | [
21,
21,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.163354396820068,
"b": 4.163354396820068,
"c": 6.882879734039307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScTe | hard_negative | false | null | 0 | 0 | -1.388612 | true | [
"metallic"
] | null |
mp-10027 | [
"Ti",
"Se"
] | [
22,
22,
34,
34
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.438551902770996,
"b": 3.438551902770996,
"c": 6.942640781402588,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiSe | hard_negative | false | null | 0 | 0.264816 | -1.098327 | true | [
"metallic"
] | null |
mp-10033 | [
"S",
"Nb"
] | [
41,
41,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.37381142377853394
],
[
0.6666666865348816,
0.3333333432674408,
0.8738114237785339
],
[
0.3333333432674408,
0.6666666865348816,
0.12618857622146606
],
[
0.66... | {
"a": 3.368767738342285,
"b": 3.368767738342285,
"c": 12.624665260314941,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbS2 | hard_negative | false | null | 0 | 0 | -1.348541 | true | [
"sulfide",
"metallic"
] | null |
mp-10052 | [
"Ti",
"As"
] | [
22,
22,
33,
33
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.680187463760376,
"b": 3.680187463760376,
"c": 6.023666858673096,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiAs | hard_negative | false | null | 0 | 0.011023 | -1.04284 | true | [
"metallic"
] | null |
mp-1005752 | [
"In",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
49,
49
] | 8 | 2 | [
[
0.34932568669319153,
0.17466284334659576,
0.75
],
[
0.8253371715545654,
0.17466284334659576,
0.75
],
[
0.8253371715545654,
0.6506743431091309,
0.75
],
[
0.6506743431091309,
0.8253371715545654,
0.25
],
[
0.17466284334659576,
0.8253371715545654... | {
"a": 7.027517318725586,
"b": 7.027517318725586,
"c": 5.603368282318115,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm3In | hard_negative | false | null | 0 | 0.011247 | -0.360318 | true | [
"metallic"
] | null |
mp-1005760 | [
"Os",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
76,
76
] | 8 | 2 | [
[
0.17189399898052216,
0.3437879979610443,
0.25
],
[
0.17189399898052216,
0.8281059861183167,
0.25
],
[
0.6562119722366333,
0.8281059861183167,
0.25
],
[
0.8281059861183167,
0.6562119722366333,
0.75
],
[
0.8281059861183167,
0.17189399898052216,... | {
"a": 6.263838291168213,
"b": 6.263838291168213,
"c": 5.445157051086426,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tl3Os | hard_negative | false | null | 0 | 0.973043 | 0.973043 | true | [
"metallic"
] | null |
mp-1005761 | [
"Sm",
"Gd"
] | [
62,
62,
64,
64,
64,
64,
64,
64
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.834398627281189,
0.16560138761997223,
0.75
],
[
0.33120277523994446,
0.16560138761997223,
0.75
],
[
0.834398627281189,
0.6687971949577332,
... | {
"a": 7.323601245880127,
"b": 7.323601245880127,
"c": 5.911616325378418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmGd3 | hard_negative | false | null | 0 | 0.002222 | 0.002222 | true | [
"metallic"
] | null |
mp-1005762 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
62,
62,
79,
79
] | 8 | 2 | [
[
0.3544740080833435,
0.17723700404167175,
0.75
],
[
0.8227630257606506,
0.17723700404167175,
0.75
],
[
0.8227630257606506,
0.6455259919166565,
0.75
],
[
0.6455259919166565,
0.8227630257606506,
0.25
],
[
0.17723700404167175,
0.8227630257606506,... | {
"a": 7.028066158294678,
"b": 7.028066158294678,
"c": 5.25986385345459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm3Au | hard_negative | false | null | 0 | 0.196956 | -0.236852 | true | [
"metallic"
] | null |
mp-1005895 | [
"Sm",
"Gd"
] | [
62,
62,
62,
62,
62,
62,
64,
64
] | 8 | 2 | [
[
0.16643886268138885,
0.3328777253627777,
0.25
],
[
0.6671222448348999,
0.83356112241745,
0.25
],
[
0.16643886268138885,
0.83356112241745,
0.25
],
[
0.83356112241745,
0.6671222448348999,
0.75
],
[
0.3328777253627777,
0.16643886268138885,
0... | {
"a": 7.348885536193848,
"b": 7.348885536193848,
"c": 5.878399848937988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm3Gd | hard_negative | false | null | 0 | 0.635473 | 0.635473 | true | [
"metallic"
] | null |
mp-1006059 | [
"Tl",
"Bi"
] | [
81,
81,
81,
81,
81,
81,
83,
83
] | 8 | 2 | [
[
0.16909968852996826,
0.3381993770599365,
0.25
],
[
0.6618006229400635,
0.8309003114700317,
0.25
],
[
0.16909968852996826,
0.8309003114700317,
0.25
],
[
0.8309003114700317,
0.6618006229400635,
0.75
],
[
0.3381993770599365,
0.16909968852996826,... | {
"a": 7.470706939697266,
"b": 7.470706939697266,
"c": 5.291440010070801,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tl3Bi | hard_negative | false | null | 0 | 0 | -0.032464 | true | [
"metallic"
] | null |
mp-1006127 | [
"Mo",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
42,
42
] | 8 | 2 | [
[
0.17402400076389313,
0.34804800152778625,
0.25
],
[
0.17402400076389313,
0.8259760141372681,
0.25
],
[
0.6519520282745361,
0.8259760141372681,
0.25
],
[
0.8259760141372681,
0.6519520282745361,
0.75
],
[
0.8259760141372681,
0.17402400076389313... | {
"a": 6.1500420570373535,
"b": 6.1500420570373535,
"c": 5.557072162628174,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pa3Mo | hard_negative | false | null | 0 | 0.211593 | 0.211593 | true | [
"metallic"
] | null |
mp-1006132 | [
"Hf",
"Pb"
] | [
72,
72,
72,
72,
72,
72,
82,
82
] | 8 | 2 | [
[
0.3282759487628937,
0.16413797438144684,
0.75
],
[
0.8358620405197144,
0.16413797438144684,
0.75
],
[
0.8358620405197144,
0.6717240810394287,
0.75
],
[
0.6717240810394287,
0.8358620405197144,
0.25
],
[
0.16413797438144684,
0.8358620405197144,... | {
"a": 6.2925567626953125,
"b": 6.2925567626953125,
"c": 5.1291279792785645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf3Pb | hard_negative | false | null | 0 | 0.031697 | -0.039817 | true | [
"metallic"
] | null |
mp-1006164 | [
"Pm",
"Pu"
] | [
61,
61,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3246000111103058,
0.1623000055551529,
0.75
],
[
0.8377000093460083,
0.1623000055551529,
0.75
],
[
0.8377000093460083,
0.6754000186920166,
... | {
"a": 6.953449726104736,
"b": 6.953449726104736,
"c": 5.553093910217285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmPu3 | hard_negative | false | null | 0 | 0.227008 | 0.227008 | true | [
"metallic"
] | null |
mp-1006258 | [
"Er",
"Pu"
] | [
68,
68,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3280099928379059,
0.16400499641895294,
0.75
],
[
0.8359950184822083,
0.16400499641895294,
0.75
],
[
0.8359950184822083,
0.6719899773597717,
... | {
"a": 6.844958305358887,
"b": 6.844958305358887,
"c": 5.498161792755127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErPu3 | hard_negative | false | null | 0 | 0.188007 | 0.188007 | true | [
"metallic"
] | null |
mp-1006323 | [
"Ce",
"Lu"
] | [
58,
58,
71,
71,
71,
71,
71,
71
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16593819856643677,
0.33187639713287354,
0.25
],
[
0.6681236028671265,
0.8340618014335632,
0.25
],
[
0.16593819856643677,
0.8340618014335632,... | {
"a": 7.0593390464782715,
"b": 7.0593390464782715,
"c": 5.635430335998535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeLu3 | hard_negative | false | null | 0 | 0.024845 | 0.024845 | true | [
"metallic"
] | null |
mp-1006351 | [
"Y",
"Ce"
] | [
58,
58,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3326739966869354,
0.1663369983434677,
0.75
],
[
0.8336629867553711,
0.1663369983434677,
0.75
],
[
0.8336629867553711,
0.6673259735107422,
... | {
"a": 7.197201728820801,
"b": 7.197201728820801,
"c": 5.703369140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeY3 | hard_negative | false | null | 0 | 0.075232 | 0.075232 | true | [
"metallic"
] | null |
mp-1007761 | [
"H",
"W"
] | [
1,
1,
74,
74
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 2.948958158493042,
"b": 2.948958158493042,
"c": 4.765203952789307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HW | hard_negative | false | null | 0 | 0.161137 | 0.161137 | true | [
"metallic"
] | null |
mp-1007824 | [
"N",
"Ga"
] | [
31,
31,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] | {
"a": 3.2044334411621094,
"b": 3.2044334411621094,
"c": 8.474509239196777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaN | general_inorganic | false | null | 0.9819 | 0.353556 | -0.316493 | false | null | null |
mp-1007906 | [
"H",
"Er"
] | [
68,
68,
1,
1
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.6065220832824707,
"b": 3.6065220832824707,
"c": 5.354499816894531,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErH | hard_negative | false | null | 0 | 0.168643 | -0.429064 | true | [
"metallic"
] | null |
mp-1007992 | [
"H",
"Cr"
] | [
24,
24,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.6851980686187744,
"b": 2.6851980686187744,
"c": 4.650100231170654,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrH | hard_negative | false | null | 0 | 0.365934 | 0.365934 | true | [
"metallic"
] | null |
mp-1008483 | [
"N",
"Cd"
] | [
48,
48,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.3467721939086914,
"b": 3.3467721939086914,
"c": 5.867335796356201,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdN | hard_negative | false | null | 0 | 0.960463 | 0.960463 | true | [
"metallic"
] | null |
mp-1008488 | [
"Pd",
"Bi"
] | [
83,
83,
46,
46
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.280816555023193,
"b": 4.280816555023193,
"c": 5.697799205780029,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiPd | hard_negative | false | null | 0 | 0 | -0.299458 | true | [
"metallic"
] | null |
mp-1008500 | [
"O",
"Ba"
] | [
56,
56,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.818633556365967,
"b": 3.818633556365967,
"c": 6.654199123382568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaO | general_inorganic | false | null | 2.3602 | 0.018888 | -2.804754 | false | [
"oxide"
] | null |
mp-10125 | [
"Sb",
"Ir"
] | [
51,
51,
77,
77
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.062593936920166,
"b": 4.062593936920166,
"c": 5.59965181350708,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SbIr | hard_negative | false | null | 0 | 0.081178 | -0.258439 | true | [
"metallic"
] | null |
mp-1013525 | [
"S",
"V"
] | [
23,
23,
16,
16,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.8672310709953308
],
[
0.6666666865348816,
0.3333333432674408,
0.3672310709953308
],
[
0.3333333432674408... | {
"a": 3.1878180503845215,
"b": 3.1878180503845215,
"c": 12.63174057006836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VS2 | hard_negative | false | null | 0 | 0 | -1.200986 | true | [
"sulfide",
"metallic"
] | null |
mp-1014 | [
"Mn",
"Zr"
] | [
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.061516501009464264
],
[
0.6666666865348816,
0.3333333432674408,
0.561516523361206
],
[
0.6666666865348816,
0.3333333432674408,
0.938483476638794
],
[
0.3333333432674408,
0.6666666865348816,
0.43848350644111633
... | {
"a": 5.258017539978027,
"b": 5.258017539978027,
"c": 8.608946800231934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrMn2 | hard_negative | false | null | 0 | 0.002353 | -0.185062 | true | [
"metallic"
] | null |
mp-1014307 | [
"C",
"Zr"
] | [
40,
40,
6,
6
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3914761543273926,
"b": 3.3914761543273926,
"c": 5.290052890777588,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrC | hard_negative | false | null | 0 | 0.168518 | -0.845135 | true | [
"metallic"
] | null |
mp-1015 | [
"Mn",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0,
0,
0.09380272775888443
],
[
0,
0,
0.5938027501106262
],
[
0,
0,
0.9061972498893738
],
[
0,
0,
0.40619727969169617
],
[
0.3333333432674408,
0.6666666865348816,
0.8440876007080078
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 5.263131618499756,
"b": 5.263131618499756,
"c": 17.17397117614746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrMn2 | hard_negative | false | null | 0 | 0.003558 | -0.183857 | true | [
"metallic"
] | null |
mp-1016073 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
0.5695549845695496,
0.1391099989414215,
0.6050379872322083
],
[
0.8608899712562561,
0.43044498562812805,
0.6050379872322083
],
[
0.5695549845695496,
0.43044498562812805,
0.6050379872322083
],
[
0.43044498562812805,
0.8608899712562561,
0.39496201276779175... | {
"a": 10.586881637573242,
"b": 10.586881637573242,
"c": 11.042884826660156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrN2 | hard_negative | false | null | 0.0122 | 0.425768 | -0.07369 | false | null | null |
mp-1017510 | [
"Mg",
"Te"
] | [
12,
12,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.21429443359375,
"b": 4.21429443359375,
"c": 6.862111568450928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgTe | general_inorganic | false | null | 0.9877 | 0.054864 | -1.016706 | false | null | null |
mp-1017530 | [
"H",
"V"
] | [
23,
23,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.7355802059173584,
"b": 2.7355802059173584,
"c": 4.935967922210693,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VH | hard_negative | false | null | 0 | 0.285055 | 0.0863 | true | [
"metallic"
] | null |
mp-1017532 | [
"N",
"V"
] | [
23,
23,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.7543301582336426,
"b": 2.7543301582336426,
"c": 5.3096818923950195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VN | hard_negative | false | null | 0 | 0.107962 | -1.244566 | true | [
"metallic"
] | null |
mp-1017533 | [
"N",
"Y"
] | [
39,
39,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.4211361408233643,
"b": 3.4211361408233643,
"c": 6.022019863128662,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YN | general_inorganic | false | null | 0.2059 | 0.355125 | -1.644492 | false | null | null |
mp-1017546 | [
"N",
"Zr"
] | [
40,
40,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.216629981994629,
"b": 3.216629981994629,
"c": 5.709400177001953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrN | hard_negative | false | null | 0 | 0.343186 | -1.63232 | true | [
"metallic"
] | null |
mp-1018019 | [
"S",
"Pb"
] | [
82,
82,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.119114398956299,
"b": 4.119114398956299,
"c": 7.349536418914795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PbS | hard_negative | false | null | 0.0119 | 0.061973 | -0.722077 | false | [
"sulfide"
] | null |
mp-1018053 | [
"Cu",
"In"
] | [
49,
49,
29,
29
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.176638126373291,
"b": 4.176638126373291,
"c": 4.935655117034912,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InCu | hard_negative | false | null | 0 | 0.049937 | 0.012688 | true | [
"metallic"
] | null |
mp-1018659 | [
"O",
"Ce"
] | [
58,
58,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0... | {
"a": 3.820065975189209,
"b": 3.820065975189209,
"c": 5.998132228851318,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeO2 | general_inorganic | false | null | 0.8878 | 0.429446 | -3.49773 | false | [
"oxide"
] | null |
mp-1018686 | [
"H",
"Er"
] | [
68,
68,
1,
1,
1,
1
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.4060960114002228
],
[
0.3333333432674408,
0.6666666865348816,
0.5939040184020996
],
[
0.3333333432674408... | {
"a": 3.535581588745117,
"b": 3.535581588745117,
"c": 6.316230773925781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErH2 | hard_negative | false | null | 0 | 0.202885 | -0.594056 | true | [
"metallic"
] | null |
mp-10187 | [
"Te",
"Ir"
] | [
52,
52,
77,
77
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.111408233642578,
"b": 4.111408233642578,
"c": 5.664143085479736,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TeIr | hard_negative | false | null | 0 | 0.496103 | 0.221213 | true | [
"metallic"
] | null |
mp-1018716 | [
"N",
"Hf"
] | [
72,
72,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9059249758720398
],
[
0,
0,
0.09407500177621841
],
[
0,
0,
0.4059250056743622
],
[
0,
0,
0.5940750241279602
]
] | {
"a": 3.256916046142578,
"b": 3.256916046142578,
"c": 7.606698989868164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfN2 | general_inorganic | false | null | 0.5762 | 0.456862 | -1.07843 | false | null | null |
mp-1018730 | [
"Cu",
"In"
] | [
49,
49,
49,
49,
29,
29
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.691364288330078,
"b": 4.691364288330078,
"c": 6.901902198791504,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | In2Cu | hard_negative | false | null | 0 | 0.18694 | 0.162107 | true | [
"metallic"
] | null |
mp-1018733 | [
"N",
"Ir"
] | [
77,
77,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9163910150527954
],
[
0,
0,
0.08360899984836578
],
[
0,
0,
0.416390985250473
],
[
0,
0,
0.5836089849472046
]
] | {
"a": 3.094899892807007,
"b": 3.094899892807007,
"c": 7.495540142059326,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrN2 | hard_negative | false | null | 0 | 0.749338 | 0.749338 | true | [
"metallic"
] | null |
mp-1018794 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
32,
32
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.7368597984313965,
"b": 4.7368597984313965,
"c": 6.098867893218994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Ge | hard_negative | false | null | 0 | 0.152813 | -0.191083 | true | [
"metallic"
] | null |
mp-1018795 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.058418273925781,
"b": 5.058418273925781,
"c": 6.27390718460083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Sn | hard_negative | false | null | 0 | 0.083131 | -0.083968 | true | [
"metallic"
] | null |
mp-1018796 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.624605655670166,
"b": 4.624605655670166,
"c": 6.084333896636963,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Si | hard_negative | false | null | 0 | 0.160031 | 0.051432 | true | [
"metallic"
] | null |
mp-1018807 | [
"Se",
"Mo"
] | [
42,
42,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.3689502477645874
],
[
0.6666666865348816,
0.3333333432674408,
0.6310497522354126
],
[
0.6666666865348816,
0.3333333432674408,
0.8689502477645874
],
[
0.3333... | {
"a": 3.326042652130127,
"b": 3.326042652130127,
"c": 13.89686107635498,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoSe2 | general_inorganic | false | null | 1.2544 | 0.003325 | -0.746611 | false | null | null |
mp-1018809 | [
"S",
"Mo"
] | [
42,
42,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.36774304509162903
],
[
0.6666666865348816,
0.3333333432674408,
0.6322569847106934
],
[
0.6666666865348816,
0.3333333432674408,
0.8677430152893066
],
[
0.333... | {
"a": 3.185432195663452,
"b": 3.185432195663452,
"c": 13.178390502929688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoS2 | general_inorganic | false | null | 1.3361 | 0.002389 | -0.963753 | false | [
"sulfide"
] | null |
mp-1018850 | [
"C",
"Os"
] | [
76,
76,
6,
6,
6,
6
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9105499982833862
],
[
0,
0,
0.08945000171661377
],
[
0,
0,
0.41054999828338623
],
[
0,
0,
0.5894500017166138
]
] | {
"a": 2.877570152282715,
"b": 2.877570152282715,
"c": 7.994294166564941,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | OsC2 | hard_negative | false | null | 0.0464 | 0.579757 | 0.579757 | false | null | null |
mp-1018851 | [
"N",
"Os"
] | [
76,
76,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9119709730148315
],
[
0,
0,
0.08802899718284607
],
[
0,
0,
0.41197100281715393
],
[
0,
0,
0.5880290269851685
]
] | {
"a": 3.0345358848571777,
"b": 3.0345358848571777,
"c": 7.432614803314209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | OsN2 | hard_negative | false | null | 0 | 0.659643 | 0.659643 | true | [
"metallic"
] | null |
mp-1018947 | [
"N",
"Pt"
] | [
78,
78,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9231430292129517
],
[
0,
0,
0.07685700058937073
],
[
0,
0,
0.4231429994106293
],
[
0,
0,
0.5768569707870483
]
] | {
"a": 3.225461483001709,
"b": 3.225461483001709,
"c": 7.805206775665283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PtN2 | hard_negative | false | null | 0 | 0.687964 | 0.687964 | true | [
"metallic"
] | null |
mp-1018948 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3944992125034332
],
[
0.6666666865348816,
0.3333333432674408,
0.6055008172988892
],
[
0.6666666865348816,
0.3333333432674408,
0.8944991827011108
],
[
0.3333333432674408,
0.6666666865348816,
0.10550078749656677
... | {
"a": 2.850524425506592,
"b": 2.850524425506592,
"c": 9.834762573242188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Re2N | hard_negative | false | null | 0 | 0.053989 | -0.025098 | true | [
"metallic"
] | null |
mp-1019051 | [
"C",
"Re"
] | [
75,
75,
6,
6,
6,
6
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5158908367156982
],
[
0.3333333432674408,
0.6666666865348816,
0.48410919308662415
],
[
0.333333343267440... | {
"a": 2.572489023208618,
"b": 2.572489023208618,
"c": 10.023479461669922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReC2 | hard_negative | false | null | 0 | 0.849908 | 0.823236 | true | [
"metallic"
] | null |
mp-1019083 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.913532018661499
],
[
0,
0,
0.08646800369024277
],
[
0,
0,
0.41353198885917664
],
[
0,
0,
0.586467981338501
]
] | {
"a": 2.929028034210205,
"b": 2.929028034210205,
"c": 7.782055854797363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReN2 | hard_negative | false | null | 0 | 0.233687 | 0.194143 | true | [
"metallic"
] | null |
mp-1019258 | [
"F",
"Sr"
] | [
38,
38,
9,
9,
9,
9
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 4.151679992675781,
"b": 4.151679992675781,
"c": 5.871488094329834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrF2 | general_inorganic | false | null | 5.9375 | 0.170965 | -4.037848 | false | [
"halide"
] | null |
mp-1019272 | [
"N",
"Ta"
] | [
73,
73,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9092159867286682
],
[
0,
0,
0.0907839983701706
],
[
0,
0,
0.4092159867286682
],
[
0,
0,
0.5907840132713318
]
] | {
"a": 3.070158004760742,
"b": 3.070158004760742,
"c": 7.769893169403076,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaN2 | hard_negative | false | null | 0 | 0.438317 | -0.705447 | true | [
"metallic"
] | null |
mp-1019276 | [
"Se",
"Ta"
] | [
73,
73,
34,
34,
34,
34
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.8741075992584229
],
[
0.6666666865348816,
0.3333333432674408,
0.12589238584041595
],
[
0.666666686534881... | {
"a": 3.4741008281707764,
"b": 3.4741008281707764,
"c": 13.420589447021484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaSe2 | hard_negative | false | null | 0 | 0 | -0.932054 | true | [
"metallic"
] | null |
mp-1019316 | [
"N",
"Tc"
] | [
43,
43,
43,
43,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.39245283603668213
],
[
0.6666666865348816,
0.3333333432674408,
0.6075471639633179
],
[
0.6666666865348816,
0.3333333432674408,
0.8924528360366821
],
[
0.3333333432674408,
0.6666666865348816,
0.10754714906215668
... | {
"a": 2.824700117111206,
"b": 2.824700117111206,
"c": 9.680790901184082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc2N | hard_negative | false | null | 0 | 0 | -0.232959 | true | [
"metallic"
] | null |
mp-1019317 | [
"B",
"Tc"
] | [
43,
43,
5,
5,
5,
5
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.952046275138855
],
[
0.6666666865348816,
0.3333333432674408,
0.04795373976230621
],
[
0.6666666865348816... | {
"a": 2.8907182216644287,
"b": 2.8907182216644287,
"c": 7.435312747955322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TcB2 | hard_negative | false | null | 0 | 0 | -0.47248 | true | [
"metallic"
] | null |
mp-1019322 | [
"Te",
"W"
] | [
52,
52,
52,
52,
74,
74
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.870815098285675
],
[
0.6666666865348816,
0.3333333432674408,
0.12918490171432495
],
[
0.6666666865348816,
0.3333333432674408,
0.37081509828567505
],
[
0.3333333432674408,
0.6666666865348816,
0.629184901714325
]... | {
"a": 3.561546564102173,
"b": 3.561546564102173,
"c": 14.8472261428833,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Te2W | general_inorganic | false | null | 0.9389 | 0.033608 | -0.082943 | false | null | null |
mp-10204 | [
"Mn",
"Se"
] | [
25,
25,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 3.8593697547912598,
"b": 3.8593697547912598,
"c": 5.972411155700684,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnSe | hard_negative | false | null | 0 | 0.011684 | -0.938218 | true | [
"metallic"
] | null |
mp-1022717 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.9408450126647949
],
[
0.3333333432674408,
0.6666666865348816,
0.059154998511075974
],
[
0.3333333432674408,
... | {
"a": 4.186061382293701,
"b": 4.186061382293701,
"c": 25.692012786865234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeSe2 | general_inorganic | false | null | 0.2917 | 0.191738 | -1.747391 | false | null | null |
mp-1023 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6064500212669373
],
[
0.3333333432674408,
0.66666668... | {
"a": 8.279711723327637,
"b": 8.279711723327637,
"c": 8.081977844238281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ho2Co17 | hard_negative | false | null | 0 | 0 | -0.078508 | true | [
"metallic"
] | null |
mp-1025402 | [
"Cu",
"Sr"
] | [
38,
38,
38,
38,
29,
29,
29,
29
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6215564012527466
],
[
0.6666666865348816,
0.3333333432674408,
0.3784436285495758
],
[
0.6666666865348816,
0.3333333432674408,
0.12155637890100479
],
[
0.3333333432674408,
0.6666666865348816,
0.8784435987472534
... | {
"a": 4.27919340133667,
"b": 4.27919340133667,
"c": 15.75811767578125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrCu | hard_negative | false | null | 0 | 0 | -0.059503 | true | [
"metallic"
] | null |
mp-1025406 | [
"Li",
"P"
] | [
3,
3,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.10689499974250793
],
[
0.3333333432674408,
0.6666666865348816,
0.8931049704551697
],
[
0.333333343267440... | {
"a": 4.234338283538818,
"b": 4.234338283538818,
"c": 8.038604736328125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiP3 | hard_negative | true | 2 | 0 | 0.655289 | 0.296449 | true | [
"li",
"metallic"
] | null |
mp-1025425 | [
"H",
"Co"
] | [
27,
27,
27,
27,
27,
27,
1,
1
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.08888725936412811
],
[
0.6666666865348816,
0.3333333432674408,
0.5888872742652893
],
[
0.3333333432674408,
0.6666666865348816,
0.4111127257347107
],
[
0.6666666865348816,
0.3333333432674408,
0.9111127257347107
... | {
"a": 2.516693115234375,
"b": 2.516693115234375,
"c": 12.109163284301758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co3H | hard_negative | false | null | 0 | 0.004233 | -0.021738 | true | [
"metallic"
] | null |
mp-1025440 | [
"Cu",
"Ge"
] | [
29,
29,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.07560999691486359
],
[
0.3333333432674408,
0.6666666865348816,
0.9243900179862976
],
[
0.333333343267440... | {
"a": 4.345438003540039,
"b": 4.345438003540039,
"c": 8.934915542602539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuGe3 | hard_negative | false | null | 0 | 0.307626 | 0.307626 | true | [
"metallic"
] | null |
mp-1025443 | [
"Cd",
"Th"
] | [
90,
90,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.1543409526348114,
0.3086819052696228,
0.75
],
[
0.845659077167511,
0.6913180947303772,
0.25
],
[
0.6913180947303772,
0.845659077167511,
... | {
"a": 6.831802845001221,
"b": 6.831802845001221,
"c": 4.927011966705322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThCd3 | hard_negative | false | null | 0 | 0 | -0.187695 | true | [
"metallic"
] | null |
mp-1025503 | [
"Cr",
"Co"
] | [
24,
24,
24,
24,
24,
24,
27,
27
] | 8 | 2 | [
[
0.32958099246025085,
0.16479049623012543,
0.75
],
[
0.6704189777374268,
0.8352094888687134,
0.25
],
[
0.8352094888687134,
0.16479049623012543,
0.75
],
[
0.16479049623012543,
0.8352094888687134,
0.25
],
[
0.8352094888687134,
0.6704189777374268... | {
"a": 5.082727909088135,
"b": 5.082727909088135,
"c": 4.08336877822876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cr3Co | hard_negative | false | null | 0 | 0.252124 | 0.252124 | true | [
"metallic"
] | null |
mp-10256 | [
"V",
"Te"
] | [
23,
23,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.115933895111084,
"b": 4.115933895111084,
"c": 6.049172878265381,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VTe | hard_negative | false | null | 0 | 0.150414 | -0.378139 | true | [
"metallic"
] | null |
mp-1039075 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
83,
83
] | 8 | 2 | [
[
0.8372367024421692,
0.16276326775550842,
0.25
],
[
0.32552653551101685,
0.16276326775550842,
0.25
],
[
0.8372367024421692,
0.6744734644889832,
0.25
],
[
0.6744734644889832,
0.8372367024421692,
0.75
],
[
0.16276326775550842,
0.3255265355110168... | {
"a": 6.380636692047119,
"b": 6.380636692047119,
"c": 5.4879984855651855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Bi | hard_negative | false | null | 0 | 0.061159 | -0.050507 | true | [
"metallic"
] | null |
mp-1039119 | [
"Mg",
"Al"
] | [
12,
12,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.32237982749938965,
0.16118991374969482,
0.75
],
[
0.8388100862503052,
0.16118991374969482,
0.75
],
[
0.8388100862503052,
0.6776201725006104,... | {
"a": 5.848726272583008,
"b": 5.848726272583008,
"c": 4.666289329528809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAl3 | hard_negative | false | null | 0 | 0.03433 | 0.025411 | true | [
"metallic"
] | null |
mp-1039123 | [
"Ca",
"Zn"
] | [
20,
20,
30,
30
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 5.193846225738525,
"b": 5.193846225738525,
"c": 6.209479808807373,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaZn | hard_negative | false | null | 0 | 0.463384 | 0.21589 | true | [
"metallic"
] | null |
mp-1039199 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5790619850158691
],
[
0.6666666865348816,
0.3333333432674408,
0.9209380149841309
],
[
0.3333333432674408... | {
"a": 3.468287706375122,
"b": 3.468287706375122,
"c": 16.79852294921875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaMg2 | hard_negative | false | null | 0 | 0.203915 | 0.086417 | true | [
"metallic"
] | null |
mp-1039217 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.41521498560905457
],
[
0.3333333432674408,
0.6666666865348816,
0.08478499948978424
],
[
0.66666668653488... | {
"a": 3.152535915374756,
"b": 3.152535915374756,
"c": 15.673068046569824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgCd2 | hard_negative | false | null | 0 | 0.09228 | 0.029192 | true | [
"metallic"
] | null |
mp-1039227 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4076730012893677
],
[
0.6666666865348816,
0.3333333432674408,
0.09232699871063232
],
[
0.3333333432674408,
0.6666666865348816,
0.9076730012893677
],
[
0.3333333432674408,
0.6666666865348816,
0.5923269987106323
... | {
"a": 3.773745536804199,
"b": 3.773745536804199,
"c": 17.610219955444336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ca2Mg | hard_negative | false | null | 0 | 0.111476 | 0.052727 | true | [
"metallic"
] | null |
mp-1039262 | [
"Ca",
"Zn"
] | [
20,
20,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2765510380268097,
0.13827551901340485,
0.75
],
[
0.8617244958877563,
0.13827551901340485,
0.75
],
[
0.8617244958877563,
0.7234489321708679,
... | {
"a": 6.488088130950928,
"b": 6.488088130950928,
"c": 4.337935924530029,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaZn3 | hard_negative | false | null | 0 | 0.064137 | -0.201287 | true | [
"metallic"
] | null |
mp-1039269 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.41429901123046875
],
[
0.6666666865348816,
0.3333333432674408,
0.08570100367069244
],
[
0.3333333432674408,
0.6666666865348816,
0.9142990112304688
],
[
0.3333333432674408,
0.6666666865348816,
0.5857009887695312
... | {
"a": 3.1226980686187744,
"b": 3.1226980686187744,
"c": 18.24009132385254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce2Mg | hard_negative | false | null | 0 | 0.083049 | 0.058788 | true | [
"metallic"
] | null |
mp-1039292 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
30,
30
] | 8 | 2 | [
[
0.8269035220146179,
0.17309649288654327,
0.25
],
[
0.34619298577308655,
0.17309649288654327,
0.25
],
[
0.8269035220146179,
0.6538069844245911,
0.25
],
[
0.6538069844245911,
0.8269035220146179,
0.75
],
[
0.17309649288654327,
0.3461929857730865... | {
"a": 7.220535755157471,
"b": 7.220535755157471,
"c": 5.682863235473633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ca3Zn | hard_negative | false | null | 0 | 0.129149 | -0.004752 | true | [
"metallic"
] | null |
mp-1039383 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.16012659668922424,
0.3202531933784485,
0.75
],
[
0.6797468066215515,
0.8398733735084534,
0.75
],
[
0.16012659668922424,
0.8398733735084534,
... | {
"a": 6.811356067657471,
"b": 6.811356067657471,
"c": 5.315927505493164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaMg3 | hard_negative | false | null | 0 | 0.056088 | -0.032036 | true | [
"metallic"
] | null |
mp-1039470 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12
] | 8 | 2 | [
[
0.8323109745979309,
0.1676889955997467,
0.25
],
[
0.3353779911994934,
0.1676889955997467,
0.25
],
[
0.8323109745979309,
0.6646220088005066,
0.25
],
[
0.6646220088005066,
0.8323109745979309,
0.75
],
[
0.1676889955997467,
0.3353779911994934,
... | {
"a": 6.902871608734131,
"b": 6.902871608734131,
"c": 5.359801769256592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce3Mg | hard_negative | false | null | 0 | 0.139116 | 0.12092 | true | [
"metallic"
] | null |
mp-1039495 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.41542500257492065
],
[
0.6666666865348816,
0.3333333432674408,
0.08457499742507935
],
[
0.3333333432674408,
0.6666666865348816,
0.9154250025749207
],
[
0.3333333432674408,
0.6666666865348816,
0.5845749974250793
... | {
"a": 3.169990062713623,
"b": 3.169990062713623,
"c": 15.515804290771484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Cd | hard_negative | false | null | 0 | 0.088234 | 0.022778 | true | [
"metallic"
] | null |
mp-1039581 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 5.566000461578369,
"b": 5.566000461578369,
"c": 6.469983100891113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeMg | hard_negative | false | null | 0 | 1.051976 | 1.015584 | true | [
"metallic"
] | null |
mp-1041974 | [
"O",
"Sb"
] | [
51,
51,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08875499665737152
],
[
0.6666666865348816,
0.3333333432674408,
0.4112449884414673
],
[
0.3333333432674408,
0.6666666865348816,
0.9112449884414673
],
[
0.3333333... | {
"a": 3.4127204418182373,
"b": 3.4127204418182373,
"c": 10.509203910827637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SbO2 | hard_negative | false | null | 0 | 0.402195 | -1.436811 | true | [
"oxide",
"metallic"
] | null |
mp-1041980 | [
"O",
"Ni"
] | [
28,
28,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08907900005578995
],
[
0.6666666865348816,
0.3333333432674408,
0.41092100739479065
],
[
0.3333333432674408,
0.6666666865348816,
0.9109209775924683
],
[
0.333333... | {
"a": 2.91215181350708,
"b": 2.91215181350708,
"c": 10.555270195007324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiO2 | general_inorganic | false | null | 1.2727 | 0.152259 | -0.66188 | false | [
"oxide"
] | null |
mp-1041983 | [
"O",
"Bi"
] | [
83,
83,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08730600029230118
],
[
0.6666666865348816,
0.3333333432674408,
0.4126940071582794
],
[
0.3333333432674408,
0.6666666865348816,
0.912693977355957
],
[
0.33333334... | {
"a": 3.5652880668640137,
"b": 3.5652880668640137,
"c": 11.142237663269043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiO2 | hard_negative | false | null | 0 | 0.226437 | -1.233327 | true | [
"oxide",
"metallic"
] | null |
mp-1041984 | [
"O",
"Sn"
] | [
50,
50,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4058620035648346
],
[
0.6666666865348816,
0.3333333432674408,
0.0941379964351654
],
[
0.3333333432674408,
0.6666666865348816,
0.5941380262374878
],
[
0.33333334... | {
"a": 3.2305755615234375,
"b": 3.2305755615234375,
"c": 10.79056167602539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SnO2 | general_inorganic | false | null | 2.0888 | 0.162026 | -1.945456 | false | [
"oxide"
] | null |
mp-10598 | [
"Cu",
"Sn"
] | [
29,
29,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.137527942657471,
"b": 4.137527942657471,
"c": 5.022738933563232,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuSn | hard_negative | false | null | 0 | 0.009224 | 0.009224 | true | [
"metallic"
] | null |
mp-1063752 | [
"B",
"Rh"
] | [
5,
5,
45,
45
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.9818522930145264,
"b": 2.9818522930145264,
"c": 5.555582046508789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BRh | hard_negative | false | null | 0 | 0.21355 | -0.215505 | true | [
"metallic"
] | null |
mp-1064367 | [
"Pd",
"Ba"
] | [
56,
56,
46,
46
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.156114101409912,
"b": 5.156114101409912,
"c": 5.508343696594238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaPd | hard_negative | false | null | 0 | 0 | -0.549201 | true | [
"metallic"
] | null |
mp-1064554 | [
"Rh",
"Bi"
] | [
83,
83,
45,
45
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.13416862487793,
"b": 4.13416862487793,
"c": 5.686954498291016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiRh | hard_negative | false | null | 0 | 0 | -0.193271 | true | [
"metallic"
] | null |
mp-10648 | [
"Se",
"Yb"
] | [
70,
70,
34,
34
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.760584831237793,
"b": 4.760584831237793,
"c": 5.543988227844238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbSe | general_inorganic | false | null | 2.2566 | 0.229766 | -1.621419 | false | null | null |
mp-1065394 | [
"N",
"Mo"
] | [
42,
42,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 2.8705079555511475,
"b": 2.8705079555511475,
"c": 5.706674098968506,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoN | hard_negative | false | null | 0 | 0.013843 | -0.532377 | true | [
"metallic"
] | null |
mp-1065577 | [
"O",
"Mg"
] | [
12,
12,
8,
8
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 3.4863779544830322,
"b": 3.4863779544830322,
"c": 4.178041458129883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgO | hard_negative | false | null | 0 | 0.063444 | -2.974866 | true | [
"oxide",
"metallic"
] | null |
mp-10656 | [
"Te",
"Tm"
] | [
69,
69,
52,
52
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.104551792144775,
"b": 4.104551792144775,
"c": 7.715492248535156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmTe | hard_negative | false | null | 0 | 0.06602 | -1.341494 | true | [
"metallic"
] | null |
mp-1066078 | [
"Pt",
"Bi"
] | [
83,
83,
78,
78
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.382296562194824,
"b": 4.382296562194824,
"c": 5.534214019775391,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiPt | hard_negative | false | null | 0 | 0 | -0.294186 | true | [
"metallic"
] | null |
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